A0A068B112_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B112, 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
1S93.6Very high98Very high96 Ų9638.2 Ų38.267%0.67120%0.203SC*.  0148.20-54.70000107.8L102S1-L102 WeakPolarHBondContact CA-O 3.41Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.26Å
2H97.7Very high97.9Very high50 Ų5036.5 Ų36.523%0.23120%0.197CC..EExtended strand (participates in β ladder)trans-139.3159.6-178.5-67.7-76.6000110.2D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.26Å; H2-D28 IonicContact CE1-OD2 3.56Å; H2-D28 IonicContact CG-OD2 2.64Å; H2-D28 IonicContact ND1-OD1 3.49Å; H2-D28 IonicContact ND1-OD2 3.06Å; H2-D28 PolarHBondContact ND1-OD2 2.82Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; H2-L102 PolarHBondContact N-O 2.77Å; H2-L102 VanDerWaalsContact N-O 3.13Å; H2-L102 PolarHBondContact O-N 3.01Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å
3S98.4Very high97.6Very high24 Ų2437.9 Ų37.917%0.16820%0.198CC..EExtended strand (participates in β ladder)trans-134.9152178.964.40000111.8V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.51Å; S3-V27 WeakPolarHBondContact O-CA 3.03Å; S3-D28 PolarHBondContact N-OD1 3.38Å; S3-D28 PolarHBondContact O-N 3.48Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 VanDerWaalsContact CB-OD1 3.26Å; S3-D101 WeakPolarHBondContact CB-OD1 3.29Å
4M98.8Very high97Very high1 Ų139.3 Ų39.31%0.00521%0.21CC..EExtended strand (participates in β ladder)trans-126.4124.3167.5-175.9172.161.500107.9Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.22Å; M4-Y6 HydrophobicContact SD-CE2 4.09Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.43Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; M4-C100 PolarHBondContact N-O 3.39Å; M4-C100 PolarHBondContact O-N 3.27Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.35Å; M4-C163 WeakPolarHBondContact CE-SG 3.23Å; M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.41Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.49Å; M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å
5R98.7Very high96.6Very high50 Ų5042.5 Ų42.519%0.18926%0.256CS..EExtended strand (participates in β ladder)trans-131.1135-177.8-58.8-60.7-176.589.46.2110.9F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.4Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; R5-Y26 PolarHBondContact N-O 3.08Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-M97 HydrophobicContact CG-SD 4.44Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; R5-Y98 WeakPolarHBondContact CA-O 3.43Å; R5-D101 IonicContact CZ-OD1 2.66Å; R5-D101 IonicContact NE-OD1 3.57Å; R5-D101 PolarHBondContact NE-OD1 2.8Å; R5-D101 IonicContact NH2-OD1 3.93Å; R5-D101 PolarHBondContact NH2-OD1 3.37Å; R5-D101 IonicContact NH2-OD2 2.76Å; R5-D101 PolarHBondContact NH2-OD2 2.86Å; R5-H112 PolarHBondContact NH2-CD2 2.88Å; R5-H112 PolarHBondContact NH2-CE1 2.94Å; R5-H112 PolarHBondContact NH2-NE2 3.42Å
6Y98.8Very high96.2Very high11 Ų1153.4 Ų53.44%0.04329%0.292CS..EExtended strand (participates in β ladder)trans-108.7137.7167.1-72-88.8000109.4M4 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.22Å; M4-Y6 HydrophobicContact SD-CE2 4.09Å; Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 WeakPolarHBondContact CA-O 3.5Å; Y6-F32 HydrophobicContact CE1-CZ 4.12Å; Y6-F32 HydrophobicContact CE2-CZ 4.5Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.26Å; Y6-V33 HydrophobicContact CE1-CG2 3.96Å; Y6-F66 HydrophobicContact CD1-CZ 4.39Å; Y6-F66 HydrophobicContact CE1-CZ 4.22Å; Y6-M97 WeakPolarHBondContact O-CA 3.34Å; Y6-Y98 AromaticContact CD2-CE2 3.91Å; Y6-Y98 HydrophobicContact CD2-CE2 3.91Å; Y6-Y98 AromaticContact CD2-CZ 3.8Å; Y6-Y98 HydrophobicContact CG-CE1 4.18Å; Y6-Y98 HydrophobicContact CG-CE2 4.35Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.64Å; Y6-Y98 VanDerWaalsContact O-N 3.09Å
7F98.8Very high95.9Very high83 Ų8353.8 Ų53.836%0.36431%0.311SS..EExtended strand (participates in β ladder)trans-121.5119.2176.4-57.9-96.4000109R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.4Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; F7-A23 WeakPolarHBondContact O-CA 3.04Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 3.25Å; F7-V24 PolarHBondContact O-N 2.85Å; F7-Y26 AromaticContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CE2 4.38Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CG 4.48Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.39Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.04Å; F7-M97 HydrophobicContact CE1-CG 3.31Å; F7-M97 HydrophobicContact CG-CG 4.47Å; F7-M97 HydrophobicContact CZ-CG 3.9Å
8Y98.8Very high95.7Very high5 Ų556.2 Ų56.22%0.0232%0.319CS..EExtended strand (participates in β ladder)trans-104.9140.8174.4-62.2-10.3000109.4F21 I22 A23 F66 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.04Å; Y8-F21 HydrophobicContact CD2-CE2 4.16Å; Y8-F21 AromaticContact CD2-CZ 3.89Å; Y8-F21 HydrophobicContact CD2-CZ 3.89Å; Y8-F21 HydrophobicContact CE1-CZ 4.47Å; Y8-F21 HydrophobicContact CE2-CZ 4.32Å; Y8-F21 HydrophobicContact CG-CE2 4.02Å; Y8-F21 AromaticContact CG-CZ 3.73Å; Y8-F21 HydrophobicContact CG-CZ 3.73Å; Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; Y8-A23 HydrophobicContact CD1-CB 3.45Å; Y8-A23 VanDerWaalsContact CD1-CB 3.45Å; Y8-A23 HydrophobicContact CE1-CB 3.53Å; Y8-F66 HydrophobicContact CE1-CD1 4.09Å; Y8-F66 AromaticContact CE1-CE1 3.59Å; Y8-F66 HydrophobicContact CE1-CE1 3.59Å; Y8-F66 AromaticContact CZ-CE1 3.78Å; Y8-F66 VanDerWaalsContact OH-CE1 3.31Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.16Å; Y8-Y73 AromaticContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CD2-CE2 3.72Å; Y8-Y73 AromaticContact CD2-CZ 3.89Å; Y8-Y73 HydrophobicContact CE2-CE2 4.42Å; Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.49Å; Y8-R96 PolarHBondContact N-O 2.83Å; Y8-R96 PolarHBondContact O-N 2.83Å; Y8-Y98 HydrophobicContact CD2-CE1 4.29Å; Y8-Y98 AromaticContact CE1-CE1 3.92Å; Y8-Y98 HydrophobicContact CE1-CE1 3.92Å; Y8-Y98 AromaticContact CE2-CE1 3.66Å; Y8-Y98 HydrophobicContact CE2-CE1 3.66Å; Y8-Y98 AromaticContact CZ-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 2.88Å
9T98.8Very high95.7Very high41 Ų4154.4 Ų54.425%0.25231%0.309SS..EExtended strand (participates in β ladder)trans-136.4119.4172.8-60.80000108.5F21 I22 I93 I94 Q95T9-F21 WeakPolarHBondContact O-CA 3.2Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.17Å; T9-I93 HydrophobicContact CG2-CG2 3.97Å; T9-I94 WeakPolarHBondContact CA-O 3.28Å; T9-Q95 HydrophobicContact CG2-CG 4.3Å
10A98.4Very high95.8Very high1 Ų155 Ų551%0.00831%0.306CS..EExtended strand (participates in β ladder)trans-114.1126.2173.200000109.3R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.17Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; A10-Y73 HydrophobicContact CB-CD1 3.76Å; A10-Y73 HydrophobicContact CB-CG 3.92Å; A10-L77 HydrophobicContact CB-CD1 4.06Å; A10-I93 CarbonylContact O-C 3.55Å; A10-I93 VanDerWaalsContact O-CA 3.32Å; A10-I93 WeakPolarHBondContact O-CA 3.3Å; A10-I94 HydrophobicContact CB-CB 4.5Å; A10-I94 PolarHBondContact N-O 2.84Å; A10-I94 PolarHBondContact O-N 3.11Å
11M97.7Very high95.9Very high58 Ų5852.4 Ų52.429%0.28629%0.292SS..EExtended strand (participates in β ladder)trans-126.6117.5-176-179.416868.900110.3R13 P19 R20 H92 I93M11-R13 VanDerWaalsContact CE-NH2 3.34Å; M11-R13 HydrophobicContact CG-CG 4.47Å; M11-P19 CarbonylContact O-C 3.53Å; M11-P19 WeakPolarHBondContact O-CA 3.46Å; M11-P19 WeakPolarHBondContact O-CB 3.39Å; M11-R20 PolarHBondContact N-O 2.93Å; M11-R20 PolarHBondContact O-N 3.42Å; M11-H92 CarbonylContact C-O 3.57Å; M11-H92 WeakPolarHBondContact CA-O 3.21Å; M11-I93 HydrophobicContact CB-CG1 4.17Å; M11-I93 HydrophobicContact CG-CD1 4.41Å; M11-I93 HydrophobicContact CG-CG1 3.85Å; M11-I93 HydrophobicContact SD-CD1 4.07Å; M11-I93 HydrophobicContact SD-CG1 4.18Å
12S96.2Very high96.2Very high18 Ų1849.6 Ų49.613%0.12627%0.269CS..  trans-69.7149.8171.472.70000110.6S91 H92S12-S91 PolarHBondContact O-OG 2.96Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 3.25Å; S12-H92 PolarHBondContact OG-O 2.82Å
13R94.1Very high96.2Very high55 Ų5547.2 Ų47.221%0.20826%0.258CS..  trans-143.572.6-176.1-59.4172.8175.3-175.4-12.5110.7M11 G15 R16 R20 D38M11-R13 VanDerWaalsContact CE-NH2 3.34Å; M11-R13 HydrophobicContact CG-CG 4.47Å; R13-G15 PolarHBondContact O-N 3.1Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 3.2Å; R13-R20 VanDerWaalsContact CZ-CB 3.4Å; R13-D38 IonicContact CZ-OD2 3.27Å; R13-D38 IonicContact NH1-OD1 3.5Å; R13-D38 IonicContact NH1-OD2 2.96Å; R13-D38 PolarHBondContact NH1-OD2 2.8Å; R13-D38 IonicContact NH2-OD2 2.8Å
14P90Very high96.3Very high57 Ų5747.1 Ų47.137%0.3726%0.256SS..THydrogen-bonded Turntrans-50.2129.8-176.9-26.534.8000112R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.22Å; P14-G90 WeakPolarHBondContact CG-O 3.37Å
15G89.8Confident96.3Very high88 Ų8847 Ų4791%0.90726%0.256SS*.THydrogen-bonded Turntrans74.23-178.700000116R13R13-G15 PolarHBondContact O-N 3.1Å
16R91.2Very high96.3Very high217 Ų21747.9 Ų47.982%0.81926%0.26SS*.SBendtrans-124.924.4179.6-57.5-173.8179.9-169.50.2113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 3.2Å; P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 3.31Å
17G90.2Very high96.3Very high60 Ų6047.4 Ų47.462%0.61926%0.258SS*.SBendtrans97.4-159.1178.200000113.8
18E93.3Very high96.2Very high97 Ų9745.2 Ų45.245%0.45325%0.25SS..SBendtrans-70.8158.3-179.4-71-64.8159.300112.2R20 R74E18-R20 PolarHBondContact O-N 2.73Å; E18-R74 WeakPolarHBondContact OE2-CD 3.33Å; E18-R74 IonicContact OE2-CZ 2.74Å; E18-R74 VanDerWaalsContact OE2-CZ 3.22Å; E18-R74 IonicContact OE2-NE 3.24Å; E18-R74 PolarHBondContact OE2-NE 2.84Å; E18-R74 IonicContact OE2-NH1 3.26Å; E18-R74 IonicContact OE2-NH2 3.19Å
19P95.3Very high96.1Very high21 Ų2152.4 Ų52.414%0.13629%0.289CS..PPolyproline II helixtrans-57137.3172.3-24.734.9000111.9M11 R74 L77M11-P19 CarbonylContact O-C 3.53Å; M11-P19 WeakPolarHBondContact O-CA 3.46Å; M11-P19 WeakPolarHBondContact O-CB 3.39Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.17Å; P19-L77 HydrophobicContact CB-CD1 3.53Å; P19-L77 HydrophobicContact CG-CD1 3.8Å
20R97.8Very high96Very high66 Ų6653.1 Ų53.125%0.24929%0.293CS..EExtended strand (participates in β ladder)trans-81.3135.9171.4-179.9-176.6-169.5173.113.8109.6A10 M11 R13 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.3Å; A10-R20 WeakPolarHBondContact CA-O 3.17Å; M11-R20 PolarHBondContact N-O 2.93Å; M11-R20 PolarHBondContact O-N 3.42Å; R13-R20 VanDerWaalsContact CZ-CB 3.4Å; E18-R20 PolarHBondContact O-N 2.73Å; R20-I22 HydrophobicContact CG-CG1 4.19Å; R20-D36 IonicContact CZ-OD1 3.74Å; R20-D36 IonicContact CZ-OD2 2.8Å; R20-D36 IonicContact NE-OD1 3.63Å; R20-D36 PolarHBondContact NE-OD1 2.83Å; R20-D36 IonicContact NE-OD2 2.84Å; R20-D36 VanDerWaalsContact NH2-CG 3.35Å; R20-D36 IonicContact NH2-OD1 3.85Å; R20-D36 PolarHBondContact NH2-OD1 3.28Å; R20-D36 IonicContact NH2-OD2 2.64Å; R20-D36 PolarHBondContact NH2-OD2 3.13Å; R20-S37 WeakPolarHBondContact CA-OG 3.23Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.29Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 WeakPolarHBondContact CG-OD1 3.43Å; R20-D38 IonicContact CZ-OD2 3.63Å; R20-D38 IonicContact NE-OD2 3.12Å
21F98.6Very high96Very high2 Ų255.5 Ų55.51%0.00930%0.304CS..EExtended strand (participates in β ladder)trans-115.3128.7172.1-179.8-98.8000110.1Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.04Å; Y8-F21 HydrophobicContact CD2-CE2 4.16Å; Y8-F21 AromaticContact CD2-CZ 3.89Å; Y8-F21 HydrophobicContact CD2-CZ 3.89Å; Y8-F21 HydrophobicContact CE1-CZ 4.47Å; Y8-F21 HydrophobicContact CE2-CZ 4.32Å; Y8-F21 HydrophobicContact CG-CE2 4.02Å; Y8-F21 AromaticContact CG-CZ 3.73Å; Y8-F21 HydrophobicContact CG-CZ 3.73Å; T9-F21 WeakPolarHBondContact O-CA 3.2Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; F21-A23 HydrophobicContact CE1-CB 3.85Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; F21-F35 AromaticContact CD1-CD1 3.9Å; F21-F35 HydrophobicContact CD1-CD1 3.9Å; F21-F35 AromaticContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; F21-S37 PolarHBondContact N-OG 2.77Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 3.31Å; F21-F66 HydrophobicContact CE1-CB 4.21Å; F21-F66 HydrophobicContact CE1-CD1 4.34Å; F21-N69 HydrophobicContact CE1-CB 4.08Å; F21-N69 HydrophobicContact CE2-CB 4.21Å; F21-N69 HydrophobicContact CZ-CB 3.69Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.41Å; F21-Y73 AromaticContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CG 4.09Å; F21-Y73 AromaticContact CE2-CD2 3.45Å; F21-Y73 HydrophobicContact CE2-CD2 3.45Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.45Å; F21-Y73 AromaticContact CE2-CE2 3.82Å; F21-Y73 HydrophobicContact CE2-CE2 3.82Å; F21-Y73 AromaticContact CE2-CG 3.94Å; F21-Y73 HydrophobicContact CE2-CG 3.94Å; F21-Y73 HydrophobicContact CZ-CD2 4.35Å; F21-Y73 HydrophobicContact CZ-CE2 4.49Å
