A0A068B445_HUMAN Loading...

MHC class I antigen

AlphaFold DB (D5FZU3), UniProt , Accession A0A068B445, 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
1S92.8Very high98Very high104 Ų10437.2 Ų37.273%0.72720%0.196SC*.  0154.2040.30000107.2V102S1-V102 VanDerWaalsContact CA-O 3.26Å; S1-V102 WeakPolarHBondContact CA-O 3.04Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.19Å
2H97Very high97.9Very high48 Ų4835.7 Ų35.722%0.22219%0.19CC..EExtended strand (participates in β ladder)trans-136.7165.7180-67-76000110D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.28Å; H2-D28 IonicContact CE1-OD2 3.38Å; H2-D28 IonicContact CG-OD2 3.59Å; H2-D28 IonicContact ND1-OD1 3.73Å; H2-D28 IonicContact ND1-OD2 2.98Å; H2-D28 PolarHBondContact ND1-OD2 3.21Å; H2-D101 CarbonylContact O-C 3.5Å; H2-D101 WeakPolarHBondContact O-CA 3.49Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 VanDerWaalsContact N-O 3.1Å; H2-V102 PolarHBondContact O-N 3.37Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.27Å; H2-L171 HydrophobicContact CB-CD1 3.63Å; H2-L171 HydrophobicContact CB-CD2 4.07Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.3Very high97.7Very high13 Ų1338.3 Ų38.39%0.09120%0.196CC..EExtended strand (participates in β ladder)trans-143.9151.2-178.862.40000112.6R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.39Å; S3-D28 PolarHBondContact N-OD1 2.77Å; S3-D28 PolarHBondContact O-N 3.19Å; S3-D28 PolarHBondContact OG-OD1 3.26Å; S3-C100 CarbonylContact C-O 3.58Å; S3-C100 VanDerWaalsContact CA-O 3.32Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.43Å
4M98.6Very high97.2Very high2 Ų239 Ų391%0.0120%0.204CC..EExtended strand (participates in β ladder)trans-126.2126.3169.8-177.1167.963.300108.5Y6 Y26 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.1Å; M4-Y6 HydrophobicContact CG-CD2 4.5Å; M4-Y6 HydrophobicContact CG-CE2 3.89Å; M4-Y6 HydrophobicContact SD-CE2 3.86Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; M4-F32 HydrophobicContact SD-CZ 4.43Å; M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.16Å; M4-C100 PolarHBondContact N-O 2.82Å; M4-C100 PolarHBondContact O-N 3.11Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.07Å; M4-L167 HydrophobicContact CB-CD2 4.25Å; M4-L167 HydrophobicContact CB-CG 4.34Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.6Very high96.6Very high62 Ų6242.5 Ų42.523%0.23425%0.253CS..EExtended strand (participates in β ladder)trans-132.2134.3-179.8-68.9-179.1174.17514.3111.1S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; R5-F7 HydrophobicContact CB-CD2 4.49Å; R5-F7 HydrophobicContact CB-CE2 3.7Å; R5-F7 HydrophobicContact CB-CZ 4.11Å; R5-G25 CarbonylContact O-C 3.53Å; R5-G25 WeakPolarHBondContact O-CA 3.04Å; R5-Y26 PolarHBondContact N-O 3.33Å; R5-Y26 PolarHBondContact O-N 2.9Å; R5-M97 HydrophobicContact CG-SD 4.36Å; R5-Y98 WeakPolarHBondContact CA-O 3.34Å; R5-D101 IonicContact CZ-OD1 2.6Å; R5-D101 IonicContact NH1-OD1 3.38Å; R5-D101 IonicContact NH2-OD1 3.15Å; R5-D101 PolarHBondContact NH2-OD1 3.46Å; R5-D101 IonicContact NH2-OD2 3.77Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å
6Y98.8Very high96.1Very high10 Ų1053.3 Ų53.34%0.03929%0.288CS..EExtended strand (participates in β ladder)trans-111.2140.6168.4-65.3-89.9000109.7M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.1Å; M4-Y6 HydrophobicContact CG-CD2 4.5Å; M4-Y6 HydrophobicContact CG-CE2 3.89Å; M4-Y6 HydrophobicContact SD-CE2 3.86Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.28Å; Y6-V24 WeakPolarHBondContact CA-O 3.35Å; Y6-F32 HydrophobicContact CE1-CE1 4.41Å; Y6-F32 AromaticContact CE1-CZ 3.9Å; Y6-F32 HydrophobicContact CE1-CZ 3.9Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 4.03Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 HydrophobicContact CD2-CD2 4.34Å; Y6-Y98 AromaticContact CD2-CE2 3.59Å; Y6-Y98 HydrophobicContact CD2-CE2 3.59Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CE2-CE2 4.4Å; Y6-Y98 HydrophobicContact CG-CE1 4.39Å; Y6-Y98 HydrophobicContact CG-CE2 4.04Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.75Å
7F98.8Very high95.6Very high78 Ų7853.6 Ų53.634%0.34231%0.308SS..EExtended strand (participates in β ladder)trans-123.5117.8175.9-57.8-98.7000109R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.49Å; R5-F7 HydrophobicContact CB-CE2 3.7Å; R5-F7 HydrophobicContact CB-CZ 4.11Å; F7-A23 WeakPolarHBondContact O-CA 3.26Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.43Å; F7-V24 PolarHBondContact N-O 3.34Å; F7-V24 PolarHBondContact O-N 2.81Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.32Å; F7-Y26 AromaticContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; F7-R96 CarbonylContact C-O 3.6Å; F7-R96 WeakPolarHBondContact CA-O 3.46Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 3.91Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.8Å
8Y98.8Very high95.5Very high7 Ų755.2 Ų55.23%0.02731%0.312CS..EExtended strand (participates in β ladder)trans-104.6138.4174.8-66.5-4.2000108.9F21 I22 A23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.18Å; Y8-F21 HydrophobicContact CD2-CE2 4.26Å; Y8-F21 AromaticContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CE2-CZ 4.33Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; Y8-I22 CarbonylContact C-O 3.52Å; Y8-I22 WeakPolarHBondContact CA-O 3.44Å; Y8-A23 HydrophobicContact CD1-CB 3.38Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.4Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.34Å; Y8-Y73 AromaticContact CD2-CE2 3.91Å; Y8-Y73 HydrophobicContact CD2-CE2 3.91Å; Y8-Y73 AromaticContact CD2-CZ 3.92Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.46Å; Y8-Q95 CarbonylContact O-C 3.56Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.25Å; Y8-R96 PolarHBondContact N-O 2.82Å; Y8-R96 PolarHBondContact O-N 3.24Å; Y8-Y98 HydrophobicContact CD1-CE1 4.39Å; Y8-Y98 HydrophobicContact CD2-CE1 4.04Å; Y8-Y98 HydrophobicContact CE1-CE1 4.03Å; Y8-Y98 AromaticContact CE2-CE1 3.66Å; Y8-Y98 HydrophobicContact CE2-CE1 3.66Å; Y8-Y98 HydrophobicContact CG-CE1 4.41Å; Y8-Y98 AromaticContact CZ-CE1 3.68Å; Y8-Y98 AromaticContact CZ-CZ 3.89Å; Y8-Y98 PolarHBondContact OH-OH 3.19Å
9T98.8Very high95.6Very high30 Ų3053.4 Ų53.418%0.18430%0.302CS..EExtended strand (participates in β ladder)trans-139122.4177.7-610000108.9M11 F21 I22 T93 L94 Q95T9-M11 HydrophobicContact CG2-CE 4.2Å; T9-M11 HydrophobicContact CG2-CG 4.12Å; T9-M11 HydrophobicContact CG2-SD 4.38Å; T9-F21 CarbonylContact O-C 3.56Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.44Å; T9-T93 HydrophobicContact CG2-CG2 4Å; T9-L94 WeakPolarHBondContact CA-O 3.5Å; T9-Q95 HydrophobicContact CG2-CG 4.01Å
10A98.6Very high95.7Very high1 Ų154.7 Ų54.71%0.00830%0.302CS..EExtended strand (participates in β ladder)trans-116.1128.3172.500000110.1R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.24Å; A10-F21 HydrophobicContact CB-CD2 4.22Å; A10-Y73 HydrophobicContact CB-CD1 3.58Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; A10-L77 HydrophobicContact CB-CD1 3.77Å; A10-L77 HydrophobicContact CB-CG 4.4Å; A10-T93 CarbonylContact O-C 3.55Å; A10-T93 WeakPolarHBondContact O-CA 3.07Å; A10-L94 PolarHBondContact N-O 3.32Å; A10-L94 PolarHBondContact O-N 2.85Å
11M98.3Very high95.8Very high54 Ų5452.2 Ų52.227%0.26629%0.288SS..EExtended strand (participates in β ladder)trans-120.1118-178.7-66162.1-77.300109.2T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CE 4.2Å; T9-M11 HydrophobicContact CG2-CG 4.12Å; T9-M11 HydrophobicContact CG2-SD 4.38Å; M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.44Å; M11-P19 WeakPolarHBondContact O-CB 3.06Å; M11-R20 HydrophobicContact CE-CB 4.17Å; M11-R20 HydrophobicContact CE-CG 4.16Å; M11-R20 PolarHBondContact N-O 3Å; M11-R20 PolarHBondContact O-N 3.26Å; M11-I22 HydrophobicContact CE-CD1 3.84Å; M11-I22 HydrophobicContact CE-CG1 4.43Å; M11-H92 WeakPolarHBondContact CA-O 3.49Å; M11-T93 HydrophobicContact CG-CG2 4.06Å
12S97.4Very high96.1Very high19 Ų1948.4 Ų48.413%0.13326%0.26CS..  trans-71.3145174.478.40000110.7S91 H92S12-S91 PolarHBondContact O-OG 2.8Å; S12-H92 PolarHBondContact N-O 2.81Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 2.82Å
13R94.8Very high96.2Very high70 Ų7046.2 Ų46.226%0.26425%0.249SC..  trans-131.972.9-173.9-64.1-174.2-73.8-165-12.1111.2G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.32Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.75Å; R13-E18 PolarHBondContact NE-O 3.06Å; R13-E18 PolarHBondContact NH2-O 2.93Å; R13-D38 IonicContact CZ-OD1 2.76Å; R13-D38 IonicContact CZ-OD2 3.45Å; R13-D38 VanDerWaalsContact NH1-CG 3.33Å; R13-D38 IonicContact NH1-OD1 2.8Å; R13-D38 PolarHBondContact NH1-OD1 2.9Å; R13-D38 IonicContact NH1-OD2 3.25Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD1 3.69Å; R13-D38 PolarHBondContact NH2-OD1 2.78Å; R13-D38 IonicContact NH2-OD2 2.76Å
14P90.4Very high96.2Very high48 Ų4846.5 Ų46.531%0.31225%0.251SS..THydrogen-bonded Turntrans-50127.2-179.4-26.434.1000112R16 E88 G90P14-R16 PolarHBondContact O-N 3.26Å; P14-R16 VanDerWaalsContact O-N 3.17Å; P14-E88 WeakPolarHBondContact CB-O 3.32Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 WeakPolarHBondContact CG-O 3.16Å
15G88.3Confident96.2Very high91 Ų9146.4 Ų46.494%0.93825%0.25SS*.THydrogen-bonded Turntrans68.85.3-179.600000115.9R13R13-G15 PolarHBondContact O-N 3.32Å
16R88.5Confident96.2Very high215 Ų21546.9 Ų46.981%0.81125%0.253SS*.SBendtrans-126.121.5-178-57.8-176.9-178-158.80.2113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.75Å; P14-R16 PolarHBondContact O-N 3.26Å; P14-R16 VanDerWaalsContact O-N 3.17Å
17G88.9Confident96.2Very high60 Ų6046.4 Ų46.462%0.61925%0.251SS*.SBendtrans97.3-157.6175.800000114.1
18E93.6Very high96.1Very high82 Ų8244.5 Ų44.538%0.38324%0.244SC..SBendtrans-68.3154.3-176.8-69.1-65.1171.500112.3R13 R20 R74R13-E18 PolarHBondContact NE-O 3.06Å; R13-E18 PolarHBondContact NH2-O 2.93Å; E18-R20 PolarHBondContact O-N 3Å; E18-R74 IonicContact OE1-CZ 2.7Å; E18-R74 IonicContact OE1-NH1 3.39Å; E18-R74 PolarHBondContact OE1-NH1 2.83Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 2.91Å; E18-R74 IonicContact OE2-NE 3.64Å; E18-R74 PolarHBondContact OE2-NE 2.75Å; E18-R74 IonicContact OE2-NH1 3.1Å; E18-R74 IonicContact OE2-NH2 3.6Å
19P96.1Very high95.9Very high20 Ų2051.7 Ų51.713%0.1328%0.283CS..PPolyproline II helixtrans-54.5141.6172.7-25.635.6000112.1M11 R74 L77M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.44Å; M11-P19 WeakPolarHBondContact O-CB 3.06Å; P19-R74 HydrophobicContact CG-CB 4.31Å; P19-R74 HydrophobicContact CG-CG 4.13Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.88Å
20R98Very high95.9Very high80 Ų8053 Ų5330%0.30229%0.291SS..EExtended strand (participates in β ladder)trans-81.7130171.8-176177.9-177.2-177.8-1.3108.6A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.24Å; M11-R20 HydrophobicContact CE-CB 4.17Å; M11-R20 HydrophobicContact CE-CG 4.16Å; M11-R20 PolarHBondContact N-O 3Å; M11-R20 PolarHBondContact O-N 3.26Å; E18-R20 PolarHBondContact O-N 3Å; R20-I22 HydrophobicContact CG-CG1 4.34Å; R20-D36 IonicContact CZ-OD1 3.51Å; R20-D36 IonicContact CZ-OD2 2.72Å; R20-D36 IonicContact NE-OD1 3.41Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 3.77Å; R20-D36 IonicContact NH2-OD1 3.98Å; R20-D36 PolarHBondContact NH2-OD1 3.41Å; R20-D36 IonicContact NH2-OD2 3.66Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.48Å; R20-D38 IonicContact NE-OD2 3.96Å
21F98.7Very high95.9Very high2 Ų255.5 Ų55.51%0.00930%0.303CS..EExtended strand (participates in β ladder)trans-114.1130174.7-180-99000110.4Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.18Å; Y8-F21 HydrophobicContact CD2-CE2 4.26Å; Y8-F21 AromaticContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CE2-CZ 4.33Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; T9-F21 CarbonylContact O-C 3.56Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; A10-F21 HydrophobicContact CB-CD2 4.22Å; F21-A23 HydrophobicContact CE1-CB 3.89Å; F21-A23 HydrophobicContact CZ-CB 4.17Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; F21-S37 PolarHBondContact N-OG 3.34Å; F21-S37 PolarHBondContact O-N 3.29Å; F21-S37 PolarHBondContact O-OG 2.93Å; F21-N69 HydrophobicContact CE1-CB 4.04Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; F21-T70 HydrophobicContact CB-CG2 4.01Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.37Å; F21-Y73 HydrophobicContact CD2-CD1 4.36Å; F21-Y73 HydrophobicContact CD2-CD2 4.22Å; F21-Y73 AromaticContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CE2-CD1 4.14Å; F21-Y73 AromaticContact CE2-CD2 3.64Å; F21-Y73 HydrophobicContact CE2-CD2 3.64Å; F21-Y73 HydrophobicContact CE2-CE1 4.37Å; F21-Y73 AromaticContact CE2-CE2 3.9Å; F21-Y73 HydrophobicContact CE2-CE2 3.9Å; F21-Y73 AromaticContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CZ-CD2 4.49Å
