A0A077XLA2_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A0K0KR82), UniProt , Accession A0A077XLA2, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.6Very high98Very high106 Ų10636.5 Ų36.574%0.74120%0.198SC*.  0153.80430000107.3V102S1-V102 CarbonylContact C-O 3.58Å; S1-V102 VanDerWaalsContact CA-O 3.24Å; S1-V102 WeakPolarHBondContact CA-O 3.26Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.22Å
2H97.1Very high97.9Very high34 Ų3435.1 Ų35.116%0.15719%0.193CC..EExtended strand (participates in β ladder)trans-136.1164.9177.9-63.2-79.6000110.6D28 D101 V102 W106 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.32Å; H2-D28 IonicContact CE1-OD2 3.25Å; H2-D28 IonicContact CG-OD2 2.65Å; H2-D28 IonicContact ND1-OD1 3.41Å; H2-D28 IonicContact ND1-OD2 3.45Å; H2-D28 PolarHBondContact ND1-OD2 3.07Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.25Å; H2-V102 HydrophobicContact CB-CG2 3.93Å; H2-V102 PolarHBondContact N-O 3.17Å; H2-V102 PolarHBondContact O-N 2.83Å; H2-W106 AromaticContact CD2-CH2 3.96Å; H2-L167 HydrophobicContact CB-CD1 4.47Å; H2-L171 HydrophobicContact CB-CD1 3.39Å; H2-L171 HydrophobicContact CB-CD2 4.24Å; H2-L171 HydrophobicContact CB-CG 4.45Å; H2-L171 VanDerWaalsContact CG-CD1 3.5Å
3S98.1Very high97.7Very high13 Ų1337.8 Ų37.89%0.09120%0.198CC..EExtended strand (participates in β ladder)trans-145.7151.7-176.360.80000112.8R5 V27 D28 C100 D101 L167S3-R5 PolarHBondContact OG-NH1 2.81Å; S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; S3-D28 PolarHBondContact N-OD1 3.17Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-D28 PolarHBondContact OG-OD1 3.21Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.42Å; S3-L167 WeakPolarHBondContact O-CD1 3.36Å
4M98.6Very high97.1Very high1 Ų138.7 Ų38.71%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-125.1126.2169.7-168.7169.758.600108.8Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.14Å; M4-Y6 HydrophobicContact CG-CD2 4.43Å; M4-Y6 HydrophobicContact CG-CE2 3.98Å; M4-Y6 HydrophobicContact SD-CE2 3.85Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.48Å; M4-G99 CarbonylContact O-C 3.45Å; M4-G99 WeakPolarHBondContact O-CA 3.41Å; M4-C100 PolarHBondContact N-O 3.02Å; M4-C100 PolarHBondContact O-N 3.38Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.29Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 WeakPolarHBondContact CE-SG 3.5Å; M4-W166 HydrophobicContact CE-CB 4.04Å; M4-W166 HydrophobicContact SD-CB 4.31Å; M4-L167 HydrophobicContact CB-CB 4.15Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.19Å; M4-L167 HydrophobicContact CB-CG 4.33Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å
5R98.6Very high96.5Very high57 Ų5742.2 Ų42.222%0.21526%0.256CS..EExtended strand (participates in β ladder)trans-132.3130.7178.9-67.4-177.3177.673.815.6111S3 F7 G25 Y26 D101S3-R5 PolarHBondContact OG-NH1 2.81Å; R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.7Å; R5-F7 HydrophobicContact CB-CZ 4.12Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.25Å; R5-Y26 PolarHBondContact N-O 2.96Å; R5-Y26 PolarHBondContact O-N 3.19Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NH1-OD1 3.93Å; R5-D101 IonicContact NH2-OD1 3.86Å; R5-D101 PolarHBondContact NH2-OD1 3.41Å; R5-D101 IonicContact NH2-OD2 2.83Å; R5-D101 PolarHBondContact NH2-OD2 3.01Å