22I98.8Very high96.1Very high36 Ų3652.8 Ų52.819%0.18529%0.29CS..EExtended strand (participates in β ladder)trans-122.5134.1173.4-61.8165.7000107.6Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.17Å; R20-I22 HydrophobicContact CG-CG1 4.19Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å
23A98.8Very high96.2Very high1 Ų152 Ų521%0.00829%0.285CS..EExtended strand (participates in β ladder)trans-122.9136.7167.800000109.7F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.04Å; Y8-A23 HydrophobicContact CD1-CB 3.45Å; Y8-A23 VanDerWaalsContact CD1-CB 3.45Å; Y8-A23 HydrophobicContact CE1-CB 3.53Å; F21-A23 HydrophobicContact CE1-CB 3.85Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.5Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 2.72Å; A23-F35 PolarHBondContact O-N 3.05Å; A23-F66 HydrophobicContact CB-CD1 3.62Å; A23-F66 HydrophobicContact CB-CE1 3.6Å; A23-F66 HydrophobicContact CB-CE2 4.49Å; A23-F66 HydrophobicContact CB-CG 4.12Å; A23-F66 HydrophobicContact CB-CZ 4.06Å
24V98.9Very high96.4Very high21 Ų2152.5 Ų52.513%0.12729%0.287CS..EExtended strand (participates in β ladder)trans-132.9143.8171.8-63.20000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 WeakPolarHBondContact CA-O 3.5Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 3.25Å; F7-V24 PolarHBondContact O-N 2.85Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.12Å
25G98.8Very high96.8Very high0 Ų049.9 Ų49.90%027%0.27CS..EExtended strand (participates in β ladder)trans-118.3140177.200000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; G25-Q31 WeakPolarHBondContact O-CA 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 3.27Å; G25-V33 PolarHBondContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.24Å
26Y98.8Very high97.3Very high68 Ų6846.7 Ų46.727%0.26723%0.232SC..EExtended strand (participates in β ladder)trans-124.8140.1177.5-77.1-100000110.7M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; R5-Y26 PolarHBondContact N-O 3.08Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CE2 4.38Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CG 4.48Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.31Å; Y26-Q31 HydrophobicContact CE2-CB 4.14Å; Y26-Q31 HydrophobicContact CE2-CG 3.95Å; Y26-F32 VanDerWaalsContact N-CE1 3.32Å
27V98.6Very high97.6Very high0 Ų037.7 Ų37.70%020%0.202CC..EExtended strand (participates in β ladder)trans-111118.7157.7175.60000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.51Å; S3-V27 WeakPolarHBondContact O-CA 3.03Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; V27-D29 PolarHBondContact O-N 3.35Å; V27-T30 PolarHBondContact N-O 3.23Å; V27-T30 WeakPolarHBondContact O-CB 3.28Å; V27-T30 PolarHBondContact O-N 3.42Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.37Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; V27-L178 HydrophobicContact CB-CD1 4.39Å; V27-L178 HydrophobicContact CB-CD2 4.5Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å
28D97.3Very high97.9Very high38 Ų3838.6 Ų38.620%0.20319%0.193CC..THydrogen-bonded Turntrans48.7-126.7-164.4-54.9-41.3000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.26Å; H2-D28 IonicContact CE1-OD2 3.56Å; H2-D28 IonicContact CG-OD2 2.64Å; H2-D28 IonicContact ND1-OD1 3.49Å; H2-D28 IonicContact ND1-OD2 3.06Å; H2-D28 PolarHBondContact ND1-OD2 2.82Å; S3-D28 PolarHBondContact N-OD1 3.38Å; S3-D28 PolarHBondContact O-N 3.48Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D96.4Very high98.1Very high156 Ų15635.7 Ų35.783%0.83419%0.185SC*.THydrogen-bonded Turntrans-91.78.5178.5-60-52.3000113.3V27V27-D29 PolarHBondContact O-N 3.35Å
30T98Very high98.1Very high55 Ų5540.3 Ų40.334%0.33723%0.225SC..EExtended strand (participates in β ladder)trans-101.3113.8-177.4-57.50000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.47Å; V27-T30 PolarHBondContact N-O 3.23Å; V27-T30 WeakPolarHBondContact O-CB 3.28Å; V27-T30 PolarHBondContact O-N 3.42Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 2.9Å; T30-A48 HydrophobicContact CG2-CB 4.32Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å
31Q98.5Very high98.1Very high52 Ų5240.9 Ų40.924%0.24324%0.24CC..EExtended strand (participates in β ladder)trans-67126.5172.4-167.1-177.5-700110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.31Å; Y26-Q31 HydrophobicContact CE2-CB 4.14Å; Y26-Q31 HydrophobicContact CE2-CG 3.95Å; Q31-V33 PolarHBondContact NE2-O 3.25Å; Q31-R47 HydrophobicContact CB-CB 4.5Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.37Å; Q31-R47 CarbonylContact O-C 3.55Å
32F98.5Very high98Very high0 Ų043.5 Ų43.50%026%0.256CS..EExtended strand (participates in β ladder)trans-117.2-23.1-178.775.1-83.7000114.3M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.12Å; Y6-F32 HydrophobicContact CE2-CZ 4.5Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.26Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 3.27Å; Y26-F32 VanDerWaalsContact N-CE1 3.32Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 2.9Å; F32-R47 PolarHBondContact O-N 3.29Å; F32-A48 HydrophobicContact CB-CB 4.24Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.38Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.15Å; F32-W50 AromaticContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.15Å; F32-W50 HydrophobicContact CG-CZ3 4.28Å; F32-I51 HydrophobicContact CD2-CD1 3.93Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.34Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.34Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.25Å; F32-Y170 AromaticContact CE2-CE2 3.64Å; F32-Y170 HydrophobicContact CE2-CE2 3.64Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.3Å; F32-Y170 AromaticContact CZ-CE2 3.78Å; F32-Y170 HydrophobicContact CZ-CE2 3.78Å
33V98.6Very high98Very high1 Ų148.7 Ų48.71%0.00627%0.274CS..EExtended strand (participates in β ladder)trans-139.2154.3175.8-72.20000112.9Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.96Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; G25-V33 PolarHBondContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.24Å; Q31-V33 PolarHBondContact NE2-O 3.25Å; V33-T44 HydrophobicContact CB-CG2 4.04Å; V33-T44 HydrophobicContact CG1-CG2 4.06Å; V33-E45 WeakPolarHBondContact CA-O 3.31Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; V33-W59 HydrophobicContact CG1-CH2 4.21Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å
34R98.8Very high97.9Very high66 Ų6648.9 Ų48.925%0.24928%0.275CS..EExtended strand (participates in β ladder)trans-141.9143169.9-178.3176.5173.991.15.3110.8A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.12Å; R34-D36 IonicContact CZ-OD2 2.73Å; R34-D36 IonicContact NE-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 3.11Å; R34-T44 WeakPolarHBondContact O-CA 3.37Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 3.2Å; R34-R47 HydrophobicContact CB-CG 3.93Å
35F98.8Very high97.9Very high3 Ų350.8 Ų50.81%0.01328%0.282CS..EExtended strand (participates in β ladder)trans-130143.9163.7175.6-85.4000109.3F21 I22 A23 P42 F66F21-F35 AromaticContact CD1-CD1 3.9Å; F21-F35 HydrophobicContact CD1-CD1 3.9Å; F21-F35 AromaticContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 2.72Å; A23-F35 PolarHBondContact O-N 3.05Å; F35-P42 HydrophobicContact CE2-CB 3.95Å; F35-P42 HydrophobicContact CZ-CB 3.83Å; F35-F66 HydrophobicContact CB-CB 3.99Å; F35-F66 HydrophobicContact CB-CD2 3.45Å; F35-F66 VanDerWaalsContact CB-CD2 3.45Å; F35-F66 HydrophobicContact CB-CE2 4.11Å; F35-F66 HydrophobicContact CB-CG 3.87Å; F35-F66 HydrophobicContact CD1-CB 3.63Å; F35-F66 HydrophobicContact CD1-CG 4.37Å; F35-F66 HydrophobicContact CD2-CB 3.67Å; F35-F66 HydrophobicContact CD2-CD2 4.07Å; F35-F66 HydrophobicContact CD2-CG 4.32Å; F35-F66 HydrophobicContact CE1-CB 3.97Å; F35-F66 HydrophobicContact CE2-CB 4.01Å; F35-F66 HydrophobicContact CG-CB 3.47Å; F35-F66 VanDerWaalsContact CG-CB 3.47Å; F35-F66 AromaticContact CG-CD2 3.85Å; F35-F66 HydrophobicContact CG-CD2 3.85Å; F35-F66 AromaticContact CG-CG 3.95Å; F35-F66 HydrophobicContact CG-CG 3.95Å; F35-F66 HydrophobicContact CZ-CB 4.15Å
36D98.6Very high97.9Very high20 Ų2053.1 Ų53.111%0.10730%0.298CS..EExtended strand (participates in β ladder)trans-142.4116.8179.3-161.7-28.9000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.74Å; R20-D36 IonicContact CZ-OD2 2.8Å; R20-D36 IonicContact NE-OD1 3.63Å; R20-D36 PolarHBondContact NE-OD1 2.83Å; R20-D36 IonicContact NE-OD2 2.84Å; R20-D36 VanDerWaalsContact NH2-CG 3.35Å; R20-D36 IonicContact NH2-OD1 3.85Å; R20-D36 PolarHBondContact NH2-OD1 3.28Å; R20-D36 IonicContact NH2-OD2 2.64Å; R20-D36 PolarHBondContact NH2-OD2 3.13Å; R34-D36 IonicContact CZ-OD2 2.73Å; R34-D36 IonicContact NE-OD2 3.71Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 3.11Å; D36-D38 PolarHBondContact O-N 2.77Å; D36-D38 PolarHBondContact OD1-N 3.37Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 3.22Å
37S98.1Very high97.9Very high29 Ų2955.6 Ų55.620%0.20331%0.307CS..THydrogen-bonded Turntrans-66.3-19.5-178.368.50000113.6R20 F21R20-S37 WeakPolarHBondContact CA-OG 3.23Å; F21-S37 PolarHBondContact N-OG 2.77Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 3.31Å
38D97.2Very high97.8Very high79 Ų7955.9 Ų55.942%0.42231%0.309SS..THydrogen-bonded Turntrans-88-4.2179.3-7712.1000112.6R13 R20 D36R13-D38 IonicContact CZ-OD2 3.27Å; R13-D38 IonicContact NH1-OD1 3.5Å; R13-D38 IonicContact NH1-OD2 2.96Å; R13-D38 PolarHBondContact NH1-OD2 2.8Å; R13-D38 IonicContact NH2-OD2 2.8Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.29Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 WeakPolarHBondContact CG-OD1 3.43Å; R20-D38 IonicContact CZ-OD2 3.63Å; R20-D38 IonicContact NE-OD2 3.12Å; D36-D38 PolarHBondContact O-N 2.77Å; D36-D38 PolarHBondContact OD1-N 3.37Å
39A97Very high97.8Very high35 Ų3559 Ų5929%0.28933%0.331SS..SBendtrans-62.7148.7175.900000110.5D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 3.22Å; A39-S41 PolarHBondContact O-N 2.92Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.35Å
40A96.3Very high97.8Very high118 Ų11852.3 Ų52.398%0.97529%0.294SS*.SBendtrans-59.3-29.4178.800000112.9
41S96.1Very high97.8Very high79 Ų7949.7 Ų49.755%0.55228%0.278SS*.SBendtrans-134.389.8169.9-1750000108A39 R43A39-S41 PolarHBondContact O-N 2.92Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 3.15Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97.1Very high97.7Very high56 Ų5653.1 Ų53.136%0.36429%0.294SS..  trans-62.2113.6-176.4-24.335.5000111.5F35 A39F35-P42 HydrophobicContact CE2-CB 3.95Å; F35-P42 HydrophobicContact CZ-CB 3.83Å; A39-P42 WeakPolarHBondContact O-CD 3.4Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.35Å
43R98.1Very high97.5Very high145 Ų14558.7 Ų58.755%0.54732%0.32SS..  trans-147.5161.2176.362.9-176.4169.4-179.6-2.8110.7S41 E45 T63S41-R43 PolarHBondContact O-N 3.15Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-E45 HydrophobicContact CG-CG 4.13Å; R43-T63 HydrophobicContact CB-CG2 4.16Å
44T98.4Very high97.5Very high6 Ų659.3 Ų59.34%0.03732%0.323CS..  trans-73.5129.1170.3-47.90000108.7V33 R34 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.04Å; V33-T44 HydrophobicContact CG1-CG2 4.06Å; R34-T44 WeakPolarHBondContact O-CA 3.37Å; T44-W59 HydrophobicContact CG2-CE3 4.09Å; T44-W59 HydrophobicContact CG2-CZ3 3.96Å; T44-N62 HydrophobicContact CG2-CB 4.21Å; T44-N62 VanDerWaalsContact OG1-C 3.28Å; T44-T63 PolarHBondContact N-OG1 3.31Å; T44-T63 WeakPolarHBondContact OG1-CA 3.5Å; T44-T63 PolarHBondContact OG1-N 2.71Å; T44-T63 VanDerWaalsContact OG1-N 3.1Å; T44-T63 PolarHBondContact OG1-OG1 3.06Å; T44-F66 HydrophobicContact CG2-CD2 4.26Å; T44-F66 HydrophobicContact CG2-CE2 3.76Å; T44-F66 VanDerWaalsContact OG1-CD2 3.27Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.33Å