22I98.8Very high95.9Very high25 Ų2553 Ų5313%0.12829%0.29CS..EExtended strand (participates in β ladder)trans-125.1133.7175.1-60.5171.9000107.6Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.52Å; Y8-I22 WeakPolarHBondContact CA-O 3.44Å; T9-I22 PolarHBondContact N-O 3.1Å; T9-I22 PolarHBondContact O-N 3.44Å; M11-I22 HydrophobicContact CE-CD1 3.84Å; M11-I22 HydrophobicContact CE-CG1 4.43Å; R20-I22 HydrophobicContact CG-CG1 4.34Å; I22-V24 HydrophobicContact CG2-CG1 4.16Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å
23A98.8Very high95.9Very high1 Ų152.1 Ų52.11%0.00828%0.284CS..EExtended strand (participates in β ladder)trans-122135.3168.200000109.4F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.26Å; Y8-A23 HydrophobicContact CD1-CB 3.38Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.4Å; F21-A23 HydrophobicContact CE1-CB 3.89Å; F21-A23 HydrophobicContact CZ-CB 4.17Å; A23-R34 CarbonylContact O-C 3.56Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.3Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 2.86Å; A23-F35 VanDerWaalsContact N-O 3.08Å; A23-F35 PolarHBondContact O-N 2.86Å
24V98.9Very high96.1Very high20 Ų2051.9 Ų51.912%0.12128%0.283CS..EExtended strand (participates in β ladder)trans-132.8144.5172.7-63.10000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.28Å; Y6-V24 WeakPolarHBondContact CA-O 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.43Å; F7-V24 PolarHBondContact N-O 3.34Å; F7-V24 PolarHBondContact O-N 2.81Å; I22-V24 HydrophobicContact CG2-CG1 4.16Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.08Å
25G98.8Very high96.5Very high0 Ų049.7 Ų49.70%027%0.269CS..EExtended strand (participates in β ladder)trans-122.7140.917700000110.9R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.53Å; R5-G25 WeakPolarHBondContact O-CA 3.04Å; G25-Q31 WeakPolarHBondContact O-CA 3.45Å; G25-Q31 WeakPolarHBondContact O-CG 3.23Å; G25-F32 WeakPolarHBondContact O-CD1 3.24Å; G25-F32 PolarHBondContact O-N 3.07Å; G25-V33 PolarHBondContact N-O 3.28Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.42Å
26Y98.8Very high97Very high71 Ų7146.5 Ų46.528%0.27823%0.23SC..EExtended strand (participates in β ladder)trans-125139.5177.7-72.9-99.6000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; R5-Y26 PolarHBondContact N-O 3.33Å; R5-Y26 PolarHBondContact O-N 2.9Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.32Å; F7-Y26 AromaticContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.2Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.21Å; Y26-Q31 HydrophobicContact CE2-CB 4.31Å; Y26-Q31 HydrophobicContact CE2-CG 4.11Å
27V98.4Very high97.5Very high0 Ų037.4 Ų37.40%020%0.2CC..EExtended strand (participates in β ladder)trans-110.1119.7159.1173.30000106.1S3 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 WeakPolarHBondContact O-CA 3.39Å; V27-D29 PolarHBondContact O-N 2.85Å; V27-T30 PolarHBondContact N-O 3.35Å; V27-T30 PolarHBondContact O-N 3.18Å; V27-F32 HydrophobicContact CG2-CD1 3.9Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; V27-F32 HydrophobicContact CG2-CG 4.48Å; V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CG 4.49Å; V27-L178 HydrophobicContact CB-CD1 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å
28D96.6Very high97.8Very high38 Ų3838 Ų3820%0.20319%0.189CC..THydrogen-bonded Turntrans47.8-123.4-163.6-57.7-37.8000110H2 S3H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.28Å; H2-D28 IonicContact CE1-OD2 3.38Å; H2-D28 IonicContact CG-OD2 3.59Å; H2-D28 IonicContact ND1-OD1 3.73Å; H2-D28 IonicContact ND1-OD2 2.98Å; H2-D28 PolarHBondContact ND1-OD2 3.21Å; S3-D28 PolarHBondContact N-OD1 2.77Å; S3-D28 PolarHBondContact O-N 3.19Å; S3-D28 PolarHBondContact OG-OD1 3.26Å
29D95.3Very high98Very high159 Ų15936.2 Ų36.285%0.8519%0.188SC*.THydrogen-bonded Turntrans-94.26.7179.2-60.1-53.9000113.4V27V27-D29 PolarHBondContact O-N 2.85Å
30T97.3Very high98Very high58 Ų5840.8 Ų40.836%0.35623%0.228SC..EExtended strand (participates in β ladder)trans-100.9115.9-176.5-58.60000111.5Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.2Å; V27-T30 PolarHBondContact N-O 3.35Å; V27-T30 PolarHBondContact O-N 3.18Å; T30-F32 PolarHBondContact O-N 3.02Å; T30-A48 HydrophobicContact CG2-CB 4.35Å; T30-L178 HydrophobicContact CG2-CD2 4.28Å
31Q98.3Very high97.9Very high53 Ų5341 Ų4125%0.24824%0.241CC..EExtended strand (participates in β ladder)trans-67.2124.8172.2-168-178.9-1.300110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.45Å; G25-Q31 WeakPolarHBondContact O-CG 3.23Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.21Å; Y26-Q31 HydrophobicContact CE2-CB 4.31Å; Y26-Q31 HydrophobicContact CE2-CG 4.11Å; Q31-V33 PolarHBondContact NE2-O 3.12Å; Q31-R47 HydrophobicContact CB-CB 4.48Å; Q31-R47 HydrophobicContact CG-CB 4.09Å; Q31-R47 HydrophobicContact CG-CG 4.29Å; Q31-R47 CarbonylContact O-C 3.46Å; Q31-R47 WeakPolarHBondContact O-CB 3.28Å
32F98.4Very high97.8Very high0 Ų042.8 Ų42.80%025%0.253CS..EExtended strand (participates in β ladder)trans-116.5-22.8-178.277.9-81.5000114.1M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.43Å; Y6-F32 HydrophobicContact CE1-CE1 4.41Å; Y6-F32 AromaticContact CE1-CZ 3.9Å; Y6-F32 HydrophobicContact CE1-CZ 3.9Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.24Å; G25-F32 PolarHBondContact O-N 3.07Å; V27-F32 HydrophobicContact CG2-CD1 3.9Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; V27-F32 HydrophobicContact CG2-CG 4.48Å; T30-F32 PolarHBondContact O-N 3.02Å; F32-P46 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 2.91Å; F32-A48 HydrophobicContact CB-CB 4.3Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4Å; F32-W50 HydrophobicContact CD1-CH2 4.18Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; F32-I51 HydrophobicContact CD2-CB 4.31Å; F32-I51 HydrophobicContact CD2-CD1 3.84Å; F32-I51 HydrophobicContact CD2-CG1 3.88Å; F32-I51 HydrophobicContact CE2-CD1 4.13Å; F32-I51 HydrophobicContact CE2-CG1 4.48Å; F32-I51 VanDerWaalsContact O-CG2 3.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; F32-Y170 AromaticContact CE2-CD2 3.98Å; F32-Y170 HydrophobicContact CE2-CD2 3.98Å; F32-Y170 AromaticContact CE2-CE2 3.55Å; F32-Y170 HydrophobicContact CE2-CE2 3.55Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.02Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å
33V98.7Very high97.8Very high1 Ų149.5 Ų49.51%0.00628%0.277CS..EExtended strand (participates in β ladder)trans-139.5154.6176.8-72.90000113.1Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.03Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; G25-V33 PolarHBondContact N-O 3.28Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.42Å; Q31-V33 PolarHBondContact NE2-O 3.12Å; V33-M44 HydrophobicContact CB-CG 4.18Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.23Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; V33-A45 WeakPolarHBondContact CA-O 3.44Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.96Å
34R98.8Very high97.8Very high65 Ų6549.9 Ų49.925%0.24528%0.278CS..EExtended strand (participates in β ladder)trans-148.5138.5172.5-178.5173.917589.95.6112A23 V24 D36 A45 R47A23-R34 CarbonylContact O-C 3.56Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.3Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.08Å; R34-D36 IonicContact CZ-OD2 2.75Å; R34-D36 IonicContact NH2-OD2 3.7Å; R34-D36 PolarHBondContact NH2-OD2 3.35Å; R34-A45 PolarHBondContact N-O 2.72Å; R34-A45 PolarHBondContact O-N 3.26Å; R34-R47 HydrophobicContact CB-CG 3.86Å
35F98.9Very high97.7Very high3 Ų349.9 Ų49.91%0.01328%0.28CS..EExtended strand (participates in β ladder)trans-122.6145.4164.1177.2-87.2000110.1F21 I22 A23 P42 M44 S66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; I22-F35 WeakPolarHBondContact CA-O 3.33Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 2.86Å; A23-F35 VanDerWaalsContact N-O 3.08Å; A23-F35 PolarHBondContact O-N 2.86Å; F35-P42 HydrophobicContact CE2-CB 3.76Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; F35-M44 HydrophobicContact CB-CE 4.18Å; F35-M44 HydrophobicContact CB-SD 3.96Å; F35-S66 VanDerWaalsContact CD2-CB 3.43Å; F35-S66 VanDerWaalsContact CG-CB 3.48Å; F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.3Å
36D98.7Very high97.7Very high23 Ų2351.8 Ų51.812%0.12329%0.293CS..EExtended strand (participates in β ladder)trans-140.7118.9175.3-157.9-36.2000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.51Å; R20-D36 IonicContact CZ-OD2 2.72Å; R20-D36 IonicContact NE-OD1 3.41Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 3.77Å; R20-D36 IonicContact NH2-OD1 3.98Å; R20-D36 PolarHBondContact NH2-OD1 3.41Å; R20-D36 IonicContact NH2-OD2 3.66Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R34-D36 IonicContact CZ-OD2 2.75Å; R34-D36 IonicContact NH2-OD2 3.7Å; R34-D36 PolarHBondContact NH2-OD2 3.35Å; D36-D38 PolarHBondContact O-N 3.1Å; D36-D38 PolarHBondContact OD1-N 3.23Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.38Å; D36-A39 PolarHBondContact O-N 2.8Å
37S98.2Very high97.7Very high25 Ų2554.7 Ų54.718%0.17530%0.303CS..THydrogen-bonded Turntrans-66.2-20.3-177.568.80000113.4F21F21-S37 PolarHBondContact N-OG 3.34Å; F21-S37 PolarHBondContact O-N 3.29Å; F21-S37 PolarHBondContact O-OG 2.93Å
38D96.9Very high97.6Very high72 Ų7254.9 Ų54.939%0.38531%0.305SS..THydrogen-bonded Turntrans-89-3.6-180-774.4000113.1R13 R20 D36R13-D38 IonicContact CZ-OD1 2.76Å; R13-D38 IonicContact CZ-OD2 3.45Å; R13-D38 VanDerWaalsContact NH1-CG 3.33Å; R13-D38 IonicContact NH1-OD1 2.8Å; R13-D38 PolarHBondContact NH1-OD1 2.9Å; R13-D38 IonicContact NH1-OD2 3.25Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD1 3.69Å; R13-D38 PolarHBondContact NH2-OD1 2.78Å; R13-D38 IonicContact NH2-OD2 2.76Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.48Å; R20-D38 IonicContact NE-OD2 3.96Å; D36-D38 PolarHBondContact O-N 3.1Å; D36-D38 PolarHBondContact OD1-N 3.23Å
39A96.9Very high97.6Very high44 Ų4458.2 Ų58.236%0.36433%0.329SS..SBendtrans-62.7147.9175.400000110.6D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.38Å; D36-A39 PolarHBondContact O-N 2.8Å; A39-S41 PolarHBondContact O-N 2.9Å; A39-S41 VanDerWaalsContact O-N 3.14Å; A39-P42 WeakPolarHBondContact O-CD 3.32Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.39Å
40A95.9Very high97.6Very high117 Ų11751.4 Ų51.497%0.96729%0.291SS*.SBendtrans-58.4-29.6177.900000113.1
41S95.8Very high97.6Very high84 Ų8448.7 Ų48.759%0.58727%0.274SS*.SBendtrans-133.289.1170.6-175.90000108.7A39 R43A39-S41 PolarHBondContact O-N 2.9Å; A39-S41 VanDerWaalsContact O-N 3.14Å; S41-R43 PolarHBondContact O-N 3.1Å; S41-R43 VanDerWaalsContact O-N 3.14Å
42P97.2Very high97.5Very high39 Ų3952.1 Ų52.125%0.25329%0.29SS..  trans-65.4112.3-176.9-22.234000111.6F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.76Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; A39-P42 WeakPolarHBondContact O-CD 3.32Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.39Å; P42-K67 VanDerWaalsContact O-CE 3.32Å; P42-K67 WeakPolarHBondContact O-CE 3.18Å
43R98.2Very high97.3Very high167 Ų16757.9 Ų57.963%0.6332%0.318SS*.  trans-147.1155175.261179.5165.1169.5-1.8110.7S41 A45 T63S41-R43 PolarHBondContact O-N 3.1Å; S41-R43 VanDerWaalsContact O-N 3.14Å; R43-A45 PolarHBondContact O-N 3.42Å; R43-T63 HydrophobicContact CB-CG2 4.04Å
44M98.5Very high97.2Very high8 Ų858.3 Ų58.34%0.03932%0.319CS..  trans-66.1129.7169.9-170.662.48300108V33 F35 W59 E62 T63 S66V33-M44 HydrophobicContact CB-CG 4.18Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.23Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; F35-M44 HydrophobicContact CB-CE 4.18Å; F35-M44 HydrophobicContact CB-SD 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.3Å; M44-W59 HydrophobicContact CG-CE3 4.2Å; M44-W59 HydrophobicContact CG-CZ3 4Å; M44-E62 HydrophobicContact CB-CB 3.95Å; M44-E62 HydrophobicContact CE-CB 4.35Å; M44-E62 HydrophobicContact CG-CB 3.93Å; M44-T63 PolarHBondContact N-OG1 2.84Å; M44-S66 WeakPolarHBondContact CE-OG 3.41Å
45A98.1Very high97.1Very high20 Ų2056.5 Ų56.517%0.16532%0.321CS..EExtended strand (participates in β ladder)trans-124.6142.3-175.800000111.1V33 R34 R43V33-A45 WeakPolarHBondContact CA-O 3.44Å; R34-A45 PolarHBondContact N-O 2.72Å; R34-A45 PolarHBondContact O-N 3.26Å; R43-A45 PolarHBondContact O-N 3.42Å
46P98.2Very high97.1Very high41 Ų4160.6 Ų60.627%0.26635%0.348SS..EExtended strand (participates in β ladder)trans-65.9149175.328.3-35.1000111.4F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.57Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 3.92Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å