6Y98.7Very high95.9Very high17 Ų1753.1 Ų53.17%0.06729%0.291CS..EExtended strand (participates in β ladder)trans-109.2136.2167.6-70.6-93.3000109.9M4 F8 V24 F32 V33 M97 C98M4-Y6 HydrophobicContact CE-CE2 4.14Å; M4-Y6 HydrophobicContact CG-CD2 4.43Å; M4-Y6 HydrophobicContact CG-CE2 3.98Å; M4-Y6 HydrophobicContact SD-CE2 3.85Å; Y6-F8 HydrophobicContact CD1-CZ 4.42Å; Y6-F8 HydrophobicContact CG-CZ 4.31Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 HydrophobicContact CE2-CZ 4.4Å; Y6-F32 AromaticContact CZ-CZ 3.72Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.28Å; Y6-V33 HydrophobicContact CE1-CG2 3.86Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; Y6-C98 PolarHBondContact N-O 3.47Å; Y6-C98 PolarHBondContact O-N 3.02Å
7F98.8Very high95.5Very high80 Ų8053.7 Ų53.735%0.35131%0.313SS..EExtended strand (participates in β ladder)trans-119.3127.6173.7-57.6-97.1000108.7R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.7Å; R5-F7 HydrophobicContact CB-CZ 4.12Å; F7-A23 CarbonylContact O-C 3.44Å; F7-A23 WeakPolarHBondContact O-CA 3.18Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3.02Å; F7-V24 PolarHBondContact O-N 3.38Å; F7-Y26 HydrophobicContact CD2-CD2 4.1Å; F7-Y26 HydrophobicContact CD2-CE2 4.41Å; F7-Y26 HydrophobicContact CE2-CD2 4.1Å; F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.93Å
8F98.8Very high95.4Very high13 Ų1357.1 Ų57.16%0.05733%0.325CS..EExtended strand (participates in β ladder)trans-115.9136.5176.2-51.5-87.1000107.8Y6 F21 I22 A23 H69 Q95 R96Y6-F8 HydrophobicContact CD1-CZ 4.42Å; Y6-F8 HydrophobicContact CG-CZ 4.31Å; F8-F21 HydrophobicContact CB-CE2 3.97Å; F8-F21 HydrophobicContact CB-CZ 3.96Å; F8-F21 HydrophobicContact CD1-CE1 4.3Å; F8-F21 HydrophobicContact CD1-CE2 4.47Å; F8-F21 AromaticContact CD1-CZ 3.62Å; F8-F21 HydrophobicContact CD1-CZ 3.62Å; F8-F21 HydrophobicContact CG-CZ 4.21Å; F8-I22 CarbonylContact C-O 3.6Å; F8-I22 WeakPolarHBondContact CA-O 3.43Å; F8-A23 HydrophobicContact CD1-CB 3.48Å; F8-A23 VanDerWaalsContact CD1-CB 3.48Å; F8-A23 HydrophobicContact CE1-CB 3.74Å; F8-H69 AromaticContact CE1-CD2 3.97Å; F8-Q95 CarbonylContact O-C 3.58Å; F8-Q95 VanDerWaalsContact O-CA 3.26Å; F8-Q95 WeakPolarHBondContact O-CA 3.48Å; F8-R96 HydrophobicContact CB-CB 4.29Å; F8-R96 HydrophobicContact CD2-CB 4.19Å; F8-R96 HydrophobicContact CD2-CG 4.23Å; F8-R96 PolarHBondContact N-O 3.45Å; F8-R96 PolarHBondContact O-N 2.99Å
9T98.8Very high95.4Very high34 Ų3455.4 Ų55.421%0.20932%0.316CS..EExtended strand (participates in β ladder)trans-137.1126.1177.9-650000108.6V11 F21 I22 T93 V94 Q95T9-V11 HydrophobicContact CG2-CG2 4.09Å; T9-F21 WeakPolarHBondContact O-CA 3.02Å; T9-I22 PolarHBondContact N-O 2.76Å; T9-I22 PolarHBondContact O-N 3.23Å; T9-T93 HydrophobicContact CG2-CG2 3.94Å; T9-V94 WeakPolarHBondContact CA-O 3.36Å; T9-Q95 HydrophobicContact CG2-CG 4.1Å; T9-Q95 PolarHBondContact OG1-NE2 3.34Å
