A0A060VCP4_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCP4, 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
1S93Very high97.9Very high102 Ų10236.3 Ų36.371%0.71320%0.196SC*.  0151.9040.90000107.2V102S1-V102 WeakPolarHBondContact CA-O 3.07Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.35Å
2H96.9Very high97.9Very high48 Ų4834.8 Ų34.822%0.22219%0.19CC..EExtended strand (participates in β ladder)trans-136.4163.4179.7-65.5-76.6000110.3D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.42Å; H2-D28 IonicContact CG-OD2 2.81Å; H2-D28 IonicContact ND1-OD1 3.57Å; H2-D28 IonicContact ND1-OD2 3.69Å; H2-D28 PolarHBondContact ND1-OD2 3.12Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.99Å; H2-V102 PolarHBondContact O-N 2.83Å; H2-L167 HydrophobicContact CB-CD1 4.31Å; H2-L167 HydrophobicContact CB-CD2 4.41Å; H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4.05Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.2Very high97.6Very high18 Ų1837.1 Ų37.113%0.12619%0.194CC..EExtended strand (participates in β ladder)trans-137.4150.9177.9660000112.1V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.45Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; S3-D28 PolarHBondContact N-OD1 2.96Å; S3-D28 PolarHBondContact O-N 2.75Å; S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å
4M98.6Very high97Very high0 Ų037.9 Ų37.90%020%0.203CC..EExtended strand (participates in β ladder)trans-126.5122.4167-177.9175.958.200108.4Y6 Y26 V27 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4Å; M4-Y6 HydrophobicContact CG-CE2 3.84Å; M4-Y6 HydrophobicContact SD-CE2 3.74Å; M4-Y6 PolarHBondContact SD-OH 3.32Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 WeakPolarHBondContact CA-O 3.26Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.05Å; M4-C100 PolarHBondContact N-O 3.3Å; M4-C100 PolarHBondContact O-N 3.42Å; M4-C163 HydrophobicContact CE-CB 4.22Å; M4-C163 WeakPolarHBondContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-SG 3.34Å; M4-W166 HydrophobicContact CE-CB 4.01Å; M4-W166 HydrophobicContact SD-CB 4.3Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.18Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å
5K98.7Very high96.4Very high61 Ų6141.5 Ų41.527%0.26525%0.252SS..EExtended strand (participates in β ladder)trans-132.3134.7-177.6-64.9177-175.4166.40111F7 G25 Y26 M97 D101K5-F7 HydrophobicContact CB-CE2 3.74Å; K5-F7 HydrophobicContact CB-CZ 4.12Å; K5-F7 HydrophobicContact CD-CZ 4.46Å; K5-G25 CarbonylContact O-C 3.59Å; K5-G25 WeakPolarHBondContact O-CA 3.34Å; K5-Y26 PolarHBondContact N-O 2.76Å; K5-Y26 PolarHBondContact O-N 2.83Å; K5-M97 HydrophobicContact CD-SD 4.38Å; K5-M97 HydrophobicContact CG-SD 4.39Å; K5-D101 IonicContact NZ-OD1 3.36Å
6Y98.8Very high95.8Very high4 Ų452.3 Ų52.32%0.01629%0.287CS..EExtended strand (participates in β ladder)trans-112.1139.2171.5-63-89.9000109.5M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4Å; M4-Y6 HydrophobicContact CG-CE2 3.84Å; M4-Y6 HydrophobicContact SD-CE2 3.74Å; M4-Y6 PolarHBondContact SD-OH 3.32Å; Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.29Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; Y6-F32 HydrophobicContact CE1-CE1 4.4Å; Y6-F32 AromaticContact CE1-CZ 3.84Å; Y6-F32 HydrophobicContact CE1-CZ 3.84Å; Y6-F32 AromaticContact CZ-CZ 3.86Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.25Å; Y6-V33 HydrophobicContact CE1-CG2 4.19Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; Y6-Y98 HydrophobicContact CD2-CD2 4.39Å; Y6-Y98 AromaticContact CD2-CE2 3.58Å; Y6-Y98 HydrophobicContact CD2-CE2 3.58Å; Y6-Y98 AromaticContact CD2-CZ 3.67Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.4Å; Y6-Y98 HydrophobicContact CE2-CE2 4.35Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 HydrophobicContact CG-CE2 4.15Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.98Å; Y6-Y98 PolarHBondContact O-N 2.93Å
7F98.8Very high95.3Very high80 Ų8052.9 Ų52.935%0.35131%0.308SS..EExtended strand (participates in β ladder)trans-123120.2177.7-57.8-99.9000108.9K5 A23 V24 Y26 R96 M97K5-F7 HydrophobicContact CB-CE2 3.74Å; K5-F7 HydrophobicContact CB-CZ 4.12Å; K5-F7 HydrophobicContact CD-CZ 4.46Å; F7-A23 WeakPolarHBondContact O-CA 3.33Å; F7-V24 HydrophobicContact CB-CG2 3.77Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 2.82Å; F7-V24 PolarHBondContact O-N 2.95Å; F7-Y26 AromaticContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CE2 4.26Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.43Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 3.96Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.35Å; F7-M97 HydrophobicContact CZ-CG 3.79Å
8Y98.8Very high95.2Very high3 Ų355.1 Ų55.11%0.01232%0.315CS..EExtended strand (participates in β ladder)trans-106.5142.2175.4-61.3-8.9000109.2F21 I22 A23 Y66 Q69 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.19Å; Y8-F21 HydrophobicContact CD2-CZ 4.06Å; Y8-F21 HydrophobicContact CE2-CZ 4.47Å; Y8-F21 HydrophobicContact CG-CE2 4.01Å; Y8-F21 AromaticContact CG-CZ 3.85Å; Y8-F21 HydrophobicContact CG-CZ 3.85Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.46Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.56Å; Y8-A23 HydrophobicContact CG-CB 4.43Å; Y8-Y66 HydrophobicContact CD1-CE1 4.5Å; Y8-Y66 HydrophobicContact CE1-CD1 4.07Å; Y8-Y66 AromaticContact CE1-CE1 3.47Å; Y8-Y66 HydrophobicContact CE1-CE1 3.47Å; Y8-Y66 VanDerWaalsContact CE1-CE1 3.47Å; Y8-Y66 AromaticContact CZ-CE1 3.61Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.22Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.43Å; Y8-Q69 HydrophobicContact CD2-CG 3.63Å; Y8-Q69 HydrophobicContact CE2-CB 4.44Å; Y8-Q69 HydrophobicContact CE2-CG 3.57Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; Y8-R96 PolarHBondContact N-O 2.99Å; Y8-R96 PolarHBondContact O-N 2.88Å; Y8-Y98 HydrophobicContact CD1-CE1 4.48Å; Y8-Y98 HydrophobicContact CD2-CE1 4.19Å; Y8-Y98 AromaticContact CE1-CE1 3.86Å; Y8-Y98 HydrophobicContact CE1-CE1 3.86Å; Y8-Y98 HydrophobicContact CE2-CD1 4.46Å; Y8-Y98 AromaticContact CE2-CE1 3.56Å; Y8-Y98 HydrophobicContact CE2-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CE1 3.4Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.4Å; Y8-Y98 AromaticContact CZ-CZ 3.86Å; Y8-Y98 PolarHBondContact OH-OH 3.29Å
9T98.8Very high95.2Very high29 Ų2953.5 Ų53.518%0.17831%0.307CS..EExtended strand (participates in β ladder)trans-140.5116.7175.7-59.40000108.7M11 F21 I22 T93 L94 Q95T9-M11 HydrophobicContact CG2-CE 3.95Å; T9-M11 HydrophobicContact CG2-CG 4.06Å; T9-M11 HydrophobicContact CG2-SD 4.38Å; T9-F21 WeakPolarHBondContact O-CA 3.5Å; T9-I22 PolarHBondContact N-O 3.13Å; T9-I22 PolarHBondContact O-N 3.1Å; T9-T93 HydrophobicContact CG2-CG2 3.9Å; T9-L94 CarbonylContact C-O 3.54Å; T9-L94 WeakPolarHBondContact CA-O 3.36Å; T9-Q95 HydrophobicContact CG2-CG 4Å
10A98.6Very high95.3Very high1 Ų154.7 Ų54.71%0.00831%0.306CS..EExtended strand (participates in β ladder)trans-109.1123.1173.600000109.9R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.5Å; A10-R20 WeakPolarHBondContact CA-O 3.33Å; A10-F21 HydrophobicContact CB-CD2 4.35Å; A10-D73 HydrophobicContact CB-CB 3.6Å; A10-L77 HydrophobicContact CB-CD1 3.84Å; A10-T93 CarbonylContact O-C 3.56Å; A10-T93 WeakPolarHBondContact O-CA 3.18Å; A10-L94 HydrophobicContact CB-CB 4.43Å; A10-L94 PolarHBondContact N-O 3.28Å; A10-L94 PolarHBondContact O-N 3.02Å
11M98.3Very high95.5Very high53 Ų5352.2 Ų52.226%0.26129%0.292SS..EExtended strand (participates in β ladder)trans-118.6114.4-177.1-69.6166.5-86.900109.9T9 P19 R20 I22 T93T9-M11 HydrophobicContact CG2-CE 3.95Å; T9-M11 HydrophobicContact CG2-CG 4.06Å; T9-M11 HydrophobicContact CG2-SD 4.38Å; M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.37Å; M11-P19 WeakPolarHBondContact O-CB 3.38Å; M11-R20 HydrophobicContact CB-CB 4.26Å; M11-R20 HydrophobicContact CE-CB 4.01Å; M11-R20 HydrophobicContact CE-CG 4.21Å; M11-R20 PolarHBondContact N-O 3.32Å; M11-R20 PolarHBondContact O-N 3.31Å; M11-I22 HydrophobicContact CE-CD1 3.83Å; M11-I22 HydrophobicContact CE-CG1 4.48Å; M11-T93 HydrophobicContact CG-CG2 4.02Å
12S97.1Very high95.8Very high18 Ų1848.6 Ų48.613%0.12626%0.264CS..  trans-69.5144.4176.679.80000111.1S91 H92S12-S91 PolarHBondContact O-OG 3.44Å; S12-H92 PolarHBondContact N-O 2.87Å; S12-H92 PolarHBondContact OG-N 3.01Å; S12-H92 PolarHBondContact OG-O 3.35Å
13R94.3Very high95.8Very high65 Ų6546.3 Ų46.325%0.24525%0.254CS..  trans-131.777.9-176.7-51.7178.7-172.4173.6-3111.3G15 R16 D38R13-G15 PolarHBondContact O-N 3.22Å; R13-R16 HydrophobicContact CB-CB 4.01Å; R13-R16 PolarHBondContact O-N 3.34Å; R13-D38 IonicContact CZ-OD1 3.12Å; R13-D38 IonicContact CZ-OD2 2.69Å; R13-D38 IonicContact NH1-OD1 2.79Å; R13-D38 PolarHBondContact NH1-OD1 2.74Å; R13-D38 IonicContact NH1-OD2 3.71Å; R13-D38 PolarHBondContact NH1-OD2 3.07Å; R13-D38 IonicContact NH2-OD1 3.93Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.97Å; R13-D38 PolarHBondContact NH2-OD2 2.9Å
14P89.4Confident95.9Very high48 Ų4846.3 Ų46.331%0.31225%0.253SS..THydrogen-bonded Turntrans-49.5126.4178.8-26.534.2000111.7R16 E88 G90P14-R16 PolarHBondContact O-N 3.25Å; P14-E88 WeakPolarHBondContact CB-O 3.24Å; P14-E88 WeakPolarHBondContact CG-O 3.32Å; P14-G90 WeakPolarHBondContact CG-O 3.47Å
15G87.3Confident95.9Very high92 Ų9246.3 Ų46.395%0.94825%0.253SS*.THydrogen-bonded Turntrans70.44-18000000116.3R13R13-G15 PolarHBondContact O-N 3.22Å
16R87.7Confident95.9Very high215 Ų21546.7 Ų46.781%0.81125%0.254SS*.SBendtrans-125.123.6-177.8-56.3-176.4-179.3-155.6-0.3113.7R13 P14R13-R16 HydrophobicContact CB-CB 4.01Å; R13-R16 PolarHBondContact O-N 3.34Å; P14-R16 PolarHBondContact O-N 3.25Å
17G87.8Confident95.8Very high62 Ų6246.5 Ų46.564%0.63925%0.253SS*.SBendtrans95.4-150.817500000114.1
18E92.3Very high95.7Very high92 Ų9244.6 Ų44.643%0.4325%0.246SC..SBendtrans-69.4154.7-178.6-62.9-59.8164.500112.4R74E18-R74 IonicContact OE1-CZ 2.82Å; E18-R74 IonicContact OE1-NE 2.87Å; E18-R74 IonicContact OE1-NH1 3.29Å; E18-R74 PolarHBondContact OE1-NH1 2.89Å; E18-R74 IonicContact OE1-NH2 3.87Å; E18-R74 PolarHBondContact OE1-NH2 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.33Å; E18-R74 IonicContact OE2-CZ 3.17Å; E18-R74 IonicContact OE2-NE 2.65Å; E18-R74 PolarHBondContact OE2-NE 2.76Å; E18-R74 IonicContact OE2-NH1 2.8Å; E18-R74 PolarHBondContact OE2-NH1 2.81Å; E18-R74 IonicContact OE2-NH2 3.65Å; E18-R74 PolarHBondContact OE2-NH2 2.97Å
19P95.8Very high95.5Very high26 Ų2651.9 Ų51.917%0.16929%0.285CS..PPolyproline II helixtrans-55.1142170.6-24.735.1000112M11 R74 L77M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.37Å; M11-P19 WeakPolarHBondContact O-CB 3.38Å; P19-R74 HydrophobicContact CG-CB 4.22Å; P19-R74 HydrophobicContact CG-CG 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.74Å; P19-L77 HydrophobicContact CG-CD1 3.86Å
20R97.7Very high95.4Very high77 Ų7753.3 Ų53.329%0.29129%0.294SS..EExtended strand (participates in β ladder)trans-66.8140165-158169.3-175.6170.2-10108.1A10 M11 I22 D36A10-R20 CarbonylContact C-O 3.5Å; A10-R20 WeakPolarHBondContact CA-O 3.33Å; M11-R20 HydrophobicContact CB-CB 4.26Å; M11-R20 HydrophobicContact CE-CB 4.01Å; M11-R20 HydrophobicContact CE-CG 4.21Å; M11-R20 PolarHBondContact N-O 3.32Å; M11-R20 PolarHBondContact O-N 3.31Å; R20-I22 HydrophobicContact CG-CG1 4.26Å; R20-D36 IonicContact CZ-OD1 3.71Å; R20-D36 IonicContact CZ-OD2 3.73Å; R20-D36 IonicContact NE-OD1 2.8Å; R20-D36 PolarHBondContact NE-OD1 2.72Å; R20-D36 IonicContact NE-OD2 3.84Å; R20-D36 IonicContact NH2-OD1 3.96Å; R20-D36 PolarHBondContact NH2-OD1 3.34Å; R20-D36 IonicContact NH2-OD2 2.96Å; R20-D36 PolarHBondContact NH2-OD2 3.02Å
21F98.6Very high95.4Very high3 Ų355.9 Ų55.91%0.01331%0.306CS..EExtended strand (participates in β ladder)trans-124.5125.8165.7176.5-95.6000109.9Y8 T9 A10 A23 F35 S37 Y66 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CZ 4.14Å; Y8-F21 HydrophobicContact CD2-CE2 4.19Å; Y8-F21 HydrophobicContact CD2-CZ 4.06Å; Y8-F21 HydrophobicContact CE2-CZ 4.47Å; Y8-F21 HydrophobicContact CG-CE2 4.01Å; Y8-F21 AromaticContact CG-CZ 3.85Å; Y8-F21 HydrophobicContact CG-CZ 3.85Å; T9-F21 WeakPolarHBondContact O-CA 3.5Å; A10-F21 HydrophobicContact CB-CD2 4.35Å; F21-A23 HydrophobicContact CE1-CB 3.77Å; F21-A23 HydrophobicContact CZ-CB 3.91Å; F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.3Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 3.13Å; F21-Y66 HydrophobicContact CE1-CD1 4.13Å; F21-Y66 HydrophobicContact CE1-CG 4.47Å; F21-Y66 HydrophobicContact CZ-CD1 4.35Å; F21-Q69 HydrophobicContact CE2-CB 4.4Å; F21-Q69 HydrophobicContact CE2-CG 3.79Å; F21-Q69 HydrophobicContact CZ-CB 4.03Å; F21-Q69 HydrophobicContact CZ-CG 3.75Å; F21-A70 HydrophobicContact CB-CB 3.65Å; F21-A70 HydrophobicContact CD1-CB 3.84Å; F21-A70 HydrophobicContact CD2-CB 4.28Å; F21-A70 HydrophobicContact CG-CB 3.66Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.44Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.17Å
22I98.7Very high95.4Very high25 Ų2553.3 Ų53.313%0.12829%0.293CS..EExtended strand (participates in β ladder)trans-119.7133.6172.5-63.7169.1000107.6Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.46Å; T9-I22 PolarHBondContact N-O 3.13Å; T9-I22 PolarHBondContact O-N 3.1Å; M11-I22 HydrophobicContact CE-CD1 3.83Å; M11-I22 HydrophobicContact CE-CG1 4.48Å; R20-I22 HydrophobicContact CG-CG1 4.26Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.28Å