47R98.1Very high97Very high131 Ų13166.6 Ų66.649%0.49438%0.376SS..SBendtrans-129.6-1.5174.4-63.9-66.4174.4-111.95.8113.4Q31 F32 R34Q31-R47 HydrophobicContact CB-CB 4.48Å; Q31-R47 HydrophobicContact CG-CB 4.09Å; Q31-R47 HydrophobicContact CG-CG 4.29Å; Q31-R47 CarbonylContact O-C 3.46Å; Q31-R47 WeakPolarHBondContact O-CB 3.28Å; F32-R47 PolarHBondContact O-N 2.91Å; R34-R47 HydrophobicContact CB-CG 3.86Å
48A96.6Very high97Very high5 Ų566 Ų664%0.04137%0.37CS..SBendtrans-137.4145.3171.200000110.1T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.35Å; F32-A48 HydrophobicContact CB-CB 4.3Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.33Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 3.48Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 2.94Å
49P96.2Very high97.1Very high107 Ų10764.6 Ų64.670%0.69536%0.359SS*.G310 helixtrans-59.3-36.6-176.7-26.435000113.8I51 E52P49-I51 PolarHBondContact O-N 3.19Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.26Å
50W95.6Very high97.1Very high17 Ų1767.9 Ų67.96%0.06437%0.37CS..G310 helixtrans-68.6-16.6-176.155-106.7000114.3V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.47Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4Å; F32-W50 HydrophobicContact CD1-CH2 4.18Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.33Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 3.48Å; W50-Q53 WeakPolarHBondContact O-CG 3.24Å; W50-Y170 HydrophobicContact CH2-CG 4.42Å; W50-Y170 HydrophobicContact CZ3-CD1 4.16Å; W50-Y170 AromaticContact CZ3-CG 3.92Å; W50-Y170 HydrophobicContact CZ3-CG 3.92Å; W50-N173 HydrophobicContact CE3-CB 4.28Å; W50-T177 VanDerWaalsContact CD1-OG1 3.31Å; W50-L178 HydrophobicContact CD2-CD1 4.48Å; W50-L178 HydrophobicContact CH2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.33Å
51I97.4Very high97.3Very high0 Ų069.1 Ų69.10%035%0.35CS..G310 helixtrans-85.7-18.1173.9-165.370.8000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.31Å; F32-I51 HydrophobicContact CD2-CD1 3.84Å; F32-I51 HydrophobicContact CD2-CG1 3.88Å; F32-I51 HydrophobicContact CE2-CD1 4.13Å; F32-I51 HydrophobicContact CE2-CG1 4.48Å; F32-I51 VanDerWaalsContact O-CG2 3.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 2.94Å; P49-I51 PolarHBondContact O-N 3.19Å; I51-Q53 PolarHBondContact O-N 2.94Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.58Å; I51-E54 HydrophobicContact CG1-CG 4.08Å; I51-E54 VanDerWaalsContact O-CB 3.3Å; I51-E54 WeakPolarHBondContact O-CB 3.49Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 3.01Å; I51-Y58 HydrophobicContact CD1-CE1 4.37Å; I51-Y58 HydrophobicContact CG1-CE1 4.38Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.43Å; I51-W59 WeakPolarHBondContact O-CZ2 3.31Å; I51-Y170 HydrophobicContact CD1-CD1 3.67Å; I51-Y170 HydrophobicContact CD1-CE1 3.46Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.46Å; I51-Y170 HydrophobicContact CD1-CG 4.49Å
52E95.9Very high97.4Very high125 Ų12566.1 Ų66.158%0.58433%0.327SS*.THydrogen-bonded Turntrans-65.1-19.1-177.6-61.7-175.9-176.700113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 3.92Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.26Å; E52-E54 PolarHBondContact O-N 3.45Å
53Q94.8Very high97.4Very high122 Ų12264.9 Ų64.957%0.5732%0.319SS*.THydrogen-bonded Turntrans-71.7-11.3174.272.9-169.743.400114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.24Å; I51-Q53 PolarHBondContact O-N 2.94Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 VanDerWaalsContact NE2-CB 3.28Å; Q53-N173 PolarHBondContact NE2-OD1 3.35Å
54E96.9Very high97.5Very high9 Ų962.2 Ų62.24%0.04231%0.313CS..SBendtrans-62.5137.6172.5-72.1-62.7146.500111.4I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.58Å; I51-E54 HydrophobicContact CG1-CG 4.08Å; I51-E54 VanDerWaalsContact O-CB 3.3Å; I51-E54 WeakPolarHBondContact O-CB 3.49Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 3.01Å; E52-E54 PolarHBondContact O-N 3.45Å; E54-Y58 HydrophobicContact CB-CD1 3.46Å; E54-Y58 VanDerWaalsContact CB-CD1 3.46Å; E54-Y58 HydrophobicContact CB-CE1 4.03Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 3.79Å; E54-Y58 HydrophobicContact CG-CD2 4.4Å; E54-Y58 HydrophobicContact CG-CE1 3.95Å; E54-Y58 HydrophobicContact CG-CG 4.02Å; E54-W59 HydrophobicContact CB-CZ2 4.24Å; E54-W59 PolarHBondContact O-NE1 3.23Å; E54-R169 VanDerWaalsContact CD-CZ 3.42Å; E54-R169 IonicContact OE1-CZ 3.81Å; E54-R169 IonicContact OE1-NE 2.76Å; E54-R169 PolarHBondContact OE1-NE 2.88Å; E54-R169 IonicContact OE1-NH1 2.8Å; E54-R169 IonicContact OE1-NH2 3.67Å; E54-R169 PolarHBondContact OE1-NH2 3.08Å; E54-R169 IonicContact OE2-CZ 3.72Å; E54-R169 IonicContact OE2-NE 3.44Å; E54-R169 IonicContact OE2-NH1 3.74Å; E54-R169 PolarHBondContact OE2-NH1 3.03Å; E54-R169 IonicContact OE2-NH2 3.55Å; E54-R169 PolarHBondContact OE2-NH2 2.83Å; E54-N173 PolarHBondContact OE1-ND2 3.05Å
55G96.8Very high97.4Very high28 Ų2865 Ų6529%0.28933%0.328SS..  trans-71.2167.2-177.600000113.8E57 Y58 W59G55-E57 VanDerWaalsContact C-N 3.26Å; G55-E57 PolarHBondContact O-N 2.95Å; G55-Y58 WeakPolarHBondContact O-CB 3.19Å; G55-Y58 PolarHBondContact O-N 2.86Å; G55-Y58 VanDerWaalsContact O-N 3.13Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.98Å
56P97.4Very high97.4Very high89 Ų8964 Ų6458%0.57832%0.32SS*.Hα-helixtrans-58.1-35.2179.824.3-33.6000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 3Å; P56-W59 PolarHBondContact O-N 3.31Å; P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 3.2Å
57E97.9Very high97.4Very high149 Ų14966.6 Ų66.670%0.69633%0.326SS*.Hα-helixtrans-63.2-33.3179.4-58.893.1172.300112.6G55 R61G55-E57 VanDerWaalsContact C-N 3.26Å; G55-E57 PolarHBondContact O-N 2.95Å; E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.23Å; E57-R61 PolarHBondContact O-N 3.43Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.6Very high97.5Very high13 Ų1363.8 Ų63.85%0.05132%0.324CS..Hα-helixtrans-63.8-52.8174.2170.2-93.9000110.3I51 E54 G55 P56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.37Å; I51-Y58 HydrophobicContact CG1-CE1 4.38Å; E54-Y58 HydrophobicContact CB-CD1 3.46Å; E54-Y58 VanDerWaalsContact CB-CD1 3.46Å; E54-Y58 HydrophobicContact CB-CE1 4.03Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 3.79Å; E54-Y58 HydrophobicContact CG-CD2 4.4Å; E54-Y58 HydrophobicContact CG-CE1 3.95Å; E54-Y58 HydrophobicContact CG-CG 4.02Å; G55-Y58 WeakPolarHBondContact O-CB 3.19Å; G55-Y58 PolarHBondContact O-N 2.86Å; G55-Y58 VanDerWaalsContact O-N 3.13Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 3Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.85Å; Y58-R61 PolarHBondContact O-N 2.7Å; Y58-E62 HydrophobicContact CD1-CG 4.33Å; Y58-E62 HydrophobicContact CD2-CG 4.11Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.73Å; Y58-E62 HydrophobicContact CG-CG 4.4Å; Y58-E62 WeakPolarHBondContact O-CG 3.28Å; Y58-E62 PolarHBondContact O-N 2.87Å; Y58-Y170 HydrophobicContact CE2-CE1 4.43Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.38Å
59W98.4Very high97.5Very high41 Ų4165 Ų6516%0.15533%0.33CS..Hα-helixtrans-63.5-38.6-177-66.1112.9000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.11Å; V33-W59 HydrophobicContact CG1-CZ3 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.3Å; M44-W59 HydrophobicContact CG-CE3 4.2Å; M44-W59 HydrophobicContact CG-CZ3 4Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.43Å; I51-W59 WeakPolarHBondContact O-CZ2 3.31Å; E54-W59 HydrophobicContact CB-CZ2 4.24Å; E54-W59 PolarHBondContact O-NE1 3.23Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.98Å; P56-W59 PolarHBondContact O-N 3.31Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 3.14Å
60D98.4Very high97.6Very high114 Ų11460.7 Ų60.761%0.6130%0.302SS*.Hα-helixtrans-65.5-44.4176.1-75.4-18.2000111.1P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 3.2Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 2.85Å; D60-T63 PolarHBondContact O-N 2.6Å; D60-Q64 WeakPolarHBondContact O-CB 3.18Å; D60-Q64 PolarHBondContact O-N 3.13Å
61R98.1Very high97.7Very high142 Ų14263.8 Ų63.854%0.53632%0.317SS..Hα-helixtrans-62.8-50.8177.1-172.8-176.270.8-172.30.8112E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.23Å; E57-R61 PolarHBondContact O-N 3.43Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 2.7Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 3.14Å; R61-Q64 PolarHBondContact O-N 3.25Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.36Å; R61-I65 PolarHBondContact O-N 2.66Å
62E98.3Very high97.8Very high21 Ų2166.7 Ų66.710%0.09834%0.335CS..Hα-helixtrans-64.8-34.1-179.4-64.1-48.2132.200111.9M44 Y58 S66M44-E62 HydrophobicContact CB-CB 3.95Å; M44-E62 HydrophobicContact CE-CB 4.35Å; M44-E62 HydrophobicContact CG-CB 3.93Å; Y58-E62 HydrophobicContact CD1-CG 4.33Å; Y58-E62 HydrophobicContact CD2-CG 4.11Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.73Å; Y58-E62 HydrophobicContact CG-CG 4.4Å; Y58-E62 WeakPolarHBondContact O-CG 3.28Å; Y58-E62 PolarHBondContact O-N 2.87Å; E62-S66 WeakPolarHBondContact O-CB 3.32Å; E62-S66 PolarHBondContact O-N 2.95Å; E62-S66 PolarHBondContact O-OG 2.76Å
63T98.6Very high97.9Very high14 Ų1461.3 Ų61.39%0.08631%0.309CS..Hα-helixtrans-63.5-46171.9-66.60000111.3R43 M44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.04Å; M44-T63 PolarHBondContact N-OG1 2.84Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 3.02Å; W59-T63 PolarHBondContact O-OG1 3.14Å; D60-T63 PolarHBondContact O-N 2.6Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 3.14Å; T63-S66 PolarHBondContact O-N 3.23Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.26Å; T63-K67 PolarHBondContact O-N 2.82Å
64Q98.5Very high98Very high110 Ų11057.7 Ų57.751%0.51429%0.29SS..Hα-helixtrans-66.1-41.6-179.8-172.158.523.900111.8D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.18Å; D60-Q64 PolarHBondContact O-N 3.13Å; R61-Q64 PolarHBondContact O-N 3.25Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 2.8Å; Q64-K67 PolarHBondContact O-N 3.31Å; Q64-T68 PolarHBondContact O-N 3.1Å; Q64-T68 PolarHBondContact O-OG1 3.38Å
65I98Very high98Very high67 Ų6762.7 Ų62.734%0.34431%0.314SS..Hα-helixtrans-57-46.2173.1-70.3167.8000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.36Å; R61-I65 PolarHBondContact O-N 2.66Å; I65-K67 PolarHBondContact O-N 2.78Å; I65-T68 PolarHBondContact O-N 3.19Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.15Å; I65-N69 WeakPolarHBondContact O-CB 3.46Å; I65-N69 PolarHBondContact O-N 2.82Å; I65-N69 PolarHBondContact O-ND2 3.01Å
66S98.5Very high98.1Very high0 Ų063.2 Ų63.20%031%0.313CS..Hα-helixtrans-64.6-37.2179.1-60.20000113F35 M44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.43Å; F35-S66 VanDerWaalsContact CG-CB 3.48Å; M44-S66 WeakPolarHBondContact CE-OG 3.41Å; E62-S66 WeakPolarHBondContact O-CB 3.32Å; E62-S66 PolarHBondContact O-N 2.95Å; E62-S66 PolarHBondContact O-OG 2.76Å; T63-S66 PolarHBondContact O-N 3.23Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 2.8Å; S66-N69 PolarHBondContact O-N 2.83Å; S66-T70 PolarHBondContact O-N 3.02Å; S66-T70 PolarHBondContact O-OG1 3.08Å
67K98.1Very high98.1Very high94 Ų9459.4 Ų59.441%0.40929%0.287SS..Hα-helixtrans-66.8-42.7174.6-74.3176.6178.6176.30112F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.3Å; P42-K67 VanDerWaalsContact O-CE 3.32Å; P42-K67 WeakPolarHBondContact O-CE 3.18Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.26Å; T63-K67 PolarHBondContact O-N 2.82Å; Q64-K67 PolarHBondContact O-N 3.31Å; I65-K67 PolarHBondContact O-N 2.78Å; K67-T70 WeakPolarHBondContact O-CB 3.03Å; K67-T70 PolarHBondContact O-N 2.04Å; K67-Q71 PolarHBondContact O-N 3.2Å
68T98.4Very high98Very high73 Ų7358.9 Ų58.945%0.44828%0.279SS..Hα-helixtrans-60.8-47.9173.4-60.60000110.6Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.1Å; Q64-T68 PolarHBondContact O-OG1 3.38Å; I65-T68 PolarHBondContact O-N 3.19Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.49Å; T68-Q71 WeakPolarHBondContact O-CB 3.06Å; T68-Q71 PolarHBondContact O-N 2.97Å; T68-T72 PolarHBondContact O-N 3.39Å; T68-T72 PolarHBondContact O-OG1 2.71Å
69N98.2Very high98Very high29 Ų2962.2 Ų62.216%0.15530%0.298CS..Hα-helixtrans-60-34.7177-77.9-41.7000112.7Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 WeakPolarHBondContact CE2-ND2 3.34Å; F21-N69 HydrophobicContact CE1-CB 4.04Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.66Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.15Å; I65-N69 WeakPolarHBondContact O-CB 3.46Å; I65-N69 PolarHBondContact O-N 2.82Å; I65-N69 PolarHBondContact O-ND2 3.01Å; S66-N69 PolarHBondContact O-N 2.83Å; N69-Q71 PolarHBondContact O-N 3.07Å; N69-T72 PolarHBondContact O-N 2.98Å; N69-Y73 HydrophobicContact CB-CD2 4.37Å; N69-Y73 WeakPolarHBondContact O-CB 3.46Å; N69-Y73 VanDerWaalsContact O-CD2 3.22Å; N69-Y73 WeakPolarHBondContact O-CD2 3.42Å; N69-Y73 PolarHBondContact O-N 3.29Å