45E98.2Very high97.4Very high60 Ų6057.6 Ų57.628%0.2833%0.326SS..EExtended strand (participates in β ladder)trans-117.9139.3-177-62.8177.915200110.6V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.31Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 3.2Å; R43-E45 HydrophobicContact CG-CG 4.13Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.92Å
46P98.3Very high97.3Very high50 Ų5061.4 Ų61.433%0.32535%0.351SS..EExtended strand (participates in β ladder)trans-65.6145.4172.628.4-34000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.63Å; P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CB-CZ3 4.43Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å
47R98.3Very high97.3Very high120 Ų12067 Ų6745%0.45338%0.377SS..  trans-128.60.4175.2-60.1-64.9171.5176-1.5113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.5Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.37Å; Q31-R47 CarbonylContact O-C 3.55Å; F32-R47 PolarHBondContact O-N 3.29Å; R34-R47 HydrophobicContact CB-CG 3.93Å; E45-R47 IonicContact OE2-CZ 3.67Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.92Å
48A97.1Very high97.3Very high5 Ų566.5 Ų66.54%0.04137%0.37CS..SBendtrans-139.5145.5172.700000110.5T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.32Å; F32-A48 HydrophobicContact CB-CB 4.24Å; 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 4.06Å; A48-W50 PolarHBondContact O-N 2.91Å; A48-I51 WeakPolarHBondContact O-CG2 3.27Å; A48-I51 PolarHBondContact O-N 2.79Å
49P96.9Very high97.3Very high103 Ų10364.6 Ų64.667%0.66936%0.357SS*.G310 helixtrans-59.5-37.7-176.2-2634.7000114I51 E52P49-I51 PolarHBondContact O-N 2.93Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W96.5Very high97.4Very high16 Ų1668.3 Ų68.36%0.06137%0.372CS..G310 helixtrans-69.8-13.9-17654.9-105.9000114.2V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.37Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.38Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.15Å; F32-W50 AromaticContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.15Å; F32-W50 HydrophobicContact CG-CZ3 4.28Å; 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 4.06Å; A48-W50 PolarHBondContact O-N 2.91Å; W50-Q53 WeakPolarHBondContact O-CG 3.17Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.14Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; W50-N173 HydrophobicContact CB-CB 4.45Å; W50-N173 HydrophobicContact CE3-CB 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.96Å; W50-L178 HydrophobicContact CZ2-CD2 4.4Å
51I97.6Very high97.5Very high0 Ų069 Ų690%035%0.35CS..G310 helixtrans-87.1-19.6174-164.170.7000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CD1 3.93Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.34Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.34Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; P46-I51 HydrophobicContact CB-CG2 3.63Å; A48-I51 WeakPolarHBondContact O-CG2 3.27Å; A48-I51 PolarHBondContact O-N 2.79Å; P49-I51 PolarHBondContact O-N 2.93Å; I51-Q53 PolarHBondContact O-N 3.47Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.41Å; I51-E54 WeakPolarHBondContact O-CG 3.28Å; I51-E54 PolarHBondContact O-N 3.4Å; I51-Y58 HydrophobicContact CD1-CE1 4.19Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4.05Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.41Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; I51-Y170 HydrophobicContact CD1-CD1 3.81Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E96.4Very high97.6Very high125 Ų12566.3 Ų66.358%0.58433%0.329SS*.THydrogen-bonded Turntrans-64.9-20.5-176.9-63.9-178.7-170.300113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.04Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 3.32Å
53Q95.8Very high97.6Very high117 Ų11764.9 Ų64.955%0.54732%0.319SS..THydrogen-bonded Turntrans-72.9-11.617570.9-176.932.100114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.17Å; I51-Q53 PolarHBondContact O-N 3.47Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 VanDerWaalsContact NE2-CB 3.32Å; Q53-N173 PolarHBondContact NE2-ND2 3.28Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.1Å; Q53-N173 PolarHBondContact NE2-OD1 3.42Å
54E97.5Very high97.7Very high13 Ų1364.5 Ų64.56%0.06132%0.324CS..SBendtrans-67138.9174.5-64.6-60.9161.900110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.41Å; I51-E54 WeakPolarHBondContact O-CG 3.28Å; I51-E54 PolarHBondContact O-N 3.4Å; E52-E54 PolarHBondContact O-N 3.32Å; E54-Y58 HydrophobicContact CB-CD1 3.58Å; E54-Y58 HydrophobicContact CB-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CE1 4.28Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; E54-W59 PolarHBondContact O-NE1 2.87Å; E54-R169 IonicContact OE1-CZ 3.22Å; E54-R169 IonicContact OE1-NE 3.98Å; E54-R169 PolarHBondContact OE1-NE 3.07Å; E54-R169 IonicContact OE1-NH2 3.89Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 IonicContact OE2-CZ 3.71Å; E54-R169 IonicContact OE2-NE 3.65Å; E54-R169 PolarHBondContact OE2-NE 2.93Å; E54-R169 IonicContact OE2-NH2 3.45Å; E54-R169 PolarHBondContact OE2-NH2 3.42Å; E54-N173 PolarHBondContact OE1-ND2 2.91Å; E54-N173 VanDerWaalsContact OE1-ND2 3.09Å
55G97.2Very high97.6Very high31 Ų3167.3 Ų67.332%0.3234%0.338SS..  trans-69.6167-176.100000114.1E57 Y58G55-E57 PolarHBondContact O-N 3.42Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.45Å
56P97.5Very high97.6Very high82 Ų8264.5 Ų64.553%0.53233%0.325SS..Hα-helixtrans-56.6-34-179.323.2-32.5000112.9Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.25Å; P56-Y58 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 3.06Å; P56-W59 VanDerWaalsContact O-N 3.1Å; P56-D60 PolarHBondContact O-N 3.49Å
57E97.8Very high97.6Very high139 Ų13965.2 Ų65.265%0.6533%0.328SS*.Hα-helixtrans-62-33.7179.2-59.878.2-171.500112.4G55 R61G55-E57 PolarHBondContact O-N 3.42Å; E57-R61 WeakPolarHBondContact O-CB 3.44Å; E57-R61 PolarHBondContact O-N 3.09Å
58Y97.8Very high97.6Very high17 Ų1763.3 Ų63.37%0.06733%0.33CS..Hα-helixtrans-66-46.6174.7169.8-93.4000110.7I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.19Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.58Å; E54-Y58 HydrophobicContact CB-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CE1 4.28Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.45Å; P56-Y58 VanDerWaalsContact C-N 3.25Å; P56-Y58 PolarHBondContact O-N 3.17Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.33Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.4Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.34Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.35Å; Y58-N62 WeakPolarHBondContact O-CB 3.36Å; Y58-N62 PolarHBondContact O-N 3.13Å; Y58-N62 PolarHBondContact O-ND2 2.81Å; Y58-W166 AromaticContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CZ2 4.14Å; Y58-W166 AromaticContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CE2-CE3 4.45Å; Y58-W166 AromaticContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CZ2 4.41Å; Y58-W166 AromaticContact CE2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CZ3 3.95Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.18Å
59W98.4Very high97.6Very high39 Ų3964.3 Ų64.315%0.14833%0.334CS..Hα-helixtrans-67.6-42.2-178.3-63.3111.3000112.3V33 T44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.21Å; V33-W59 HydrophobicContact CG1-CZ3 3.93Å; T44-W59 HydrophobicContact CG2-CE3 4.09Å; T44-W59 HydrophobicContact CG2-CZ3 3.96Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CB-CZ3 4.43Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4.05Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.41Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; E54-W59 PolarHBondContact O-NE1 2.87Å; P56-W59 PolarHBondContact O-N 3.06Å; P56-W59 VanDerWaalsContact O-N 3.1Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.25Å; W59-T63 PolarHBondContact O-N 3.03Å; W59-T63 PolarHBondContact O-OG1 3.38Å
60D98.3Very high97.6Very high113 Ų11360.1 Ų60.160%0.60431%0.307SS*.Hα-helixtrans-64.4-47177.4-72.6-16.4000110.9P56 N62 T63 Q64P56-D60 PolarHBondContact O-N 3.49Å; D60-N62 PolarHBondContact O-N 2.97Å; D60-T63 PolarHBondContact O-N 3.24Å; D60-Q64 WeakPolarHBondContact O-CB 3.3Å; D60-Q64 PolarHBondContact O-N 3.07Å
61R98Very high97.7Very high134 Ų13463.4 Ų63.451%0.50632%0.323SS..Hα-helixtrans-59.9-48.5177.6-179.6-179.3175.1-176.6-0.6111.8E57 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.44Å; E57-R61 PolarHBondContact O-N 3.09Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-Q64 PolarHBondContact O-N 3.1Å; R61-I65 HydrophobicContact CG-CD1 3.97Å; R61-I65 VanDerWaalsContact O-CG1 3.3Å; R61-I65 WeakPolarHBondContact O-CG1 3.16Å; R61-I65 PolarHBondContact O-N 2.65Å
62N97.9Very high97.6Very high21 Ų2166.4 Ų66.411%0.11234%0.342CS..Hα-helixtrans-66.6-38.1-179.7-79.5-77.1000111.9T44 Y58 D60 Q64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.21Å; T44-N62 VanDerWaalsContact OG1-C 3.28Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.33Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.4Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.34Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.35Å; Y58-N62 WeakPolarHBondContact O-CB 3.36Å; Y58-N62 PolarHBondContact O-N 3.13Å; Y58-N62 PolarHBondContact O-ND2 2.81Å; D60-N62 PolarHBondContact O-N 2.97Å; N62-Q64 VanDerWaalsContact C-N 3.33Å; N62-Q64 PolarHBondContact O-N 2.79Å; N62-I65 PolarHBondContact O-N 3.22Å; N62-F66 HydrophobicContact CB-CE2 4.31Å; N62-F66 VanDerWaalsContact O-CD2 3.25Å; N62-F66 WeakPolarHBondContact O-CD2 3.12Å; N62-F66 PolarHBondContact O-N 2.78Å
63T98.5Very high97.7Very high26 Ų2661.2 Ų61.216%0.1632%0.317CS..Hα-helixtrans-61-43.7174.5-63.10000111.3R43 T44 W59 D60 R61 F66 T67R43-T63 HydrophobicContact CB-CG2 4.16Å; T44-T63 PolarHBondContact N-OG1 3.31Å; T44-T63 WeakPolarHBondContact OG1-CA 3.5Å; T44-T63 PolarHBondContact OG1-N 2.71Å; T44-T63 VanDerWaalsContact OG1-N 3.1Å; T44-T63 PolarHBondContact OG1-OG1 3.06Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.25Å; W59-T63 PolarHBondContact O-N 3.03Å; W59-T63 PolarHBondContact O-OG1 3.38Å; D60-T63 PolarHBondContact O-N 3.24Å; R61-T63 VanDerWaalsContact C-N 3.34Å; T63-F66 PolarHBondContact O-N 2.64Å; T63-T67 WeakPolarHBondContact O-CB 3.47Å; T63-T67 PolarHBondContact O-N 3.24Å; T63-T67 PolarHBondContact O-OG1 3.03Å
64Q98.3Very high97.7Very high137 Ų13757.9 Ų57.964%0.6430%0.299SS*.Hα-helixtrans-63.3-42.6175.4-170.6177.313.800111.8D60 R61 N62 T67 T68D60-Q64 WeakPolarHBondContact O-CB 3.3Å; D60-Q64 PolarHBondContact O-N 3.07Å; R61-Q64 PolarHBondContact O-N 3.1Å; N62-Q64 VanDerWaalsContact C-N 3.33Å; N62-Q64 PolarHBondContact O-N 2.79Å; Q64-T67 PolarHBondContact O-N 3.01Å; Q64-T68 PolarHBondContact O-N 3.4Å; Q64-T68 PolarHBondContact O-OG1 3.15Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å
65I97.7Very high97.6Very high65 Ų6562.8 Ų62.833%0.33332%0.322SS..Hα-helixtrans-59.6-48.1176.6-71.5166.1000111.1R61 N62 T67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.97Å; R61-I65 VanDerWaalsContact O-CG1 3.3Å; R61-I65 WeakPolarHBondContact O-CG1 3.16Å; R61-I65 PolarHBondContact O-N 2.65Å; N62-I65 PolarHBondContact O-N 3.22Å; I65-T67 VanDerWaalsContact C-N 3.35Å; I65-T68 PolarHBondContact O-N 3.41Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.47Å; I65-N69 PolarHBondContact O-N 2.84Å; I65-N69 PolarHBondContact O-ND2 3Å
66F98.3Very high97.6Very high2 Ų263.1 Ų63.11%0.00932%0.32CS..Hα-helixtrans-71.2-30.5179.9-62.7-43.2000113.1Y6 Y8 F21 A23 F35 T44 N62 T63 N69 T70Y6-F66 HydrophobicContact CD1-CZ 4.39Å; Y6-F66 HydrophobicContact CE1-CZ 4.22Å; Y8-F66 HydrophobicContact CE1-CD1 4.09Å; Y8-F66 AromaticContact CE1-CE1 3.59Å; Y8-F66 HydrophobicContact CE1-CE1 3.59Å; Y8-F66 AromaticContact CZ-CE1 3.78Å; Y8-F66 VanDerWaalsContact OH-CE1 3.31Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.16Å; F21-F66 HydrophobicContact CE1-CB 4.21Å; F21-F66 HydrophobicContact CE1-CD1 4.34Å; A23-F66 HydrophobicContact CB-CD1 3.62Å; A23-F66 HydrophobicContact CB-CE1 3.6Å; A23-F66 HydrophobicContact CB-CE2 4.49Å; A23-F66 HydrophobicContact CB-CG 4.12Å; A23-F66 HydrophobicContact CB-CZ 4.06Å; F35-F66 HydrophobicContact CB-CB 3.99Å; F35-F66 HydrophobicContact CB-CD2 3.45Å; F35-F66 VanDerWaalsContact CB-CD2 3.45Å; F35-F66 HydrophobicContact CB-CE2 4.11Å; F35-F66 HydrophobicContact CB-CG 3.87Å; F35-F66 HydrophobicContact CD1-CB 3.63Å; F35-F66 HydrophobicContact CD1-CG 4.37Å; F35-F66 HydrophobicContact CD2-CB 3.67Å; F35-F66 HydrophobicContact CD2-CD2 4.07Å; F35-F66 HydrophobicContact CD2-CG 4.32Å; F35-F66 HydrophobicContact CE1-CB 3.97Å; F35-F66 HydrophobicContact CE2-CB 4.01Å; F35-F66 HydrophobicContact CG-CB 3.47Å; F35-F66 VanDerWaalsContact CG-CB 3.47Å; F35-F66 AromaticContact CG-CD2 3.85Å; F35-F66 HydrophobicContact CG-CD2 3.85Å; F35-F66 AromaticContact CG-CG 3.95Å; F35-F66 HydrophobicContact CG-CG 3.95Å; F35-F66 HydrophobicContact CZ-CB 4.15Å; T44-F66 HydrophobicContact CG2-CD2 4.26Å; T44-F66 HydrophobicContact CG2-CE2 3.76Å; T44-F66 VanDerWaalsContact OG1-CD2 3.27Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.33Å; N62-F66 HydrophobicContact CB-CE2 4.31Å; N62-F66 VanDerWaalsContact O-CD2 3.25Å; N62-F66 WeakPolarHBondContact O-CD2 3.12Å; N62-F66 PolarHBondContact O-N 2.78Å; T63-F66 PolarHBondContact O-N 2.64Å; F66-N69 PolarHBondContact O-N 2.95Å; F66-T70 PolarHBondContact O-N 3.03Å; F66-T70 PolarHBondContact O-OG1 3.46Å