23A98.7Very high95.5Very high0 Ų052.5 Ų52.50%029%0.287CS..EExtended strand (participates in β ladder)trans-123137.4167.100000109.9F7 Y8 F21 R34 F35 Y66F7-A23 WeakPolarHBondContact O-CA 3.33Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.56Å; Y8-A23 HydrophobicContact CG-CB 4.43Å; F21-A23 HydrophobicContact CE1-CB 3.77Å; F21-A23 HydrophobicContact CZ-CB 3.91Å; A23-R34 CarbonylContact O-C 3.43Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.44Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 3.39Å; A23-F35 PolarHBondContact O-N 3.26Å; A23-Y66 HydrophobicContact CB-CD1 3.58Å; A23-Y66 HydrophobicContact CB-CE1 3.47Å; A23-Y66 VanDerWaalsContact CB-CE1 3.47Å; A23-Y66 HydrophobicContact CB-CG 4.29Å
24V98.8Very high95.7Very high19 Ų1952.6 Ų52.612%0.11529%0.288CS..EExtended strand (participates in β ladder)trans-131.8147.3172.4-63.90000109.5Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.29Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.77Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 2.82Å; F7-V24 PolarHBondContact O-N 2.95Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; V24-Y26 HydrophobicContact CB-CE2 4.17Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; V24-V33 WeakPolarHBondContact CA-O 3.17Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.06Å
25G98.6Very high96.1Very high0 Ų050.5 Ų50.50%027%0.274CS..EExtended strand (participates in β ladder)trans-125.9140.2177.200000110.7K5 Q31 F32 V33K5-G25 CarbonylContact O-C 3.59Å; K5-G25 WeakPolarHBondContact O-CA 3.34Å; G25-Q31 WeakPolarHBondContact O-CA 3.42Å; G25-F32 WeakPolarHBondContact O-CD1 3.18Å; G25-F32 PolarHBondContact O-N 3.03Å; G25-V33 PolarHBondContact N-O 2.93Å; G25-V33 VanDerWaalsContact N-O 3.14Å; G25-V33 PolarHBondContact O-N 3.29Å
26Y98.7Very high96.6Very high69 Ų6947.3 Ų47.327%0.27124%0.235SC..EExtended strand (participates in β ladder)trans-124.4139.7178.6-71.8-99.2000110M4 K5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 WeakPolarHBondContact CA-O 3.26Å; K5-Y26 PolarHBondContact N-O 2.76Å; K5-Y26 PolarHBondContact O-N 2.83Å; F7-Y26 AromaticContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CD2 3.93Å; F7-Y26 HydrophobicContact CD2-CE2 4.26Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.43Å; V24-Y26 HydrophobicContact CB-CE2 4.17Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; Y26-T30 WeakPolarHBondContact CA-O 3.31Å; Y26-Q31 HydrophobicContact CD1-CB 3.95Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.48Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.48Å; Y26-Q31 HydrophobicContact CE1-CG 4.16Å; Y26-Q31 HydrophobicContact CE2-CB 4.36Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å
27V98.3Very high97.1Very high0 Ų038.6 Ų38.60%021%0.207CC..EExtended strand (participates in β ladder)trans-110.6120.2158.5174.10000105.8S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.45Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; V27-D29 PolarHBondContact O-N 3.14Å; V27-T30 PolarHBondContact N-O 2.92Å; V27-T30 PolarHBondContact O-N 3.3Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.91Å; V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V27-Y170 HydrophobicContact CG2-CD2 3.93Å; V27-Y170 HydrophobicContact CG2-CG 4.4Å; V27-L171 HydrophobicContact CG1-CD2 3.99Å; V27-L171 HydrophobicContact CG1-CG 4.48Å; V27-L178 HydrophobicContact CB-CD1 4.48Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å
28D96.3Very high97.5Very high40 Ų4039.4 Ų39.421%0.21420%0.197CC..THydrogen-bonded Turntrans48.3-125.2-163.7-57-38.1000110H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.47Å; H2-D28 IonicContact CE1-OD2 3.42Å; H2-D28 IonicContact CG-OD2 2.81Å; H2-D28 IonicContact ND1-OD1 3.57Å; H2-D28 IonicContact ND1-OD2 3.69Å; H2-D28 PolarHBondContact ND1-OD2 3.12Å; S3-D28 PolarHBondContact N-OD1 2.96Å; S3-D28 PolarHBondContact O-N 2.75Å
29D94.8Very high97.6Very high156 Ų15637.2 Ų37.283%0.83419%0.194SC*.THydrogen-bonded Turntrans-93.96.8179-60.4-52.8000113.4V27V27-D29 PolarHBondContact O-N 3.14Å
30T96.7Very high97.6Very high58 Ų5841.6 Ų41.636%0.35623%0.233SC..EExtended strand (participates in β ladder)trans-99.7115.1-177.2-59.10000111.3Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.31Å; V27-T30 PolarHBondContact N-O 2.92Å; V27-T30 PolarHBondContact O-N 3.3Å; T30-F32 PolarHBondContact O-N 3.48Å; T30-A48 HydrophobicContact CG2-CB 4.39Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å
31Q97.9Very high97.4Very high55 Ų5541.8 Ų41.826%0.25725%0.246SC..EExtended strand (participates in β ladder)trans-67123.3171.7-167.1-177-7.100109.8V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; G25-Q31 WeakPolarHBondContact O-CA 3.42Å; Y26-Q31 HydrophobicContact CD1-CB 3.95Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.48Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.48Å; Y26-Q31 HydrophobicContact CE1-CG 4.16Å; Y26-Q31 HydrophobicContact CE2-CB 4.36Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å; Q31-V33 PolarHBondContact NE2-O 3.49Å; Q31-V33 VanDerWaalsContact NE2-O 3.12Å; Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.33Å; Q31-R47 CarbonylContact O-C 3.6Å; Q31-R47 WeakPolarHBondContact O-CB 3.43Å
32F98Very high97.3Very high0 Ų043.4 Ų43.40%026%0.256CS..EExtended strand (participates in β ladder)trans-112.6-22.2-179.275.7-81.5000113.6Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170Y6-F32 HydrophobicContact CE1-CE1 4.4Å; Y6-F32 AromaticContact CE1-CZ 3.84Å; Y6-F32 HydrophobicContact CE1-CZ 3.84Å; Y6-F32 AromaticContact CZ-CZ 3.86Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.25Å; G25-F32 WeakPolarHBondContact O-CD1 3.18Å; G25-F32 PolarHBondContact O-N 3.03Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.91Å; T30-F32 PolarHBondContact O-N 3.48Å; F32-P46 CarbonylContact O-C 3.55Å; F32-R47 PolarHBondContact O-N 2.95Å; F32-A48 HydrophobicContact CB-CB 4.26Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.28Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4Å; F32-W50 HydrophobicContact CG-CZ3 4.28Å; F32-I51 HydrophobicContact CD2-CB 4.32Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 3.95Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-I51 HydrophobicContact CE2-CG1 4.5Å; F32-I51 WeakPolarHBondContact O-CG2 3.21Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.62Å; F32-Y170 HydrophobicContact CE2-CE2 3.62Å; F32-Y170 AromaticContact CE2-CZ 3.9Å; F32-Y170 HydrophobicContact CZ-CD2 4.1Å; F32-Y170 AromaticContact CZ-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CE2 3.66Å
33V98.4Very high97.2Very high0 Ų049.5 Ų49.50%028%0.278CS..EExtended strand (participates in β ladder)trans-142.5154.3-178.5-72.20000112.8Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.19Å; V24-V33 WeakPolarHBondContact CA-O 3.17Å; G25-V33 PolarHBondContact N-O 2.93Å; G25-V33 VanDerWaalsContact N-O 3.14Å; G25-V33 PolarHBondContact O-N 3.29Å; Q31-V33 PolarHBondContact NE2-O 3.49Å; Q31-V33 VanDerWaalsContact NE2-O 3.12Å; V33-M44 HydrophobicContact CB-CE 3.52Å; V33-M44 HydrophobicContact CB-CG 4.28Å; V33-M44 HydrophobicContact CG1-CE 3.42Å; V33-M44 VanDerWaalsContact CG1-CE 3.42Å; V33-M44 HydrophobicContact CG1-CG 4.39Å; V33-M44 HydrophobicContact CG1-SD 4.21Å; V33-M44 HydrophobicContact CG2-CE 3.58Å; V33-A45 WeakPolarHBondContact CA-O 3.39Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; V33-W59 HydrophobicContact CG1-CH2 4.18Å; V33-W59 HydrophobicContact CG1-CZ3 4.08Å
34R98.5Very high97.1Very high68 Ų6850 Ų5026%0.25728%0.28SS..EExtended strand (participates in β ladder)trans-147.4141.5172.4-176.8174.8173.487.76.1111.9A23 V24 D36 A45 R47A23-R34 CarbonylContact O-C 3.43Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.44Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.06Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 2.76Å; R34-D36 PolarHBondContact NH2-OD2 3.06Å; R34-A45 PolarHBondContact N-O 3.4Å; R34-A45 PolarHBondContact O-N 3.42Å; R34-R47 HydrophobicContact CB-CG 3.97Å
35F98.7Very high97Very high4 Ų450.5 Ų50.52%0.01829%0.287CS..EExtended strand (participates in β ladder)trans-125.5143.6165.2177.8-85.8000109.6F21 I22 A23 P42 Y66 K67F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.3Å; I22-F35 WeakPolarHBondContact CA-O 3.28Å; A23-F35 HydrophobicContact CB-CB 4.24Å; A23-F35 PolarHBondContact N-O 3.39Å; A23-F35 PolarHBondContact O-N 3.26Å; F35-P42 HydrophobicContact CE2-CB 3.94Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; F35-Y66 HydrophobicContact CB-CD2 3.83Å; F35-Y66 HydrophobicContact CB-CE2 4.35Å; F35-Y66 HydrophobicContact CB-CG 4.08Å; F35-Y66 HydrophobicContact CD2-CD2 4.21Å; F35-Y66 HydrophobicContact CD2-CG 4.41Å; F35-Y66 HydrophobicContact CG-CD2 4.13Å; F35-Y66 HydrophobicContact CG-CG 4.12Å; F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.14Å
36D98.4Very high97Very high24 Ų2452.7 Ų52.713%0.12830%0.301CS..EExtended strand (participates in β ladder)trans-139.6120.6174.6-158.2-35.7000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.71Å; R20-D36 IonicContact CZ-OD2 3.73Å; R20-D36 IonicContact NE-OD1 2.8Å; R20-D36 PolarHBondContact NE-OD1 2.72Å; R20-D36 IonicContact NE-OD2 3.84Å; R20-D36 IonicContact NH2-OD1 3.96Å; R20-D36 PolarHBondContact NH2-OD1 3.34Å; R20-D36 IonicContact NH2-OD2 2.96Å; R20-D36 PolarHBondContact NH2-OD2 3.02Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 2.76Å; R34-D36 PolarHBondContact NH2-OD2 3.06Å; D36-D38 PolarHBondContact O-N 3.22Å; D36-D38 PolarHBondContact OD1-N 2.81Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.1Å
37S97.4Very high96.9Very high33 Ų3355.9 Ų55.923%0.23131%0.313CS..THydrogen-bonded Turntrans-65.5-22-178.665.60000113.5F21 P42F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 3.13Å; S37-P42 WeakPolarHBondContact O-CG 3.21Å
38D96.1Very high96.8Very high79 Ų7956.2 Ų56.242%0.42232%0.315SS..THydrogen-bonded Turntrans-88.8-4.6-178.7-85.942.6000113.3R13 D36R13-D38 IonicContact CZ-OD1 3.12Å; R13-D38 IonicContact CZ-OD2 2.69Å; R13-D38 IonicContact NH1-OD1 2.79Å; R13-D38 PolarHBondContact NH1-OD1 2.74Å; R13-D38 IonicContact NH1-OD2 3.71Å; R13-D38 PolarHBondContact NH1-OD2 3.07Å; R13-D38 IonicContact NH2-OD1 3.93Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.97Å; R13-D38 PolarHBondContact NH2-OD2 2.9Å; D36-D38 PolarHBondContact O-N 3.22Å; D36-D38 PolarHBondContact OD1-N 2.81Å
39A95.6Very high96.8Very high45 Ų4559.3 Ų59.337%0.37234%0.338SS..SBendtrans-62147174.900000110.3D36 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.1Å; A39-S41 PolarHBondContact O-N 3.26Å; A39-S41 VanDerWaalsContact O-N 3.1Å; A39-P42 WeakPolarHBondContact O-CD 3.34Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.03Å
40A94.4Very high96.8Very high119 Ų11952.7 Ų52.798%0.98330%0.301SS*.SBendtrans-56.5-30.6178.100000112.9
41S93.9Very high96.8Very high80 Ų8050 Ų5056%0.55928%0.284SS*.SBendtrans-130.690.8169.9-173.90000108.9A39 R43A39-S41 PolarHBondContact O-N 3.26Å; A39-S41 VanDerWaalsContact O-N 3.1Å; S41-R43 PolarHBondContact O-N 2.98Å
42P95.5Very high96.6Very high37 Ų3753.2 Ų53.224%0.2430%0.299CS..  trans-64.6105.6-176.8-2334.4000111.3F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.94Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; S37-P42 WeakPolarHBondContact O-CG 3.21Å; A39-P42 WeakPolarHBondContact O-CD 3.34Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.03Å; P42-K67 VanDerWaalsContact O-CE 3.27Å; P42-K67 WeakPolarHBondContact O-CE 3.43Å
43R97.3Very high96.4Very high154 Ų15459 Ų5958%0.58133%0.326SS*.  trans-141.3151.8176.6-68.4-169.3172.4-176.9-5.5110.1S41 T63S41-R43 PolarHBondContact O-N 2.98Å; R43-T63 HydrophobicContact CB-CG2 4.38Å; R43-T63 HydrophobicContact CG-CG2 4.19Å
44M97.3Very high96.3Very high9 Ų959.5 Ų59.54%0.04433%0.328CS..  trans-66.8132.6168.5-171.4-166.2-153.700108.1V33 Y58 W59 E62 T63 Y66V33-M44 HydrophobicContact CB-CE 3.52Å; V33-M44 HydrophobicContact CB-CG 4.28Å; V33-M44 HydrophobicContact CG1-CE 3.42Å; V33-M44 VanDerWaalsContact CG1-CE 3.42Å; V33-M44 HydrophobicContact CG1-CG 4.39Å; V33-M44 HydrophobicContact CG1-SD 4.21Å; V33-M44 HydrophobicContact CG2-CE 3.58Å; M44-Y58 HydrophobicContact SD-CE1 4.24Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CB-CZ3 4.48Å; M44-W59 HydrophobicContact CG-CE3 4.11Å; M44-W59 HydrophobicContact CG-CZ3 3.9Å; M44-W59 HydrophobicContact SD-CE3 3.87Å; M44-W59 HydrophobicContact SD-CZ3 3.77Å; M44-E62 HydrophobicContact CE-CB 3.98Å; M44-E62 HydrophobicContact CE-CG 4.17Å; M44-E62 HydrophobicContact SD-CB 3.24Å; M44-E62 WeakPolarHBondContact SD-CB 3.42Å; M44-E62 HydrophobicContact SD-CG 3.87Å; M44-T63 PolarHBondContact N-OG1 3Å; M44-Y66 HydrophobicContact CB-CD2 4.14Å; M44-Y66 HydrophobicContact CB-CE2 4.12Å; M44-Y66 HydrophobicContact CE-CE2 3.56Å; M44-Y66 WeakPolarHBondContact CE-OH 3.44Å; M44-Y66 HydrophobicContact CG-CD2 4.22Å; M44-Y66 HydrophobicContact CG-CE2 3.69Å; M44-Y66 HydrophobicContact SD-CE2 3.76Å
45A96.8Very high96.2Very high31 Ų3157.9 Ų57.926%0.25633%0.333SS..EExtended strand (participates in β ladder)trans-123.7142.9-178.300000110.8V33 R34V33-A45 WeakPolarHBondContact CA-O 3.39Å; R34-A45 PolarHBondContact N-O 3.4Å; R34-A45 PolarHBondContact O-N 3.42Å