70T98.3Very high98Very high17 Ų1760.7 Ų60.710%0.10429%0.293CS..Hα-helixtrans-57.5-38.1174.1-59.20000111.8F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 4.01Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.37Å; S66-T70 PolarHBondContact O-N 3.02Å; S66-T70 PolarHBondContact O-OG1 3.08Å; K67-T70 WeakPolarHBondContact O-CB 3.03Å; K67-T70 PolarHBondContact O-N 2.04Å; T68-T70 VanDerWaalsContact C-N 3.26Å; T68-T70 PolarHBondContact O-N 3.49Å; T70-R74 WeakPolarHBondContact O-CB 3.01Å; T70-R74 PolarHBondContact O-N 2.85Å
71Q97.9Very high97.9Very high82 Ų8258.6 Ų58.638%0.38328%0.276SS..Hα-helixtrans-75.3-45.7176-58.2-52.9-47.500111.8K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.2Å; T68-Q71 WeakPolarHBondContact O-CB 3.06Å; T68-Q71 PolarHBondContact O-N 2.97Å; N69-Q71 PolarHBondContact O-N 3.07Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.81Å; Q71-R74 WeakPolarHBondContact O-CB 3.34Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-E75 PolarHBondContact O-N 2.96Å; Q71-E75 VanDerWaalsContact O-N 3.12Å
72T98Very high97.9Very high62 Ų6253.8 Ų53.838%0.3827%0.271SS..Hα-helixtrans-55.9-47.1177.6-56.30000111.4T68 N69 R74 E75 S76T68-T72 PolarHBondContact O-N 3.39Å; T68-T72 PolarHBondContact O-OG1 2.71Å; N69-T72 PolarHBondContact O-N 2.98Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.9Å; T72-E75 PolarHBondContact O-N 3.42Å; T72-S76 PolarHBondContact O-N 2.91Å; T72-S76 PolarHBondContact O-OG 2.87Å; T72-S76 VanDerWaalsContact O-OG 3.04Å
73Y98.1Very high97.9Very high11 Ų1155.6 Ų55.64%0.04328%0.277CS..Hα-helixtrans-69.5-30-179-85.5-106.7000113.1Y8 A10 F21 N69 Q71 E75 S76 L77 L94 R96Y8-Y73 AromaticContact CD2-CE2 3.91Å; Y8-Y73 HydrophobicContact CD2-CE2 3.91Å; Y8-Y73 AromaticContact CD2-CZ 3.92Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.46Å; A10-Y73 HydrophobicContact CB-CD1 3.58Å; A10-Y73 HydrophobicContact CB-CG 4.01Å; F21-Y73 HydrophobicContact CD2-CD1 4.36Å; F21-Y73 HydrophobicContact CD2-CD2 4.22Å; F21-Y73 AromaticContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CD2-CG 3.95Å; F21-Y73 HydrophobicContact CE2-CD1 4.14Å; F21-Y73 AromaticContact CE2-CD2 3.64Å; F21-Y73 HydrophobicContact CE2-CD2 3.64Å; F21-Y73 HydrophobicContact CE2-CE1 4.37Å; F21-Y73 AromaticContact CE2-CE2 3.9Å; F21-Y73 HydrophobicContact CE2-CE2 3.9Å; F21-Y73 AromaticContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CE2-CG 3.76Å; F21-Y73 HydrophobicContact CZ-CD2 4.49Å; N69-Y73 HydrophobicContact CB-CD2 4.37Å; N69-Y73 WeakPolarHBondContact O-CB 3.46Å; N69-Y73 VanDerWaalsContact O-CD2 3.22Å; N69-Y73 WeakPolarHBondContact O-CD2 3.42Å; N69-Y73 PolarHBondContact O-N 3.29Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.81Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; Y73-S76 PolarHBondContact O-N 2.93Å; Y73-L77 WeakPolarHBondContact O-CB 3.4Å; Y73-L77 VanDerWaalsContact O-CG 3.31Å; Y73-L77 WeakPolarHBondContact O-CG 3.44Å; Y73-L77 PolarHBondContact O-N 3.41Å; Y73-L94 HydrophobicContact CD1-CB 4.47Å; Y73-L94 HydrophobicContact CD1-CD2 3.65Å; Y73-L94 HydrophobicContact CD1-CG 3.94Å; Y73-L94 HydrophobicContact CE1-CD2 3.93Å; Y73-L94 HydrophobicContact CE1-CG 3.94Å; Y73-L94 HydrophobicContact CG-CD2 4.5Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 WeakPolarHBondContact OH-CB 3.13Å; Y73-R96 WeakPolarHBondContact OH-CD 3.44Å
74R97.6Very high97.8Very high47 Ų4758.1 Ų58.118%0.17729%0.286CS..Hα-helixtrans-61.6-44.5171.4175.9-164.4-54.7-167.6-11.5110.9E18 P19 T70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 2.7Å; E18-R74 IonicContact OE1-NH1 3.39Å; E18-R74 PolarHBondContact OE1-NH1 2.83Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 2.91Å; E18-R74 IonicContact OE2-NE 3.64Å; E18-R74 PolarHBondContact OE2-NE 2.75Å; E18-R74 IonicContact OE2-NH1 3.1Å; E18-R74 IonicContact OE2-NH2 3.6Å; P19-R74 HydrophobicContact CG-CB 4.31Å; P19-R74 HydrophobicContact CG-CG 4.13Å; T70-R74 WeakPolarHBondContact O-CB 3.01Å; T70-R74 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.34Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.9Å; R74-R78 WeakPolarHBondContact O-CG 3.27Å; R74-R78 PolarHBondContact O-N 2.76Å
75E97.4Very high97.8Very high114 Ų11460.1 Ų60.153%0.53330%0.3SS..Hα-helixtrans-68-42.8175.7-67.2178.2-179.400111.7Q71 T72 Y73 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.96Å; Q71-E75 VanDerWaalsContact O-N 3.12Å; T72-E75 PolarHBondContact O-N 3.42Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.65Å; E75-R78 WeakPolarHBondContact O-CB 3.1Å; E75-R78 PolarHBondContact O-N 3.25Å; E75-R78 VanDerWaalsContact O-N 3.1Å; E75-N79 PolarHBondContact O-N 3.5Å; E75-N79 PolarHBondContact O-ND2 2.78Å
76S97.9Very high97.7Very high38 Ų3859.5 Ų59.527%0.26630%0.295SS..Hα-helixtrans-57.8-44.2175.4-59.20000112.1T72 Y73 R78 N79 L80 L94T72-S76 PolarHBondContact O-N 2.91Å; T72-S76 PolarHBondContact O-OG 2.87Å; T72-S76 VanDerWaalsContact O-OG 3.04Å; Y73-S76 PolarHBondContact O-N 2.93Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.8Å; S76-N79 PolarHBondContact O-N 2.87Å; S76-L80 WeakPolarHBondContact O-CB 3.45Å; S76-L80 VanDerWaalsContact O-CG 3.27Å; S76-L80 WeakPolarHBondContact O-CG 3.39Å; S76-L80 PolarHBondContact O-N 2.85Å; S76-L94 VanDerWaalsContact CB-CD2 3.49Å
77L98.2Very high97.6Very high9 Ų963.1 Ų63.15%0.04732%0.321CS..Hα-helixtrans-60.3-38.8175.4-78.4169.1000112.3A10 P19 Y73 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.77Å; A10-L77 HydrophobicContact CB-CG 4.4Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.88Å; Y73-L77 WeakPolarHBondContact O-CB 3.4Å; Y73-L77 VanDerWaalsContact O-CG 3.31Å; Y73-L77 WeakPolarHBondContact O-CG 3.44Å; Y73-L77 PolarHBondContact O-N 3.41Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.65Å; L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 3.39Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.24Å; L77-Y117 HydrophobicContact CD2-CE2 4.09Å
78R96.3Very high97.2Very high138 Ų13865.6 Ų65.652%0.52133%0.334SS..Hα-helixtrans-66.8-43.4175.6-69173.9-175.71691.8111.6R74 E75 S76 G82R74-R78 WeakPolarHBondContact O-CG 3.27Å; R74-R78 PolarHBondContact O-N 2.76Å; E75-R78 WeakPolarHBondContact O-CB 3.1Å; E75-R78 PolarHBondContact O-N 3.25Å; E75-R78 VanDerWaalsContact O-N 3.1Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.8Å; R78-G82 PolarHBondContact O-N 2.89Å
79N97.3Very high96.9Very high84 Ų8466.3 Ų66.345%0.44935%0.347SS..Hα-helixtrans-64-47.6178.4-71.9-26.1000111.8E75 S76 G82 Y83E75-N79 PolarHBondContact O-N 3.5Å; E75-N79 PolarHBondContact O-ND2 2.78Å; S76-N79 PolarHBondContact O-N 2.87Å; N79-G82 CarbonylContact O-C 3.53Å; N79-G82 WeakPolarHBondContact O-CA 3.23Å; N79-G82 PolarHBondContact O-N 2.86Å; N79-G82 VanDerWaalsContact O-N 3.1Å; N79-Y83 WeakPolarHBondContact O-CD1 3.43Å; N79-Y83 PolarHBondContact O-N 3.38Å
80L98Very high96.6Very high8 Ų865.9 Ų65.94%0.04235%0.349CS..Hα-helixtrans-60.4-47.2179-71.3168.6000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.45Å; S76-L80 VanDerWaalsContact O-CG 3.27Å; S76-L80 WeakPolarHBondContact O-CG 3.39Å; S76-L80 PolarHBondContact O-N 2.85Å; L80-G82 PolarHBondContact O-N 2.83Å; L80-Y83 PolarHBondContact O-N 3.45Å; L80-Y84 HydrophobicContact CD2-CE2 4.33Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 2.96Å; L80-L94 HydrophobicContact CD1-CB 4.37Å; L80-L94 HydrophobicContact CD1-CD1 3.71Å; L80-L94 HydrophobicContact CD1-CD2 3.84Å; L80-L94 HydrophobicContact CD1-CG 4.18Å; L80-Y117 HydrophobicContact CB-CD1 4.36Å; L80-Y117 HydrophobicContact CB-CD2 4.25Å; L80-Y117 HydrophobicContact CB-CE1 3.97Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.02Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.4Å; L80-Y122 HydrophobicContact CD2-CD2 4.15Å; L80-Y122 HydrophobicContact CD2-CE1 3.78Å; L80-Y122 HydrophobicContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.46Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.25Å
81R97.1Very high96.5Very high70 Ų7069 Ų6926%0.26437%0.372SS..Hα-helixtrans-52.8-41.8174-174.3-178.667.696.8-17.2111.9L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 3.39Å; L77-R81 VanDerWaalsContact O-N 3.12Å; R81-N85 PolarHBondContact O-N 3.22Å; R81-N85 VanDerWaalsContact O-N 3.14Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact NH1-O 3.08Å; R81-Q86 PolarHBondContact O-N 2.74Å; R81-E88 VanDerWaalsContact CZ-CG 3.44Å; R81-E88 IonicContact CZ-OE1 3.71Å; R81-E88 IonicContact NH1-OE1 3.71Å; R81-E88 IonicContact NH2-OE1 2.92Å; R81-E88 PolarHBondContact NH2-OE1 3.42Å
82G97.2Very high96.5Very high41 Ų4165.7 Ų65.742%0.42336%0.356SS..Hα-helixtrans-65.7-45.9174.900000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.89Å; N79-G82 CarbonylContact O-C 3.53Å; N79-G82 WeakPolarHBondContact O-CA 3.23Å; N79-G82 PolarHBondContact O-N 2.86Å; N79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 2.83Å; G82-Y84 PolarHBondContact O-N 2.91Å; G82-N85 PolarHBondContact O-N 3.39Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 3.02Å
83Y97.9Very high96.5Very high59 Ų5964.6 Ų64.623%0.23135%0.35CS..Hα-helixtrans-61.3-34.4179.4-63.7-10000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.43Å; N79-Y83 PolarHBondContact O-N 3.38Å; L80-Y83 PolarHBondContact O-N 3.45Å; Y83-I141 HydrophobicContact CD1-CD1 4.2Å; Y83-I141 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.27Å; Y83-I141 HydrophobicContact CE2-CG2 3.97Å; Y83-I141 HydrophobicContact CG-CD1 4.1Å; Y83-K145 PolarHBondContact OH-NZ 3.43Å
84Y97.9Very high96.6Very high68 Ų6864.5 Ų64.527%0.26735%0.35SS..THydrogen-bonded Turntrans-92.13.6177.5-70.4-76.2000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.33Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 2.96Å; G82-Y84 PolarHBondContact O-N 2.91Å; Y84-Q86 PolarHBondContact O-N 3.19Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.55Å; Y84-Y117 HydrophobicContact CD2-CE1 3.55Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.3Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.32Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.49Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 3.43Å; Y84-D136 VanDerWaalsContact OH-OD1 3.12Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; Y84-A138 HydrophobicContact CD1-CB 4.09Å; Y84-A138 HydrophobicContact CD2-CB 4.29Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.79Å; Y84-A138 HydrophobicContact CG-CB 4.42Å; Y84-A138 VanDerWaalsContact CZ-CB 3.42Å
85N96.9Very high96.6Very high151 Ų15166 Ų6681%0.80736%0.359SS*.THydrogen-bonded Turntrans51.339.8-176.8-61.7-51.4000113.6R81 G82R81-N85 PolarHBondContact O-N 3.22Å; R81-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-N 3.39Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 3.02Å
86Q97Very high96.7Very high54 Ų5462.1 Ų62.125%0.25234%0.34SS..  trans-88148.8-176-71166.9-31.600112.3R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact NH1-O 3.08Å; R81-Q86 PolarHBondContact O-N 2.74Å; Y84-Q86 PolarHBondContact O-N 3.19Å; Q86-H92 PolarHBondContact NE2-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-CE1 2.76Å; Q86-H92 PolarHBondContact OE1-ND1 3.29Å; Q86-Y117 PolarHBondContact OE1-OH 3.41Å
87S95Very high96.7Very high77 Ų7761.8 Ų61.854%0.53833%0.334SS..  trans-67.9155.4-178.578.10000113.3A89 G90S87-A89 PolarHBondContact O-N 3.05Å; S87-G90 PolarHBondContact O-N 2.94Å
88E90.8Very high96.7Very high146 Ų14662.1 Ų62.168%0.68234%0.335SS*.THydrogen-bonded Turntrans-67.6-23175.7-72.7-166.8164.500114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.32Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; R81-E88 VanDerWaalsContact CZ-CG 3.44Å; R81-E88 IonicContact CZ-OE1 3.71Å; R81-E88 IonicContact NH1-OE1 3.71Å; R81-E88 IonicContact NH2-OE1 2.92Å; R81-E88 PolarHBondContact NH2-OE1 3.42Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 2.83Å
89A91.7Very high96.8Very high87 Ų8755.5 Ų55.572%0.71931%0.31SS*.THydrogen-bonded Turntrans-77.9-11.4179.100000112.9S87S87-A89 PolarHBondContact O-N 3.05Å
90G92.2Very high96.9Very high20 Ų2051.5 Ų51.521%0.20629%0.288CS..  trans-75.2131.8-179.400000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.16Å; S87-G90 PolarHBondContact O-N 2.94Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 2.83Å; G90-H92 PolarHBondContact O-CD2 2.81Å
91S95.7Very high96.9Very high82 Ų8252.4 Ų52.457%0.57329%0.293SS*.  trans-87.9131.9166.7-175.90000108.9S12S12-S91 PolarHBondContact O-OG 2.8Å