67T97.9Very high97.5Very high64 Ų6459.8 Ų59.839%0.39330%0.297SS..Hα-helixtrans-64-45.9171.8-59.60000111T63 Q64 I65 T70T63-T67 WeakPolarHBondContact O-CB 3.47Å; T63-T67 PolarHBondContact O-N 3.24Å; T63-T67 PolarHBondContact O-OG1 3.03Å; Q64-T67 PolarHBondContact O-N 3.01Å; I65-T67 VanDerWaalsContact C-N 3.35Å; T67-T70 WeakPolarHBondContact O-CB 3.06Å; T67-T70 PolarHBondContact O-N 2.04Å
68T97.9Very high97.3Very high80 Ų8059.6 Ų59.649%0.49129%0.291SS..Hα-helixtrans-62.1-45.2174.6-61.60000111.2Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.4Å; Q64-T68 PolarHBondContact O-OG1 3.15Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å; I65-T68 PolarHBondContact O-N 3.41Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.3Å; T68-Q71 WeakPolarHBondContact O-CB 3.02Å; T68-Q71 PolarHBondContact O-N 3.03Å; T68-T72 PolarHBondContact O-N 2.8Å; T68-T72 VanDerWaalsContact O-N 3.11Å; T68-T72 PolarHBondContact O-OG1 3.43Å
69N97.6Very high97.1Very high26 Ų2662.8 Ų62.814%0.13931%0.309CS..Hα-helixtrans-59.7-36.6176.6-82.4-69.2000112.2F21 I65 F66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.08Å; F21-N69 HydrophobicContact CE2-CB 4.21Å; F21-N69 HydrophobicContact CZ-CB 3.69Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.47Å; I65-N69 PolarHBondContact O-N 2.84Å; I65-N69 PolarHBondContact O-ND2 3Å; F66-N69 PolarHBondContact O-N 2.95Å; N69-Q71 PolarHBondContact O-N 3.46Å; N69-T72 PolarHBondContact O-N 2.85Å; N69-T72 VanDerWaalsContact O-N 3.11Å; N69-Y73 HydrophobicContact CB-CD2 4.24Å; N69-Y73 HydrophobicContact CB-CE2 4.41Å; N69-Y73 VanDerWaalsContact O-CD2 3.28Å; N69-Y73 WeakPolarHBondContact O-CD2 3.47Å; N69-Y73 PolarHBondContact O-N 3.05Å
70T97.6Very high96.9Very high15 Ų1561.7 Ų61.79%0.09231%0.306CS..Hα-helixtrans-54-39.8175.3-590000111.5F21 F66 T67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.41Å; F66-T70 PolarHBondContact O-N 3.03Å; F66-T70 PolarHBondContact O-OG1 3.46Å; T67-T70 WeakPolarHBondContact O-CB 3.06Å; T67-T70 PolarHBondContact O-N 2.04Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.3Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 3.09Å
71Q97Very high96.6Very high86 Ų8660 Ų6040%0.40229%0.291SS..Hα-helixtrans-71.4-46.7175.6-57.4-54.5-41.700112.1T68 N69 Y73 R74 E75T68-Q71 WeakPolarHBondContact O-CB 3.02Å; T68-Q71 PolarHBondContact O-N 3.03Å; N69-Q71 PolarHBondContact O-N 3.46Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 3.01Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-E75 PolarHBondContact O-N 2.85Å; Q71-E75 VanDerWaalsContact O-N 3.09Å
72T96.9Very high96.3Very high63 Ų6355.7 Ų55.739%0.38729%0.289SS..Hα-helixtrans-57.6-42.3178.4-55.90000112.3T68 N69 E75 S76T68-T72 PolarHBondContact O-N 2.8Å; T68-T72 VanDerWaalsContact O-N 3.11Å; T68-T72 PolarHBondContact O-OG1 3.43Å; N69-T72 PolarHBondContact O-N 2.85Å; N69-T72 VanDerWaalsContact O-N 3.11Å; T72-E75 PolarHBondContact O-N 3.01Å; T72-S76 WeakPolarHBondContact O-CB 3.24Å; T72-S76 PolarHBondContact O-N 2.95Å; T72-S76 PolarHBondContact O-OG 2.95Å
73Y96.9Very high96.1Very high15 Ų1557.3 Ų57.36%0.05929%0.294CS..Hα-helixtrans-74.6-30179.8-84.3-87.6000113Y8 A10 F21 N69 Q71 S76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CD2-CE2 3.72Å; Y8-Y73 AromaticContact CD2-CZ 3.89Å; Y8-Y73 HydrophobicContact CE2-CE2 4.42Å; A10-Y73 HydrophobicContact CB-CD1 3.76Å; A10-Y73 HydrophobicContact CB-CG 3.92Å; F21-Y73 AromaticContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CG 4.09Å; F21-Y73 AromaticContact CE2-CD2 3.45Å; F21-Y73 HydrophobicContact CE2-CD2 3.45Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.45Å; F21-Y73 AromaticContact CE2-CE2 3.82Å; F21-Y73 HydrophobicContact CE2-CE2 3.82Å; F21-Y73 AromaticContact CE2-CG 3.94Å; F21-Y73 HydrophobicContact CE2-CG 3.94Å; F21-Y73 HydrophobicContact CZ-CD2 4.35Å; F21-Y73 HydrophobicContact CZ-CE2 4.49Å; N69-Y73 HydrophobicContact CB-CD2 4.24Å; N69-Y73 HydrophobicContact CB-CE2 4.41Å; N69-Y73 VanDerWaalsContact O-CD2 3.28Å; N69-Y73 WeakPolarHBondContact O-CD2 3.47Å; N69-Y73 PolarHBondContact O-N 3.05Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 3.01Å; Y73-S76 PolarHBondContact O-N 3.5Å; Y73-L77 WeakPolarHBondContact O-CB 3.4Å; Y73-L77 WeakPolarHBondContact O-CG 3.39Å; Y73-L77 PolarHBondContact O-N 3.39Å; Y73-I94 HydrophobicContact CD1-CB 4.15Å; Y73-I94 HydrophobicContact CD1-CD1 4.37Å; Y73-I94 HydrophobicContact CD1-CG2 3.94Å; Y73-I94 HydrophobicContact CE1-CB 4.38Å; Y73-I94 HydrophobicContact CE1-CG2 3.71Å; Y73-R96 WeakPolarHBondContact OH-CB 3.41Å; Y73-R96 WeakPolarHBondContact OH-CD 3.12Å
74R96.3Very high95.8Very high47 Ų4759.4 Ų59.418%0.17730%0.299CS..Hα-helixtrans-60.4-46169.9176.4-171-61.7172.9-11.5111.1E18 P19 T70 Q71 L77 R78E18-R74 WeakPolarHBondContact OE2-CD 3.33Å; E18-R74 IonicContact OE2-CZ 2.74Å; E18-R74 VanDerWaalsContact OE2-CZ 3.22Å; E18-R74 IonicContact OE2-NE 3.24Å; E18-R74 PolarHBondContact OE2-NE 2.84Å; E18-R74 IonicContact OE2-NH1 3.26Å; E18-R74 IonicContact OE2-NH2 3.19Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.17Å; T70-R74 WeakPolarHBondContact O-CB 3.35Å; T70-R74 PolarHBondContact O-N 3.09Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.83Å; R74-L77 PolarHBondContact O-N 2.77Å; R74-R78 WeakPolarHBondContact O-CG 3.21Å; R74-R78 PolarHBondContact O-N 2.81Å
75E96Very high95.6Very high116 Ų11660.1 Ų60.154%0.54231%0.307SS..Hα-helixtrans-66.2-40.3175-68.8178.8-179.900111.8Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.85Å; Q71-E75 VanDerWaalsContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 3.01Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 3.02Å; E75-R78 WeakPolarHBondContact O-CB 3.37Å; E75-R78 PolarHBondContact O-N 3.22Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-N79 PolarHBondContact O-N 3.1Å; E75-N79 PolarHBondContact O-ND2 2.81Å
76S96Very high95.2Very high39 Ų3959.9 Ų59.927%0.27331%0.305SS..Hα-helixtrans-60.3-41.6177-58.90000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.24Å; T72-S76 PolarHBondContact O-N 2.95Å; T72-S76 PolarHBondContact O-OG 2.95Å; Y73-S76 PolarHBondContact O-N 3.5Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 2.85Å; S76-N79 PolarHBondContact O-N 2.96Å; S76-L80 WeakPolarHBondContact O-CG 3.4Å; S76-L80 PolarHBondContact O-N 2.76Å
77L96.1Very high94.7Very high11 Ų1163.5 Ų63.56%0.05833%0.33CS..Hα-helixtrans-60.6-40.6174.4-79.4163.4000111.8A10 P19 Y73 R74 E75 R81 H92 I94A10-L77 HydrophobicContact CB-CD1 4.06Å; P19-L77 HydrophobicContact CB-CD1 3.53Å; P19-L77 HydrophobicContact CG-CD1 3.8Å; Y73-L77 WeakPolarHBondContact O-CB 3.4Å; Y73-L77 WeakPolarHBondContact O-CG 3.39Å; Y73-L77 PolarHBondContact O-N 3.39Å; R74-L77 PolarHBondContact O-N 2.77Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 3.02Å; L77-R81 WeakPolarHBondContact O-CB 3.44Å; L77-R81 PolarHBondContact O-N 2.66Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.38Å; L77-I94 HydrophobicContact CD2-CD1 3.93Å; L77-I94 HydrophobicContact CD2-CG1 3.7Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.06Å
78R93.9Very high94.1Very high136 Ų13666.9 Ų66.951%0.51334%0.342SS..Hα-helixtrans-65.8-42.1175.8-67.3175.1-176166.31.3111.8R74 E75 S76 G82R74-R78 WeakPolarHBondContact O-CG 3.21Å; R74-R78 PolarHBondContact O-N 2.81Å; E75-R78 WeakPolarHBondContact O-CB 3.37Å; E75-R78 PolarHBondContact O-N 3.22Å; E75-R78 VanDerWaalsContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 2.85Å; R78-G82 PolarHBondContact O-N 2.66Å
79N93.9Very high93.5Very high83 Ų8367.3 Ų67.344%0.44435%0.353SS..Hα-helixtrans-65-47.8179.2-71.5-26.7000112E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.1Å; E75-N79 PolarHBondContact O-ND2 2.81Å; S76-N79 PolarHBondContact O-N 2.96Å; N79-R81 VanDerWaalsContact C-N 3.31Å; N79-R81 PolarHBondContact O-N 3.21Å; N79-G82 WeakPolarHBondContact O-CA 3.49Å; N79-G82 PolarHBondContact O-N 3.27Å; N79-Y83 WeakPolarHBondContact O-CD1 3.27Å; N79-Y83 PolarHBondContact O-N 3.18Å
80L93.1Very high93.1Very high17 Ų1767 Ų679%0.08936%0.357CS..Hα-helixtrans-61.1-41.5179-71.6173.2000112S76 G82 Y83 Y84 I94 C117 Y122S76-L80 WeakPolarHBondContact O-CG 3.4Å; S76-L80 PolarHBondContact O-N 2.76Å; L80-G82 PolarHBondContact O-N 2.8Å; L80-Y83 HydrophobicContact CD2-CD2 4.24Å; L80-Y83 PolarHBondContact O-N 2.94Å; L80-Y84 HydrophobicContact CB-CD2 4.44Å; L80-Y84 HydrophobicContact CD2-CE2 4.06Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.35Å; L80-Y84 PolarHBondContact O-N 2.99Å; L80-I94 HydrophobicContact CD1-CD1 3.33Å; L80-I94 HydrophobicContact CD1-CG1 3.4Å; L80-I94 HydrophobicContact CG-CD1 4.41Å; L80-C117 HydrophobicContact CD1-CB 4.38Å; L80-C117 WeakPolarHBondContact CD1-SG 3.43Å; L80-Y122 HydrophobicContact CD2-CD2 4.29Å; L80-Y122 HydrophobicContact CD2-CE1 3.93Å; L80-Y122 HydrophobicContact CD2-CE2 3.57Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.47Å
81R92.3Very high92.9Very high76 Ų7669.7 Ų69.729%0.28738%0.376SS..Hα-helixtrans-54.3-42.1174.1-173.5-179.667.1172.213.9111.4L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.44Å; L77-R81 PolarHBondContact O-N 2.66Å; N79-R81 VanDerWaalsContact C-N 3.31Å; N79-R81 PolarHBondContact O-N 3.21Å; R81-N85 PolarHBondContact O-N 3.18Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.87Å; R81-Q86 WeakPolarHBondContact CG-O 3.33Å; R81-Q86 PolarHBondContact O-N 2.65Å; R81-E88 IonicContact CZ-OE1 3.67Å; R81-E88 VanDerWaalsContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.81Å; R81-E88 PolarHBondContact NH1-OE1 3.27Å; R81-E88 IonicContact NH2-OE1 2.65Å; R81-E88 PolarHBondContact NH2-OE1 3.23Å
82G92.2Very high92.8Very high45 Ų4566.8 Ų66.846%0.46436%0.362SS..Hα-helixtrans-66.1-45.3174.100000113.1R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.66Å; N79-G82 WeakPolarHBondContact O-CA 3.49Å; N79-G82 PolarHBondContact O-N 3.27Å; L80-G82 PolarHBondContact O-N 2.8Å; G82-Y84 VanDerWaalsContact C-N 3.28Å; G82-Y84 PolarHBondContact O-N 3.1Å; G82-N85 PolarHBondContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.49Å
83Y93.3Very high92.8Very high55 Ų5566.4 Ų66.422%0.21636%0.357CS..Hα-helixtrans-62.3-35.3-179.5-62.5-15.1000113.1N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.27Å; N79-Y83 PolarHBondContact O-N 3.18Å; L80-Y83 HydrophobicContact CD2-CD2 4.24Å; L80-Y83 PolarHBondContact O-N 2.94Å; Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 3.98Å; Y83-I141 HydrophobicContact CE2-CB 4.4Å; Y83-I141 HydrophobicContact CE2-CG2 4.25Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; Y83-K145 PolarHBondContact OH-NZ 3.12Å
84Y93.4Very high92.9Very high70 Ų7066.1 Ų66.128%0.27536%0.357SS..THydrogen-bonded Turntrans-95.34.3178.8-67.2-69.4000114L80 G82 Q86 Y122 D136 A138L80-Y84 HydrophobicContact CB-CD2 4.44Å; L80-Y84 HydrophobicContact CD2-CE2 4.06Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.35Å; L80-Y84 PolarHBondContact O-N 2.99Å; G82-Y84 VanDerWaalsContact C-N 3.28Å; G82-Y84 PolarHBondContact O-N 3.1Å; Y84-Q86 PolarHBondContact O-N 3.06Å; Y84-Y122 HydrophobicContact CE2-CE2 4.2Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.12Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 PolarHBondContact OH-OD1 2.85Å; Y84-D136 PolarHBondContact OH-OD2 3.18Å; Y84-A138 HydrophobicContact CD1-CB 4.06Å; Y84-A138 HydrophobicContact CE1-CB 3.51Å; Y84-A138 HydrophobicContact CE2-CB 4.11Å
85N92.5Very high93Very high152 Ų15267.7 Ų67.781%0.81337%0.366SS*.THydrogen-bonded Turntrans50.440.1-175.2-59.4-54000113.2R81 G82R81-N85 PolarHBondContact O-N 3.18Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.49Å