46P97.6Very high96.1Very high45 Ų4562.4 Ų62.429%0.29236%0.363SS..EExtended strand (participates in β ladder)trans-65151.1173.630.3-36.8000111.3F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.55Å; P46-I51 HydrophobicContact CB-CG2 3.52Å; P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 3.94Å; P46-W59 HydrophobicContact CB-CH2 3.77Å; P46-W59 HydrophobicContact CB-CZ2 4.14Å; P46-W59 HydrophobicContact CG-CH2 4.37Å
47R97.7Very high96Very high137 Ų13769.2 Ų69.252%0.51739%0.394SS..SBendtrans-132-1.7174.6-60.3-65.2167.3-171.4-2.6113.3Q31 F32 R34Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.33Å; Q31-R47 CarbonylContact O-C 3.6Å; Q31-R47 WeakPolarHBondContact O-CB 3.43Å; F32-R47 PolarHBondContact O-N 2.95Å; R34-R47 HydrophobicContact CB-CG 3.97Å
48A95.9Very high96Very high7 Ų768.1 Ų68.16%0.05839%0.385CS..SBendtrans-137.7145.5171.900000109.7T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.39Å; F32-A48 HydrophobicContact CB-CB 4.26Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.31Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.19Å; A48-W50 PolarHBondContact O-N 2.69Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 3.12Å
49P95.3Very high96.1Very high105 Ų10566.2 Ų66.268%0.68237%0.372SS*.G310 helixtrans-59.9-35.8-176-26.635.3000114I51 E52P49-I51 VanDerWaalsContact C-N 3.25Å; P49-I51 PolarHBondContact O-N 2.79Å; P49-E52 WeakPolarHBondContact O-CB 3.38Å; P49-E52 PolarHBondContact O-N 3.2Å; P49-E52 VanDerWaalsContact O-N 3.07Å
50W94.8Very high96.2Very high17 Ų1768 Ų686%0.06438%0.375CS..G310 helixtrans-69.2-16.4-174.956-106000114.6V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.43Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.28Å; F32-W50 HydrophobicContact CB-CZ3 4.14Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CH2 3.69Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4Å; F32-W50 HydrophobicContact CG-CZ3 4.28Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.31Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.19Å; A48-W50 PolarHBondContact O-N 2.69Å; W50-Q53 WeakPolarHBondContact O-CG 3.43Å; W50-Y170 HydrophobicContact CH2-CG 4.26Å; W50-Y170 AromaticContact CZ3-CD1 3.94Å; W50-Y170 HydrophobicContact CZ3-CD1 3.94Å; W50-Y170 AromaticContact CZ3-CG 3.83Å; W50-Y170 HydrophobicContact CZ3-CG 3.83Å; W50-N173 WeakPolarHBondContact CB-O 3.38Å; W50-N173 HydrophobicContact CE3-CB 4.26Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å
51I96.7Very high96.3Very high0 Ų068.3 Ų68.30%035%0.351CS..G310 helixtrans-85.8-17.9173.9-162.671.1000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.32Å; F32-I51 HydrophobicContact CD2-CD1 3.92Å; F32-I51 HydrophobicContact CD2-CG1 3.95Å; F32-I51 HydrophobicContact CE2-CD1 4.18Å; F32-I51 HydrophobicContact CE2-CG1 4.5Å; F32-I51 WeakPolarHBondContact O-CG2 3.21Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; P46-I51 HydrophobicContact CB-CG2 3.52Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 3.12Å; P49-I51 VanDerWaalsContact C-N 3.25Å; P49-I51 PolarHBondContact O-N 2.79Å; I51-Q53 PolarHBondContact O-N 3.47Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CG 3.33Å; I51-E54 PolarHBondContact O-N 3.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.44Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.83Å; I51-W59 HydrophobicContact CG1-CZ2 4.09Å; I51-W59 HydrophobicContact CG2-CH2 3.82Å; I51-W59 HydrophobicContact CG2-CZ2 4.19Å; I51-W59 WeakPolarHBondContact O-CZ2 3.45Å; I51-Y170 HydrophobicContact CD1-CD1 3.63Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å
52E94.9Very high96.5Very high123 Ų12365.1 Ų65.158%0.57533%0.327SS*.THydrogen-bonded Turntrans-64.6-19.8-176.9-62-176.6-177.100113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 3.94Å; P49-E52 WeakPolarHBondContact O-CB 3.38Å; P49-E52 PolarHBondContact O-N 3.2Å; P49-E52 VanDerWaalsContact O-N 3.07Å; E52-E54 PolarHBondContact O-N 3.07Å
53Q93.8Very high96.6Very high121 Ų12163.6 Ų63.657%0.56532%0.317SS*.THydrogen-bonded Turntrans-70.4-13.5174.471.7-172.44100114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.43Å; I51-Q53 PolarHBondContact O-N 3.47Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 VanDerWaalsContact NE2-CB 3.35Å; Q53-N173 PolarHBondContact NE2-ND2 2.92Å; Q53-N173 PolarHBondContact NE2-OD1 3.35Å
54E95.8Very high96.6Very high11 Ų1160.7 Ų60.75%0.05131%0.31CS..SBendtrans-65.2137174.3-69-62.415800111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.7Å; I51-E54 HydrophobicContact CG1-CG 4.16Å; I51-E54 WeakPolarHBondContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CG 3.33Å; I51-E54 PolarHBondContact O-N 3.18Å; E52-E54 PolarHBondContact O-N 3.07Å; E54-Y58 HydrophobicContact CB-CD1 3.56Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 4.03Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.18Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 HydrophobicContact CB-CZ2 4.38Å; E54-W59 PolarHBondContact O-NE1 2.84Å; E54-R169 VanDerWaalsContact CD-NH2 3.3Å; E54-R169 IonicContact OE1-CZ 3.62Å; E54-R169 IonicContact OE1-NE 3.49Å; E54-R169 PolarHBondContact OE1-NE 2.81Å; E54-R169 IonicContact OE1-NH2 2.72Å; E54-R169 PolarHBondContact OE1-NH2 2.93Å; E54-R169 VanDerWaalsContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 3.64Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 IonicContact OE2-NH2 3.39Å; E54-R169 PolarHBondContact OE2-NH2 3.13Å; E54-N173 PolarHBondContact OE1-ND2 2.7Å
55G96Very high96.6Very high35 Ų3563.2 Ų63.236%0.36132%0.321SS..  trans-71.5166.5-175.400000114E57 Y58 W59G55-E57 PolarHBondContact O-N 2.92Å; G55-Y58 WeakPolarHBondContact O-CB 3.33Å; G55-Y58 PolarHBondContact O-N 2.89Å; G55-W59 PolarHBondContact O-N 2.84Å
56P96.4Very high96.7Very high99 Ų9961.8 Ų61.864%0.64331%0.309SS*.Hα-helixtrans-57.4-34.4-178.322.6-33.5000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 2.78Å; P56-W59 PolarHBondContact O-N 2.93Å; P56-D60 PolarHBondContact O-N 3.05Å
57E97.3Very high96.7Very high166 Ų16663.5 Ų63.578%0.77631%0.312SS*.Hα-helixtrans-61-36.6177.9-64.6179.3179.100112.9G55 R61G55-E57 PolarHBondContact O-N 2.92Å; E57-R61 WeakPolarHBondContact O-CB 3.22Å; E57-R61 PolarHBondContact O-N 2.8Å
58Y96.5Very high96.7Very high10 Ų1064.5 Ų64.54%0.03932%0.315CS..Hα-helixtrans-63.2-51.4174.6167.8-91.6000110.2M44 I51 E54 G55 P56 D60 R61 E62 W166 Y170M44-Y58 HydrophobicContact SD-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.44Å; E54-Y58 HydrophobicContact CB-CD1 3.56Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 4.03Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.18Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.33Å; G55-Y58 PolarHBondContact O-N 2.89Å; P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 2.78Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 3.4Å; Y58-R61 PolarHBondContact O-N 3.24Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.25Å; Y58-E62 HydrophobicContact CE2-CG 3.84Å; Y58-E62 WeakPolarHBondContact O-CG 3.31Å; Y58-E62 PolarHBondContact O-N 3.44Å; Y58-W166 AromaticContact CD2-CH2 3.66Å; Y58-W166 HydrophobicContact CD2-CH2 3.66Å; Y58-W166 HydrophobicContact CD2-CZ2 4.44Å; Y58-W166 AromaticContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 AromaticContact CE2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CZ3 3.75Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.31Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 2.95Å
59W97.8Very high96.8Very high40 Ų4065.8 Ų65.815%0.15232%0.32CS..Hα-helixtrans-62.6-40.8-177.7-65.4112.1000112.7V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.18Å; V33-W59 HydrophobicContact CG1-CZ3 4.08Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CB-CZ3 4.48Å; M44-W59 HydrophobicContact CG-CE3 4.11Å; M44-W59 HydrophobicContact CG-CZ3 3.9Å; M44-W59 HydrophobicContact SD-CE3 3.87Å; M44-W59 HydrophobicContact SD-CZ3 3.77Å; P46-W59 HydrophobicContact CB-CH2 3.77Å; P46-W59 HydrophobicContact CB-CZ2 4.14Å; P46-W59 HydrophobicContact CG-CH2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.83Å; I51-W59 HydrophobicContact CG1-CZ2 4.09Å; I51-W59 HydrophobicContact CG2-CH2 3.82Å; I51-W59 HydrophobicContact CG2-CZ2 4.19Å; I51-W59 WeakPolarHBondContact O-CZ2 3.45Å; E54-W59 HydrophobicContact CB-CZ2 4.38Å; E54-W59 PolarHBondContact O-NE1 2.84Å; G55-W59 PolarHBondContact O-N 2.84Å; P56-W59 PolarHBondContact O-N 2.93Å; W59-T63 WeakPolarHBondContact O-CB 3.41Å; W59-T63 PolarHBondContact O-N 3.3Å; W59-T63 PolarHBondContact O-OG1 2.82Å
60D97.9Very high96.9Very high83 Ų8361.6 Ų61.644%0.44429%0.294SS..Hα-helixtrans-66.8-46.1176.5-77.8-23.8000111.1P56 Y58 T63 Q64P56-D60 PolarHBondContact O-N 3.05Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 3.4Å; D60-T63 PolarHBondContact O-N 3.45Å; D60-Q64 WeakPolarHBondContact O-CG 3.4Å; D60-Q64 PolarHBondContact O-N 3.27Å
61R97.3Very high97Very high125 Ų12565.8 Ų65.847%0.47232%0.315SS..Hα-helixtrans-61.3-49.6179-173-174.371.4-158.8-3.9111.9E57 Y58 Q64 K65E57-R61 WeakPolarHBondContact O-CB 3.22Å; E57-R61 PolarHBondContact O-N 2.8Å; Y58-R61 PolarHBondContact O-N 3.24Å; R61-Q64 PolarHBondContact O-N 2.94Å; R61-K65 PolarHBondContact O-N 2.6Å
62E97.1Very high97Very high13 Ų1369.5 Ų69.56%0.06134%0.338CS..Hα-helixtrans-68-36.1-179.7-64.4-49.6126.900111.5M44 Y58 Q64 K65 Y66M44-E62 HydrophobicContact CE-CB 3.98Å; M44-E62 HydrophobicContact CE-CG 4.17Å; M44-E62 HydrophobicContact SD-CB 3.24Å; M44-E62 WeakPolarHBondContact SD-CB 3.42Å; M44-E62 HydrophobicContact SD-CG 3.87Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.25Å; Y58-E62 HydrophobicContact CE2-CG 3.84Å; Y58-E62 WeakPolarHBondContact O-CG 3.31Å; Y58-E62 PolarHBondContact O-N 3.44Å; E62-Q64 PolarHBondContact O-N 3.01Å; E62-K65 WeakPolarHBondContact O-CB 3.31Å; E62-K65 PolarHBondContact O-N 3.45Å; E62-K65 WeakPolarHBondContact OE2-CD 3.49Å; E62-K65 IonicContact OE2-NZ 2.6Å; E62-Y66 HydrophobicContact CB-CE2 4.4Å; E62-Y66 WeakPolarHBondContact O-CD2 3.14Å; E62-Y66 PolarHBondContact O-N 3.41Å
63T98.2Very high97.2Very high4 Ų464.1 Ų64.13%0.02531%0.313CS..Hα-helixtrans-58.5-46.3171.8-67.90000111.6R43 M44 W59 D60 K65 Y66 K67R43-T63 HydrophobicContact CB-CG2 4.38Å; R43-T63 HydrophobicContact CG-CG2 4.19Å; M44-T63 PolarHBondContact N-OG1 3Å; W59-T63 WeakPolarHBondContact O-CB 3.41Å; W59-T63 PolarHBondContact O-N 3.3Å; W59-T63 PolarHBondContact O-OG1 2.82Å; D60-T63 PolarHBondContact O-N 3.45Å; T63-K65 VanDerWaalsContact C-N 3.33Å; T63-K65 PolarHBondContact O-N 3.44Å; T63-Y66 PolarHBondContact O-N 2.96Å; T63-K67 HydrophobicContact CG2-CD 4.32Å; T63-K67 WeakPolarHBondContact O-CG 3.43Å; T63-K67 PolarHBondContact O-N 3.07Å
64Q98.1Very high97.3Very high94 Ų9461 Ų6144%0.43930%0.296SS..Hα-helixtrans-65.8-36.9178-67.2-57.7-28.600112.1D60 R61 E62 K67 R68D60-Q64 WeakPolarHBondContact O-CG 3.4Å; D60-Q64 PolarHBondContact O-N 3.27Å; R61-Q64 PolarHBondContact O-N 2.94Å; E62-Q64 PolarHBondContact O-N 3.01Å; Q64-K67 PolarHBondContact O-N 3.39Å; Q64-R68 PolarHBondContact O-N 2.88Å
65K97.1Very high97.4Very high62 Ų6263.9 Ų63.927%0.2731%0.314SS..Hα-helixtrans-59.3-48173.9-177.9-174.2171.3-172.40111.4R61 E62 T63 K67 R68 Q69R61-K65 PolarHBondContact O-N 2.6Å; E62-K65 WeakPolarHBondContact O-CB 3.31Å; E62-K65 PolarHBondContact O-N 3.45Å; E62-K65 WeakPolarHBondContact OE2-CD 3.49Å; E62-K65 IonicContact OE2-NZ 2.6Å; T63-K65 VanDerWaalsContact C-N 3.33Å; T63-K65 PolarHBondContact O-N 3.44Å; K65-K67 PolarHBondContact O-N 3.03Å; K65-R68 PolarHBondContact O-N 3.04Å; K65-Q69 PolarHBondContact O-N 2.78Å
66Y97.8Very high97.4Very high1 Ų164 Ų640%0.00431%0.309CS..Hα-helixtrans-65.8-36.6177.4-68.8-50.2000113.3Y8 F21 A23 F35 M44 E62 T63 Q69 A70Y8-Y66 HydrophobicContact CD1-CE1 4.5Å; Y8-Y66 HydrophobicContact CE1-CD1 4.07Å; Y8-Y66 AromaticContact CE1-CE1 3.47Å; Y8-Y66 HydrophobicContact CE1-CE1 3.47Å; Y8-Y66 VanDerWaalsContact CE1-CE1 3.47Å; Y8-Y66 AromaticContact CZ-CE1 3.61Å; Y8-Y66 VanDerWaalsContact OH-CE1 3.22Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.43Å; F21-Y66 HydrophobicContact CE1-CD1 4.13Å; F21-Y66 HydrophobicContact CE1-CG 4.47Å; F21-Y66 HydrophobicContact CZ-CD1 4.35Å; A23-Y66 HydrophobicContact CB-CD1 3.58Å; A23-Y66 HydrophobicContact CB-CE1 3.47Å; A23-Y66 VanDerWaalsContact CB-CE1 3.47Å; A23-Y66 HydrophobicContact CB-CG 4.29Å; F35-Y66 HydrophobicContact CB-CD2 3.83Å; F35-Y66 HydrophobicContact CB-CE2 4.35Å; F35-Y66 HydrophobicContact CB-CG 4.08Å; F35-Y66 HydrophobicContact CD2-CD2 4.21Å; F35-Y66 HydrophobicContact CD2-CG 4.41Å; F35-Y66 HydrophobicContact CG-CD2 4.13Å; F35-Y66 HydrophobicContact CG-CG 4.12Å; M44-Y66 HydrophobicContact CB-CD2 4.14Å; M44-Y66 HydrophobicContact CB-CE2 4.12Å; M44-Y66 HydrophobicContact CE-CE2 3.56Å; M44-Y66 WeakPolarHBondContact CE-OH 3.44Å; M44-Y66 HydrophobicContact CG-CD2 4.22Å; M44-Y66 HydrophobicContact CG-CE2 3.69Å; M44-Y66 HydrophobicContact SD-CE2 3.76Å; E62-Y66 HydrophobicContact CB-CE2 4.4Å; E62-Y66 WeakPolarHBondContact O-CD2 3.14Å; E62-Y66 PolarHBondContact O-N 3.41Å; T63-Y66 PolarHBondContact O-N 2.96Å; Y66-Q69 PolarHBondContact O-N 2.84Å; Y66-A70 WeakPolarHBondContact O-CB 3.24Å; Y66-A70 PolarHBondContact O-N 2.93Å