92H98.2Very high97Very high13 Ų1349.2 Ų49.26%0.0628%0.281CS..  trans-132.8148.5-171.9-63-71.4000110.5M11 S12 L77 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.49Å; S12-H92 PolarHBondContact N-O 2.81Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 2.82Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; Q86-H92 PolarHBondContact NE2-CE1 2.93Å; Q86-H92 PolarHBondContact OE1-CE1 2.76Å; Q86-H92 PolarHBondContact OE1-ND1 3.29Å; G90-H92 PolarHBondContact O-CD2 2.81Å; H92-Y117 HydrophobicContact CB-CE2 3.79Å; H92-Y117 WeakPolarHBondContact CB-OH 3.44Å; H92-Y117 AromaticContact CG-CZ 3.98Å; H92-Y117 AromaticContact ND1-CZ 3.95Å; H92-Y117 PolarHBondContact ND1-OH 2.84Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.83Å; H92-D118 IonicContact CG-OD1 3.1Å; H92-D118 IonicContact CG-OD2 3.97Å; H92-D118 IonicContact ND1-OD1 3.35Å; H92-D118 IonicContact ND1-OD2 3.6Å; H92-D118 PolarHBondContact ND1-OD2 2.96Å
93T98.6Very high96.9Very high39 Ų3947.6 Ų47.624%0.23927%0.265CS..EExtended strand (participates in β ladder)trans-123.5125.9-179-570000110.3T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4Å; A10-T93 CarbonylContact O-C 3.55Å; A10-T93 WeakPolarHBondContact O-CA 3.07Å; M11-T93 HydrophobicContact CG-CG2 4.06Å; T93-Q95 HydrophobicContact CG2-CG 3.9Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.47Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; T93-D118 PolarHBondContact N-OD1 3.24Å; T93-D118 PolarHBondContact O-N 3.44Å
94L98.8Very high96.7Very high10 Ų1051.1 Ų51.15%0.05230%0.295CS..EExtended strand (participates in β ladder)trans-110.5124.9170.1174.260.1000108.5T9 A10 Y73 S76 L77 L80 A116 Y117T9-L94 WeakPolarHBondContact CA-O 3.5Å; A10-L94 PolarHBondContact N-O 3.32Å; A10-L94 PolarHBondContact O-N 2.85Å; Y73-L94 HydrophobicContact CD1-CB 4.47Å; Y73-L94 HydrophobicContact CD1-CD2 3.65Å; Y73-L94 HydrophobicContact CD1-CG 3.94Å; Y73-L94 HydrophobicContact CE1-CD2 3.93Å; Y73-L94 HydrophobicContact CE1-CG 3.94Å; Y73-L94 HydrophobicContact CG-CD2 4.5Å; S76-L94 VanDerWaalsContact CB-CD2 3.49Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.24Å; L80-L94 HydrophobicContact CD1-CB 4.37Å; L80-L94 HydrophobicContact CD1-CD1 3.71Å; L80-L94 HydrophobicContact CD1-CD2 3.84Å; L80-L94 HydrophobicContact CD1-CG 4.18Å; L94-A116 WeakPolarHBondContact CD1-O 3.07Å; L94-Y117 HydrophobicContact CB-CD2 4.35Å
95Q98.8Very high96.5Very high78 Ų7852.2 Ų52.236%0.36431%0.306SS..EExtended strand (participates in β ladder)trans-119.9147.9177.8-65.7174.5-73.700110.1Y8 T9 T93 S115 A116Y8-Q95 CarbonylContact O-C 3.56Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.25Å; T9-Q95 HydrophobicContact CG2-CG 4.01Å; T93-Q95 HydrophobicContact CG2-CG 3.9Å; Q95-S115 CarbonylContact O-C 3.58Å; Q95-S115 WeakPolarHBondContact O-CA 3.27Å; Q95-A116 HydrophobicContact CB-CB 4.47Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 3.31Å
96R98.6Very high96.3Very high33 Ų3345.8 Ų45.813%0.12528%0.275CS..EExtended strand (participates in β ladder)trans-137.9136.5170.5-171.8-177.2-169.6173.514.1110.1F7 Y8 Y73 Y98 D113 Q114F7-R96 CarbonylContact C-O 3.6Å; F7-R96 WeakPolarHBondContact CA-O 3.46Å; Y8-R96 PolarHBondContact N-O 2.82Å; Y8-R96 PolarHBondContact O-N 3.24Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 WeakPolarHBondContact OH-CB 3.13Å; Y73-R96 WeakPolarHBondContact OH-CD 3.44Å; R96-Y98 HydrophobicContact CG-CD1 4.38Å; R96-D113 IonicContact CZ-OD1 2.75Å; R96-D113 IonicContact CZ-OD2 2.64Å; R96-D113 IonicContact NE-OD1 3.61Å; R96-D113 PolarHBondContact NE-OD1 3.27Å; R96-D113 IonicContact NE-OD2 3.6Å; R96-D113 IonicContact NH2-OD1 3.55Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; R96-D113 VanDerWaalsContact NH2-OD1 3.1Å; R96-D113 IonicContact NH2-OD2 3.8Å; R96-D113 PolarHBondContact NH2-OD2 2.89Å; R96-Q114 CarbonylContact C-O 3.43Å; R96-Q114 VanDerWaalsContact CA-O 3.22Å; R96-Q114 WeakPolarHBondContact CA-O 3.36Å; R96-Q114 WeakPolarHBondContact CG-O 3.48Å
97M98.7Very high96.3Very high31 Ų3151.2 Ų51.215%0.15329%0.293CS..EExtended strand (participates in β ladder)trans-118.2128.4167.4-176.3-78.3-63.300108.2R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CG-SD 4.36Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 3.91Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.8Å; M97-H112 HydrophobicContact CE-CB 3.9Å; M97-H112 HydrophobicContact SD-CB 3.97Å; M97-D113 CarbonylContact O-C 3.49Å; M97-D113 WeakPolarHBondContact O-CA 3.39Å; M97-Q114 HydrophobicContact CE-CG 4.39Å; M97-Q114 PolarHBondContact N-O 3.1Å; M97-Q114 PolarHBondContact O-N 3.45Å
98Y98.8Very high96.4Very high15 Ų1549.9 Ų49.96%0.05928%0.28CS..EExtended strand (participates in β ladder)trans-143.2157172.669.9-87.8000110.4R5 Y6 Y8 R96 H112 W155 Y158R5-Y98 WeakPolarHBondContact CA-O 3.34Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 HydrophobicContact CD2-CD2 4.34Å; Y6-Y98 AromaticContact CD2-CE2 3.59Å; Y6-Y98 HydrophobicContact CD2-CE2 3.59Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CE2-CE2 4.4Å; Y6-Y98 HydrophobicContact CG-CE1 4.39Å; Y6-Y98 HydrophobicContact CG-CE2 4.04Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 2.85Å; Y6-Y98 PolarHBondContact O-N 2.75Å; Y8-Y98 HydrophobicContact CD1-CE1 4.39Å; Y8-Y98 HydrophobicContact CD2-CE1 4.04Å; Y8-Y98 HydrophobicContact CE1-CE1 4.03Å; Y8-Y98 AromaticContact CE2-CE1 3.66Å; Y8-Y98 HydrophobicContact CE2-CE1 3.66Å; Y8-Y98 HydrophobicContact CG-CE1 4.41Å; Y8-Y98 AromaticContact CZ-CE1 3.68Å; Y8-Y98 AromaticContact CZ-CZ 3.89Å; Y8-Y98 PolarHBondContact OH-OH 3.19Å; R96-Y98 HydrophobicContact CG-CD1 4.38Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.3Å; Y98-H112 WeakPolarHBondContact CB-O 3.37Å; Y98-W155 HydrophobicContact CD2-CH2 4.2Å; Y98-W155 AromaticContact CD2-CZ3 3.75Å; Y98-W155 HydrophobicContact CD2-CZ3 3.75Å; Y98-W155 HydrophobicContact CE2-CZ3 4.35Å; Y98-W155 HydrophobicContact CG-CH2 4.23Å; Y98-W155 AromaticContact CG-CZ3 3.99Å; Y98-W155 HydrophobicContact CG-CZ3 3.99Å; Y98-Y158 AromaticContact CD2-CE1 3.93Å; Y98-Y158 HydrophobicContact CD2-CE1 3.93Å; Y98-Y158 AromaticContact CE2-CE1 3.94Å; Y98-Y158 HydrophobicContact CE2-CE1 3.94Å
99G98.7Very high96.7Very high0 Ų048.9 Ų48.90%028%0.278CS..EExtended strand (participates in β ladder)trans162.2-177.9-174.300000113.9M4 H112 L159M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.16Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 PolarHBondContact O-N 2.88Å; G99-L159 WeakPolarHBondContact O-CD2 3.3Å
100C98.7Very high97Very high0 Ų049 Ų490%026%0.26CS..EExtended strand (participates in β ladder)trans-135.4145.6-179.5530000111.1S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.58Å; S3-C100 VanDerWaalsContact CA-O 3.32Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; M4-C100 PolarHBondContact N-O 2.82Å; M4-C100 PolarHBondContact O-N 3.11Å; C100-L108 HydrophobicContact CB-CD1 3.54Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.17Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.5Å; C100-C163 WeakPolarHBondContact SG-CB 3.35Å; C100-C163 PolarHBondContact SG-O 3.29Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.43Å
101D98.4Very high97.3Very high26 Ų2648.4 Ų48.414%0.13925%0.254CS..EExtended strand (participates in β ladder)trans-103.7138.6166.3-57.3-43.8000108.6H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.5Å; H2-D101 WeakPolarHBondContact O-CA 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.43Å; R5-D101 IonicContact CZ-OD1 2.6Å; R5-D101 IonicContact NH1-OD1 3.38Å; R5-D101 IonicContact NH2-OD1 3.15Å; R5-D101 PolarHBondContact NH2-OD1 3.46Å; R5-D101 IonicContact NH2-OD2 3.77Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å; D101-L109 HydrophobicContact CB-CB 4.37Å; D101-L109 WeakPolarHBondContact O-CB 3.32Å; D101-L109 PolarHBondContact O-N 2.93Å; D101-R110 HydrophobicContact CB-CB 4.23Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 3.28Å; D101-H112 IonicContact OD1-NE2 2.66Å; D101-H112 IonicContact OD2-CD2 2.85Å; D101-H112 IonicContact OD2-CE1 3.01Å; D101-H112 IonicContact OD2-NE2 3Å; D101-H112 PolarHBondContact OD2-NE2 3.28Å
102V98Very high97.5Very high3 Ų345.5 Ų45.52%0.01823%0.231CC..EExtended strand (participates in β ladder)trans-118.7140.4175.4-61.50000111.8S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.26Å; S1-V102 WeakPolarHBondContact CA-O 3.04Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.19Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 VanDerWaalsContact N-O 3.1Å; H2-V102 PolarHBondContact O-N 3.37Å; V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; V102-V164 HydrophobicContact CG1-CB 4.46Å; V102-V164 HydrophobicContact CG1-CG1 4.15Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.54Å; V102-L167 HydrophobicContact CG2-CG 4.3Å
103G96.5Very high97.5Very high8 Ų844.9 Ų44.98%0.08223%0.228CC..  trans-70.1173.317500000112.8D105 G106 R107G103-D105 PolarHBondContact O-N 2.86Å; G103-G106 WeakPolarHBondContact O-CA 3.44Å; G103-G106 PolarHBondContact O-N 3.45Å; G103-R107 PolarHBondContact N-O 3.2Å
104P93.6Very high97.5Very high132 Ų13247 Ų4786%0.85724%0.235SC*.THydrogen-bonded Turntrans-59.5-24.6173.3-22.233.7000114G106P104-G106 PolarHBondContact O-N 2.79Å
105D93.5Very high97.5Very high92 Ų9247.2 Ų47.249%0.49224%0.238SC..THydrogen-bonded Turntrans-81.1317470.6-18.7000113G103 R107G103-D105 PolarHBondContact O-N 2.86Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 PolarHBondContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.22Å; D105-R107 WeakPolarHBondContact OD2-CG 3.43Å; D105-R107 IonicContact OD2-CZ 3.65Å; D105-R107 IonicContact OD2-NE 2.65Å; D105-R107 IonicContact OD2-NH1 3.88Å; D105-R107 PolarHBondContact OD2-NH1 3.11Å
106G92.1Very high97.5Very high15 Ų1544.4 Ų44.416%0.15523%0.228CC..SBendtrans72.95.2-179.500000114.3G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.44Å; G103-G106 PolarHBondContact O-N 3.45Å; P104-G106 PolarHBondContact O-N 2.79Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.17Å; G106-R168 VanDerWaalsContact O-NE 3.08Å; G106-R168 PolarHBondContact O-NH2 2.86Å
107R96.2Very high97.5Very high169 Ų16943.3 Ų43.364%0.63822%0.224SC*.SBendtrans-83.5156.1177.8-64.1-171.1179.4113-7.1111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; G103-R107 PolarHBondContact N-O 3.2Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 PolarHBondContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.22Å; D105-R107 WeakPolarHBondContact OD2-CG 3.43Å; D105-R107 IonicContact OD2-CZ 3.65Å; D105-R107 IonicContact OD2-NE 2.65Å; D105-R107 IonicContact OD2-NH1 3.88Å; D105-R107 PolarHBondContact OD2-NH1 3.11Å; R107-L109 PolarHBondContact O-N 3.27Å
108L98.1Very high97.5Very high49 Ų4944.9 Ų44.926%0.25723%0.233SC..EExtended strand (participates in β ladder)trans-56.5122.5173.4-176.668.1000109.5C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.54Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; L108-L129 HydrophobicContact CD2-CD1 4.09Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.62Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 4.07Å
109L97.8Very high97.4Very high125 Ų12547.1 Ų47.165%0.65426%0.261SS*.EExtended strand (participates in β ladder)trans-96.2-42.1172.1179.763.7000110.6D101 R107D101-L109 HydrophobicContact CB-CB 4.37Å; D101-L109 WeakPolarHBondContact O-CB 3.32Å; D101-L109 PolarHBondContact O-N 2.93Å; R107-L109 PolarHBondContact O-N 3.27Å
110R97.9Very high97.4Very high89 Ų8954.7 Ų54.734%0.33629%0.294SS..EExtended strand (participates in β ladder)trans-155.6135.4-178.9-174.3177-176.199.90.3111.4C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.17Å; D101-R110 HydrophobicContact CB-CB 4.23Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 3.28Å; L108-R110 WeakPolarHBondContact CD1-O 3.45Å; R110-H112 WeakPolarHBondContact CD-CE1 3.13Å; R110-H112 PolarHBondContact NE-CE1 3.2Å; R110-E127 IonicContact CZ-OE1 3.35Å; R110-E127 IonicContact NH1-OE1 3.87Å; R110-E127 PolarHBondContact NH1-OE1 3.24Å; R110-E127 IonicContact NH1-OE2 2.88Å; R110-E127 PolarHBondContact NH1-OE2 3.17Å; R110-E127 IonicContact NH2-OE1 3.63Å; R110-E127 PolarHBondContact NH2-OE1 2.93Å
111G98.4Very high97.4Very high7 Ų761 Ų617%0.07233%0.327CS..EExtended strand (participates in β ladder)trans-100.5149.2168.200000111.6
112H98.4Very high97.4Very high21 Ų2160.2 Ų60.210%0.09732%0.323CS..EExtended strand (participates in β ladder)trans-132.6137.9-180-56.4-94.8000110.4M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.9Å; M97-H112 HydrophobicContact SD-CB 3.97Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.3Å; Y98-H112 WeakPolarHBondContact CB-O 3.37Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 PolarHBondContact O-N 2.88Å; D101-H112 IonicContact OD1-NE2 2.66Å; D101-H112 IonicContact OD2-CD2 2.85Å; D101-H112 IonicContact OD2-CE1 3.01Å; D101-H112 IonicContact OD2-NE2 3Å; D101-H112 PolarHBondContact OD2-NE2 3.28Å; R110-H112 WeakPolarHBondContact CD-CE1 3.13Å; R110-H112 PolarHBondContact NE-CE1 3.2Å