86Q89.1Confident93.1Very high59 Ų5964.4 Ų64.428%0.27635%0.349SS..  trans-82.6151-176.4-72.4168.4-23.100112R81 Y84 H92R81-Q86 HydrophobicContact CG-CB 3.87Å; R81-Q86 WeakPolarHBondContact CG-O 3.33Å; R81-Q86 PolarHBondContact O-N 2.65Å; Y84-Q86 PolarHBondContact O-N 3.06Å; Q86-H92 PolarHBondContact NE2-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-CE1 2.81Å; Q86-H92 PolarHBondContact OE1-ND1 3.47Å; Q86-H92 PolarHBondContact OE1-NE2 2.87Å
87S89.4Confident93.2Very high79 Ų7963.2 Ų63.255%0.55234%0.339SS*.  trans-71154.2179.278.20000112.8A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.09Å; S87-G90 PolarHBondContact O-N 2.92Å
88E84Confident93.3Very high135 Ų13563.9 Ų63.963%0.63134%0.341SS*.THydrogen-bonded Turntrans-70.5-20.2176.7-56.1-151.8124.400114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.22Å; R81-E88 IonicContact CZ-OE1 3.67Å; R81-E88 VanDerWaalsContact CZ-OE1 3.26Å; R81-E88 IonicContact NH1-OE1 3.81Å; R81-E88 PolarHBondContact NH1-OE1 3.27Å; R81-E88 IonicContact NH2-OE1 2.65Å; R81-E88 PolarHBondContact NH2-OE1 3.23Å; E88-G90 VanDerWaalsContact C-N 3.28Å
89A86.7Confident93.6Very high88 Ų8857.4 Ų57.473%0.72732%0.316SS*.THydrogen-bonded Turntrans-79.2-12.3179.900000113.1S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.09Å
90G88.1Confident93.8Very high21 Ų2153.4 Ų53.422%0.21630%0.295CS..  trans-76.8135.2-179.300000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.37Å; S87-G90 PolarHBondContact O-N 2.92Å; E88-G90 VanDerWaalsContact C-N 3.28Å; G90-H92 PolarHBondContact O-CD2 2.96Å; G90-H92 VanDerWaalsContact O-CD2 3.29Å
91S93.1Very high94.1Very high71 Ų7154 Ų5450%0.49730%0.298SS..  trans-84.3129.9166.9-177.60000108.9S12S12-S91 PolarHBondContact O-OG 2.96Å
92H95.4Very high94.3Very high25 Ų2550.5 Ų50.512%0.11629%0.286CS..  trans-131.6148.9-175.7-64.5-70.4000110.7M11 S12 L77 Q86 G90 D118M11-H92 CarbonylContact C-O 3.57Å; M11-H92 WeakPolarHBondContact CA-O 3.21Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 3.25Å; S12-H92 PolarHBondContact OG-O 2.82Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; Q86-H92 PolarHBondContact NE2-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-CE1 2.81Å; Q86-H92 PolarHBondContact OE1-ND1 3.47Å; Q86-H92 PolarHBondContact OE1-NE2 2.87Å; G90-H92 PolarHBondContact O-CD2 2.96Å; G90-H92 VanDerWaalsContact O-CD2 3.29Å; H92-D118 WeakPolarHBondContact CA-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 3.99Å; H92-D118 IonicContact CG-OD2 3.22Å; H92-D118 IonicContact ND1-OD1 3.53Å; H92-D118 IonicContact ND1-OD2 2.83Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å
93I97.2Very high94.6Very high55 Ų5548.8 Ų48.828%0.28227%0.267SS..EExtended strand (participates in β ladder)trans-124.9132-177.8-59.9174.4000109.4T9 A10 M11 Q95 C117 D118T9-I93 HydrophobicContact CG2-CG2 3.97Å; A10-I93 CarbonylContact O-C 3.55Å; A10-I93 VanDerWaalsContact O-CA 3.32Å; A10-I93 WeakPolarHBondContact O-CA 3.3Å; M11-I93 HydrophobicContact CB-CG1 4.17Å; M11-I93 HydrophobicContact CG-CD1 4.41Å; M11-I93 HydrophobicContact CG-CG1 3.85Å; M11-I93 HydrophobicContact SD-CD1 4.07Å; M11-I93 HydrophobicContact SD-CG1 4.18Å; I93-Q95 HydrophobicContact CG2-CG 3.8Å; I93-C117 CarbonylContact O-C 3.6Å; I93-C117 WeakPolarHBondContact O-CA 3.16Å; I93-D118 PolarHBondContact N-OD1 3.3Å; I93-D118 PolarHBondContact O-N 3.48Å
94I98.1Very high94.6Very high8 Ų852 Ų524%0.04130%0.295CS..EExtended strand (participates in β ladder)trans-108.7133.3162.5-55.3173.7000107.8T9 A10 Y73 L77 L80 A116T9-I94 WeakPolarHBondContact CA-O 3.28Å; A10-I94 HydrophobicContact CB-CB 4.5Å; A10-I94 PolarHBondContact N-O 2.84Å; A10-I94 PolarHBondContact O-N 3.11Å; Y73-I94 HydrophobicContact CD1-CB 4.15Å; Y73-I94 HydrophobicContact CD1-CD1 4.37Å; Y73-I94 HydrophobicContact CD1-CG2 3.94Å; Y73-I94 HydrophobicContact CE1-CB 4.38Å; Y73-I94 HydrophobicContact CE1-CG2 3.71Å; L77-I94 HydrophobicContact CB-CD1 4.38Å; L77-I94 HydrophobicContact CD2-CD1 3.93Å; L77-I94 HydrophobicContact CD2-CG1 3.7Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.06Å; L80-I94 HydrophobicContact CD1-CD1 3.33Å; L80-I94 HydrophobicContact CD1-CG1 3.4Å; L80-I94 HydrophobicContact CG-CD1 4.41Å; I94-A116 WeakPolarHBondContact CA-O 3.31Å
95Q98.6Very high94.6Very high81 Ų8154 Ų5438%0.37931%0.31SS..EExtended strand (participates in β ladder)trans-119.8144.1170-60.7176.8-80.500109.3Y8 T9 I93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.49Å; T9-Q95 HydrophobicContact CG2-CG 4.3Å; I93-Q95 HydrophobicContact CG2-CG 3.8Å; Q95-S115 CarbonylContact O-C 3.57Å; Q95-S115 WeakPolarHBondContact O-CA 3.3Å; Q95-A116 HydrophobicContact CB-CB 4.45Å; Q95-A116 PolarHBondContact N-O 2.8Å; Q95-A116 PolarHBondContact O-N 2.93Å
96R98.5Very high94.6Very high46 Ų4647.7 Ų47.717%0.17428%0.281CS..EExtended strand (participates in β ladder)trans-132.3135.9168.9-177.7-179.1175.6-164.8-5.9109.1F7 Y8 Y73 Y98 D113 Q114F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.39Å; Y8-R96 PolarHBondContact N-O 2.83Å; Y8-R96 PolarHBondContact O-N 2.83Å; Y73-R96 WeakPolarHBondContact OH-CB 3.41Å; Y73-R96 WeakPolarHBondContact OH-CD 3.12Å; R96-Y98 HydrophobicContact CG-CD1 4.36Å; R96-D113 IonicContact CZ-OD1 3.69Å; R96-D113 IonicContact NE-OD1 2.96Å; R96-D113 PolarHBondContact NE-OD1 3.23Å; R96-D113 IonicContact NE-OD2 3.38Å; R96-D113 IonicContact NH2-OD1 2.95Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.41Å
97M98.7Very high95Very high15 Ų1553.1 Ų53.17%0.07430%0.299CS..EExtended strand (participates in β ladder)trans-119.3127.9168.1-174.7-74.7-66.200107.8R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CG-SD 4.44Å; R5-M97 PolarHBondContact NH1-SD 2.64Å; Y6-M97 WeakPolarHBondContact O-CA 3.34Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.04Å; F7-M97 HydrophobicContact CE1-CG 3.31Å; F7-M97 HydrophobicContact CG-CG 4.47Å; F7-M97 HydrophobicContact CZ-CG 3.9Å; M97-H112 HydrophobicContact CE-CB 3.81Å; M97-H112 HydrophobicContact SD-CB 4.13Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; M97-Q114 HydrophobicContact CB-CG 4.08Å; M97-Q114 HydrophobicContact CE-CG 3.83Å; M97-Q114 PolarHBondContact N-O 3.33Å; M97-Q114 PolarHBondContact O-N 2.8Å
98Y98.8Very high95.4Very high24 Ų2451.8 Ų51.89%0.09429%0.286CS..EExtended strand (participates in β ladder)trans-145.2157.8173.374.5-82.8000110.8R5 Y6 Y8 R96 H112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.43Å; Y6-Y98 AromaticContact CD2-CE2 3.91Å; Y6-Y98 HydrophobicContact CD2-CE2 3.91Å; Y6-Y98 AromaticContact CD2-CZ 3.8Å; Y6-Y98 HydrophobicContact CG-CE1 4.18Å; Y6-Y98 HydrophobicContact CG-CE2 4.35Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.64Å; Y6-Y98 VanDerWaalsContact O-N 3.09Å; Y8-Y98 HydrophobicContact CD2-CE1 4.29Å; Y8-Y98 AromaticContact CE1-CE1 3.92Å; Y8-Y98 HydrophobicContact CE1-CE1 3.92Å; Y8-Y98 AromaticContact CE2-CE1 3.66Å; Y8-Y98 HydrophobicContact CE2-CE1 3.66Å; Y8-Y98 AromaticContact CZ-CE1 3.47Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; Y8-Y98 AromaticContact CZ-CZ 3.95Å; Y8-Y98 PolarHBondContact OH-OH 2.88Å; R96-Y98 HydrophobicContact CG-CD1 4.36Å; Y98-H112 CarbonylContact C-O 3.49Å; Y98-H112 WeakPolarHBondContact CA-O 3.39Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.18Å; Y98-D113 VanDerWaalsContact CB-OD1 3.29Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.32Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å
99G98.7Very high96.1Very high0 Ų051.2 Ų51.20%029%0.287CS..EExtended strand (participates in β ladder)trans155.8-172.6-177.400000113.7M4 H112 L159M4-G99 CarbonylContact O-C 3.43Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; G99-H112 PolarHBondContact N-O 3.19Å; G99-H112 PolarHBondContact O-N 2.87Å; G99-L159 WeakPolarHBondContact O-CD2 3.13Å
100C98.8Very high96.6Very high0 Ų051.6 Ų51.60%027%0.269CS..EExtended strand (participates in β ladder)trans-134.1148.9-174.452.50000111.5S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 3.39Å; M4-C100 PolarHBondContact O-N 3.27Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.42Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.32Å; C100-C163 PolarHBondContact N-SG 3.37Å; C100-C163 WeakPolarHBondContact SG-CB 3.18Å; C100-C163 PolarHBondContact SG-O 3.13Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.19Å
101D98.6Very high97.1Very high29 Ų2950.9 Ų50.916%0.15526%0.262CS..EExtended strand (participates in β ladder)trans-111135.8171.7-52.7-28.9000108.9H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; S3-D101 VanDerWaalsContact CB-OD1 3.26Å; S3-D101 WeakPolarHBondContact CB-OD1 3.29Å; R5-D101 IonicContact CZ-OD1 2.66Å; R5-D101 IonicContact NE-OD1 3.57Å; R5-D101 PolarHBondContact NE-OD1 2.8Å; R5-D101 IonicContact NH2-OD1 3.93Å; R5-D101 PolarHBondContact NH2-OD1 3.37Å; R5-D101 IonicContact NH2-OD2 2.76Å; R5-D101 PolarHBondContact NH2-OD2 2.86Å; D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 WeakPolarHBondContact O-CB 3.39Å; D101-L109 PolarHBondContact O-N 3.15Å; D101-R110 HydrophobicContact CB-CB 4.43Å; D101-R110 PolarHBondContact N-O 3.45Å; D101-R110 PolarHBondContact O-N 2.84Å; D101-H112 IonicContact OD1-CD2 3.67Å; D101-H112 IonicContact OD1-NE2 3.56Å; D101-H112 IonicContact OD2-CD2 2.77Å; D101-H112 IonicContact OD2-CE1 3.39Å; D101-H112 IonicContact OD2-NE2 3.42Å; D101-H112 PolarHBondContact OD2-NE2 2.87Å
102L98.3Very high97.3Very high3 Ų348.5 Ų48.52%0.01624%0.243CC..EExtended strand (participates in β ladder)trans-106.6136.4174.3-55.6-176.6000111.2S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.41Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.26Å; H2-L102 PolarHBondContact N-O 2.77Å; H2-L102 VanDerWaalsContact N-O 3.13Å; H2-L102 PolarHBondContact O-N 3.01Å; L102-R107 CarbonylContact C-O 3.46Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.21Å; L102-V164 HydrophobicContact CD1-CG1 4.43Å; L102-V164 HydrophobicContact CD2-CB 4.2Å; L102-V164 HydrophobicContact CD2-CG1 3.79Å; L102-V164 HydrophobicContact CD2-CG2 3.87Å; L102-L167 HydrophobicContact CD1-CB 4.26Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.23Å; L102-R168 HydrophobicContact CD1-CG 3.97Å
103G97.2Very high97.5Very high8 Ų847.4 Ų47.48%0.08224%0.238CC..  trans-67.7173.1169.200000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 2.87Å; G103-G106 WeakPolarHBondContact O-CA 3.29Å; G103-G106 PolarHBondContact O-N 2.83Å; G103-R107 PolarHBondContact N-O 3.03Å
104P94.1Very high97.6Very high123 Ų12349.1 Ų49.180%0.79925%0.245SC*.THydrogen-bonded Turntrans-59.6-24.7175.6-23.234.3000114.1G106P104-G106 PolarHBondContact O-N 3.4Å
105D93.8Very high97.6Very high111 Ų11149.4 Ų49.459%0.59425%0.247SC*.THydrogen-bonded Turntrans-80.72.3174.867.6-14.3000113.2G103 R107G103-D105 PolarHBondContact O-N 2.87Å; D105-R107 PolarHBondContact O-N 2.85Å; D105-R107 WeakPolarHBondContact OD1-CB 3.38Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 WeakPolarHBondContact OD2-CD 3.37Å; D105-R107 VanDerWaalsContact OD2-CG 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.21Å
106G92.4Very high97.6Very high20 Ų2046.4 Ų46.421%0.20624%0.236CC..SBendtrans72.58.2-17900000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.29Å; G103-G106 PolarHBondContact O-N 2.83Å; P104-G106 PolarHBondContact O-N 3.4Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 2.88Å; G106-R168 PolarHBondContact O-NH2 2.85Å
107R96.3Very high97.5Very high173 Ų17344.8 Ų44.865%0.65323%0.232SC*.SBendtrans-87.5156.3176.9-58.8-178.4102.8114.60.6110.8L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.46Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.21Å; G103-R107 PolarHBondContact N-O 3.03Å; D105-R107 PolarHBondContact O-N 2.85Å; D105-R107 WeakPolarHBondContact OD1-CB 3.38Å; D105-R107 PolarHBondContact OD1-N 2.87Å; D105-R107 WeakPolarHBondContact OD2-CD 3.37Å; D105-R107 VanDerWaalsContact OD2-CG 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.21Å; R107-L109 PolarHBondContact O-N 3Å; R107-L109 VanDerWaalsContact O-N 3.15Å
108L98.1Very high97.3Very high52 Ų5247.6 Ų47.627%0.27225%0.247SC..EExtended strand (participates in β ladder)trans-57.9120.3174.5-177.670.3000109.5C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.26Å; L108-L129 HydrophobicContact CD2-CD1 4.34Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.7Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.09Å