67K97.8Very high97.5Very high80 Ų8059.6 Ų59.635%0.34828%0.28SS..Hα-helixtrans-62.2-41.9173.6-74.6179.4177.1-178.90112.2F35 P42 T63 Q64 K65 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.14Å; P42-K67 VanDerWaalsContact O-CE 3.27Å; P42-K67 WeakPolarHBondContact O-CE 3.43Å; T63-K67 HydrophobicContact CG2-CD 4.32Å; T63-K67 WeakPolarHBondContact O-CG 3.43Å; T63-K67 PolarHBondContact O-N 3.07Å; Q64-K67 PolarHBondContact O-N 3.39Å; K65-K67 PolarHBondContact O-N 3.03Å; K67-A70 PolarHBondContact O-N 3.06Å; K67-Q71 PolarHBondContact O-N 3.28Å
68R97.9Very high97.5Very high158 Ų15858 Ų5860%0.59627%0.267SS*.Hα-helixtrans-64.6-44.7173.7-72.9-168-64.5-101.81.6111.5Q64 K65 A70 Q71 T72Q64-R68 PolarHBondContact O-N 2.88Å; K65-R68 PolarHBondContact O-N 3.04Å; R68-A70 VanDerWaalsContact C-N 3.32Å; R68-A70 PolarHBondContact O-N 3.26Å; R68-Q71 PolarHBondContact O-N 2.73Å; R68-Q71 VanDerWaalsContact O-N 3.11Å; R68-T72 PolarHBondContact O-N 3.03Å; R68-T72 PolarHBondContact O-OG1 2.96Å
69Q97.9Very high97.5Very high34 Ų3461.1 Ų61.116%0.15928%0.284CS..Hα-helixtrans-59.3-42.5177.1-173.26753.100112.1Y8 F21 K65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.63Å; Y8-Q69 HydrophobicContact CE2-CB 4.44Å; Y8-Q69 HydrophobicContact CE2-CG 3.57Å; F21-Q69 HydrophobicContact CE2-CB 4.4Å; F21-Q69 HydrophobicContact CE2-CG 3.79Å; F21-Q69 HydrophobicContact CZ-CB 4.03Å; F21-Q69 HydrophobicContact CZ-CG 3.75Å; K65-Q69 PolarHBondContact O-N 2.78Å; Y66-Q69 PolarHBondContact O-N 2.84Å; Q69-Q71 PolarHBondContact O-N 2.76Å; Q69-T72 WeakPolarHBondContact O-CB 3.42Å; Q69-T72 PolarHBondContact O-N 3.24Å; Q69-D73 PolarHBondContact NE2-OD1 3.27Å; Q69-D73 PolarHBondContact O-N 3.23Å
70A97.6Very high97.5Very high17 Ų1759.6 Ų59.614%0.1428%0.279CS..Hα-helixtrans-58-36.6176.800000112.4F21 Y66 K67 R68 R74F21-A70 HydrophobicContact CB-CB 3.65Å; F21-A70 HydrophobicContact CD1-CB 3.84Å; F21-A70 HydrophobicContact CD2-CB 4.28Å; F21-A70 HydrophobicContact CG-CB 3.66Å; Y66-A70 WeakPolarHBondContact O-CB 3.24Å; Y66-A70 PolarHBondContact O-N 2.93Å; K67-A70 PolarHBondContact O-N 3.06Å; R68-A70 VanDerWaalsContact C-N 3.32Å; R68-A70 PolarHBondContact O-N 3.26Å; A70-R74 WeakPolarHBondContact O-CB 3.27Å; A70-R74 PolarHBondContact O-N 3.41Å; A70-R74 VanDerWaalsContact O-N 3.08Å
71Q97.4Very high97.4Very high105 Ų10558.8 Ų58.849%0.49127%0.27SS..Hα-helixtrans-71.3-40174.3-62.9-54.9-45.500112.3K67 R68 Q69 R74 V75K67-Q71 PolarHBondContact O-N 3.28Å; R68-Q71 PolarHBondContact O-N 2.73Å; R68-Q71 VanDerWaalsContact O-N 3.11Å; Q69-Q71 PolarHBondContact O-N 2.76Å; Q71-R74 WeakPolarHBondContact O-CB 3.16Å; Q71-R74 PolarHBondContact O-N 2.98Å; Q71-V75 PolarHBondContact O-N 2.8Å
72T97.4Very high97.4Very high79 Ų7954.8 Ų54.849%0.48527%0.267SS..Hα-helixtrans-59.8-48.6173.7-61.40000110.9R68 Q69 R74 V75 S76R68-T72 PolarHBondContact O-N 3.03Å; R68-T72 PolarHBondContact O-OG1 2.96Å; Q69-T72 WeakPolarHBondContact O-CB 3.42Å; Q69-T72 PolarHBondContact O-N 3.24Å; T72-R74 VanDerWaalsContact C-N 3.3Å; T72-R74 PolarHBondContact O-N 3Å; T72-V75 WeakPolarHBondContact O-CB 3.38Å; T72-V75 PolarHBondContact O-N 3.37Å; T72-S76 PolarHBondContact O-N 3.49Å; T72-S76 PolarHBondContact O-OG 3.39Å
73D97.4Very high97.5Very high9 Ų957 Ų575%0.04828%0.276CS..Hα-helixtrans-67.1-32-178-71-3.8000112.3A10 F21 Q69 V75 S76 L77 L94A10-D73 HydrophobicContact CB-CB 3.6Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.44Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.17Å; Q69-D73 PolarHBondContact NE2-OD1 3.27Å; Q69-D73 PolarHBondContact O-N 3.23Å; D73-V75 VanDerWaalsContact C-N 3.32Å; D73-V75 PolarHBondContact O-N 2.97Å; D73-S76 PolarHBondContact O-N 3.44Å; D73-L77 WeakPolarHBondContact O-CB 3.21Å; D73-L77 VanDerWaalsContact O-CG 3.32Å; D73-L77 WeakPolarHBondContact O-CG 3.27Å; D73-L77 PolarHBondContact O-N 2.91Å; D73-L94 HydrophobicContact CB-CD2 4.37Å
74R97.1Very high97.4Very high57 Ų5759.9 Ų59.922%0.21529%0.286CS..Hα-helixtrans-58.2-44.7169.7173.8-165.2174.3166.817.2111.6E18 P19 A70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 2.82Å; E18-R74 IonicContact OE1-NE 2.87Å; E18-R74 IonicContact OE1-NH1 3.29Å; E18-R74 PolarHBondContact OE1-NH1 2.89Å; E18-R74 IonicContact OE1-NH2 3.87Å; E18-R74 PolarHBondContact OE1-NH2 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.33Å; E18-R74 IonicContact OE2-CZ 3.17Å; E18-R74 IonicContact OE2-NE 2.65Å; E18-R74 PolarHBondContact OE2-NE 2.76Å; E18-R74 IonicContact OE2-NH1 2.8Å; E18-R74 PolarHBondContact OE2-NH1 2.81Å; E18-R74 IonicContact OE2-NH2 3.65Å; E18-R74 PolarHBondContact OE2-NH2 2.97Å; P19-R74 HydrophobicContact CG-CB 4.22Å; P19-R74 HydrophobicContact CG-CG 4.12Å; A70-R74 WeakPolarHBondContact O-CB 3.27Å; A70-R74 PolarHBondContact O-N 3.41Å; A70-R74 VanDerWaalsContact O-N 3.08Å; Q71-R74 WeakPolarHBondContact O-CB 3.16Å; Q71-R74 PolarHBondContact O-N 2.98Å; T72-R74 VanDerWaalsContact C-N 3.3Å; T72-R74 PolarHBondContact O-N 3Å; R74-R78 VanDerWaalsContact NE-NH2 3.13Å; R74-R78 PolarHBondContact O-N 3.28Å
75V97.1Very high97.4Very high71 Ų7162.6 Ų62.643%0.4330%0.304SS..Hα-helixtrans-69.2-42.3177.2175.60000110.3Q71 T72 D73 L77 R78 N79Q71-V75 PolarHBondContact O-N 2.8Å; T72-V75 WeakPolarHBondContact O-CB 3.38Å; T72-V75 PolarHBondContact O-N 3.37Å; D73-V75 VanDerWaalsContact C-N 3.32Å; D73-V75 PolarHBondContact O-N 2.97Å; V75-L77 PolarHBondContact O-N 3.2Å; V75-R78 WeakPolarHBondContact O-CB 3.47Å; V75-R78 PolarHBondContact O-N 3.28Å; V75-R78 VanDerWaalsContact O-N 3.13Å; V75-N79 PolarHBondContact O-N 2.91Å
76S97.6Very high97.4Very high36 Ų3662.4 Ų62.425%0.25230%0.304SS..Hα-helixtrans-58.1-45.3176.2-610000112.1T72 D73 R78 N79 L80T72-S76 PolarHBondContact O-N 3.49Å; T72-S76 PolarHBondContact O-OG 3.39Å; D73-S76 PolarHBondContact O-N 3.44Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.82Å; S76-N79 PolarHBondContact O-N 2.78Å; S76-N79 VanDerWaalsContact O-N 3.15Å; S76-L80 WeakPolarHBondContact O-CB 3.4Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.28Å; S76-L80 PolarHBondContact O-N 3.1Å
77L97.9Very high97.2Very high8 Ų866.1 Ų66.14%0.04233%0.33CS..Hα-helixtrans-57.1-40.2175.3-78.7167.8000112.4A10 P19 D73 V75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.84Å; P19-L77 HydrophobicContact CB-CD1 3.74Å; P19-L77 HydrophobicContact CG-CD1 3.86Å; D73-L77 WeakPolarHBondContact O-CB 3.21Å; D73-L77 VanDerWaalsContact O-CG 3.32Å; D73-L77 WeakPolarHBondContact O-CG 3.27Å; D73-L77 PolarHBondContact O-N 2.91Å; V75-L77 PolarHBondContact O-N 3.2Å; L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 2.78Å; L77-H92 HydrophobicContact CD2-CB 4.31Å; L77-L94 HydrophobicContact CD2-CB 3.66Å; L77-L94 HydrophobicContact CG-CB 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.07Å
78R96Very high96.9Very high133 Ų13369 Ų6950%0.50235%0.345SS..Hα-helixtrans-67.1-43176-70175.5178.5166-1.4112R74 V75 S76 G82R74-R78 VanDerWaalsContact NE-NH2 3.13Å; R74-R78 PolarHBondContact O-N 3.28Å; V75-R78 WeakPolarHBondContact O-CB 3.47Å; V75-R78 PolarHBondContact O-N 3.28Å; V75-R78 VanDerWaalsContact O-N 3.13Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.82Å; R78-G82 PolarHBondContact O-N 2.82Å; R78-G82 VanDerWaalsContact O-N 3.17Å
79N97.1Very high96.6Very high75 Ų7565.5 Ų65.540%0.40135%0.35SS..Hα-helixtrans-64.3-46.8178.5-69.8-19.4000111.3V75 S76 G82 Y83V75-N79 PolarHBondContact O-N 2.91Å; S76-N79 PolarHBondContact O-N 2.78Å; S76-N79 VanDerWaalsContact O-N 3.15Å; N79-G82 CarbonylContact O-C 3.53Å; N79-G82 WeakPolarHBondContact O-CA 3.3Å; N79-G82 PolarHBondContact O-N 2.85Å; N79-G82 VanDerWaalsContact O-N 3.1Å; N79-Y83 HydrophobicContact CB-CE2 4.49Å; N79-Y83 WeakPolarHBondContact O-CD1 3.11Å; N79-Y83 PolarHBondContact O-N 2.84Å
80L97.9Very high96.3Very high7 Ų764.9 Ų64.94%0.03735%0.352CS..Hα-helixtrans-60.5-47.9178.8-70.7167.7000111.1S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.4Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.28Å; S76-L80 PolarHBondContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 3.29Å; L80-Y83 PolarHBondContact O-N 2.82Å; L80-Y84 HydrophobicContact CD2-CE2 4.29Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.42Å; L80-Y84 PolarHBondContact O-N 2.89Å; L80-L94 HydrophobicContact CD1-CD1 3.79Å; L80-L94 HydrophobicContact CD1-CD2 4.1Å; L80-L94 HydrophobicContact CD1-CG 4.37Å; L80-Y117 HydrophobicContact CB-CD1 4.44Å; L80-Y117 HydrophobicContact CB-CD2 4.14Å; L80-Y117 HydrophobicContact CB-CE1 4.11Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.45Å; L80-Y117 HydrophobicContact CD1-CD2 3.57Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.06Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.69Å; L80-Y122 HydrophobicContact CD2-CE2 3.5Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.05Å
81R96.8Very high96.2Very high66 Ų6667.9 Ų67.925%0.24937%0.373CS..Hα-helixtrans-52-42.6173.3-172.3-17267.7164.111.4111.9L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 2.78Å; R81-N85 PolarHBondContact O-N 2.79Å; R81-N85 VanDerWaalsContact O-N 3.16Å; R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.49Å; R81-Q86 PolarHBondContact O-N 2.04Å; R81-E88 IonicContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact NH1-CG 3.32Å; R81-E88 IonicContact NH1-OE1 3.05Å; R81-E88 PolarHBondContact NH1-OE1 2.7Å; R81-E88 IonicContact NH2-OE1 2.73Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å
82G97.1Very high96.2Very high41 Ų4163.6 Ų63.642%0.42335%0.352SS..Hα-helixtrans-65.6-46175.100000113.4R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.82Å; R78-G82 VanDerWaalsContact O-N 3.17Å; N79-G82 CarbonylContact O-C 3.53Å; N79-G82 WeakPolarHBondContact O-CA 3.3Å; N79-G82 PolarHBondContact O-N 2.85Å; N79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 3.29Å; G82-Y84 PolarHBondContact O-N 2.95Å; G82-N85 PolarHBondContact O-N 2.84Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 3.06Å
83Y97.8Very high96.3Very high59 Ų5961.6 Ų61.623%0.23134%0.34CS..Hα-helixtrans-61.3-34.5179.3-63.8-12.9000112.7N79 L80 I141 K145N79-Y83 HydrophobicContact CB-CE2 4.49Å; N79-Y83 WeakPolarHBondContact O-CD1 3.11Å; N79-Y83 PolarHBondContact O-N 2.84Å; L80-Y83 PolarHBondContact O-N 2.82Å; Y83-I141 HydrophobicContact CD1-CD1 4.13Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4.22Å; Y83-I141 HydrophobicContact CE2-CB 4.29Å; Y83-I141 HydrophobicContact CE2-CG2 3.96Å; Y83-I141 HydrophobicContact CG-CD1 4.09Å; Y83-K145 PolarHBondContact OH-NZ 2.79Å
84Y97.8Very high96.4Very high65 Ų6561.7 Ų61.726%0.25534%0.341SS..THydrogen-bonded Turntrans-91.94.3177.8-70.2-74.9000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.29Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.42Å; L80-Y84 PolarHBondContact O-N 2.89Å; G82-Y84 PolarHBondContact O-N 2.95Å; Y84-Q86 PolarHBondContact O-N 3.06Å; Y84-Y117 AromaticContact CD2-CD1 3.77Å; Y84-Y117 HydrophobicContact CD2-CD1 3.77Å; Y84-Y117 AromaticContact CD2-CE1 3.59Å; Y84-Y117 HydrophobicContact CD2-CE1 3.59Å; Y84-Y117 AromaticContact CE2-CD1 3.59Å; Y84-Y117 HydrophobicContact CE2-CD1 3.59Å; Y84-Y117 AromaticContact CE2-CE1 3.93Å; Y84-Y117 HydrophobicContact CE2-CE1 3.93Å; Y84-Y117 HydrophobicContact CG-CE1 4.41Å; Y84-Y122 HydrophobicContact CE2-CD2 4.33Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.18Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.38Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.96Å; Y84-D136 VanDerWaalsContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 3.29Å; Y84-A138 HydrophobicContact CD1-CB 4.09Å; Y84-A138 HydrophobicContact CD2-CB 4.37Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 HydrophobicContact CG-CB 4.46Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å
85N96.8Very high96.4Very high152 Ų15262.8 Ų62.881%0.81335%0.348SS*.THydrogen-bonded Turntrans50.538.9-176.7-60.9-51.7000113.4R81 G82R81-N85 PolarHBondContact O-N 2.79Å; R81-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-N 2.84Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 3.06Å
86Q96.9Very high96.5Very high58 Ų5860.9 Ų60.927%0.27133%0.333SS..  trans-84.9150.3-176.8-69.8169.3-34.600111.7R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.49Å; R81-Q86 PolarHBondContact O-N 2.04Å; Y84-Q86 PolarHBondContact O-N 3.06Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 3.38Å; Q86-H92 PolarHBondContact OE1-ND1 2.85Å; Q86-Y117 PolarHBondContact OE1-OH 3.48Å; Q86-D118 PolarHBondContact NE2-OD2 2.83Å
87S94.9Very high96.6Very high78 Ų7860.7 Ų60.755%0.54533%0.329SS..  trans-68.5154.7-178.477.60000113.2A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.95Å; S87-G90 PolarHBondContact O-N 3.2Å; S87-G90 PolarHBondContact OG-N 2.9Å
88E90.5Very high96.6Very high141 Ų14160.5 Ų60.566%0.65933%0.327SS*.THydrogen-bonded Turntrans-68.3-24.3177.7-56.7-144.1116.500114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.24Å; P14-E88 WeakPolarHBondContact CG-O 3.32Å; R81-E88 IonicContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact CZ-OE1 3.3Å; R81-E88 VanDerWaalsContact NH1-CG 3.32Å; R81-E88 IonicContact NH1-OE1 3.05Å; R81-E88 PolarHBondContact NH1-OE1 2.7Å; R81-E88 IonicContact NH2-OE1 2.73Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.74Å
89A91.3Very high96.7Very high85 Ų8554.1 Ų54.170%0.70230%0.304SS*.THydrogen-bonded Turntrans-78.7-10.3179.600000113.1S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 2.95Å