10S98.5Very high95.6Very high1 Ų157.2 Ų57.21%0.00732%0.318CS..EExtended strand (participates in β ladder)trans-120.6124.3175.7-1640000109.7R20 L77 T93 V94S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.17Å; S10-L77 VanDerWaalsContact OG-CD1 3.25Å; S10-L77 WeakPolarHBondContact OG-CD1 3.01Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.47Å; S10-V94 PolarHBondContact N-O 2.87Å; S10-V94 PolarHBondContact O-N 2.92Å
11V98.3Very high95.7Very high46 Ų4654.5 Ų54.528%0.27930%0.303SS..EExtended strand (participates in β ladder)trans-117.5116.2-179.6-174.70000108.9T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.09Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.39Å; V11-P19 WeakPolarHBondContact O-CB 3.37Å; V11-R20 PolarHBondContact N-O 2.83Å; V11-R20 PolarHBondContact O-N 3.33Å; V11-H92 WeakPolarHBondContact CA-O 3.34Å; V11-T93 HydrophobicContact CG2-CG2 4.06Å
12S97.3Very high95.9Very high19 Ų1951.3 Ų51.313%0.13328%0.277CS..  trans-68.7144.5175.770.80000111S91 H92S12-S91 PolarHBondContact O-OG 2.9Å; S12-H92 PolarHBondContact N-O 3.11Å; S12-H92 PolarHBondContact OG-N 2.91Å; S12-H92 PolarHBondContact OG-O 3.32Å
13R95.4Very high96Very high70 Ų7049.8 Ų49.826%0.26427%0.27SS..  trans-128.178.7-178.6-55-175.1-109.2-162.8-2.1110.7G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.07Å; R13-R16 HydrophobicContact CB-CB 3.96Å; R13-R16 PolarHBondContact O-N 3.22Å; R13-E18 PolarHBondContact NE-O 3.22Å; R13-D38 IonicContact CZ-OD1 3.78Å; R13-D38 IonicContact CZ-OD2 3.38Å; R13-D38 IonicContact NH1-OD1 3.38Å; R13-D38 IonicContact NH1-OD2 3.11Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 3.42Å; R13-D38 PolarHBondContact NH2-OD1 3.1Å; R13-D38 IonicContact NH2-OD2 2.75Å; R13-D38 PolarHBondContact NH2-OD2 2.96Å
14P89.8Confident96.1Very high51 Ų5150.1 Ų50.133%0.33127%0.271SS..THydrogen-bonded Turntrans-49.5127.6179.1-26.934.3000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.18Å; P14-E88 WeakPolarHBondContact CB-O 3.36Å; P14-E88 WeakPolarHBondContact CG-O 3.17Å; P14-G90 WeakPolarHBondContact CG-O 3.3Å
15G87.4Confident96.1Very high91 Ų9150 Ų5094%0.93827%0.271SS*.THydrogen-bonded Turntrans70.35.3-179.500000116.1R13R13-G15 PolarHBondContact O-N 3.07Å
16R87.7Confident96.1Very high217 Ų21750.6 Ų50.682%0.81927%0.274SS*.SBendtrans-124.719.9-178.8-57.8-175.2178.9-146.80.2113.6R13 P14R13-R16 HydrophobicContact CB-CB 3.96Å; R13-R16 PolarHBondContact O-N 3.22Å; P14-R16 PolarHBondContact O-N 3.18Å
17G88.9Confident96Very high63 Ų6349.8 Ų49.865%0.64927%0.271SS*.SBendtrans92.1-149.7176.400000113.9
18E92.8Very high95.9Very high114 Ų11447.7 Ų47.753%0.53326%0.263SS..SBendtrans-67.1150.1-175.6-70.7-66.316100112.7R13 R74R13-E18 PolarHBondContact NE-O 3.22Å; E18-R74 IonicContact OE1-NH1 3.86Å; E18-R74 WeakPolarHBondContact OE2-CD 3.37Å; E18-R74 IonicContact OE2-NE 3.89Å
19P96.4Very high95.7Very high25 Ų2554.5 Ų54.516%0.16230%0.3CS..PPolyproline II helixtrans-54.4146.1174.2-25.535.4000112.6V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.39Å; V11-P19 WeakPolarHBondContact O-CB 3.37Å; P19-R74 HydrophobicContact CG-CG 4.24Å; P19-L77 HydrophobicContact CB-CD1 3.59Å; P19-L77 HydrophobicContact CG-CD1 3.61Å