109L97.9Very high97.2Very high123 Ų12349.2 Ų49.264%0.64427%0.272SS*.EExtended strand (participates in β ladder)trans-92.4-43.8171.7178.963000110.4D101 R107D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 WeakPolarHBondContact O-CB 3.39Å; D101-L109 PolarHBondContact O-N 3.15Å; R107-L109 PolarHBondContact O-N 3Å; R107-L109 VanDerWaalsContact O-N 3.15Å
110R97.8Very high97.2Very high96 Ų9657 Ų5736%0.36231%0.305SS..EExtended strand (participates in β ladder)trans-156.6138.7-177.7-172.6172.3179.3127.15.1111.8C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.42Å; D101-R110 HydrophobicContact CB-CB 4.43Å; D101-R110 PolarHBondContact N-O 3.45Å; D101-R110 PolarHBondContact O-N 2.84Å; L108-R110 WeakPolarHBondContact CD1-O 3.26Å; R110-H112 WeakPolarHBondContact CD-CE1 2.95Å; R110-H112 PolarHBondContact NE-CE1 3.37Å; R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 VanDerWaalsContact CZ-CG 3.43Å; R110-E127 IonicContact CZ-OE1 2.66Å; R110-E127 IonicContact NH1-OE1 3.58Å; R110-E127 PolarHBondContact NH1-OE1 2.83Å; R110-E127 IonicContact NH1-OE2 3.5Å; R110-E127 VanDerWaalsContact NH2-CD 3.33Å; R110-E127 IonicContact NH2-OE1 3.62Å; R110-E127 PolarHBondContact NH2-OE1 2.92Å
111G98.5Very high97.1Very high6 Ų663.4 Ų63.46%0.06234%0.34CS..EExtended strand (participates in β ladder)trans-101.5149.7166.700000111.1
112H98.6Very high97.1Very high21 Ų2162.6 Ų62.610%0.09733%0.334CS..EExtended strand (participates in β ladder)trans-132.2137.4-179.2-57.5-95000110.2R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 2.88Å; R5-H112 PolarHBondContact NH2-CE1 2.94Å; R5-H112 PolarHBondContact NH2-NE2 3.42Å; M97-H112 HydrophobicContact CE-CB 3.81Å; M97-H112 HydrophobicContact SD-CB 4.13Å; Y98-H112 CarbonylContact C-O 3.49Å; Y98-H112 WeakPolarHBondContact CA-O 3.39Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.18Å; G99-H112 PolarHBondContact N-O 3.19Å; G99-H112 PolarHBondContact O-N 2.87Å; D101-H112 IonicContact OD1-CD2 3.67Å; D101-H112 IonicContact OD1-NE2 3.56Å; D101-H112 IonicContact OD2-CD2 2.77Å; D101-H112 IonicContact OD2-CE1 3.39Å; D101-H112 IonicContact OD2-NE2 3.42Å; D101-H112 PolarHBondContact OD2-NE2 2.87Å; R110-H112 WeakPolarHBondContact CD-CE1 2.95Å; R110-H112 PolarHBondContact NE-CE1 3.37Å
113D98.7Very high97.1Very high2 Ų262.6 Ų62.61%0.01134%0.335CS..EExtended strand (participates in β ladder)trans-152.1112.7162.3-169.591.4000108.4R96 M97 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.69Å; R96-D113 IonicContact NE-OD1 2.96Å; R96-D113 PolarHBondContact NE-OD1 3.23Å; R96-D113 IonicContact NE-OD2 3.38Å; R96-D113 IonicContact NH2-OD1 2.95Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; Y98-D113 VanDerWaalsContact CB-OD1 3.29Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.32Å; D113-A124 CarbonylContact O-C 3.59Å; D113-A124 WeakPolarHBondContact O-CA 3.33Å; D113-L125 HydrophobicContact CB-CB 3.87Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 PolarHBondContact O-N 3.48Å; D113-L155 HydrophobicContact CB-CD1 4.19Å
114Q98.5Very high97.2Very high91 Ų9163.7 Ų63.743%0.42534%0.342SS..EExtended strand (participates in β ladder)trans-142141.3-179.467.1-163.922.100110.5R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.57Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.41Å; M97-Q114 HydrophobicContact CB-CG 4.08Å; M97-Q114 HydrophobicContact CE-CG 3.83Å; M97-Q114 PolarHBondContact N-O 3.33Å; M97-Q114 PolarHBondContact O-N 2.8Å; Q114-I123 WeakPolarHBondContact CA-O 3.16Å; Q114-A124 HydrophobicContact CB-CB 3.92Å
115S98.5Very high97.5Very high14 Ų1458.5 Ų58.510%0.09831%0.308CS..EExtended strand (participates in β ladder)trans-123.5145.3178.6-580000110.9Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.57Å; Q95-S115 WeakPolarHBondContact O-CA 3.3Å; S115-Y122 WeakPolarHBondContact O-CB 3.25Å; S115-Y122 PolarHBondContact O-N 3.06Å; S115-I123 PolarHBondContact N-O 2.85Å; S115-I123 PolarHBondContact O-N 3.28Å
116A98.3Very high97.7Very high17 Ų1755.3 Ų55.314%0.1429%0.291CS..EExtended strand (participates in β ladder)trans-127.9148.8177.200000110.2I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.31Å; Q95-A116 HydrophobicContact CB-CB 4.45Å; Q95-A116 PolarHBondContact N-O 2.8Å; Q95-A116 PolarHBondContact O-N 2.93Å; A116-K120 CarbonylContact C-O 3.5Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.42Å
117C96.8Very high97.9Very high13 Ų1360.9 Ų60.99%0.08831%0.312CS..EExtended strand (participates in β ladder)trans-124.4126.7176.9-60.70000108.9L80 I93 G119 K120 Y122L80-C117 HydrophobicContact CD1-CB 4.38Å; L80-C117 WeakPolarHBondContact CD1-SG 3.43Å; I93-C117 CarbonylContact O-C 3.6Å; I93-C117 WeakPolarHBondContact O-CA 3.16Å; C117-G119 PolarHBondContact O-N 3.01Å; C117-G119 VanDerWaalsContact O-N 3.11Å; C117-K120 PolarHBondContact N-O 2.75Å; C117-K120 PolarHBondContact O-N 3.26Å; C117-Y122 VanDerWaalsContact SG-CG 3.52Å
118D95.8Very high98Very high73 Ų7356.5 Ų56.539%0.3930%0.301SS..THydrogen-bonded Turntrans49.339-179-62-28.7000113.1H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.45Å; H92-D118 IonicContact CE1-OD2 3.99Å; H92-D118 IonicContact CG-OD2 3.22Å; H92-D118 IonicContact ND1-OD1 3.53Å; H92-D118 IonicContact ND1-OD2 2.83Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å; I93-D118 PolarHBondContact N-OD1 3.3Å; I93-D118 PolarHBondContact O-N 3.48Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.75Å
119G95.7Very high98Very high59 Ų5954.6 Ų54.661%0.60829%0.291SS*.THydrogen-bonded Turntrans78.66.1178.900000115.5C117C117-G119 PolarHBondContact O-N 3.01Å; C117-G119 VanDerWaalsContact O-N 3.11Å
120K97.8Very high98Very high163 Ų16352.1 Ų52.171%0.70928%0.284SS*.EExtended strand (participates in β ladder)trans-112.4146.3176.4-61.8-178.6-177.7178.40110.8A116 C117 D118 Y122A116-K120 CarbonylContact C-O 3.5Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.42Å; C117-K120 PolarHBondContact N-O 2.75Å; C117-K120 PolarHBondContact O-N 3.26Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.75Å; K120-Y122 PolarHBondContact O-N 2.91Å
121D98.4Very high98Very high135 Ų13549.3 Ų49.372%0.72228%0.279SS*.EExtended strand (participates in β ladder)trans-54.9139.1174.8-66.7-15.1000110.7A135D121-A135 HydrophobicContact CB-CB 4.3Å; D121-A135 WeakPolarHBondContact O-CB 3.45Å
122Y98.4Very high98Very high11 Ų1149.5 Ų49.54%0.04328%0.278CS..EExtended strand (participates in β ladder)trans-118.4-62.8178.8-178.6-112.2000110.7L80 Y84 S115 C117 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.29Å; L80-Y122 HydrophobicContact CD2-CE1 3.93Å; L80-Y122 HydrophobicContact CD2-CE2 3.57Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.2Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.12Å; S115-Y122 WeakPolarHBondContact O-CB 3.25Å; S115-Y122 PolarHBondContact O-N 3.06Å; C117-Y122 VanDerWaalsContact SG-CG 3.52Å; K120-Y122 PolarHBondContact O-N 2.91Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 2.83Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 3.44Å; Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.21Å; Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 PolarHBondContact OH-OG1 2.89Å
123I98.7Very high98.1Very high4 Ų452.4 Ų52.42%0.02130%0.297CS..EExtended strand (participates in β ladder)trans-150.5141.4179.4-162.8171.3000110.3Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.16Å; S115-I123 PolarHBondContact N-O 2.85Å; S115-I123 PolarHBondContact O-N 3.28Å; I123-W132 HydrophobicContact CD1-CB 4.29Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 2.97Å; I123-T142 HydrophobicContact CD1-CG2 4.09Å; I123-Q143 HydrophobicContact CD1-CB 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.17Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å
124A98.8Very high98Very high30 Ų3053.3 Ų53.325%0.24831%0.305CS..EExtended strand (participates in β ladder)trans-134.7140.5177.800000111.6D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.59Å; D113-A124 WeakPolarHBondContact O-CA 3.33Å; Q114-A124 HydrophobicContact CB-CB 3.92Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; A124-T133 PolarHBondContact N-O 3.32Å; A124-T133 PolarHBondContact O-N 3.39Å
125L98.8Very high98Very high15 Ų1551.8 Ų51.88%0.07931%0.308CS..EExtended strand (participates in β ladder)trans-72.6128.6169-17667.3000108.5D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.87Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 PolarHBondContact O-N 3.48Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L155 HydrophobicContact CD2-CD1 4.38Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å
126N98.7Very high98Very high43 Ų4353.9 Ų53.923%0.2332%0.318CS..  trans-73.6163.5179.4-66.4-27.7000111.2D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.37Å; N126-D128 VanDerWaalsContact O-N 3.09Å; N126-L129 PolarHBondContact O-N 2.62Å; N126-S131 WeakPolarHBondContact CB-O 3.24Å; N126-S131 WeakPolarHBondContact CB-OG 3.47Å; N126-S131 PolarHBondContact N-O 2.82Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; N126-W132 PolarHBondContact ND2-N 3.02Å; N126-T133 PolarHBondContact ND2-OG1 2.88Å; N126-T133 WeakPolarHBondContact OD1-CB 3.33Å; N126-T133 PolarHBondContact OD1-OG1 3.41Å
127E97.7Very high97.9Very high138 Ų13858.4 Ų58.465%0.64534%0.344SS*.THydrogen-bonded Turntrans-59.9-23-178-68.2179.5-158.100114R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.41Å; R110-E127 VanDerWaalsContact CZ-CG 3.43Å; R110-E127 IonicContact CZ-OE1 2.66Å; R110-E127 IonicContact NH1-OE1 3.58Å; R110-E127 PolarHBondContact NH1-OE1 2.83Å; R110-E127 IonicContact NH1-OE2 3.5Å; R110-E127 VanDerWaalsContact NH2-CD 3.33Å; R110-E127 IonicContact NH2-OE1 3.62Å; R110-E127 PolarHBondContact NH2-OE1 2.92Å; E127-L129 PolarHBondContact O-N 3.15Å
128D97.9Very high97.9Very high80 Ų8058 Ų5843%0.42834%0.342SS..THydrogen-bonded Turntrans-71.2-7.1174.967.222.8000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 3.37Å; N126-D128 VanDerWaalsContact O-N 3.09Å; D128-S130 PolarHBondContact O-N 2.91Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.4Å; D128-S130 PolarHBondContact OD1-N 2.78Å; D128-S130 PolarHBondContact OD1-OG 3.16Å; D128-S130 PolarHBondContact OD2-OG 2.96Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.01Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 WeakPolarHBondContact OD2-CB 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.47Å
129L98.2Very high98Very high12 Ų1254.6 Ų54.66%0.06332%0.324CS..SBendtrans53.229.8-177.1-52.7-177.3000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.34Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; N126-L129 PolarHBondContact O-N 2.62Å; E127-L129 PolarHBondContact O-N 3.15Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 4.01Å; L129-R156 HydrophobicContact CD1-CG 4.29Å; L129-L159 HydrophobicContact CD1-CB 4.49Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.29Å
130S97.9Very high98.1Very high72 Ų7255.3 Ų55.350%0.50331%0.311SS..SBendtrans-140.3-24.5-174.369.90000113.4D128D128-S130 PolarHBondContact O-N 2.91Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.4Å; D128-S130 PolarHBondContact OD1-N 2.78Å; D128-S130 PolarHBondContact OD1-OG 3.16Å; D128-S130 PolarHBondContact OD2-OG 2.96Å
131S98.2Very high98.1Very high36 Ų3650.3 Ų50.325%0.25229%0.292SS..  trans-122164.1-178.570.20000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.24Å; N126-S131 WeakPolarHBondContact CB-OG 3.47Å; N126-S131 PolarHBondContact N-O 2.82Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.01Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 WeakPolarHBondContact OD2-CB 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.47Å
132W98.8Very high98.1Very high11 Ų1144.8 Ų44.84%0.04226%0.263CS..EExtended strand (participates in β ladder)trans-122.5146-174.9-61.193.8000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.29Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; N126-W132 PolarHBondContact ND2-N 3.02Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.28Å; W132-W146 AromaticContact CD2-CE3 3.96Å; W132-W146 HydrophobicContact CD2-CE3 3.96Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CH2-CD2 4.41Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.4Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.31Å; W132-W146 AromaticContact CZ2-CE3 3.41Å; W132-W146 HydrophobicContact CZ2-CE3 3.41Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.41Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å