90G92.1Very high96.8Very high20 Ų2050.6 Ų50.621%0.20628%0.284CS..  trans-74.2132.4179.500000112.6P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.47Å; S87-G90 PolarHBondContact O-N 3.2Å; S87-G90 PolarHBondContact OG-N 2.9Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.74Å; G90-H92 PolarHBondContact O-CD2 3.14Å; G90-H92 VanDerWaalsContact O-CD2 3.22Å
91S95.6Very high96.8Very high81 Ų8151.6 Ų51.657%0.56629%0.29SS*.  trans-87.3133.1167.2-176.60000108.9S12S12-S91 PolarHBondContact O-OG 3.44Å
92H98.1Very high96.9Very high14 Ų1448.6 Ų48.67%0.06528%0.279CS..  trans-133148.4-172-63.2-69.3000110.5S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.87Å; S12-H92 PolarHBondContact OG-N 3.01Å; S12-H92 PolarHBondContact OG-O 3.35Å; L77-H92 HydrophobicContact CD2-CB 4.31Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 3.38Å; Q86-H92 PolarHBondContact OE1-ND1 2.85Å; G90-H92 PolarHBondContact O-CD2 3.14Å; G90-H92 VanDerWaalsContact O-CD2 3.22Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.45Å; H92-Y117 AromaticContact CG-CZ 3.94Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 3.5Å; H92-D118 WeakPolarHBondContact CA-OD1 3.29Å; H92-D118 IonicContact CE1-OD2 3.03Å; H92-D118 IonicContact CG-OD1 2.94Å; H92-D118 IonicContact CG-OD2 3.05Å; H92-D118 IonicContact ND1-OD1 2.76Å; H92-D118 IonicContact ND1-OD2 3.59Å; H92-D118 PolarHBondContact ND1-OD2 3.39Å
93T98.6Very high96.9Very high38 Ų3847 Ų4723%0.23326%0.263CS..EExtended strand (participates in β ladder)trans-123.9123.7-177.6-58.90000110.2T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.9Å; A10-T93 CarbonylContact O-C 3.56Å; A10-T93 WeakPolarHBondContact O-CA 3.18Å; M11-T93 HydrophobicContact CG-CG2 4.02Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 WeakPolarHBondContact O-CD2 3.45Å; T93-D118 PolarHBondContact N-OD1 3.22Å; T93-D118 PolarHBondContact O-N 3.27Å
94L98.8Very high96.7Very high11 Ų1150.4 Ų50.46%0.05829%0.292CS..EExtended strand (participates in β ladder)trans-106.5125.9170.3173.761.1000108.1T9 A10 D73 L77 L80 Y117T9-L94 CarbonylContact C-O 3.54Å; T9-L94 WeakPolarHBondContact CA-O 3.36Å; A10-L94 HydrophobicContact CB-CB 4.43Å; A10-L94 PolarHBondContact N-O 3.28Å; A10-L94 PolarHBondContact O-N 3.02Å; D73-L94 HydrophobicContact CB-CD2 4.37Å; L77-L94 HydrophobicContact CD2-CB 3.66Å; L77-L94 HydrophobicContact CG-CB 4.1Å; L80-L94 HydrophobicContact CD1-CD1 3.79Å; L80-L94 HydrophobicContact CD1-CD2 4.1Å; L80-L94 HydrophobicContact CD1-CG 4.37Å; L94-Y117 HydrophobicContact CB-CD2 4.47Å
95Q98.8Very high96.5Very high80 Ų8051.8 Ų51.837%0.37430%0.304SS..EExtended strand (participates in β ladder)trans-119.9146.3176.6-65.3175.2-76.600109.7Y8 T9 T93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; T9-Q95 HydrophobicContact CG2-CG 4Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; Q95-S115 CarbonylContact O-C 3.55Å; Q95-S115 WeakPolarHBondContact O-CA 3Å; Q95-A116 HydrophobicContact CB-CB 4.42Å; Q95-A116 PolarHBondContact N-O 3.46Å; Q95-A116 PolarHBondContact O-N 3.48Å
96R98.6Very high96.3Very high31 Ų3145.2 Ų45.212%0.11727%0.272CS..EExtended strand (participates in β ladder)trans-137.1134173.1-172.8-175.8-171.6174.116.2110F7 Y8 D113 Q114F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3Å; Y8-R96 PolarHBondContact N-O 2.99Å; Y8-R96 PolarHBondContact O-N 2.88Å; R96-D113 IonicContact CZ-OD1 2.99Å; R96-D113 IonicContact CZ-OD2 3.73Å; R96-D113 IonicContact NE-OD1 3.62Å; R96-D113 PolarHBondContact NE-OD1 3.49Å; R96-D113 IonicContact NE-OD2 3.84Å; R96-D113 IonicContact NH2-OD1 3.82Å; R96-D113 PolarHBondContact NH2-OD1 2.83Å; R96-D113 IonicContact NH2-OD2 2.82Å; R96-D113 PolarHBondContact NH2-OD2 3.36Å; R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.5Å
97M98.6Very high96.3Very high31 Ų3150.5 Ų50.515%0.15329%0.29CS..EExtended strand (participates in β ladder)trans-119.2127.9168.5-175.8-77.5-63.200108.4K5 Y6 F7 H112 D113 Q114K5-M97 HydrophobicContact CD-SD 4.38Å; K5-M97 HydrophobicContact CG-SD 4.39Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 3.96Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.35Å; F7-M97 HydrophobicContact CZ-CG 3.79Å; M97-H112 HydrophobicContact CE-CB 3.86Å; M97-H112 HydrophobicContact SD-CB 3.95Å; M97-D113 CarbonylContact O-C 3.58Å; M97-D113 WeakPolarHBondContact O-CA 3.21Å; M97-Q114 HydrophobicContact CE-CG 4.33Å; M97-Q114 PolarHBondContact N-O 3.31Å; M97-Q114 PolarHBondContact O-N 2.81Å
98Y98.7Very high96.4Very high4 Ų449.2 Ų49.22%0.01628%0.276CS..EExtended strand (participates in β ladder)trans-143.4156172.173.1-87.4000110.2Y6 Y8 H112 W155 Y158Y6-Y98 HydrophobicContact CD2-CD2 4.39Å; Y6-Y98 AromaticContact CD2-CE2 3.58Å; Y6-Y98 HydrophobicContact CD2-CE2 3.58Å; Y6-Y98 AromaticContact CD2-CZ 3.67Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.4Å; Y6-Y98 HydrophobicContact CE2-CE2 4.35Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 HydrophobicContact CG-CE2 4.15Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.98Å; Y6-Y98 PolarHBondContact O-N 2.93Å; Y8-Y98 HydrophobicContact CD1-CE1 4.48Å; Y8-Y98 HydrophobicContact CD2-CE1 4.19Å; Y8-Y98 AromaticContact CE1-CE1 3.86Å; Y8-Y98 HydrophobicContact CE1-CE1 3.86Å; Y8-Y98 HydrophobicContact CE2-CD1 4.46Å; Y8-Y98 AromaticContact CE2-CE1 3.56Å; Y8-Y98 HydrophobicContact CE2-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CE1 3.4Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.4Å; Y8-Y98 AromaticContact CZ-CZ 3.86Å; Y8-Y98 PolarHBondContact OH-OH 3.29Å; Y98-H112 CarbonylContact C-O 3.46Å; Y98-H112 WeakPolarHBondContact CA-O 3.17Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.44Å; Y98-W155 HydrophobicContact CD2-CH2 4.26Å; Y98-W155 AromaticContact CD2-CZ3 3.76Å; Y98-W155 HydrophobicContact CD2-CZ3 3.76Å; Y98-W155 HydrophobicContact CE2-CZ3 4.42Å; Y98-W155 HydrophobicContact CG-CH2 4.25Å; Y98-W155 AromaticContact CG-CZ3 3.95Å; Y98-W155 HydrophobicContact CG-CZ3 3.95Å; Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.83Å; Y98-Y158 HydrophobicContact CE2-CE1 3.83Å
99G98.6Very high96.8Very high0 Ų048.3 Ų48.30%028%0.275CS..EExtended strand (participates in β ladder)trans164.8-178.4-173.300000113.5M4 H112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.05Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 PolarHBondContact O-N 3.2Å; G99-L159 WeakPolarHBondContact O-CD2 3.4Å
100C98.7Very high97.1Very high0 Ų048.2 Ų48.20%026%0.257CS..EExtended strand (participates in β ladder)trans-136146.5178.553.40000110.9S3 M4 L108 R110 L159 C163S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; M4-C100 PolarHBondContact N-O 3.3Å; M4-C100 PolarHBondContact O-N 3.42Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.51Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.47Å; C100-L159 HydrophobicContact CB-CD2 4.49Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 3.43Å; C100-C163 WeakPolarHBondContact SG-CB 3.45Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.99Å
101D98.5Very high97.4Very high29 Ų2947.6 Ų47.616%0.15525%0.25CS..EExtended strand (participates in β ladder)trans-105.8139.5167.8-52.9-37.1000108.4H2 S3 K5 L109 R110 H112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; K5-D101 IonicContact NZ-OD1 3.36Å; D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 WeakPolarHBondContact O-CB 3.26Å; D101-L109 PolarHBondContact O-N 2.81Å; D101-R110 HydrophobicContact CB-CB 4.24Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 2.83Å; D101-H112 IonicContact OD1-NE2 3.18Å; D101-H112 IonicContact OD2-CD2 3.03Å; D101-H112 IonicContact OD2-CE1 3.95Å; D101-H112 IonicContact OD2-NE2 3.35Å; D101-H112 PolarHBondContact OD2-NE2 3.06Å
102V98.1Very high97.5Very high3 Ų344.6 Ų44.62%0.01823%0.227CC..EExtended strand (participates in β ladder)trans-119.1140.4176.6-62.70000111.7S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.07Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.35Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.99Å; H2-V102 PolarHBondContact O-N 2.83Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.37Å; V102-R107 WeakPolarHBondContact CB-O 3.47Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.06Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; V102-L167 HydrophobicContact CB-CD2 4.3Å; V102-L167 HydrophobicContact CG1-CD2 3.88Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G96.7Very high97.6Very high8 Ų844 Ų448%0.08222%0.224CC..  trans-70.8174.2175.400000112.8D105 G106 R107G103-D105 PolarHBondContact O-N 2.8Å; G103-G106 WeakPolarHBondContact O-CA 3.1Å; G103-G106 PolarHBondContact O-N 2.65Å; G103-R107 PolarHBondContact N-O 3.4Å
104P93.9Very high97.6Very high130 Ų13046 Ų4684%0.84423%0.231SC*.THydrogen-bonded Turntrans-59.8-25.3174.2-22.533.8000114G106P104-G106 PolarHBondContact O-N 3.42Å
105D93.8Very high97.6Very high93 Ų9346.1 Ų46.150%0.49723%0.233SC..THydrogen-bonded Turntrans-81.43.4174.171.8-20.5000113G103 R107G103-D105 PolarHBondContact O-N 2.8Å; D105-R107 PolarHBondContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.17Å; D105-R107 PolarHBondContact OD1-N 3.37Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.48Å; D105-R107 VanDerWaalsContact OD2-CG 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.49Å; D105-R107 IonicContact OD2-CZ 3.41Å; D105-R107 IonicContact OD2-NE 3.27Å; D105-R107 IonicContact OD2-NH1 2.82Å; D105-R107 PolarHBondContact OD2-NH1 3.32Å
106G92.7Very high97.6Very high15 Ų1543.2 Ų43.216%0.15522%0.223CC..SBendtrans73.42.9-179.500000114.5G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.1Å; G103-G106 PolarHBondContact O-N 2.65Å; P104-G106 PolarHBondContact O-N 3.42Å; G106-V164 WeakPolarHBondContact O-CG1 3.47Å; G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.29Å; G106-R168 PolarHBondContact O-NE 3.1Å; G106-R168 PolarHBondContact O-NH2 2.86Å
107R96.4Very high97.6Very high169 Ų16942.2 Ų42.264%0.63822%0.219SC*.SBendtrans-80.1156.6178-66.2-170.7175.4104.2-5.3111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.37Å; V102-R107 WeakPolarHBondContact CB-O 3.47Å; G103-R107 PolarHBondContact N-O 3.4Å; D105-R107 PolarHBondContact O-N 3.14Å; D105-R107 WeakPolarHBondContact OD1-CB 3.17Å; D105-R107 PolarHBondContact OD1-N 3.37Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.48Å; D105-R107 VanDerWaalsContact OD2-CG 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.49Å; D105-R107 IonicContact OD2-CZ 3.41Å; D105-R107 IonicContact OD2-NE 3.27Å; D105-R107 IonicContact OD2-NH1 2.82Å; D105-R107 PolarHBondContact OD2-NH1 3.32Å; R107-L109 PolarHBondContact O-N 3.35Å
108L98.1Very high97.5Very high50 Ų5043.7 Ų43.726%0.26223%0.228SC..EExtended strand (participates in β ladder)trans-56.3123.1173.1-176.768.7000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.13Å; L108-L129 HydrophobicContact CD2-CD1 4.05Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.61Å; L108-V164 HydrophobicContact CB-CG2 3.97Å; L108-V164 HydrophobicContact CD1-CG2 4.08Å
109L97.9Very high97.5Very high122 Ų12246.4 Ų46.464%0.63926%0.257SS*.EExtended strand (participates in β ladder)trans-96.8-42.1171.7179.663.5000110.5D101 R107D101-L109 HydrophobicContact CB-CB 4.42Å; D101-L109 WeakPolarHBondContact O-CB 3.26Å; D101-L109 PolarHBondContact O-N 2.81Å; R107-L109 PolarHBondContact O-N 3.35Å
110R98Very high97.5Very high83 Ų8354.1 Ų54.131%0.31329%0.291SS..EExtended strand (participates in β ladder)trans-155.1136-179-174.4177.7-17598.31.3111.5C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.51Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.47Å; D101-R110 HydrophobicContact CB-CB 4.24Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 2.83Å; L108-R110 WeakPolarHBondContact CD1-O 3.13Å; R110-H112 WeakPolarHBondContact CD-CE1 3.42Å; R110-H112 PolarHBondContact NE-CE1 2.86Å; R110-H112 VanDerWaalsContact NE-CE1 3.28Å; R110-E127 IonicContact CZ-OE1 3.72Å; R110-E127 IonicContact NH1-OE1 2.63Å; R110-E127 PolarHBondContact NH1-OE1 3.36Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 PolarHBondContact NH1-OE2 2.81Å; R110-E127 IonicContact NH2-OE1 2.68Å; R110-E127 PolarHBondContact NH2-OE1 3.08Å
111G98.5Very high97.5Very high7 Ų760.6 Ų60.67%0.07233%0.325CS..EExtended strand (participates in β ladder)trans-101.3149.5168.100000111.6
112H98.4Very high97.5Very high18 Ų1859.6 Ų59.68%0.08332%0.319CS..EExtended strand (participates in β ladder)trans-132.7136.6-179.3-55.6-93.9000110.6M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.86Å; M97-H112 HydrophobicContact SD-CB 3.95Å; Y98-H112 CarbonylContact C-O 3.46Å; Y98-H112 WeakPolarHBondContact CA-O 3.17Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.44Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 PolarHBondContact O-N 3.2Å; D101-H112 IonicContact OD1-NE2 3.18Å; D101-H112 IonicContact OD2-CD2 3.03Å; D101-H112 IonicContact OD2-CE1 3.95Å; D101-H112 IonicContact OD2-NE2 3.35Å; D101-H112 PolarHBondContact OD2-NE2 3.06Å; R110-H112 WeakPolarHBondContact CD-CE1 3.42Å; R110-H112 PolarHBondContact NE-CE1 2.86Å; R110-H112 VanDerWaalsContact NE-CE1 3.28Å