113D98.6Very high97.4Very high1 Ų160.3 Ų60.31%0.00532%0.323CS..EExtended strand (participates in β ladder)trans-155.8110.7164.2-1796000108.9R96 M97 A124 L125 W132 W155R96-D113 IonicContact CZ-OD1 2.75Å; R96-D113 IonicContact CZ-OD2 2.64Å; R96-D113 IonicContact NE-OD1 3.61Å; R96-D113 PolarHBondContact NE-OD1 3.27Å; R96-D113 IonicContact NE-OD2 3.6Å; R96-D113 IonicContact NH2-OD1 3.55Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; R96-D113 VanDerWaalsContact NH2-OD1 3.1Å; R96-D113 IonicContact NH2-OD2 3.8Å; R96-D113 PolarHBondContact NH2-OD2 2.89Å; M97-D113 CarbonylContact O-C 3.49Å; M97-D113 WeakPolarHBondContact O-CA 3.39Å; D113-A124 CarbonylContact O-C 3.54Å; D113-A124 WeakPolarHBondContact O-CA 3.07Å; D113-L125 HydrophobicContact CB-CB 3.91Å; D113-L125 HydrophobicContact CB-CD2 4.2Å; D113-L125 PolarHBondContact O-N 2.95Å; D113-W132 WeakPolarHBondContact OD2-CH2 3.37Å; D113-W155 HydrophobicContact CB-CE3 4.46Å; D113-W155 VanDerWaalsContact OD2-CD2 3.29Å
114Q98.6Very high97.5Very high83 Ų8361.1 Ų61.139%0.38833%0.329SS..EExtended strand (participates in β ladder)trans-139.6134.8-172.5-59.1-179.7-17.800109.4R96 M97 A124R96-Q114 CarbonylContact C-O 3.43Å; R96-Q114 VanDerWaalsContact CA-O 3.22Å; R96-Q114 WeakPolarHBondContact CA-O 3.36Å; R96-Q114 WeakPolarHBondContact CG-O 3.48Å; M97-Q114 HydrophobicContact CE-CG 4.39Å; M97-Q114 PolarHBondContact N-O 3.1Å; M97-Q114 PolarHBondContact O-N 3.45Å; Q114-A124 HydrophobicContact CB-CB 4.43Å; Q114-A124 HydrophobicContact CG-CB 3.87Å
115S98.7Very high97.8Very high15 Ų1555.4 Ų55.411%0.10529%0.291CS..EExtended strand (participates in β ladder)trans-119.8144.4174.7-58.70000111.2Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.58Å; Q95-S115 WeakPolarHBondContact O-CA 3.27Å; S115-Y122 WeakPolarHBondContact O-CB 3.13Å; S115-Y122 PolarHBondContact O-N 2.92Å; S115-I123 PolarHBondContact N-O 3.49Å; S115-I123 PolarHBondContact O-N 2.64Å
116A98.8Very high98Very high19 Ų1953.1 Ų53.116%0.15728%0.279CS..EExtended strand (participates in β ladder)trans-127.4143.6175.500000110.2L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.07Å; Q95-A116 HydrophobicContact CB-CB 4.47Å; Q95-A116 PolarHBondContact N-O 2.93Å; Q95-A116 PolarHBondContact O-N 3.31Å; A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.39Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.13Å
117Y98.8Very high98.3Very high9 Ų959 Ų594%0.03530%0.302CS..EExtended strand (participates in β ladder)trans-124.7127.1177.3-173.4-123.1000110.2L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.09Å; L80-Y117 HydrophobicContact CB-CD1 4.36Å; L80-Y117 HydrophobicContact CB-CD2 4.25Å; L80-Y117 HydrophobicContact CB-CE1 3.97Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.02Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.55Å; Y84-Y117 HydrophobicContact CD2-CE1 3.55Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Q86-Y117 PolarHBondContact OE1-OH 3.41Å; H92-Y117 HydrophobicContact CB-CE2 3.79Å; H92-Y117 WeakPolarHBondContact CB-OH 3.44Å; H92-Y117 AromaticContact CG-CZ 3.98Å; H92-Y117 AromaticContact ND1-CZ 3.95Å; H92-Y117 PolarHBondContact ND1-OH 2.84Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.47Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; L94-Y117 HydrophobicContact CB-CD2 4.35Å; Y117-G119 PolarHBondContact O-N 3.42Å; Y117-K120 PolarHBondContact N-O 3.16Å; Y117-K120 PolarHBondContact O-N 3.28Å
118D98.3Very high98.3Very high65 Ų6554.7 Ų54.735%0.34829%0.292SS..THydrogen-bonded Turntrans50.239.3-174.3-65.8-21.1000113.3H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 WeakPolarHBondContact CB-OD1 3.31Å; H92-D118 IonicContact CE1-OD2 3.83Å; H92-D118 IonicContact CG-OD1 3.1Å; H92-D118 IonicContact CG-OD2 3.97Å; H92-D118 IonicContact ND1-OD1 3.35Å; H92-D118 IonicContact ND1-OD2 3.6Å; H92-D118 PolarHBondContact ND1-OD2 2.96Å; T93-D118 PolarHBondContact N-OD1 3.24Å; T93-D118 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 2.91Å
119G97.4Very high98.3Very high62 Ų6252.9 Ų52.964%0.63928%0.282SS*.THydrogen-bonded Turntrans76.97.5177.900000115.1Y117Y117-G119 PolarHBondContact O-N 3.42Å
120K98.4Very high98.3Very high159 Ų15950 Ų5069%0.69127%0.272SS*.EExtended strand (participates in β ladder)trans-111.8147.3175.8-62179.5-178177.80110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.39Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.13Å; Y117-K120 PolarHBondContact N-O 3.16Å; Y117-K120 PolarHBondContact O-N 3.28Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 2.91Å; K120-Y122 PolarHBondContact O-N 3.14Å
121D98.6Very high98.3Very high133 Ų13347.5 Ų47.571%0.71127%0.268SS*.EExtended strand (participates in β ladder)trans-54136.9173.3-64.9-18.6000110.3A135D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.43Å
122Y98.8Very high98.3Very high9 Ų947.5 Ų47.54%0.03527%0.266CS..EExtended strand (participates in β ladder)trans-116.6-63.8178.6-179.3-107.8000110.5L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.4Å; L80-Y122 HydrophobicContact CD2-CD2 4.15Å; L80-Y122 HydrophobicContact CD2-CE1 3.78Å; L80-Y122 HydrophobicContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.46Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.25Å; Y84-Y122 HydrophobicContact CE2-CD2 4.3Å; Y84-Y122 AromaticContact CE2-CE2 3.97Å; Y84-Y122 HydrophobicContact CE2-CE2 3.97Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.32Å; S115-Y122 WeakPolarHBondContact O-CB 3.13Å; S115-Y122 PolarHBondContact O-N 2.92Å; K120-Y122 PolarHBondContact O-N 3.14Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 3.16Å; Y122-A138 PolarHBondContact OH-O 2.82Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.46Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.22Å; Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 2.89Å
123I98.8Very high98.3Very high5 Ų550.2 Ų50.23%0.02629%0.285CS..EExtended strand (participates in β ladder)trans-149.2143.1179.2-162.3171.1000110.8S115 W132 T133 T142 Q143 W146S115-I123 PolarHBondContact N-O 3.49Å; S115-I123 PolarHBondContact O-N 2.64Å; I123-W132 HydrophobicContact CD1-CB 4.15Å; I123-W132 HydrophobicContact CD1-CD2 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.31Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; I123-T133 WeakPolarHBondContact CA-O 3.36Å; I123-T133 WeakPolarHBondContact CG1-O 3.26Å; I123-T142 HydrophobicContact CD1-CG2 3.99Å; I123-Q143 HydrophobicContact CD1-CB 3.97Å; I123-W146 HydrophobicContact CD1-CE3 4.02Å; I123-W146 HydrophobicContact CD1-CZ3 4.28Å; I123-W146 HydrophobicContact CG2-CH2 4.19Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å
124A98.8Very high98.3Very high25 Ų2551.2 Ų51.221%0.20729%0.293CS..EExtended strand (participates in β ladder)trans-136.2138.9179.800000111.7D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.54Å; D113-A124 WeakPolarHBondContact O-CA 3.07Å; Q114-A124 HydrophobicContact CB-CB 4.43Å; Q114-A124 HydrophobicContact CG-CB 3.87Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.47Å; A124-T133 PolarHBondContact N-O 2.94Å; A124-T133 PolarHBondContact O-N 2.86Å
125L98.8Very high98.3Very high12 Ų1250 Ų506%0.06330%0.297CS..EExtended strand (participates in β ladder)trans-71.5130.9168.2-17565.8000108.8D113 L129 W132 A152 W155 L159D113-L125 HydrophobicContact CB-CB 3.91Å; D113-L125 HydrophobicContact CB-CD2 4.2Å; D113-L125 PolarHBondContact O-N 2.95Å; L125-L129 HydrophobicContact CD2-CD2 3.67Å; L125-L129 HydrophobicContact CG-CD2 4.21Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.58Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.45Å; L125-A152 HydrophobicContact CD1-CB 4.03Å; L125-W155 HydrophobicContact CD2-CB 4.09Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å
126N98.6Very high98.3Very high43 Ų4352 Ų5223%0.2331%0.307CS..  trans-75.5162.6178.8-66.4-28.9000111.2D128 L129 S131 T133N126-D128 WeakPolarHBondContact CB-OD1 3.48Å; N126-D128 PolarHBondContact O-N 3.38Å; N126-D128 VanDerWaalsContact O-N 3.12Å; N126-L129 PolarHBondContact O-N 3.1Å; N126-S131 WeakPolarHBondContact CB-O 3.4Å; N126-S131 WeakPolarHBondContact CB-OG 3.5Å; N126-S131 PolarHBondContact N-O 2.95Å; N126-S131 PolarHBondContact ND2-O 2.81Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; N126-T133 PolarHBondContact ND2-OG1 2.94Å; N126-T133 WeakPolarHBondContact OD1-CB 3.4Å; N126-T133 PolarHBondContact OD1-OG1 2.93Å
127E97.3Very high98.3Very high140 Ų14056.3 Ų56.365%0.65433%0.331SS*.THydrogen-bonded Turntrans-62-22.1-177.8-57.8-172.818000113.6R110 L129R110-E127 IonicContact CZ-OE1 3.35Å; R110-E127 IonicContact NH1-OE1 3.87Å; R110-E127 PolarHBondContact NH1-OE1 3.24Å; R110-E127 IonicContact NH1-OE2 2.88Å; R110-E127 PolarHBondContact NH1-OE2 3.17Å; R110-E127 IonicContact NH2-OE1 3.63Å; R110-E127 PolarHBondContact NH2-OE1 2.93Å; E127-L129 PolarHBondContact O-N 3.45Å
128D97.2Very high98.2Very high77 Ų7756.4 Ų56.441%0.41233%0.334SS..THydrogen-bonded Turntrans-70.6-10.2174.572.4-7.2000113.1N126 S130 S131 R156N126-D128 WeakPolarHBondContact CB-OD1 3.48Å; N126-D128 PolarHBondContact O-N 3.38Å; N126-D128 VanDerWaalsContact O-N 3.12Å; D128-S130 PolarHBondContact O-N 2.98Å; D128-S130 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-OG 2.87Å; D128-S130 PolarHBondContact OD1-N 3.12Å; D128-S130 PolarHBondContact OD1-OG 3.3Å; D128-S130 PolarHBondContact OD2-OG 2.9Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.87Å; D128-S131 PolarHBondContact OD1-OG 3.34Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 PolarHBondContact OD2-OG 2.83Å; D128-R156 PolarHBondContact O-NH2 3.09Å
129L98Very high98.2Very high12 Ų1253.3 Ų53.36%0.06332%0.317CS..SBendtrans51.528.2-174.1-51.8-179.1000113L108 L125 N126 E127 R156 L159L108-L129 HydrophobicContact CD2-CD1 4.09Å; L125-L129 HydrophobicContact CD2-CD2 3.67Å; L125-L129 HydrophobicContact CG-CD2 4.21Å; N126-L129 PolarHBondContact O-N 3.1Å; E127-L129 PolarHBondContact O-N 3.45Å; L129-R156 HydrophobicContact CB-CB 4.16Å; L129-R156 HydrophobicContact CB-CG 4.07Å; L129-R156 HydrophobicContact CD1-CG 4.21Å; L129-R156 PolarHBondContact O-NE 2.63Å; L129-R156 PolarHBondContact O-NH2 3.12Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å
130S97.5Very high98.3Very high63 Ų6353.8 Ų53.844%0.44130%0.303SS..SBendtrans-128.5-25.2178.128.50000113.5D128 A152 R156D128-S130 PolarHBondContact O-N 2.98Å; D128-S130 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-OG 2.87Å; D128-S130 PolarHBondContact OD1-N 3.12Å; D128-S130 PolarHBondContact OD1-OG 3.3Å; D128-S130 PolarHBondContact OD2-OG 2.9Å; S130-A152 WeakPolarHBondContact O-CB 3.43Å; S130-R156 PolarHBondContact OG-NH2 3.25Å
131S97.5Very high98.3Very high37 Ų3749.1 Ų49.126%0.25929%0.285SS..  trans-124.2161.5-174.460.10000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.4Å; N126-S131 WeakPolarHBondContact CB-OG 3.5Å; N126-S131 PolarHBondContact N-O 2.95Å; N126-S131 PolarHBondContact ND2-O 2.81Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.87Å; D128-S131 PolarHBondContact OD1-OG 3.34Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 PolarHBondContact OD2-OG 2.83Å
132W98.7Very high98.3Very high8 Ų843.6 Ų43.63%0.0326%0.256CS..EExtended strand (participates in β ladder)trans-118.2146-179.3-60.290.1000110.6D113 I123 A124 L125 Q143 W146 E151 A152D113-W132 WeakPolarHBondContact OD2-CH2 3.37Å; I123-W132 HydrophobicContact CD1-CB 4.15Å; I123-W132 HydrophobicContact CD1-CD2 4.47Å; I123-W132 HydrophobicContact CD1-CE3 4.31Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.47Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.58Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.45Å; W132-Q143 HydrophobicContact CB-CG 4.23Å; W132-Q143 PolarHBondContact O-NE2 3.39Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.3Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.54Å; W132-W146 HydrophobicContact CH2-CE3 3.54Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.56Å; W132-W146 HydrophobicContact CZ2-CE3 3.56Å; W132-W146 AromaticContact CZ2-CZ3 3.97Å; W132-W146 HydrophobicContact CZ2-CZ3 3.97Å; W132-W146 AromaticContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; W132-E151 HydrophobicContact CZ2-CB 4.3Å; W132-A152 HydrophobicContact CZ2-CB 4.45Å
133T98.7Very high98.3Very high78 Ų7845 Ų4548%0.47926%0.263SS..EExtended strand (participates in β ladder)trans-106117.7167.1-66.90000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.36Å; I123-T133 WeakPolarHBondContact CG1-O 3.26Å; A124-T133 PolarHBondContact N-O 2.94Å; A124-T133 PolarHBondContact O-N 2.86Å; N126-T133 PolarHBondContact ND2-OG1 2.94Å; N126-T133 WeakPolarHBondContact OD1-CB 3.4Å; N126-T133 PolarHBondContact OD1-OG1 2.93Å
134A98.7Very high98.2Very high22 Ų2252.4 Ų52.418%0.18229%0.29CS..EExtended strand (participates in β ladder)trans-93.1134.7173.500000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.95Å; A134-Q143 HydrophobicContact CB-CB 4.27Å