133T98.7Very high98.1Very high82 Ų8246 Ų4650%0.50327%0.269SS..EExtended strand (participates in β ladder)trans-108.3116.1165.1-65.10000109.1I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 2.97Å; A124-T133 PolarHBondContact N-O 3.32Å; A124-T133 PolarHBondContact O-N 3.39Å; N126-T133 PolarHBondContact ND2-OG1 2.88Å; N126-T133 WeakPolarHBondContact OD1-CB 3.33Å; N126-T133 PolarHBondContact OD1-OG1 3.41Å
134A98.6Very high98.1Very high21 Ų2153.3 Ų53.317%0.17430%0.296CS..EExtended strand (participates in β ladder)trans-95133174.300000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.39Å
135A98.4Very high98Very high59 Ų5957.2 Ų57.249%0.48831%0.308SS..SBendtrans-75.5-30.9-176.300000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.3Å; D121-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 PolarHBondContact O-N 2.83Å
136D97.6Very high98Very high57 Ų5759.8 Ų59.831%0.30532%0.316SS..SBendtrans-151.7-175.4-178.76723.3000113.2Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 PolarHBondContact OH-OD1 2.85Å; Y84-D136 PolarHBondContact OH-OD2 3.18Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.32Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.26Å; D136-A138 PolarHBondContact OD1-N 3.17Å; D136-A139 PolarHBondContact O-N 2.95Å; D136-A139 PolarHBondContact OD1-N 3.17Å; D136-Q140 WeakPolarHBondContact O-CG 3.38Å; D136-Q140 PolarHBondContact O-N 3.31Å
137T97Very high98Very high112 Ų11262.1 Ų62.169%0.68733%0.326SS*.Hα-helixtrans-66.5-27.8-178.7530000113.5
138A95.9Very high98Very high6 Ų659.6 Ų59.65%0.0533%0.329CS..Hα-helixtrans-71.6-44.4174.600000110Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.06Å; Y84-A138 HydrophobicContact CE1-CB 3.51Å; Y84-A138 HydrophobicContact CE2-CB 4.11Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 3.44Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.32Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.26Å; D136-A138 PolarHBondContact OD1-N 3.17Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.03Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.31Å; A138-I141 PolarHBondContact O-N 3.16Å
139A97.9Very high98Very high0 Ų058.6 Ų58.60%033%0.332CS..Hα-helixtrans-60.9-34174.700000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.21Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 2.95Å; D136-A139 PolarHBondContact OD1-N 3.17Å; A139-I141 PolarHBondContact O-N 3.37Å; A139-T142 WeakPolarHBondContact O-CA 3.26Å; A139-T142 WeakPolarHBondContact O-CB 3.5Å; A139-T142 PolarHBondContact O-N 3.42Å; A139-Q143 PolarHBondContact O-N 3.38Å
140Q98.4Very high98Very high74 Ų7465.6 Ų65.635%0.34636%0.357SS..Hα-helixtrans-60.4-27.7173.8-73.8174.98.700113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.38Å; D136-Q140 PolarHBondContact O-N 3.31Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.03Å; Q140-R144 WeakPolarHBondContact O-CG 3.31Å; Q140-R144 PolarHBondContact O-N 3.08Å; Q140-R144 VanDerWaalsContact O-N 3.1Å
141I97.6Very high98Very high59 Ų5963.5 Ų63.530%0.30334%0.341SS..Hα-helixtrans-66-44.5173.8-57.7170.7000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 3.98Å; Y83-I141 HydrophobicContact CE2-CB 4.4Å; Y83-I141 HydrophobicContact CE2-CG2 4.25Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.31Å; A138-I141 PolarHBondContact O-N 3.16Å; A139-I141 PolarHBondContact O-N 3.37Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 3.18Å
142T97.5Very high98.1Very high18 Ų1862.1 Ų62.111%0.1133%0.332CS..Hα-helixtrans-64.4-45.7174.8-67.80000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 PolarHBondContact OH-OG1 2.89Å; I123-T142 HydrophobicContact CD1-CG2 4.09Å; A139-T142 WeakPolarHBondContact O-CA 3.26Å; A139-T142 WeakPolarHBondContact O-CB 3.5Å; A139-T142 PolarHBondContact O-N 3.42Å; T142-R144 PolarHBondContact O-N 2.89Å; T142-K145 WeakPolarHBondContact O-CB 3.21Å; T142-K145 PolarHBondContact O-N 3.21Å; T142-K145 VanDerWaalsContact O-N 3.14Å; T142-W146 HydrophobicContact CG2-CD2 3.73Å; T142-W146 HydrophobicContact CG2-CE3 4.2Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.43Å; T142-W146 HydrophobicContact CG2-CZ2 3.96Å; T142-W146 WeakPolarHBondContact O-CB 3.39Å; T142-W146 PolarHBondContact O-N 3.46Å
143Q98.5Very high98Very high38 Ų3866.8 Ų66.818%0.17835%0.354CS..Hα-helixtrans-52.1-53.3178.3176.4174.213.100111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.93Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.28Å; A134-Q143 HydrophobicContact CB-CB 4.39Å; A139-Q143 PolarHBondContact O-N 3.38Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.35Å; Q143-W146 PolarHBondContact O-N 3.29Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.28Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.4Å
144R98.5Very high98Very high156 Ų15669.1 Ų69.159%0.58936%0.359SS*.Hα-helixtrans-59.4-39.2-179.6-68.4170.6-166.6152.88.1112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.31Å; Q140-R144 PolarHBondContact O-N 3.08Å; Q140-R144 VanDerWaalsContact O-N 3.1Å; T142-R144 PolarHBondContact O-N 2.89Å; R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 3.19Å
145K97.6Very high98Very high113 Ų11369 Ų6949%0.49136%0.356SS..Hα-helixtrans-65.5-43176.2-71.7177.5177.1-176.50111.3Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.12Å; I141-K145 WeakPolarHBondContact O-CG 3.5Å; I141-K145 PolarHBondContact O-N 3.18Å; T142-K145 WeakPolarHBondContact O-CB 3.21Å; T142-K145 PolarHBondContact O-N 3.21Å; T142-K145 VanDerWaalsContact O-N 3.14Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.35Å; K145-A149 WeakPolarHBondContact O-CB 3.49Å; K145-A149 PolarHBondContact O-N 2.88Å
146W98.1Very high98Very high68 Ų6871.4 Ų71.426%0.25835%0.352SS..Hα-helixtrans-70.8-37.1-178.7-76.99.7000112.8I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.07Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.17Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å; W132-W146 AromaticContact CD2-CE3 3.96Å; W132-W146 HydrophobicContact CD2-CE3 3.96Å; W132-W146 AromaticContact CE2-CE3 3.76Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CH2-CD2 4.41Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.4Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.31Å; W132-W146 AromaticContact CZ2-CE3 3.41Å; W132-W146 HydrophobicContact CZ2-CE3 3.41Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.41Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.73Å; T142-W146 HydrophobicContact CG2-CE3 4.2Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.43Å; T142-W146 HydrophobicContact CG2-CZ2 3.96Å; T142-W146 WeakPolarHBondContact O-CB 3.39Å; T142-W146 PolarHBondContact O-N 3.46Å; Q143-W146 PolarHBondContact O-N 3.29Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.32Å; W146-R150 PolarHBondContact O-N 3.33Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.25Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.35Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.85Å
147E98.5Very high98Very high92 Ų9271.8 Ų71.843%0.4336%0.364SS..Hα-helixtrans-64.1-48.1172.2-72.5169173.400111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.28Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.4Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.11Å; E147-R150 PolarHBondContact O-N 2.83Å
148A98.4Very high98.1Very high86 Ų8669.1 Ų69.171%0.71134%0.341SS*.Hα-helixtrans-60.6-36177.300000112.8R144R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 3.19Å
149A98.1Very high98.2Very high59 Ų5968.9 Ų68.949%0.48834%0.34SS..THydrogen-bonded Turntrans-89.23.6177.700000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.49Å; K145-A149 PolarHBondContact O-N 2.88Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.32Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.11Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.05Å
150R98Very high98.2Very high159 Ų15973.1 Ų73.160%0.636%0.359SS*.THydrogen-bonded Turntrans51.940.9-179.3-60.5176.1171.5-136.96.5113.7W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.33Å; E147-R150 PolarHBondContact O-N 2.83Å; R150-A152 PolarHBondContact O-N 3.25Å; R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.42Å; R150-E153 IonicContact CZ-OE1 3.73Å; R150-E153 IonicContact NE-OE1 2.78Å; R150-E153 IonicContact NH1-OE1 3.06Å; R150-E153 PolarHBondContact NH1-OE1 2.92Å; R150-E153 IonicContact NH1-OE2 3.63Å; R150-E153 PolarHBondContact O-N 3.11Å
151V98.4Very high98.2Very high28 Ų2870.7 Ų70.717%0.1735%0.354CS..Hα-helixtrans-62.3-33.5-177.3176.80000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.25Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.35Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.85Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.05Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.37Å; V151-Q154 PolarHBondContact O-N 3.3Å; V151-L155 HydrophobicContact CG1-CD1 4.07Å; V151-L155 HydrophobicContact CG1-CG 4.36Å; V151-L155 PolarHBondContact O-N 3.34Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.5Very high98.2Very high7 Ų771 Ų716%0.05836%0.355CS..Hα-helixtrans-60-38.7177.700000112.4L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; R150-A152 PolarHBondContact O-N 3.25Å; A152-Q154 VanDerWaalsContact C-N 3.32Å; A152-Q154 PolarHBondContact O-N 2.93Å; A152-L155 PolarHBondContact O-N 3.41Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.26Å; A152-R156 PolarHBondContact O-N 2.93Å
153E98.2Very high98.3Very high108 Ų10870.1 Ų70.151%0.50535%0.35SS..Hα-helixtrans-62.9-39.2177.9-62.7176.5-161.100111.6R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.27Å; R150-E153 WeakPolarHBondContact CD-OE1 3.42Å; R150-E153 IonicContact CZ-OE1 3.73Å; R150-E153 IonicContact NE-OE1 2.78Å; R150-E153 IonicContact NH1-OE1 3.06Å; R150-E153 PolarHBondContact NH1-OE1 2.92Å; R150-E153 IonicContact NH1-OE2 3.63Å; R150-E153 PolarHBondContact O-N 3.11Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.37Å; E153-A157 PolarHBondContact O-N 3.03Å
154Q97.6Very high98.3Very high131 Ų13168.7 Ų68.761%0.61234%0.344SS*.Hα-helixtrans-68-43.1177.7-59.317735.100111.7V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.3Å; A152-Q154 VanDerWaalsContact C-N 3.32Å; A152-Q154 PolarHBondContact O-N 2.93Å; Q154-A157 PolarHBondContact O-N 3.23Å; Q154-Y158 PolarHBondContact O-N 2.88Å
155L98.3Very high98.3Very high20 Ų2066.8 Ų66.811%0.10534%0.342CS..Hα-helixtrans-66.8-42177.3-69.3173.3000111.4D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.19Å; L125-L155 HydrophobicContact CD2-CB 4.21Å; L125-L155 HydrophobicContact CD2-CD1 4.38Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.46Å; V151-L155 HydrophobicContact CG1-CD1 4.07Å; V151-L155 HydrophobicContact CG1-CG 4.36Å; V151-L155 PolarHBondContact O-N 3.34Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 3.41Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.34Å; L155-Y158 WeakPolarHBondContact O-CB 3.38Å; L155-Y158 PolarHBondContact O-N 3.1Å; L155-L159 WeakPolarHBondContact O-CB 3.33Å; L155-L159 WeakPolarHBondContact O-CG 3.44Å; L155-L159 PolarHBondContact O-N 2.91Å
156R98.5Very high98.3Very high108 Ų10864.3 Ų64.341%0.40833%0.329SS..Hα-helixtrans-56.7-47.6174.1-178.6180174.7161.912.4111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 4.01Å; L129-R156 HydrophobicContact CD1-CG 4.29Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.26Å; A152-R156 PolarHBondContact O-N 2.93Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 2.92Å; R156-L159 PolarHBondContact O-N 2.96Å; R156-L159 VanDerWaalsContact O-N 3.17Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 WeakPolarHBondContact CG-OE2 3.45Å; R156-E160 IonicContact CZ-OE1 3.28Å; R156-E160 IonicContact CZ-OE2 2.83Å; R156-E160 IonicContact NE-OE1 3.78Å; R156-E160 PolarHBondContact NE-OE1 2.85Å; R156-E160 IonicContact NE-OE2 3.98Å; R156-E160 PolarHBondContact NE-OE2 3.32Å; R156-E160 IonicContact NH2-OE1 3.79Å; R156-E160 PolarHBondContact NH2-OE1 2.87Å; R156-E160 IonicContact NH2-OE2 2.79Å; R156-E160 WeakPolarHBondContact O-CB 3.3Å; R156-E160 PolarHBondContact O-N 3.11Å