20R97.9Very high95.7Very high92 Ų9255.7 Ų55.735%0.34731%0.307SS..EExtended strand (participates in β ladder)trans-76125.8169.3-162.8169.6172.3-174.9-3.3109.1S10 V11 I22 D36 D38S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.17Å; V11-R20 PolarHBondContact N-O 2.83Å; V11-R20 PolarHBondContact O-N 3.33Å; R20-I22 HydrophobicContact CG-CG1 4.43Å; R20-D36 IonicContact CZ-OD1 2.88Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 3.68Å; R20-D36 PolarHBondContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 2.69Å; R20-D36 IonicContact NH2-OD1 3.79Å; R20-D36 IonicContact NH2-OD2 3.73Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 3.4Å; R20-D38 IonicContact NE-OD2 2.73Å
21F98.6Very high95.6Very high1 Ų158.1 Ų58.10%0.00432%0.318CS..EExtended strand (participates in β ladder)trans-115.2125.9174.8-174.2-104.4000110.8F8 T9 A23 F35 S37 V66 H69 S70 H73F8-F21 HydrophobicContact CB-CE2 3.97Å; F8-F21 HydrophobicContact CB-CZ 3.96Å; F8-F21 HydrophobicContact CD1-CE1 4.3Å; F8-F21 HydrophobicContact CD1-CE2 4.47Å; F8-F21 AromaticContact CD1-CZ 3.62Å; F8-F21 HydrophobicContact CD1-CZ 3.62Å; F8-F21 HydrophobicContact CG-CZ 4.21Å; T9-F21 WeakPolarHBondContact O-CA 3.02Å; F21-A23 HydrophobicContact CE1-CB 4.17Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.35Å; F21-S37 PolarHBondContact N-OG 2.7Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 2.75Å; F21-V66 HydrophobicContact CE1-CG2 3.76Å; F21-V66 WeakPolarHBondContact CE1-O 3.46Å; F21-H69 HydrophobicContact CE1-CB 4.5Å; F21-H69 HydrophobicContact CZ-CB 3.96Å; F21-S70 WeakPolarHBondContact CB-OG 3.48Å; F21-S70 VanDerWaalsContact CD1-CB 3.47Å; F21-H73 HydrophobicContact CD2-CB 4.15Å; F21-H73 HydrophobicContact CE2-CB 4.01Å; F21-H73 AromaticContact CE2-CE1 3.81Å; F21-H73 AromaticContact CE2-CG 3.6Å; F21-H73 AromaticContact CE2-ND1 3.42Å; F21-H73 WeakPolarHBondContact CE2-ND1 3.19Å; F21-H73 AromaticContact CZ-ND1 3.99Å
22I98.7Very high95.6Very high39 Ų3955.9 Ų55.920%0.231%0.305CS..EExtended strand (participates in β ladder)trans-123.2134.7175-62.6170.2000107.7F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.6Å; F8-I22 WeakPolarHBondContact CA-O 3.43Å; T9-I22 PolarHBondContact N-O 2.76Å; T9-I22 PolarHBondContact O-N 3.23Å; R20-I22 HydrophobicContact CG-CG1 4.43Å; I22-V24 HydrophobicContact CG2-CG1 4.2Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å
23A98.8Very high95.7Very high1 Ų155 Ų551%0.00830%0.299CS..EExtended strand (participates in β ladder)trans-123.8138.6168.300000109.7F7 F8 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.44Å; F7-A23 WeakPolarHBondContact O-CA 3.18Å; F8-A23 HydrophobicContact CD1-CB 3.48Å; F8-A23 VanDerWaalsContact CD1-CB 3.48Å; F8-A23 HydrophobicContact CE1-CB 3.74Å; F21-A23 HydrophobicContact CE1-CB 4.17Å; A23-R34 CarbonylContact O-C 3.5Å; A23-R34 WeakPolarHBondContact O-CA 3.37Å; A23-F35 HydrophobicContact CB-CB 4.14Å; A23-F35 PolarHBondContact N-O 3.01Å; A23-F35 PolarHBondContact O-N 3.27Å; A23-V66 HydrophobicContact CB-CG2 3.47Å; A23-V66 VanDerWaalsContact CB-CG2 3.47Å