113D98.5Very high97.5Very high1 Ų159.7 Ų59.71%0.00532%0.32CS..EExtended strand (participates in β ladder)trans-153.7111161.7-178.114.5000108.8R96 M97 A124 L125 W132 W155R96-D113 IonicContact CZ-OD1 2.99Å; R96-D113 IonicContact CZ-OD2 3.73Å; R96-D113 IonicContact NE-OD1 3.62Å; R96-D113 PolarHBondContact NE-OD1 3.49Å; R96-D113 IonicContact NE-OD2 3.84Å; R96-D113 IonicContact NH2-OD1 3.82Å; R96-D113 PolarHBondContact NH2-OD1 2.83Å; R96-D113 IonicContact NH2-OD2 2.82Å; R96-D113 PolarHBondContact NH2-OD2 3.36Å; M97-D113 CarbonylContact O-C 3.58Å; M97-D113 WeakPolarHBondContact O-CA 3.21Å; D113-A124 WeakPolarHBondContact O-CA 3.35Å; D113-L125 HydrophobicContact CB-CB 3.99Å; D113-L125 HydrophobicContact CB-CD2 4.27Å; D113-L125 PolarHBondContact O-N 3.23Å; D113-W132 WeakPolarHBondContact OD2-CH2 3.37Å; D113-W155 HydrophobicContact CB-CD2 4.41Å; D113-W155 HydrophobicContact CB-CE3 4.31Å; D113-W155 PolarHBondContact OD2-NE1 2.91Å
114Q98.5Very high97.6Very high80 Ų8060.5 Ų60.537%0.37433%0.326SS..EExtended strand (participates in β ladder)trans-138.6136-172.6-59.3-178.9-17.100109.4R96 M97 A124R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.5Å; M97-Q114 HydrophobicContact CE-CG 4.33Å; M97-Q114 PolarHBondContact N-O 3.31Å; M97-Q114 PolarHBondContact O-N 2.81Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.85Å
115S98.6Very high97.8Very high15 Ų1554.9 Ų54.911%0.10529%0.288CS..EExtended strand (participates in β ladder)trans-122143.7175.4-58.90000111Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.55Å; Q95-S115 WeakPolarHBondContact O-CA 3Å; S115-Y122 WeakPolarHBondContact O-CA 3.26Å; S115-Y122 WeakPolarHBondContact O-CB 3.49Å; S115-Y122 PolarHBondContact O-N 3.45Å; S115-I123 PolarHBondContact N-O 2.81Å; S115-I123 PolarHBondContact O-N 3.03Å
116A98.8Very high98.1Very high18 Ų1852.5 Ų52.515%0.14928%0.276CS..EExtended strand (participates in β ladder)trans-127.4145175.700000110.1Q95 K120Q95-A116 HydrophobicContact CB-CB 4.42Å; Q95-A116 PolarHBondContact N-O 3.46Å; Q95-A116 PolarHBondContact O-N 3.48Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.18Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.49Å
117Y98.8Very high98.3Very high10 Ų1058.4 Ų58.44%0.03930%0.299CS..EExtended strand (participates in β ladder)trans-126.2127177.9-174.8-117.1000109.9L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.07Å; L80-Y117 HydrophobicContact CB-CD1 4.44Å; L80-Y117 HydrophobicContact CB-CD2 4.14Å; L80-Y117 HydrophobicContact CB-CE1 4.11Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.45Å; L80-Y117 HydrophobicContact CD1-CD2 3.57Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.06Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.77Å; Y84-Y117 HydrophobicContact CD2-CD1 3.77Å; Y84-Y117 AromaticContact CD2-CE1 3.59Å; Y84-Y117 HydrophobicContact CD2-CE1 3.59Å; Y84-Y117 AromaticContact CE2-CD1 3.59Å; Y84-Y117 HydrophobicContact CE2-CD1 3.59Å; Y84-Y117 AromaticContact CE2-CE1 3.93Å; Y84-Y117 HydrophobicContact CE2-CE1 3.93Å; Y84-Y117 HydrophobicContact CG-CE1 4.41Å; Q86-Y117 PolarHBondContact OE1-OH 3.48Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.45Å; H92-Y117 AromaticContact CG-CZ 3.94Å; H92-Y117 AromaticContact ND1-CZ 3.94Å; H92-Y117 PolarHBondContact ND1-OH 3.5Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 WeakPolarHBondContact O-CD2 3.45Å; L94-Y117 HydrophobicContact CB-CD2 4.47Å; Y117-G119 PolarHBondContact O-N 3.39Å; Y117-K120 PolarHBondContact N-O 3.03Å; Y117-K120 PolarHBondContact O-N 2.8Å
118D98.2Very high98.3Very high63 Ų6354 Ų5434%0.33729%0.288SS..THydrogen-bonded Turntrans50.339.2-174.4-66-22.3000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.83Å; H92-D118 WeakPolarHBondContact CA-OD1 3.29Å; H92-D118 IonicContact CE1-OD2 3.03Å; H92-D118 IonicContact CG-OD1 2.94Å; H92-D118 IonicContact CG-OD2 3.05Å; H92-D118 IonicContact ND1-OD1 2.76Å; H92-D118 IonicContact ND1-OD2 3.59Å; H92-D118 PolarHBondContact ND1-OD2 3.39Å; T93-D118 PolarHBondContact N-OD1 3.22Å; T93-D118 PolarHBondContact O-N 3.27Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.33Å
119G97.4Very high98.3Very high61 Ų6152 Ų5263%0.62928%0.278SS*.THydrogen-bonded Turntrans77.27.4177.900000115.2Y117Y117-G119 PolarHBondContact O-N 3.39Å
120K98.4Very high98.3Very high162 Ų16249.2 Ų49.270%0.70427%0.268SS*.EExtended strand (participates in β ladder)trans-112146.5175.6-61-178.6-177.6178.80110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.18Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.49Å; Y117-K120 PolarHBondContact N-O 3.03Å; Y117-K120 PolarHBondContact O-N 2.8Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.33Å; K120-Y122 PolarHBondContact O-N 2.68Å
121D98.6Very high98.3Very high136 Ų13647 Ų4773%0.72727%0.266SS*.EExtended strand (participates in β ladder)trans-53.9137.2173.5-65.2-17.9000110.4A135D121-A135 HydrophobicContact CB-CB 4.18Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å
122Y98.8Very high98.3Very high8 Ų847.1 Ų47.13%0.03126%0.264CS..EExtended strand (participates in β ladder)trans-116.5-64.2178.8-179-111.3000110.5L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.3Å; L80-Y122 HydrophobicContact CD2-CD2 4.14Å; L80-Y122 HydrophobicContact CD2-CE1 3.69Å; L80-Y122 HydrophobicContact CD2-CE2 3.5Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.05Å; Y84-Y122 HydrophobicContact CE2-CD2 4.33Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.18Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; S115-Y122 WeakPolarHBondContact O-CA 3.26Å; S115-Y122 WeakPolarHBondContact O-CB 3.49Å; S115-Y122 PolarHBondContact O-N 3.45Å; K120-Y122 PolarHBondContact O-N 2.68Å; Y122-A135 WeakPolarHBondContact O-CB 3.5Å; Y122-A135 PolarHBondContact O-N 3.04Å; Y122-A138 PolarHBondContact OH-O 2.65Å; Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 VanDerWaalsContact CE2-CA 3.43Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 WeakPolarHBondContact OH-CB 3.37Å; Y122-T142 PolarHBondContact OH-OG1 3.24Å
123I98.8Very high98.3Very high5 Ų550 Ų503%0.02628%0.283CS..EExtended strand (participates in β ladder)trans-148.5142.2179.1-163.8170.6000110.8S115 W132 T133 T142 Q143 W146S115-I123 PolarHBondContact N-O 2.81Å; S115-I123 PolarHBondContact O-N 3.03Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.48Å; I123-W132 HydrophobicContact CD1-CE3 4.31Å; I123-W132 HydrophobicContact CD1-CG 4.45Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; I123-T133 WeakPolarHBondContact CA-O 3.44Å; I123-T142 HydrophobicContact CD1-CG2 4.08Å; I123-Q143 HydrophobicContact CD1-CB 3.97Å; I123-W146 HydrophobicContact CD1-CE3 3.97Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CH2 4.14Å; I123-W146 HydrophobicContact CG2-CZ3 3.85Å
124A98.8Very high98.4Very high25 Ų2551 Ų5121%0.20729%0.292CS..EExtended strand (participates in β ladder)trans-136.1138.6-179.800000111.8D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.35Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.85Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.32Å; A124-T133 PolarHBondContact N-O 3.29Å; A124-T133 PolarHBondContact O-N 2.99Å
125L98.8Very high98.4Very high11 Ų1150.1 Ų50.16%0.05830%0.298CS..EExtended strand (participates in β ladder)trans-71.4130.8168.4-175.365.1000108.9D113 L129 W132 A152 W155 L159D113-L125 HydrophobicContact CB-CB 3.99Å; D113-L125 HydrophobicContact CB-CD2 4.27Å; D113-L125 PolarHBondContact O-N 3.23Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.21Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 4.01Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 4.08Å; L125-W155 HydrophobicContact CD2-CB 4.04Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å
126N98.6Very high98.3Very high44 Ų4452 Ų5224%0.23531%0.307CS..  trans-76.2163.7178.7-66.6-28.1000111.3D128 L129 S131 T133N126-D128 WeakPolarHBondContact CB-OD1 3.41Å; N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.14Å; N126-L129 PolarHBondContact O-N 2.87Å; N126-S131 WeakPolarHBondContact CB-O 3.45Å; N126-S131 WeakPolarHBondContact CB-OG 3.14Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-O 3.13Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; N126-T133 PolarHBondContact ND2-OG1 2.87Å; N126-T133 WeakPolarHBondContact OD1-CB 3.3Å; N126-T133 PolarHBondContact OD1-OG1 3.18Å
127E97.4Very high98.3Very high139 Ų13956.4 Ų56.465%0.6533%0.332SS*.THydrogen-bonded Turntrans-62.6-22.7-177.2-56-172.8179.500113.6R110 L129R110-E127 IonicContact CZ-OE1 3.72Å; R110-E127 IonicContact NH1-OE1 2.63Å; R110-E127 PolarHBondContact NH1-OE1 3.36Å; R110-E127 IonicContact NH1-OE2 2.78Å; R110-E127 PolarHBondContact NH1-OE2 2.81Å; R110-E127 IonicContact NH2-OE1 2.68Å; R110-E127 PolarHBondContact NH2-OE1 3.08Å; E127-L129 PolarHBondContact O-N 3.37Å
128D97.6Very high98.3Very high75 Ų7556.4 Ų56.440%0.40133%0.334SS..THydrogen-bonded Turntrans-70.2-10174.472.5-8.4000113.1N126 S130 S131 R156N126-D128 WeakPolarHBondContact CB-OD1 3.41Å; N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact O-N 2.76Å; D128-S130 VanDerWaalsContact O-N 3.09Å; D128-S130 PolarHBondContact O-OG 3.32Å; D128-S130 PolarHBondContact OD1-N 3.26Å; D128-S130 PolarHBondContact OD1-OG 3.47Å; D128-S130 PolarHBondContact OD2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.19Å; D128-S131 PolarHBondContact OD1-OG 3.03Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 WeakPolarHBondContact OD2-CB 3.46Å; D128-S131 PolarHBondContact OD2-N 3.15Å; D128-S131 PolarHBondContact OD2-OG 2.63Å; D128-R156 PolarHBondContact O-NH2 2.83Å
129L98.1Very high98.3Very high10 Ų1053.4 Ų53.45%0.05232%0.318CS..SBendtrans51.827.9-174.4-51.5-179.3000113.1L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.05Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.21Å; N126-L129 PolarHBondContact O-N 2.87Å; E127-L129 PolarHBondContact O-N 3.37Å; L129-R156 VanDerWaalsContact C-NH2 3.32Å; L129-R156 HydrophobicContact CB-CB 4.13Å; L129-R156 HydrophobicContact CB-CG 4.03Å; L129-R156 HydrophobicContact CD1-CG 4.21Å; L129-R156 PolarHBondContact O-NE 3.04Å; L129-R156 PolarHBondContact O-NH2 3.07Å; L129-R156 VanDerWaalsContact O-NH2 3.11Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.44Å
130S97.7Very high98.3Very high62 Ų6254 Ų5443%0.43430%0.304SS..SBendtrans-129.4-26177.930.40000113.6D128 R156D128-S130 PolarHBondContact O-N 2.76Å; D128-S130 VanDerWaalsContact O-N 3.09Å; D128-S130 PolarHBondContact O-OG 3.32Å; D128-S130 PolarHBondContact OD1-N 3.26Å; D128-S130 PolarHBondContact OD1-OG 3.47Å; D128-S130 PolarHBondContact OD2-OG 2.83Å; S130-R156 PolarHBondContact OG-NH2 3.46Å
131S97.8Very high98.3Very high38 Ų3849.2 Ų49.227%0.26629%0.286SS..  trans-121.4161.1-17560.80000112N126 D128N126-S131 WeakPolarHBondContact CB-O 3.45Å; N126-S131 WeakPolarHBondContact CB-OG 3.14Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-O 3.13Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 3.19Å; D128-S131 PolarHBondContact OD1-OG 3.03Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 WeakPolarHBondContact OD2-CB 3.46Å; D128-S131 PolarHBondContact OD2-N 3.15Å; D128-S131 PolarHBondContact OD2-OG 2.63Å
132W98.7Very high98.3Very high8 Ų843.6 Ų43.63%0.0326%0.257CS..EExtended strand (participates in β ladder)trans-118.5145.9-179.1-60.390.5000110.6D113 I123 A124 L125 Q143 W146 E151 A152D113-W132 WeakPolarHBondContact OD2-CH2 3.37Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.48Å; I123-W132 HydrophobicContact CD1-CE3 4.31Å; I123-W132 HydrophobicContact CD1-CG 4.45Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 4.11Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.32Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 4.01Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-Q143 HydrophobicContact CB-CG 4.22Å; W132-Q143 PolarHBondContact O-NE2 3.05Å; W132-W146 AromaticContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CZ3 4.32Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.73Å; W132-W146 HydrophobicContact CE3-CE3 3.73Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CH2-CZ3 3.42Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.55Å; W132-W146 HydrophobicContact CZ2-CE3 3.55Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; W132-E151 HydrophobicContact CZ2-CB 4.3Å; W132-A152 HydrophobicContact CZ2-CB 4.39Å
133T98.7Very high98.3Very high79 Ų7945.1 Ų45.149%0.48526%0.264SS..EExtended strand (participates in β ladder)trans-106117.5167.2-670000109I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.44Å; A124-T133 PolarHBondContact N-O 3.29Å; A124-T133 PolarHBondContact O-N 2.99Å; N126-T133 PolarHBondContact ND2-OG1 2.87Å; N126-T133 WeakPolarHBondContact OD1-CB 3.3Å; N126-T133 PolarHBondContact OD1-OG1 3.18Å
134A98.7Very high98.3Very high23 Ų2352.4 Ų52.419%0.1929%0.291CS..EExtended strand (participates in β ladder)trans-92.7133.7173.100000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.97Å; A134-Q143 HydrophobicContact CB-CB 4.26Å
135A98.5Very high98.2Very high60 Ų6056.6 Ų56.650%0.49631%0.305SS..SBendtrans-77-30.5-17700000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.18Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 WeakPolarHBondContact O-CB 3.5Å; Y122-A135 PolarHBondContact O-N 3.04Å