157A98.5Very high98.3Very high66 Ų6661 Ų6155%0.54532%0.317SS..Hα-helixtrans-58.6-38.9177.700000112.6E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.03Å; Q154-A157 PolarHBondContact O-N 3.23Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.34Å; A157-G161 PolarHBondContact O-N 3.08Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y98.3Very high98.3Very high55 Ų5562.5 Ų62.522%0.21632%0.319CS..Iπ-helixtrans-67.7-48.1173.4169.9-98.2000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å; Q154-Y158 PolarHBondContact O-N 2.88Å; L155-Y158 WeakPolarHBondContact O-CB 3.38Å; L155-Y158 PolarHBondContact O-N 3.1Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 2.92Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 3.04Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.39Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 3.46Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.4Å; Y158-C163 PolarHBondContact O-N 2.98Å
159L98.6Very high98.2Very high2 Ų263.9 Ų63.91%0.0131%0.305CS..Iπ-helixtrans-68.5-37.4-173.9-70.5169.7000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.13Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å; L129-L159 HydrophobicContact CD1-CB 4.49Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L155-L159 WeakPolarHBondContact O-CB 3.33Å; L155-L159 WeakPolarHBondContact O-CG 3.44Å; L155-L159 PolarHBondContact O-N 2.91Å; R156-L159 PolarHBondContact O-N 2.96Å; R156-L159 VanDerWaalsContact O-N 3.17Å; L159-V164 WeakPolarHBondContact O-CG2 3.5Å
160E98.3Very high98.2Very high89 Ų8961.1 Ų61.142%0.41628%0.283SS..Iπ-helixtrans-82.1-22.9176.7-68.3179.4157.600113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.7Å; L129-E160 HydrophobicContact CD1-CG 4.29Å; R156-E160 HydrophobicContact CG-CG 4.12Å; R156-E160 WeakPolarHBondContact CG-OE2 3.45Å; R156-E160 IonicContact CZ-OE1 3.28Å; R156-E160 IonicContact CZ-OE2 2.83Å; R156-E160 IonicContact NE-OE1 3.78Å; R156-E160 PolarHBondContact NE-OE1 2.85Å; R156-E160 IonicContact NE-OE2 3.98Å; R156-E160 PolarHBondContact NE-OE2 3.32Å; R156-E160 IonicContact NH2-OE1 3.79Å; R156-E160 PolarHBondContact NH2-OE1 2.87Å; R156-E160 IonicContact NH2-OE2 2.79Å; R156-E160 WeakPolarHBondContact O-CB 3.3Å; R156-E160 PolarHBondContact O-N 3.11Å
161G98.3Very high98.1Very high22 Ų2254.1 Ų54.123%0.22726%0.257CS..Iπ-helixtrans-108-97.8-178.100000112.8A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.08Å; A157-G161 VanDerWaalsContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 3.04Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact O-N 3.13Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 3.29Å; G161-E165 PolarHBondContact O-N 2.96Å
162L98Very high98Very high65 Ų6558.6 Ų58.634%0.3428%0.276SS..Iπ-helixtrans-54.5-37.1-170.2-70.4177000113.7Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.39Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 3.46Å; L162-V164 PolarHBondContact O-N 3.23Å; L162-E165 PolarHBondContact O-N 3.33Å; L162-W166 WeakPolarHBondContact O-CB 3.37Å; L162-W166 PolarHBondContact O-N 2.77Å
163C98.5Very high97.9Very high0 Ų060.1 Ų60.10%028%0.283CS..Hα-helixtrans-60.8-47.1178-169.30000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.35Å; M4-C163 WeakPolarHBondContact CE-SG 3.23Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.32Å; C100-C163 PolarHBondContact N-SG 3.37Å; C100-C163 WeakPolarHBondContact SG-CB 3.18Å; C100-C163 PolarHBondContact SG-O 3.13Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.19Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.4Å; Y158-C163 PolarHBondContact O-N 2.98Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact O-N 3.13Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.44Å; C163-L167 PolarHBondContact O-N 3.19Å
164V98.5Very high97.7Very high8 Ų855 Ų555%0.04826%0.26CS..Hα-helixtrans-64.8-44.6178.3177.60000110.9L102 L108 L159 G161 L162 R168L102-V164 HydrophobicContact CD1-CG1 4.43Å; L102-V164 HydrophobicContact CD2-CB 4.2Å; L102-V164 HydrophobicContact CD2-CG1 3.79Å; L102-V164 HydrophobicContact CD2-CG2 3.87Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.09Å; L159-V164 WeakPolarHBondContact O-CG2 3.5Å; G161-V164 WeakPolarHBondContact O-CB 3.44Å; G161-V164 PolarHBondContact O-N 3.29Å; L162-V164 PolarHBondContact O-N 3.23Å; V164-R168 VanDerWaalsContact CG1-CZ 3.49Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.34Å
165E98.3Very high97.5Very high116 Ų11653.8 Ų53.854%0.54225%0.252SS..Hα-helixtrans-60.8-48.9179.9-69.8174.6-176.900111.9G161 L162 R168 R169G161-E165 PolarHBondContact O-N 2.96Å; L162-E165 PolarHBondContact O-N 3.33Å; E165-R168 PolarHBondContact O-N 2.9Å; E165-R169 PolarHBondContact O-N 3.13Å
166W98.2Very high97.1Very high61 Ų6160.3 Ų60.323%0.23128%0.282CS..Hα-helixtrans-68-41.3179.8-81.8108.4000112.5M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.41Å; Y58-W166 AromaticContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CH2 3.56Å; Y58-W166 HydrophobicContact CD2-CZ2 4.14Å; Y58-W166 AromaticContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CE2-CE3 4.45Å; Y58-W166 AromaticContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CH2 3.94Å; Y58-W166 HydrophobicContact CE2-CZ2 4.41Å; Y58-W166 AromaticContact CE2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CZ3 3.95Å; L162-W166 WeakPolarHBondContact O-CB 3.37Å; L162-W166 PolarHBondContact O-N 2.77Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.19Å; W166-R169 PolarHBondContact O-N 2.9Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.27Å; W166-Y170 PolarHBondContact O-N 3.26Å
167L98.4Very high96.7Very high0 Ų059 Ų590%029%0.286CS..Hα-helixtrans-60.4-43.2176.1175.750.2000111.3H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.32Å; L102-L167 HydrophobicContact CD1-CB 4.26Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.77Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.23Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.44Å; C163-L167 PolarHBondContact O-N 3.19Å; L167-R169 PolarHBondContact O-N 3.25Å; L167-Y170 PolarHBondContact O-N 3.29Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.42Å
168R97.6Very high96.2Very high122 Ų12256.6 Ų56.646%0.4626%0.264SS..Hα-helixtrans-60.5-43.6174.2-72.2174.6-176.3161.8-0.3112.2L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.97Å; G106-R168 VanDerWaalsContact O-CZ 3.3Å; G106-R168 PolarHBondContact O-NE 2.88Å; G106-R168 PolarHBondContact O-NH2 2.85Å; V164-R168 VanDerWaalsContact CG1-CZ 3.49Å; V164-R168 WeakPolarHBondContact O-CG 3.46Å; V164-R168 PolarHBondContact O-N 3.34Å; E165-R168 PolarHBondContact O-N 2.9Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.19Å; R168-L171 PolarHBondContact O-N 2.93Å; R168-E172 PolarHBondContact O-N 2.78Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R97.4Very high95.6Very high115 Ų11558 Ų5843%0.43427%0.273SS..Hα-helixtrans-60.9-46.2176.6178.5175.7172.799.5-4.8111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.22Å; E54-R169 IonicContact OE1-NE 3.98Å; E54-R169 PolarHBondContact OE1-NE 3.07Å; E54-R169 IonicContact OE1-NH2 3.89Å; E54-R169 PolarHBondContact OE1-NH2 2.86Å; E54-R169 IonicContact OE2-CZ 3.71Å; E54-R169 IonicContact OE2-NE 3.65Å; E54-R169 PolarHBondContact OE2-NE 2.93Å; E54-R169 IonicContact OE2-NH2 3.45Å; E54-R169 PolarHBondContact OE2-NH2 3.42Å; E165-R169 PolarHBondContact O-N 3.13Å; W166-R169 PolarHBondContact O-N 2.9Å; L167-R169 PolarHBondContact O-N 3.25Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.25Å; R169-E172 PolarHBondContact O-N 2.74Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 3.11Å; R169-N173 PolarHBondContact O-OD1 3.09Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å
170Y97.5Very high94.5Very high2 Ų266.9 Ų66.91%0.00831%0.306CS..Hα-helixtrans-65.9-37179.4-61.2-28.2000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.25Å; F32-Y170 AromaticContact CE2-CE2 3.64Å; F32-Y170 HydrophobicContact CE2-CE2 3.64Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.3Å; F32-Y170 AromaticContact CZ-CE2 3.78Å; F32-Y170 HydrophobicContact CZ-CE2 3.78Å; W50-Y170 HydrophobicContact CE3-CD1 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.14Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; I51-Y170 HydrophobicContact CD1-CD1 3.81Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.18Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.27Å; W166-Y170 PolarHBondContact O-N 3.26Å; L167-Y170 PolarHBondContact O-N 3.29Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.91Å; Y170-N173 PolarHBondContact O-N 3.06Å; Y170-G174 PolarHBondContact O-N 3.32Å
171L96.9Very high92.3Very high12 Ų1271 Ų716%0.06336%0.355CS..Hα-helixtrans-64.5-35.2174.2-73.1169.4000112.7H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.49Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.42Å; R168-L171 PolarHBondContact O-N 2.93Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 3.43Å; L171-K175 VanDerWaalsContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; L171-Q179 PolarHBondContact O-NE2 3.43Å
172E96.2Very high92Very high122 Ų12273.5 Ų73.557%0.5736%0.362SS*.Hα-helixtrans-72.2-47.9173.9-171.459.3-153.100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.78Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 2.74Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.91Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.19Å; E172-K175 WeakPolarHBondContact O-CB 3.2Å; E172-K175 PolarHBondContact O-N 3.35Å
173N95.5Very high91.7Very high39 Ų3973.9 Ų73.921%0.20936%0.363CS..Hα-helixtrans-58.4-42.7178.3-64.9-4.4000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.45Å; W50-N173 HydrophobicContact CE3-CB 4.47Å; Q53-N173 VanDerWaalsContact NE2-CB 3.32Å; Q53-N173 PolarHBondContact NE2-ND2 3.28Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.1Å; Q53-N173 PolarHBondContact NE2-OD1 3.42Å; E54-N173 PolarHBondContact OE1-ND2 2.91Å; E54-N173 VanDerWaalsContact OE1-ND2 3.09Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 3.11Å; R169-N173 PolarHBondContact O-OD1 3.09Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å; Y170-N173 PolarHBondContact O-N 3.06Å
174G94.8Very high91.3Very high1 Ų178 Ų781%0.0138%0.383CS..THydrogen-bonded Turntrans-98.613.8-176.400000114.1Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.32Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.19Å; G174-E176 PolarHBondContact O-N 3.38Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 3.33Å; G174-T177 PolarHBondContact O-N 3.06Å; G174-T177 PolarHBondContact O-OG1 3.06Å; G174-L178 PolarHBondContact O-N 3.31Å
175K93.3Very high90.9Very high105 Ų10582.1 Ų82.146%0.45740%0.403SS..Hα-helixtrans-49.1-43-170.6-176.2175.9-174.4173.90113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 3.43Å; L171-K175 VanDerWaalsContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.2Å; E172-K175 PolarHBondContact O-N 3.35Å; K175-T177 PolarHBondContact O-N 3.14Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 3.06Å
176E89.8Confident90.5Very high156 Ų15680 Ų8073%0.72939%0.394SS*.Hα-helixtrans-64.3-19.4179.8-65.6-170.4172.300113.8G174 R180G174-E176 PolarHBondContact O-N 3.38Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 VanDerWaalsContact O-CZ 3.32Å; E176-R180 PolarHBondContact O-NE 3.43Å; E176-R180 PolarHBondContact O-NH2 2.87Å
177T89.1Confident89.9Confident80 Ų8081.3 Ų81.349%0.49141%0.405SS..Hα-helixtrans-112.8-41-177.855.30000112.9G174 K175G174-T177 WeakPolarHBondContact O-CA 3.33Å; G174-T177 PolarHBondContact O-N 3.06Å; G174-T177 PolarHBondContact O-OG1 3.06Å; K175-T177 PolarHBondContact O-N 3.14Å
178L88.9Confident89.3Confident17 Ų1787.1 Ų87.19%0.08943%0.434CS..Hα-helixtrans-84.5-20.8-173.4-62.5172.9000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.39Å; V27-L178 HydrophobicContact CB-CD2 4.5Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.29Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.96Å; W50-L178 HydrophobicContact CZ2-CD2 4.4Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 3.31Å
179Q84.6Confident88.7Confident85 Ų8584.4 Ų84.440%0.39743%0.432SS..THydrogen-bonded Turntrans-113.920.8-178-58.2-179.315.500112.6L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.43Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 3.06Å; Q179-A181 PolarHBondContact O-N 3.01Å
180R76Confident88Confident187 Ų18781.8 Ų81.871%0.70643%0.432SS*.  trans-70.8116.4169.1-70-170.1-179.2176.18108.7E176E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 VanDerWaalsContact O-CZ 3.32Å; E176-R180 PolarHBondContact O-NE 3.43Å; E176-R180 PolarHBondContact O-NH2 2.87Å
181A52.9Low87.1Confident176 Ų17689.1 Ų89.1100%1.45547%0.47SS*.  trans-68.10169.600000111.5Q179Q179-A181 PolarHBondContact O-N 3.01Å

Retrieved 181 of 181 residues in 80.9 ms (Link to these results)

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