135A98.5Very high98.2Very high58 Ų5856.8 Ų56.848%0.47931%0.305SS..SBendtrans-78.1-30.9-176.900000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 3.16Å
136D98.3Very high98.2Very high57 Ų5759 Ų5931%0.30531%0.312SS..SBendtrans-150-177-178.467.725000113Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.49Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 3.43Å; Y84-D136 VanDerWaalsContact OH-OD1 3.12Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.4Å; D136-A138 WeakPolarHBondContact OD1-CA 3.33Å; D136-A138 WeakPolarHBondContact OD1-CB 3.4Å; D136-A138 PolarHBondContact OD1-N 2.64Å; D136-A139 PolarHBondContact O-N 3.48Å; D136-A139 PolarHBondContact OD1-N 3.47Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.06Å
137T98.1Very high98.1Very high109 Ų10961.2 Ų61.267%0.66932%0.321SS*.Hα-helixtrans-63.7-30.9-179.1-50.20000113.3
138A97.9Very high98.2Very high10 Ų1058.7 Ų58.78%0.08332%0.324CS..Hα-helixtrans-71.9-42.5176.200000110.3Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.09Å; Y84-A138 HydrophobicContact CD2-CB 4.29Å; Y84-A138 HydrophobicContact CE1-CB 3.59Å; Y84-A138 HydrophobicContact CE2-CB 3.79Å; Y84-A138 HydrophobicContact CG-CB 4.42Å; Y84-A138 VanDerWaalsContact CZ-CB 3.42Å; Y122-A138 PolarHBondContact OH-O 2.82Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.4Å; D136-A138 WeakPolarHBondContact OD1-CA 3.33Å; D136-A138 WeakPolarHBondContact OD1-CB 3.4Å; D136-A138 PolarHBondContact OD1-N 2.64Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.97Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.22Å; A138-I141 PolarHBondContact O-N 3.37Å
139A98.5Very high98.2Very high0 Ų057.6 Ų57.60%033%0.326CS..Hα-helixtrans-61.3-32.5174.500000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.46Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.22Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3.48Å; D136-A139 PolarHBondContact OD1-N 3.47Å; A139-I141 PolarHBondContact O-N 3.27Å; A139-T142 WeakPolarHBondContact O-CB 3.45Å; A139-T142 PolarHBondContact O-N 3.46Å; A139-Q143 PolarHBondContact O-N 3.46Å
140Q98.7Very high98.2Very high73 Ų7364.3 Ų64.334%0.34135%0.35SS..Hα-helixtrans-60.3-26.1173.7-73.2175.7-3.900113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.95Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.06Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.97Å; Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.31Å; Q140-R144 PolarHBondContact O-N 3.38Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.3Very high98.2Very high60 Ų6063.6 Ų63.631%0.30834%0.34SS..Hα-helixtrans-66.1-45.9173.9-57.7170.9000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.2Å; Y83-I141 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.27Å; Y83-I141 HydrophobicContact CE2-CG2 3.97Å; Y83-I141 HydrophobicContact CG-CD1 4.1Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.22Å; A138-I141 PolarHBondContact O-N 3.37Å; A139-I141 PolarHBondContact O-N 3.27Å; I141-K145 WeakPolarHBondContact O-CG 2.98Å; I141-K145 PolarHBondContact O-N 3.35Å
142T98.1Very high98.3Very high17 Ų1762.1 Ų62.110%0.10433%0.33CS..Hα-helixtrans-64.9-45.9175.7-67.20000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 2.89Å; I123-T142 HydrophobicContact CD1-CG2 3.99Å; A139-T142 WeakPolarHBondContact O-CB 3.45Å; A139-T142 PolarHBondContact O-N 3.46Å; T142-R144 PolarHBondContact O-N 3.27Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.12Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.39Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 HydrophobicContact CG2-CZ3 4.47Å; T142-W146 PolarHBondContact O-N 3.4Å
143Q98.6Very high98.3Very high40 Ų4066.3 Ų66.319%0.18735%0.35CS..Hα-helixtrans-51.4-53.9178.5175.217621.100111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.97Å; W132-Q143 HydrophobicContact CB-CG 4.23Å; W132-Q143 PolarHBondContact O-NE2 3.39Å; A134-Q143 HydrophobicContact CB-CB 4.27Å; A139-Q143 PolarHBondContact O-N 3.46Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.04Å; Q143-W146 PolarHBondContact O-N 2.87Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 3.23Å
144R98.6Very high98.2Very high160 Ų16068.2 Ų68.260%0.60435%0.354SS*.Hα-helixtrans-60.5-37.2-178.6-68.9170.6-169.1158.57.7112.6Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.31Å; Q140-R144 PolarHBondContact O-N 3.38Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.27Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.26Å; R144-A148 PolarHBondContact O-N 3.1Å
145K97.8Very high98.2Very high116 Ų11669.1 Ų69.150%0.50435%0.352SS..Hα-helixtrans-66.7-44.9176.6-72177.4178-175.50111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.43Å; I141-K145 WeakPolarHBondContact O-CG 2.98Å; I141-K145 PolarHBondContact O-N 3.35Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.12Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.04Å; K145-A148 PolarHBondContact O-N 3.12Å; K145-A149 WeakPolarHBondContact O-CB 3.36Å; K145-A149 PolarHBondContact O-N 3.41Å
146W98.1Very high98.2Very high58 Ų5870.3 Ų70.322%0.2234%0.344CS..Hα-helixtrans-69.1-37.6-179.3-75.45.6000112.5I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 4.02Å; I123-W146 HydrophobicContact CD1-CZ3 4.28Å; I123-W146 HydrophobicContact CG2-CH2 4.19Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.3Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.54Å; W132-W146 HydrophobicContact CH2-CE3 3.54Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.56Å; W132-W146 HydrophobicContact CZ2-CE3 3.56Å; W132-W146 AromaticContact CZ2-CZ3 3.97Å; W132-W146 HydrophobicContact CZ2-CZ3 3.97Å; W132-W146 AromaticContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CE3 3.64Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.32Å; W132-W146 HydrophobicContact CZ3-CZ3 3.32Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.39Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 HydrophobicContact CG2-CZ3 4.47Å; T142-W146 PolarHBondContact O-N 3.4Å; Q143-W146 PolarHBondContact O-N 2.87Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.49Å; W146-A149 PolarHBondContact O-N 3.16Å; W146-R150 PolarHBondContact O-N 2.86Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CG 4.5Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.82Å; W146-E151 PolarHBondContact O-N 3.35Å
147E98.2Very high98.2Very high91 Ų9170.7 Ų70.743%0.42536%0.355SS..Hα-helixtrans-63.8-46.4172.3-72.9170.5175.600111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 3.23Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.35Å; E147-R150 PolarHBondContact O-N 3.18Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.3Very high98.2Very high87 Ų8768 Ų6872%0.71933%0.334SS*.Hα-helixtrans-62.6-34.1176.700000112.9R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.26Å; R144-A148 PolarHBondContact O-N 3.1Å; K145-A148 PolarHBondContact O-N 3.12Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A97.9Very high98.2Very high54 Ų5467.6 Ų67.645%0.44633%0.33SS..THydrogen-bonded Turntrans-86.2-0.7176.600000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.36Å; K145-A149 PolarHBondContact O-N 3.41Å; W146-A149 CarbonylContact O-C 3.49Å; W146-A149 PolarHBondContact O-N 3.16Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.35Å; A149-E151 HydrophobicContact CB-CG 4.03Å; A149-E151 PolarHBondContact O-N 3.27Å
150R97.6Very high98.2Very high152 Ų15272.7 Ų72.757%0.57435%0.354SS*.THydrogen-bonded Turntrans53.837-177.4-56.217470.6-173.20.2112.8W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.86Å; E147-R150 PolarHBondContact O-N 3.18Å; E147-R150 VanDerWaalsContact O-N 3.08Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3Å; R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.49Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.11Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.39Å; R150-E153 IonicContact NE-OE2 3.17Å; R150-E153 PolarHBondContact NE-OE2 2.91Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 3.04Å; R150-E153 IonicContact NH2-OE2 2.84Å; R150-E153 PolarHBondContact NH2-OE2 2.71Å; R150-E153 WeakPolarHBondContact O-CB 3.42Å; R150-E153 PolarHBondContact O-N 2.91Å
151E98.1Very high98.2Very high49 Ų4970.3 Ų70.323%0.22935%0.349CS..Hα-helixtrans-57.9-33.8-177.8-71.2-72.5171.600112.6W132 W146 A149 E153 Q154 W155W132-E151 HydrophobicContact CZ2-CB 4.3Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CD2-CG 4.5Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.82Å; W146-E151 PolarHBondContact O-N 3.35Å; A149-E151 HydrophobicContact CB-CG 4.03Å; A149-E151 PolarHBondContact O-N 3.27Å; E151-E153 PolarHBondContact O-N 2.98Å; E151-Q154 PolarHBondContact O-N 2.81Å; E151-Q154 VanDerWaalsContact O-N 3.13Å; E151-W155 PolarHBondContact O-N 3.31Å
152A98.4Very high98.2Very high6 Ų673.2 Ų73.25%0.0536%0.364CS..Hα-helixtrans-58.7-31.3178.300000112.6L125 S130 W132 R150 W155 R156L125-A152 HydrophobicContact CD1-CB 4.03Å; S130-A152 WeakPolarHBondContact O-CB 3.43Å; W132-A152 HydrophobicContact CZ2-CB 4.45Å; R150-A152 PolarHBondContact O-N 3Å; A152-W155 PolarHBondContact O-N 2.94Å; A152-R156 VanDerWaalsContact O-CB 3.28Å; A152-R156 WeakPolarHBondContact O-CB 3.28Å; A152-R156 PolarHBondContact O-N 3.05Å
153E98.1Very high98.2Very high96 Ų9672.4 Ų72.445%0.44936%0.359SS..Hα-helixtrans-71.6-37.6178.7-64.5176.2-164.200112R150 E151 R156 A157R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.49Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.11Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.39Å; R150-E153 IonicContact NE-OE2 3.17Å; R150-E153 PolarHBondContact NE-OE2 2.91Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 3.04Å; R150-E153 IonicContact NH2-OE2 2.84Å; R150-E153 PolarHBondContact NH2-OE2 2.71Å; R150-E153 WeakPolarHBondContact O-CB 3.42Å; R150-E153 PolarHBondContact O-N 2.91Å; E151-E153 PolarHBondContact O-N 2.98Å; E153-R156 PolarHBondContact O-N 3.33Å; E153-A157 WeakPolarHBondContact O-CB 3.35Å; E153-A157 PolarHBondContact O-N 3.05Å
154Q97.6Very high98.2Very high118 Ų11870.8 Ų70.855%0.55135%0.352SS*.Hα-helixtrans-65.6-43.4174.6-60.1-177.443.600110.5E151 A157 Y158E151-Q154 PolarHBondContact O-N 2.81Å; E151-Q154 VanDerWaalsContact O-N 3.13Å; Q154-A157 PolarHBondContact O-N 2.9Å; Q154-Y158 PolarHBondContact O-N 3.27Å
155W98.2Very high98.1Very high41 Ų4167.5 Ų67.516%0.15535%0.346CS..Hα-helixtrans-65.3-42.5176-80.8100.7000112.5Y98 D113 L125 E151 A152 A157 Y158 L159Y98-W155 HydrophobicContact CD2-CH2 4.2Å; Y98-W155 AromaticContact CD2-CZ3 3.75Å; Y98-W155 HydrophobicContact CD2-CZ3 3.75Å; Y98-W155 HydrophobicContact CE2-CZ3 4.35Å; Y98-W155 HydrophobicContact CG-CH2 4.23Å; Y98-W155 AromaticContact CG-CZ3 3.99Å; Y98-W155 HydrophobicContact CG-CZ3 3.99Å; D113-W155 HydrophobicContact CB-CE3 4.46Å; D113-W155 VanDerWaalsContact OD2-CD2 3.29Å; L125-W155 HydrophobicContact CD2-CB 4.09Å; E151-W155 PolarHBondContact O-N 3.31Å; A152-W155 PolarHBondContact O-N 2.94Å; W155-A157 PolarHBondContact O-N 3.37Å; W155-Y158 HydrophobicContact CE3-CD1 4.01Å; W155-Y158 AromaticContact CZ3-CD1 3.82Å; W155-Y158 HydrophobicContact CZ3-CD1 3.82Å; W155-Y158 HydrophobicContact CZ3-CE1 4.14Å; W155-Y158 PolarHBondContact O-N 2.83Å; W155-L159 HydrophobicContact CB-CD1 4.48Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.34Å; W155-L159 WeakPolarHBondContact O-CD1 3.43Å; W155-L159 WeakPolarHBondContact O-CG 3.27Å; W155-L159 PolarHBondContact O-N 3.08Å
156R98.4Very high98.1Very high82 Ų8262.6 Ų62.631%0.30933%0.329SS..Hα-helixtrans-57.2-49.1173.5-174.6-175.4-60.3-163-8.1111.3D128 L129 S130 A152 E153 Y158 L159 E160D128-R156 PolarHBondContact O-NH2 3.09Å; L129-R156 HydrophobicContact CB-CB 4.16Å; L129-R156 HydrophobicContact CB-CG 4.07Å; L129-R156 HydrophobicContact CD1-CG 4.21Å; L129-R156 PolarHBondContact O-NE 2.63Å; L129-R156 PolarHBondContact O-NH2 3.12Å; S130-R156 PolarHBondContact OG-NH2 3.25Å; A152-R156 VanDerWaalsContact O-CB 3.28Å; A152-R156 WeakPolarHBondContact O-CB 3.28Å; A152-R156 PolarHBondContact O-N 3.05Å; E153-R156 PolarHBondContact O-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.2Å; R156-L159 PolarHBondContact O-N 3.14Å; R156-E160 VanDerWaalsContact CG-CD 3.44Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 VanDerWaalsContact CG-OE1 3.31Å; R156-E160 WeakPolarHBondContact CG-OE1 3.12Å; R156-E160 WeakPolarHBondContact O-CB 3.42Å; R156-E160 WeakPolarHBondContact O-CG 3.44Å; R156-E160 PolarHBondContact O-N 3.25Å
157A98.4Very high98.1Very high65 Ų6559.9 Ų59.954%0.53732%0.319SS..Hα-helixtrans-60.3-40.3178.700000112.5E153 Q154 W155 G161E153-A157 WeakPolarHBondContact O-CB 3.35Å; E153-A157 PolarHBondContact O-N 3.05Å; Q154-A157 PolarHBondContact O-N 2.9Å; W155-A157 PolarHBondContact O-N 3.37Å; A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.11Å