136D98.3Very high98.2Very high56 Ų5658.9 Ų58.930%0.29931%0.313SS..SBendtrans-150.3-177.6-178.667.324.7000112.9Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.38Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.96Å; Y84-D136 VanDerWaalsContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 3.29Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.11Å; D136-A138 WeakPolarHBondContact OD1-CA 3.06Å; D136-A138 WeakPolarHBondContact OD1-CB 3.39Å; D136-A138 PolarHBondContact OD1-N 2.65Å; D136-A139 WeakPolarHBondContact O-CB 3.45Å; D136-A139 PolarHBondContact O-N 3.4Å; D136-A139 PolarHBondContact OD1-N 3.14Å; D136-Q140 WeakPolarHBondContact O-CG 3.18Å; D136-Q140 PolarHBondContact O-N 2.93Å
137T98Very high98.2Very high110 Ų11061.1 Ų61.168%0.67532%0.321SS*.Hα-helixtrans-63-31.8-179.6-50.50000113.3Q140T137-Q140 PolarHBondContact O-N 2.87Å
138A97.8Very high98.2Very high10 Ų1058.7 Ų58.78%0.08333%0.325CS..Hα-helixtrans-72.9-36.2176.700000111.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.09Å; Y84-A138 HydrophobicContact CD2-CB 4.37Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 HydrophobicContact CG-CB 4.46Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å; Y122-A138 PolarHBondContact OH-O 2.65Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.11Å; D136-A138 WeakPolarHBondContact OD1-CA 3.06Å; D136-A138 WeakPolarHBondContact OD1-CB 3.39Å; D136-A138 PolarHBondContact OD1-N 2.65Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 3.11Å
139A98.4Very high98.3Very high0 Ų057.7 Ų57.70%033%0.327CS..Hα-helixtrans-65.8-33.1172.700000113Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 VanDerWaalsContact CE2-CA 3.43Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 WeakPolarHBondContact O-CB 3.45Å; D136-A139 PolarHBondContact O-N 3.4Å; D136-A139 PolarHBondContact OD1-N 3.14Å; A139-I141 PolarHBondContact O-N 2.93Å; A139-T142 PolarHBondContact O-N 2.93Å; A139-Q143 PolarHBondContact O-N 3.07Å
140Q98.7Very high98.2Very high73 Ų7364.5 Ų64.534%0.34135%0.352SS..Hα-helixtrans-59.9-26.9174.5-71.8176.21.700113A134 D136 T137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.97Å; D136-Q140 WeakPolarHBondContact O-CG 3.18Å; D136-Q140 PolarHBondContact O-N 2.93Å; T137-Q140 PolarHBondContact O-N 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.31Å; Q140-R144 PolarHBondContact O-N 2.77Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.3Very high98.2Very high61 Ų6164 Ų6431%0.31334%0.343SS..Hα-helixtrans-64.1-45.5174-58.4172000110.1Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.13Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CG2 4.22Å; Y83-I141 HydrophobicContact CE2-CB 4.29Å; Y83-I141 HydrophobicContact CE2-CG2 3.96Å; Y83-I141 HydrophobicContact CG-CD1 4.09Å; A138-I141 WeakPolarHBondContact O-CB 3.49Å; A138-I141 PolarHBondContact O-N 3.11Å; A139-I141 PolarHBondContact O-N 2.93Å; I141-K145 WeakPolarHBondContact O-CG 2.98Å; I141-K145 PolarHBondContact O-N 2.84Å
142T98.1Very high98.3Very high19 Ų1962.5 Ų62.512%0.11733%0.333CS..Hα-helixtrans-68.6-44.1177.6-650000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 WeakPolarHBondContact OH-CB 3.37Å; Y122-T142 PolarHBondContact OH-OG1 3.24Å; I123-T142 HydrophobicContact CD1-CG2 4.08Å; A139-T142 PolarHBondContact O-N 2.93Å; T142-R144 PolarHBondContact O-N 3.35Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 3.09Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.85Å; T142-W146 HydrophobicContact CG2-CE3 4.37Å; T142-W146 HydrophobicContact CG2-CG 4.2Å; T142-W146 HydrophobicContact CG2-CZ2 4Å; T142-W146 PolarHBondContact O-N 3.48Å
143Q98.6Very high98.2Very high39 Ų3966.5 Ų66.518%0.18235%0.352CS..Hα-helixtrans-51.3-54176.3175.1176.220.800111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.97Å; W132-Q143 HydrophobicContact CB-CG 4.22Å; W132-Q143 PolarHBondContact O-NE2 3.05Å; A134-Q143 HydrophobicContact CB-CB 4.26Å; A139-Q143 PolarHBondContact O-N 3.07Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.15Å; Q143-W146 PolarHBondContact O-N 2.81Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 3.12Å; Q143-E147 WeakPolarHBondContact O-CB 3.33Å; Q143-E147 WeakPolarHBondContact O-CG 3.35Å; Q143-E147 PolarHBondContact O-N 3.04Å
144R98.6Very high98.2Very high159 Ų15968.6 Ų68.660%0.636%0.357SS*.Hα-helixtrans-60.4-36.9-178.8-69.1171.3-168.5158.37.8112.6Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.31Å; Q140-R144 PolarHBondContact O-N 2.77Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.35Å; R144-A148 VanDerWaalsContact O-CB 3.3Å; R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.2Å
145K97.9Very high98.2Very high113 Ų11369.6 Ų69.649%0.49136%0.355SS..Hα-helixtrans-66.5-44.7176.4-72.3175.8177.2-175.10111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.79Å; I141-K145 WeakPolarHBondContact O-CG 2.98Å; I141-K145 PolarHBondContact O-N 2.84Å; T142-K145 WeakPolarHBondContact O-CB 3.47Å; T142-K145 PolarHBondContact O-N 3.09Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.15Å; K145-A148 PolarHBondContact O-N 2.97Å; K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.24Å; K145-A149 PolarHBondContact O-N 3.32Å
146W98.1Very high98.2Very high59 Ų5970.6 Ų70.622%0.22335%0.346CS..Hα-helixtrans-69.4-37.7-179.2-75.27.3000112.4I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 3.97Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CH2 4.14Å; I123-W146 HydrophobicContact CG2-CZ3 3.85Å; W132-W146 AromaticContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CZ3 4.32Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.73Å; W132-W146 HydrophobicContact CE3-CE3 3.73Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CH2-CZ3 3.42Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.55Å; W132-W146 HydrophobicContact CZ2-CE3 3.55Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 AromaticContact CZ3-CZ3 3.3Å; W132-W146 HydrophobicContact CZ3-CZ3 3.3Å; T142-W146 HydrophobicContact CG2-CD2 3.85Å; T142-W146 HydrophobicContact CG2-CE3 4.37Å; T142-W146 HydrophobicContact CG2-CG 4.2Å; T142-W146 HydrophobicContact CG2-CZ2 4Å; T142-W146 PolarHBondContact O-N 3.48Å; Q143-W146 PolarHBondContact O-N 2.81Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.5Å; W146-R150 PolarHBondContact O-N 3.42Å; W146-E151 HydrophobicContact CB-CB 3.96Å; W146-E151 HydrophobicContact CB-CG 3.91Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.86Å; W146-E151 PolarHBondContact O-N 3.44Å
147E98.3Very high98.2Very high90 Ų9071 Ų7142%0.42136%0.358SS..Hα-helixtrans-63.6-46.9172.3-72.7170.4175.200111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 3.12Å; Q143-E147 WeakPolarHBondContact O-CB 3.33Å; Q143-E147 WeakPolarHBondContact O-CG 3.35Å; Q143-E147 PolarHBondContact O-N 3.04Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.1Å; E147-R150 PolarHBondContact O-N 3.18Å; E147-R150 VanDerWaalsContact O-N 3.09Å
148A98.3Very high98.2Very high88 Ų8867.7 Ų67.773%0.72733%0.333SS*.Hα-helixtrans-62.4-34.3176.500000112.9R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.3Å; R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.2Å; K145-A148 PolarHBondContact O-N 2.97Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A98Very high98.2Very high54 Ų5467.2 Ų67.245%0.44633%0.329SS..THydrogen-bonded Turntrans-85.8-1.6176.900000113.9K145 W146 E147 E151K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.24Å; K145-A149 PolarHBondContact O-N 3.32Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.5Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 3.1Å; A149-E151 HydrophobicContact CB-CG 4.02Å; A149-E151 PolarHBondContact O-N 3.36Å
150R97.6Very high98.2Very high153 Ų15372.4 Ų72.458%0.57735%0.353SS*.THydrogen-bonded Turntrans53.537.2-176.9-56.6173.970.7-172.6-0.2112.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.42Å; E147-R150 PolarHBondContact O-N 3.18Å; E147-R150 VanDerWaalsContact O-N 3.09Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 2.99Å; R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.48Å; R150-E153 IonicContact CZ-OE1 3.05Å; R150-E153 IonicContact CZ-OE2 3.11Å; R150-E153 IonicContact NE-OE1 2.7Å; R150-E153 PolarHBondContact NE-OE1 3.44Å; R150-E153 IonicContact NE-OE2 3.16Å; R150-E153 PolarHBondContact NE-OE2 2.63Å; R150-E153 VanDerWaalsContact NE-OE2 3.16Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 IonicContact NH2-OE1 2.67Å; R150-E153 PolarHBondContact NH2-OE1 3.22Å; R150-E153 IonicContact NH2-OE2 2.86Å; R150-E153 PolarHBondContact NH2-OE2 2.8Å; R150-E153 WeakPolarHBondContact O-CB 3.36Å; R150-E153 PolarHBondContact O-N 3.13Å
151E97.9Very high98.2Very high52 Ų5270 Ų7024%0.24335%0.348CS..Hα-helixtrans-58-33.5-178.1-71.7-74.2173.800112.4W132 W146 A149 E153 Q154 W155W132-E151 HydrophobicContact CZ2-CB 4.3Å; W146-E151 HydrophobicContact CB-CB 3.96Å; W146-E151 HydrophobicContact CB-CG 3.91Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.86Å; W146-E151 PolarHBondContact O-N 3.44Å; A149-E151 HydrophobicContact CB-CG 4.02Å; A149-E151 PolarHBondContact O-N 3.36Å; E151-E153 PolarHBondContact O-N 2.73Å; E151-Q154 PolarHBondContact O-N 3.05Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; E151-W155 PolarHBondContact O-N 2.94Å; E151-W155 VanDerWaalsContact O-N 3.1Å
152A98.4Very high98.2Very high7 Ų771.3 Ų71.36%0.05836%0.356CS..Hα-helixtrans-57.9-31.5178.100000112.6L125 W132 R150 W155 R156L125-A152 HydrophobicContact CD1-CB 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.39Å; R150-A152 PolarHBondContact O-N 2.99Å; A152-W155 PolarHBondContact O-N 3.11Å; A152-R156 VanDerWaalsContact O-CB 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.48Å; A152-R156 PolarHBondContact O-N 3.47Å
153E98.1Very high98.2Very high92 Ų9270.4 Ų70.443%0.4335%0.35SS..Hα-helixtrans-71.2-37.4179.1-65.2175.8-165.300112.2R150 E151 R156 A157R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.48Å; R150-E153 IonicContact CZ-OE1 3.05Å; R150-E153 IonicContact CZ-OE2 3.11Å; R150-E153 IonicContact NE-OE1 2.7Å; R150-E153 PolarHBondContact NE-OE1 3.44Å; R150-E153 IonicContact NE-OE2 3.16Å; R150-E153 PolarHBondContact NE-OE2 2.63Å; R150-E153 VanDerWaalsContact NE-OE2 3.16Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 IonicContact NH2-OE1 2.67Å; R150-E153 PolarHBondContact NH2-OE1 3.22Å; R150-E153 IonicContact NH2-OE2 2.86Å; R150-E153 PolarHBondContact NH2-OE2 2.8Å; R150-E153 WeakPolarHBondContact O-CB 3.36Å; R150-E153 PolarHBondContact O-N 3.13Å; E151-E153 PolarHBondContact O-N 2.73Å; E153-R156 PolarHBondContact O-N 2.82Å; E153-A157 WeakPolarHBondContact O-CB 3.42Å; E153-A157 PolarHBondContact O-N 2.84Å
154Q97.4Very high98.2Very high123 Ų12369 Ų6958%0.57534%0.344SS*.Hα-helixtrans-65.9-42.5174.5-60-177.439.400110.5E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.05Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 2.7Å; Q154-Y158 PolarHBondContact O-N 3.09Å
155W98.2Very high98.2Very high43 Ų4367 Ų6716%0.16334%0.341CS..Hα-helixtrans-65.5-44175.9-79.6101000112.3Y98 D113 L125 E151 A152 A157 Y158 L159Y98-W155 HydrophobicContact CD2-CH2 4.26Å; Y98-W155 AromaticContact CD2-CZ3 3.76Å; Y98-W155 HydrophobicContact CD2-CZ3 3.76Å; Y98-W155 HydrophobicContact CE2-CZ3 4.42Å; Y98-W155 HydrophobicContact CG-CH2 4.25Å; Y98-W155 AromaticContact CG-CZ3 3.95Å; Y98-W155 HydrophobicContact CG-CZ3 3.95Å; D113-W155 HydrophobicContact CB-CD2 4.41Å; D113-W155 HydrophobicContact CB-CE3 4.31Å; D113-W155 PolarHBondContact OD2-NE1 2.91Å; L125-W155 HydrophobicContact CD2-CB 4.04Å; E151-W155 PolarHBondContact O-N 2.94Å; E151-W155 VanDerWaalsContact O-N 3.1Å; A152-W155 PolarHBondContact O-N 3.11Å; W155-A157 PolarHBondContact O-N 3.05Å; W155-Y158 HydrophobicContact CE3-CD1 4.04Å; W155-Y158 AromaticContact CZ3-CD1 3.83Å; W155-Y158 HydrophobicContact CZ3-CD1 3.83Å; W155-Y158 HydrophobicContact CZ3-CE1 4.19Å; W155-Y158 PolarHBondContact O-N 3.22Å; W155-L159 HydrophobicContact CB-CD1 4.41Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.25Å; W155-L159 WeakPolarHBondContact O-CD1 3.29Å; W155-L159 WeakPolarHBondContact O-CG 3.49Å; W155-L159 PolarHBondContact O-N 3.36Å
156R98.4Very high98.1Very high81 Ų8163.7 Ų63.731%0.30633%0.326SS..Hα-helixtrans-56.7-49.2174.2-174.4-176.3-64.4-170-11111.3D128 L129 S130 A152 E153 Y158 L159 E160D128-R156 PolarHBondContact O-NH2 2.83Å; L129-R156 VanDerWaalsContact C-NH2 3.32Å; L129-R156 HydrophobicContact CB-CB 4.13Å; L129-R156 HydrophobicContact CB-CG 4.03Å; L129-R156 HydrophobicContact CD1-CG 4.21Å; L129-R156 PolarHBondContact O-NE 3.04Å; L129-R156 PolarHBondContact O-NH2 3.07Å; L129-R156 VanDerWaalsContact O-NH2 3.11Å; S130-R156 PolarHBondContact OG-NH2 3.46Å; A152-R156 VanDerWaalsContact O-CB 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.48Å; A152-R156 PolarHBondContact O-N 3.47Å; E153-R156 PolarHBondContact O-N 2.82Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.06Å; R156-L159 PolarHBondContact O-N 3.49Å; R156-E160 VanDerWaalsContact CG-CD 3.41Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 VanDerWaalsContact CG-OE1 3.32Å; R156-E160 WeakPolarHBondContact CG-OE1 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.32Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 2.8Å
157A98.4Very high98.1Very high66 Ų6660.9 Ų60.955%0.54532%0.315SS..Hα-helixtrans-59.8-40.8178.600000112.6E153 Q154 W155 G161E153-A157 WeakPolarHBondContact O-CB 3.42Å; E153-A157 PolarHBondContact O-N 2.84Å; Q154-A157 PolarHBondContact O-N 2.7Å; W155-A157 PolarHBondContact O-N 3.05Å; A157-G161 PolarHBondContact O-N 3.21Å; A157-G161 VanDerWaalsContact O-N 3.13Å