158Y98.3Very high98Very high54 Ų5461 Ų6121%0.21232%0.319CS..Iπ-helixtrans-64.1-47.8173.6171.9-96.8000112.1Y98 Q154 W155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.93Å; Y98-Y158 HydrophobicContact CD2-CE1 3.93Å; Y98-Y158 AromaticContact CE2-CE1 3.94Å; Y98-Y158 HydrophobicContact CE2-CE1 3.94Å; Q154-Y158 PolarHBondContact O-N 3.27Å; W155-Y158 HydrophobicContact CE3-CD1 4.01Å; W155-Y158 AromaticContact CZ3-CD1 3.82Å; W155-Y158 HydrophobicContact CZ3-CD1 3.82Å; W155-Y158 HydrophobicContact CZ3-CE1 4.14Å; W155-Y158 PolarHBondContact O-N 2.83Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.2Å; Y158-G161 CarbonylContact O-C 3.53Å; Y158-G161 PolarHBondContact O-N 2.99Å; Y158-L162 HydrophobicContact CD2-CB 3.81Å; Y158-L162 HydrophobicContact CD2-CD1 4.1Å; Y158-L162 HydrophobicContact CE2-CB 3.98Å; Y158-L162 PolarHBondContact O-N 3.38Å; Y158-L162 VanDerWaalsContact O-N 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.32Å; Y158-C163 HydrophobicContact CE1-CB 3.88Å; Y158-C163 WeakPolarHBondContact O-CB 3.47Å; Y158-C163 PolarHBondContact O-N 2.88Å
159L98.6Very high97.9Very high0 Ų062.7 Ų62.70%031%0.307CS..Iπ-helixtrans-69.5-39.4-174.2-70.1167.6000112.3G99 L125 L129 W155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.3Å; L125-L159 HydrophobicContact CD2-CD1 3.84Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; W155-L159 HydrophobicContact CB-CD1 4.48Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.34Å; W155-L159 WeakPolarHBondContact O-CD1 3.43Å; W155-L159 WeakPolarHBondContact O-CG 3.27Å; W155-L159 PolarHBondContact O-N 3.08Å; R156-L159 PolarHBondContact O-N 3.14Å; L159-V164 WeakPolarHBondContact O-CG2 3.46Å
160E98.1Very high97.8Very high108 Ų10860.7 Ų60.751%0.50529%0.288SS..Iπ-helixtrans-77.6-28.1177.8-69.7175.9173.500113L108 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.62Å; R156-E160 VanDerWaalsContact CG-CD 3.44Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 VanDerWaalsContact CG-OE1 3.31Å; R156-E160 WeakPolarHBondContact CG-OE1 3.12Å; R156-E160 WeakPolarHBondContact O-CB 3.42Å; R156-E160 WeakPolarHBondContact O-CG 3.44Å; R156-E160 PolarHBondContact O-N 3.25Å
161G98.1Very high97.7Very high23 Ų2354 Ų5424%0.23726%0.263CS..Iπ-helixtrans-105.2-93.3-178.900000112.8A157 Y158 C163 V164 D165A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.53Å; Y158-G161 PolarHBondContact O-N 2.99Å; G161-C163 PolarHBondContact O-N 3.19Å; G161-C163 VanDerWaalsContact O-N 3.1Å; G161-V164 PolarHBondContact O-N 2.93Å; G161-D165 PolarHBondContact O-N 3.19Å
162L97.7Very high97.6Very high121 Ų12157.3 Ų57.363%0.63428%0.279SS*.Iπ-helixtrans-54.9-35.2-169.1-68.3177.3000114.1Y158 G166Y158-L162 HydrophobicContact CD2-CB 3.81Å; Y158-L162 HydrophobicContact CD2-CD1 4.1Å; Y158-L162 HydrophobicContact CE2-CB 3.98Å; Y158-L162 PolarHBondContact O-N 3.38Å; Y158-L162 VanDerWaalsContact O-N 3.11Å; L162-G166 PolarHBondContact O-N 3.03Å
163C98.4Very high97.4Very high0 Ų058.8 Ų58.80%029%0.286CS..Iπ-helixtrans-66.6-49.7177-169.90000111.4M4 C100 Y158 G161 G166 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.5Å; C100-C163 WeakPolarHBondContact SG-CB 3.35Å; C100-C163 PolarHBondContact SG-O 3.29Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.43Å; Y158-C163 HydrophobicContact CD1-CB 4.32Å; Y158-C163 HydrophobicContact CE1-CB 3.88Å; Y158-C163 WeakPolarHBondContact O-CB 3.47Å; Y158-C163 PolarHBondContact O-N 2.88Å; G161-C163 PolarHBondContact O-N 3.19Å; G161-C163 VanDerWaalsContact O-N 3.1Å; C163-G166 PolarHBondContact O-N 2.73Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 2.93Å
164V98.5Very high97.1Very high5 Ų554.2 Ų54.23%0.0327%0.265CS..Hα-helixtrans-63-45.4178.9172.80000110.7V102 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.46Å; V102-V164 HydrophobicContact CG1-CG1 4.15Å; V102-V164 HydrophobicContact CG1-CG2 4Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 4.07Å; L159-V164 WeakPolarHBondContact O-CG2 3.46Å; G161-V164 PolarHBondContact O-N 2.93Å; V164-L167 PolarHBondContact O-N 3.13Å; V164-R168 WeakPolarHBondContact O-CG 3.36Å; V164-R168 PolarHBondContact O-N 3.13Å
165D98.1Very high96.8Very high91 Ų9153.6 Ų53.649%0.48726%0.26SS..Hα-helixtrans-64.9-42.6179.5-70.7-21.6000111.8G161 R168 R169G161-D165 PolarHBondContact O-N 3.19Å; D165-R168 PolarHBondContact O-N 3.1Å; D165-R168 IonicContact OD1-NH1 3.03Å; D165-R169 WeakPolarHBondContact O-CB 3.5Å; D165-R169 PolarHBondContact O-N 2.92Å
166G97.2Very high96.2Very high14 Ų1458.6 Ų58.614%0.14429%0.285CS..Hα-helixtrans-60.9-47.4174.700000112.2L162 C163 R168 R169 Y170L162-G166 PolarHBondContact O-N 3.03Å; C163-G166 PolarHBondContact O-N 2.73Å; G166-R168 PolarHBondContact O-N 3.06Å; G166-R169 WeakPolarHBondContact O-CB 3.21Å; G166-R169 PolarHBondContact O-N 3.2Å; G166-Y170 VanDerWaalsContact O-CD2 3.24Å; G166-Y170 WeakPolarHBondContact O-CD2 3.24Å; G166-Y170 PolarHBondContact O-N 3.27Å
167L97.8Very high95.6Very high0 Ų059.1 Ų59.10%030%0.298CS..Hα-helixtrans-61.2-45.217817654.1000111.6H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.27Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.07Å; M4-L167 HydrophobicContact CB-CD2 4.25Å; M4-L167 HydrophobicContact CB-CG 4.34Å; M4-L167 HydrophobicContact CE-CB 4.41Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.54Å; V102-L167 HydrophobicContact CG2-CG 4.3Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 2.93Å; V164-L167 PolarHBondContact O-N 3.13Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.35Å; L167-Y170 PolarHBondContact O-N 2.9Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 3.92Å; L167-L171 HydrophobicContact CG-CG 4.4Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.15Å
168R96.1Very high94.8Very high115 Ų11556.8 Ų56.843%0.43428%0.276SS..Hα-helixtrans-58.7-44.9175.9-73.3171.3179.2177-2.9111.9G106 V164 D165 G166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.17Å; G106-R168 VanDerWaalsContact O-NE 3.08Å; G106-R168 PolarHBondContact O-NH2 2.86Å; V164-R168 WeakPolarHBondContact O-CG 3.36Å; V164-R168 PolarHBondContact O-N 3.13Å; D165-R168 PolarHBondContact O-N 3.1Å; D165-R168 IonicContact OD1-NH1 3.03Å; G166-R168 PolarHBondContact O-N 3.06Å; R168-L171 PolarHBondContact O-N 3.28Å; R168-E172 PolarHBondContact O-N 2.87Å
169R96Very high93.8Very high122 Ų12258.4 Ų58.446%0.4629%0.286SS..Hα-helixtrans-59.8-46.9176.6-179.3179.3-179.2177.53.1111.6E54 D165 G166 L167 E172 N173E54-R169 VanDerWaalsContact CD-CZ 3.42Å; E54-R169 IonicContact OE1-CZ 3.81Å; E54-R169 IonicContact OE1-NE 2.76Å; E54-R169 PolarHBondContact OE1-NE 2.88Å; E54-R169 IonicContact OE1-NH1 2.8Å; E54-R169 IonicContact OE1-NH2 3.67Å; E54-R169 PolarHBondContact OE1-NH2 3.08Å; E54-R169 IonicContact OE2-CZ 3.72Å; E54-R169 IonicContact OE2-NE 3.44Å; E54-R169 IonicContact OE2-NH1 3.74Å; E54-R169 PolarHBondContact OE2-NH1 3.03Å; E54-R169 IonicContact OE2-NH2 3.55Å; E54-R169 PolarHBondContact OE2-NH2 2.83Å; D165-R169 WeakPolarHBondContact O-CB 3.5Å; D165-R169 PolarHBondContact O-N 2.92Å; G166-R169 WeakPolarHBondContact O-CB 3.21Å; G166-R169 PolarHBondContact O-N 3.2Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.35Å; R169-E172 PolarHBondContact O-N 3.38Å; R169-N173 PolarHBondContact O-N 3.49Å; R169-N173 PolarHBondContact O-OD1 2.92Å
170Y96.4Very high92.2Very high12 Ų1267.9 Ų67.95%0.04732%0.321CS..Hα-helixtrans-69.3-34.2-178.8-60.3-26000113M4 V27 F32 W50 I51 Y58 G166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.39Å; F32-Y170 AromaticContact CE2-CD2 3.98Å; F32-Y170 HydrophobicContact CE2-CD2 3.98Å; F32-Y170 AromaticContact CE2-CE2 3.55Å; F32-Y170 HydrophobicContact CE2-CE2 3.55Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.02Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å; W50-Y170 HydrophobicContact CH2-CG 4.42Å; W50-Y170 HydrophobicContact CZ3-CD1 4.16Å; W50-Y170 AromaticContact CZ3-CG 3.92Å; W50-Y170 HydrophobicContact CZ3-CG 3.92Å; I51-Y170 HydrophobicContact CD1-CD1 3.67Å; I51-Y170 HydrophobicContact CD1-CE1 3.46Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.46Å; I51-Y170 HydrophobicContact CD1-CG 4.49Å; Y58-Y170 HydrophobicContact CE2-CE1 4.43Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.38Å; G166-Y170 VanDerWaalsContact O-CD2 3.24Å; G166-Y170 WeakPolarHBondContact O-CD2 3.24Å; G166-Y170 PolarHBondContact O-N 3.27Å; L167-Y170 PolarHBondContact O-N 2.9Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-N173 PolarHBondContact O-N 3.13Å; Y170-G174 PolarHBondContact O-N 3.37Å
171L95.8Very high89.9Confident12 Ų1270.5 Ų70.56%0.06336%0.362CS..Hα-helixtrans-64.8-37.1172.5-72.4168.4000112.3H2 V27 L167 R168 K175 L178H2-L171 HydrophobicContact CB-CD1 3.63Å; H2-L171 HydrophobicContact CB-CD2 4.07Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CG 4.49Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 3.92Å; L167-L171 HydrophobicContact CG-CG 4.4Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.15Å; R168-L171 PolarHBondContact O-N 3.28Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 PolarHBondContact O-N 3.42Å; L171-L178 HydrophobicContact CD2-CB 4.41Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å
172E94.7Very high89.5Confident119 Ų11972.9 Ų72.956%0.55637%0.368SS*.Hα-helixtrans-70.1-46174.5-171.259.2-151.600111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.87Å; R169-E172 PolarHBondContact O-N 3.38Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.39Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.08Å
173N94Very high89Confident36 Ų3670.4 Ų70.419%0.19335%0.354CS..Hα-helixtrans-56.6-43.8175.8-67.4-2.8000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.28Å; Q53-N173 VanDerWaalsContact NE2-CB 3.28Å; Q53-N173 PolarHBondContact NE2-OD1 3.35Å; E54-N173 PolarHBondContact OE1-ND2 3.05Å; R169-N173 PolarHBondContact O-N 3.49Å; R169-N173 PolarHBondContact O-OD1 2.92Å; Y170-N173 PolarHBondContact O-N 3.13Å
174G92.9Very high88.5Confident1 Ų174.3 Ų74.31%0.0137%0.374CS..THydrogen-bonded Turntrans-96.412.9-175.800000114.8Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.37Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.39Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.97Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 WeakPolarHBondContact O-CA 3.47Å; G174-T177 PolarHBondContact O-N 2.84Å; G174-T177 PolarHBondContact O-OG1 2.68Å; G174-L178 PolarHBondContact O-N 2.72Å
175K90.9Very high87.9Confident104 Ų10478.4 Ų78.445%0.45239%0.394SS..Hα-helixtrans-48.9-44-169-175.3174.5-172.5170.90114.1L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 PolarHBondContact O-N 3.42Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.08Å; K175-T177 PolarHBondContact O-N 3.17Å; K175-Q179 WeakPolarHBondContact O-CB 3.42Å; K175-Q179 PolarHBondContact O-N 2.84Å
176E86.2Confident87.3Confident146 Ų14677.6 Ų77.668%0.68239%0.388SS*.Hα-helixtrans-68-18-179.8-62.6-169170.300114.1G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.97Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.34Å; E176-R180 VanDerWaalsContact O-CG 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.31Å; E176-R180 VanDerWaalsContact O-CZ 3.24Å; E176-R180 PolarHBondContact O-NE 2.98Å
177T85.1Confident86.6Confident94 Ų9481.8 Ų81.858%0.57741%0.405SS*.Hα-helixtrans-111.5-38.1-176.756.10000113W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.31Å; G174-T177 WeakPolarHBondContact O-CA 3.47Å; G174-T177 PolarHBondContact O-N 2.84Å; G174-T177 PolarHBondContact O-OG1 2.68Å; K175-T177 PolarHBondContact O-N 3.17Å
178L82.9Confident85.8Confident15 Ų1587.6 Ų87.68%0.07943%0.434CS..Hα-helixtrans-87.5-25.8-173.2-62.6172.8000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.49Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; T30-L178 HydrophobicContact CG2-CD2 4.28Å; W50-L178 HydrophobicContact CD2-CD1 4.48Å; W50-L178 HydrophobicContact CH2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.33Å; L171-L178 HydrophobicContact CD2-CB 4.41Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; G174-L178 PolarHBondContact O-N 2.72Å
179Q76.2Confident85.1Confident88 Ų8885.5 Ų85.541%0.41143%0.434SS..SBendtrans-105.915.2-175.6-59.2-178.5200113.5K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.42Å; K175-Q179 PolarHBondContact O-N 2.84Å; Q179-A181 VanDerWaalsContact C-N 3.32Å
180R65.9Low84.1Confident199 Ų19982.5 Ų82.575%0.75143%0.431SS*.  trans-886.9176.3-76.4-169-176.5167.512.8114.1E176E176-R180 WeakPolarHBondContact O-CD 3.34Å; E176-R180 VanDerWaalsContact O-CG 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.31Å; E176-R180 VanDerWaalsContact O-CZ 3.24Å; E176-R180 PolarHBondContact O-NE 2.98Å
181A48.8Very low83Confident164 Ų16488.9 Ų88.9100%1.35547%0.466SS*.  trans-950178.100000111.8Q179Q179-A181 VanDerWaalsContact C-N 3.32Å

Retrieved 181 of 181 residues in 68.5 ms (Link to these results)

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