158Y98.3Very high98Very high39 Ų3962.6 Ų62.615%0.15332%0.318CS..Iπ-helixtrans-65.2-46.5174.2171.3-102000112.3Y98 Q154 W155 R156 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.83Å; Y98-Y158 HydrophobicContact CE2-CE1 3.83Å; Q154-Y158 PolarHBondContact O-N 3.09Å; W155-Y158 HydrophobicContact CE3-CD1 4.04Å; W155-Y158 AromaticContact CZ3-CD1 3.83Å; W155-Y158 HydrophobicContact CZ3-CD1 3.83Å; W155-Y158 HydrophobicContact CZ3-CE1 4.19Å; W155-Y158 PolarHBondContact O-N 3.22Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.06Å; Y158-L162 HydrophobicContact CD2-CB 3.84Å; Y158-L162 HydrophobicContact CD2-CD1 4.24Å; Y158-L162 HydrophobicContact CE2-CB 4Å; Y158-L162 PolarHBondContact O-N 2.91Å; Y158-C163 HydrophobicContact CD1-CB 4.39Å; Y158-C163 HydrophobicContact CE1-CB 3.94Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 3.39Å
159L98.6Very high97.9Very high0 Ų064.1 Ų64.10%031%0.305CS..Iπ-helixtrans-70.9-39.5-173.8-69.8167.8000112.2G99 C100 L125 L129 W155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.4Å; C100-L159 HydrophobicContact CB-CD2 4.49Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; W155-L159 HydrophobicContact CB-CD1 4.41Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.25Å; W155-L159 WeakPolarHBondContact O-CD1 3.29Å; W155-L159 WeakPolarHBondContact O-CG 3.49Å; W155-L159 PolarHBondContact O-N 3.36Å; R156-L159 PolarHBondContact O-N 3.49Å; L159-V164 WeakPolarHBondContact O-CG2 3.37Å
160E98.2Very high97.8Very high109 Ų10961.6 Ų61.651%0.50928%0.284SS..Iπ-helixtrans-77.9-29.6177.8-69.4176.2172.600113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.61Å; L129-E160 HydrophobicContact CD1-CG 4.44Å; R156-E160 VanDerWaalsContact CG-CD 3.41Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 VanDerWaalsContact CG-OE1 3.32Å; R156-E160 WeakPolarHBondContact CG-OE1 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.32Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 2.8Å
161G98.1Very high97.7Very high23 Ų2355 Ų5524%0.23726%0.26CS..Iπ-helixtrans-102.2-95-179.200000112.6A157 C163 V164 E165A157-G161 PolarHBondContact O-N 3.21Å; A157-G161 VanDerWaalsContact O-N 3.13Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.08Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 PolarHBondContact O-N 3.31Å; G161-E165 WeakPolarHBondContact O-CG 3.21Å; G161-E165 PolarHBondContact O-N 3.46Å
162L97.8Very high97.5Very high89 Ų8958.1 Ų58.147%0.46627%0.274SS..Iπ-helixtrans-54.8-38.7-168.6-69.8176.6000113.5Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.84Å; Y158-L162 HydrophobicContact CD2-CD1 4.24Å; Y158-L162 HydrophobicContact CE2-CB 4Å; Y158-L162 PolarHBondContact O-N 2.91Å; L162-E165 PolarHBondContact O-N 3.18Å; L162-W166 WeakPolarHBondContact O-CB 3.43Å; L162-W166 PolarHBondContact O-N 2.71Å
163C98.4Very high97.3Very high0 Ų059.6 Ų59.60%028%0.281CS..Iπ-helixtrans-61.3-48.5179.1-170.10000111.5M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.22Å; M4-C163 WeakPolarHBondContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-SG 3.34Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.49Å; C100-C163 PolarHBondContact N-SG 3.43Å; C100-C163 WeakPolarHBondContact SG-CB 3.45Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.99Å; Y158-C163 HydrophobicContact CD1-CB 4.39Å; Y158-C163 HydrophobicContact CE1-CB 3.94Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 3.39Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.08Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-W166 PolarHBondContact O-N 3.16Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 3.19Å
164V98.5Very high97Very high9 Ų955.3 Ų55.36%0.05526%0.262CS..Hα-helixtrans-64.2-43.1178.2175.20000111V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 4.06Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; G106-V164 WeakPolarHBondContact O-CG1 3.47Å; L108-V164 HydrophobicContact CB-CG2 3.97Å; L108-V164 HydrophobicContact CD1-CG2 4.08Å; L159-V164 WeakPolarHBondContact O-CG2 3.37Å; G161-V164 PolarHBondContact O-N 3.31Å; V164-L167 PolarHBondContact O-N 3.02Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.41Å
165E98.1Very high96.6Very high116 Ų11654.3 Ų54.354%0.54226%0.256SS..Hα-helixtrans-60.2-48.4178.1-70.6176.5-179.200112.1G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.21Å; G161-E165 PolarHBondContact O-N 3.46Å; L162-E165 PolarHBondContact O-N 3.18Å; E165-R168 PolarHBondContact O-N 3.24Å; E165-R169 PolarHBondContact O-N 3.28Å
166W97.5Very high96Very high45 Ų4559.1 Ų59.117%0.1728%0.28CS..Hα-helixtrans-66.6-41.1178.6-82.3107.4000112.3M4 Y58 L162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.01Å; M4-W166 HydrophobicContact SD-CB 4.3Å; Y58-W166 AromaticContact CD2-CH2 3.66Å; Y58-W166 HydrophobicContact CD2-CH2 3.66Å; Y58-W166 HydrophobicContact CD2-CZ2 4.44Å; Y58-W166 AromaticContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CD2-CZ3 3.96Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 AromaticContact CE2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CZ3 3.75Å; L162-W166 WeakPolarHBondContact O-CB 3.43Å; L162-W166 PolarHBondContact O-N 2.71Å; C163-W166 PolarHBondContact O-N 3.16Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.17Å; W166-R169 PolarHBondContact O-N 2.91Å; W166-Y170 HydrophobicContact CB-CE2 4.1Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 VanDerWaalsContact CE3-OH 3.23Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.23Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.13Å
167L97.9Very high95.2Very high0 Ų059.6 Ų59.60%029%0.292CS..Hα-helixtrans-60-44.9176.2174.952.4000111.1H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.31Å; H2-L167 HydrophobicContact CB-CD2 4.41Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.18Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V102-L167 HydrophobicContact CB-CD2 4.3Å; V102-L167 HydrophobicContact CG1-CD2 3.88Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 3.19Å; V164-L167 PolarHBondContact O-N 3.02Å; L167-R169 PolarHBondContact O-N 2.97Å; L167-Y170 PolarHBondContact O-N 2.88Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.87Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.27Å
168R96.1Very high94.4Very high125 Ų12557 Ų5747%0.47227%0.269SS..Hα-helixtrans-60.3-43.9175.6-71.7173.7-177.8-179.51.3112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.29Å; G106-R168 PolarHBondContact O-NE 3.1Å; G106-R168 PolarHBondContact O-NH2 2.86Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.41Å; E165-R168 PolarHBondContact O-N 3.24Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.17Å; R168-L171 PolarHBondContact O-N 2.96Å; R168-E172 PolarHBondContact O-N 3.06Å
169R95.8Very high93.2Very high120 Ų12059.3 Ų59.345%0.45328%0.281SS..Hα-helixtrans-60.3-46.6176.1177.3174.5173.9140.7-0.1111.7E54 E165 W166 L167 L171 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.3Å; E54-R169 IonicContact OE1-CZ 3.62Å; E54-R169 IonicContact OE1-NE 3.49Å; E54-R169 PolarHBondContact OE1-NE 2.81Å; E54-R169 IonicContact OE1-NH2 2.72Å; E54-R169 PolarHBondContact OE1-NH2 2.93Å; E54-R169 VanDerWaalsContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 3.64Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 IonicContact OE2-NH2 3.39Å; E54-R169 PolarHBondContact OE2-NH2 3.13Å; E165-R169 PolarHBondContact O-N 3.28Å; W166-R169 PolarHBondContact O-N 2.91Å; L167-R169 PolarHBondContact O-N 2.97Å; R169-L171 PolarHBondContact O-N 3.38Å; R169-E172 PolarHBondContact O-N 3.19Å; R169-N173 PolarHBondContact O-N 2.67Å; R169-N173 PolarHBondContact O-OD1 2.86Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å
170Y95.9Very high91.5Very high2 Ų268.6 Ų68.61%0.00832%0.316CS..Hα-helixtrans-67.1-35.9179.9-62.4-27.1000112.9M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å; V27-Y170 HydrophobicContact CG2-CD2 3.93Å; V27-Y170 HydrophobicContact CG2-CG 4.4Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.62Å; F32-Y170 HydrophobicContact CE2-CE2 3.62Å; F32-Y170 AromaticContact CE2-CZ 3.9Å; F32-Y170 HydrophobicContact CZ-CD2 4.1Å; F32-Y170 AromaticContact CZ-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CE2 3.66Å; W50-Y170 HydrophobicContact CH2-CG 4.26Å; W50-Y170 AromaticContact CZ3-CD1 3.94Å; W50-Y170 HydrophobicContact CZ3-CD1 3.94Å; W50-Y170 AromaticContact CZ3-CG 3.83Å; W50-Y170 HydrophobicContact CZ3-CG 3.83Å; I51-Y170 HydrophobicContact CD1-CD1 3.63Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.31Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 2.95Å; W166-Y170 HydrophobicContact CB-CE2 4.1Å; W166-Y170 HydrophobicContact CE3-CD1 4.29Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 VanDerWaalsContact CE3-OH 3.23Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.23Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.13Å; L167-Y170 PolarHBondContact O-N 2.88Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-N173 PolarHBondContact O-N 3.38Å; Y170-G174 PolarHBondContact O-N 3.16Å
171L95.5Very high89.1Confident13 Ų1370.9 Ų70.97%0.06835%0.353CS..Hα-helixtrans-64.8-36.6173.4-71.9168000112.4H2 V27 L167 R168 R169 K175 L178H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4.05Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L171 HydrophobicContact CG1-CD2 3.99Å; V27-L171 HydrophobicContact CG1-CG 4.48Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.43Å; L167-L171 HydrophobicContact CD1-CG 3.87Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.27Å; R168-L171 PolarHBondContact O-N 2.96Å; R169-L171 PolarHBondContact O-N 3.38Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 PolarHBondContact O-N 2.91Å; L171-L178 HydrophobicContact CD2-CB 4.44Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å
172E94.4Very high88.7Confident118 Ų11873.3 Ų73.355%0.55136%0.359SS*.Hα-helixtrans-70.8-45.3174.7-169.759.5-150.500111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.06Å; R169-E172 PolarHBondContact O-N 3.19Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.11Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 3.27Å; E172-K175 IonicContact OE1-NZ 3.99Å
173N93.4Very high88.2Confident38 Ų3872.4 Ų72.420%0.20335%0.354CS..Hα-helixtrans-57.7-42.7176-65.7-3.2000111.8W50 Q53 E54 R169 Y170W50-N173 WeakPolarHBondContact CB-O 3.38Å; W50-N173 HydrophobicContact CE3-CB 4.26Å; Q53-N173 VanDerWaalsContact NE2-CB 3.35Å; Q53-N173 PolarHBondContact NE2-ND2 2.92Å; Q53-N173 PolarHBondContact NE2-OD1 3.35Å; E54-N173 PolarHBondContact OE1-ND2 2.7Å; R169-N173 PolarHBondContact O-N 2.67Å; R169-N173 PolarHBondContact O-OD1 2.86Å; R169-N173 VanDerWaalsContact O-OD1 3.13Å; Y170-N173 PolarHBondContact O-N 3.38Å
174G91.9Very high87.6Confident2 Ų276.4 Ų76.42%0.02137%0.373CS..THydrogen-bonded Turntrans-96.612.7-176.400000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.16Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.11Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.4Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 CarbonylContact O-C 3.47Å; G174-T177 WeakPolarHBondContact O-CA 3.4Å; G174-T177 PolarHBondContact O-N 2.87Å; G174-T177 PolarHBondContact O-OG1 3.09Å; G174-L178 PolarHBondContact O-N 3.34Å
175K89.6Confident87Confident102 Ų10280.4 Ų80.444%0.44339%0.392SS..Hα-helixtrans-48.8-43.7-168.4-176171.9-172.1170.70114.3L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 PolarHBondContact O-N 2.91Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 3.27Å; E172-K175 IonicContact OE1-NZ 3.99Å; K175-T177 PolarHBondContact O-N 3.44Å; K175-Q179 WeakPolarHBondContact O-CB 3.3Å; K175-Q179 PolarHBondContact O-N 2.96Å
176E84.3Confident86.3Confident145 Ų14578.2 Ų78.268%0.67838%0.383SS*.Hα-helixtrans-68.3-21.2-179.6-61.9-168.8165.600114G174 R180G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.4Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.48Å; E176-R180 VanDerWaalsContact O-CZ 3.3Å; E176-R180 PolarHBondContact O-NE 3.04Å
177T83Confident85.5Confident91 Ų9180.4 Ų80.456%0.55840%0.397SS*.Hα-helixtrans-107.5-36.8-176.655.70000113.2G174 K175G174-T177 CarbonylContact O-C 3.47Å; G174-T177 WeakPolarHBondContact O-CA 3.4Å; G174-T177 PolarHBondContact O-N 2.87Å; G174-T177 PolarHBondContact O-OG1 3.09Å; K175-T177 PolarHBondContact O-N 3.44Å
178L80.9Confident84.7Confident10 Ų1086.1 Ų86.15%0.05243%0.425CS..Hα-helixtrans-90.2-28.6-172.5-62.8173.5000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.48Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.43Å; L171-L178 HydrophobicContact CD2-CB 4.44Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; G174-L178 PolarHBondContact O-N 3.34Å
179Q72.7Confident83.8Confident89 Ų8983.2 Ų83.242%0.41642%0.422SS..THydrogen-bonded Turntrans-99.48.6-176.1-59.7-177.9300113.7K175K175-Q179 WeakPolarHBondContact O-CB 3.3Å; K175-Q179 PolarHBondContact O-N 2.96Å
180R63Low82.8Confident194 Ų19480.1 Ų80.173%0.73242%0.419SS*.THydrogen-bonded Turntrans-91.9-5.8174.9-70.4-170.4-175.91638.4113.5E176E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.48Å; E176-R180 VanDerWaalsContact O-CZ 3.3Å; E176-R180 PolarHBondContact O-NE 3.04Å
181A48.8Very low81.6Confident157 Ų15787.2 Ų87.2100%1.29846%0.456SS*.  trans-90.40179.400000111.6

Retrieved 181 of 181 residues in 165.5 ms (Link to these results)

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