24V98.8Very high95.9Very high20 Ų2054.6 Ų54.612%0.12130%0.297CS..EExtended strand (participates in β ladder)trans-135141.8174.1-63.90000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.3Å; Y6-V24 WeakPolarHBondContact CA-O 3.49Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3.02Å; F7-V24 PolarHBondContact O-N 3.38Å; I22-V24 HydrophobicContact CG2-CG1 4.2Å; V24-Y26 HydrophobicContact CB-CE2 4.14Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 2.99Å; V24-R34 HydrophobicContact CG1-CB 4.47Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.7Very high96.3Very high0 Ų052.4 Ų52.40%028%0.283CS..EExtended strand (participates in β ladder)trans-119.8138.817700000110.9R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.25Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.47Å; G25-F32 WeakPolarHBondContact O-CD1 3.34Å; G25-F32 PolarHBondContact O-N 3.47Å; G25-V33 PolarHBondContact N-O 3.41Å
26Y98.7Very high96.8Very high69 Ų6949 Ų4927%0.27124%0.243SC..EExtended strand (participates in β ladder)trans-124.1138.1177.3-72-99.3000110.2M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; R5-Y26 PolarHBondContact N-O 2.96Å; R5-Y26 PolarHBondContact O-N 3.19Å; F7-Y26 HydrophobicContact CD2-CD2 4.1Å; F7-Y26 HydrophobicContact CD2-CE2 4.41Å; F7-Y26 HydrophobicContact CE2-CD2 4.1Å; V24-Y26 HydrophobicContact CB-CE2 4.14Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.4Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.2Å; Y26-Q31 HydrophobicContact CE2-CB 4.36Å; Y26-Q31 HydrophobicContact CE2-CG 4.14Å
27V98.3Very high97.3Very high0 Ų039.5 Ų39.50%021%0.21CC..EExtended strand (participates in β ladder)trans-109120.3159.1174.30000106S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; M4-V27 HydrophobicContact CG-CG2 4.45Å; V27-D29 PolarHBondContact O-N 2.92Å; V27-T30 PolarHBondContact N-O 3.38Å; V27-T30 PolarHBondContact O-N 2.86Å; V27-F32 HydrophobicContact CB-CD1 4.49Å; V27-F32 HydrophobicContact CG2-CD1 3.84Å; V27-F32 HydrophobicContact CG2-CE1 3.84Å; V27-F32 HydrophobicContact CG2-CG 4.43Å; V27-F32 HydrophobicContact CG2-CZ 4.44Å; V27-W50 HydrophobicContact CB-CH2 4.38Å; V27-W50 HydrophobicContact CB-CZ2 4.45Å; V27-W50 HydrophobicContact CG2-CH2 3.97Å; V27-L167 HydrophobicContact CG1-CD1 3.77Å; V27-L167 HydrophobicContact CG2-CD1 4.38Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; V27-L171 HydrophobicContact CG1-CD2 3.86Å; V27-L171 HydrophobicContact CG1-CG 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.42Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å
28D96.3Very high97.7Very high36 Ų3640.4 Ų40.419%0.19320%0.2CC..THydrogen-bonded Turntrans48.6-123.9-163.6-58.6-36000110.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.32Å; H2-D28 IonicContact CE1-OD2 3.25Å; H2-D28 IonicContact CG-OD2 2.65Å; H2-D28 IonicContact ND1-OD1 3.41Å; H2-D28 IonicContact ND1-OD2 3.45Å; H2-D28 PolarHBondContact ND1-OD2 3.07Å; S3-D28 PolarHBondContact N-OD1 3.17Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-D28 PolarHBondContact OG-OD1 3.21Å
29D94.9Very high97.8Very high155 Ų15536.4 Ų36.483%0.82919%0.186SC*.THydrogen-bonded Turntrans-96.27.9179.3-59.9-53.6000113.2V27V27-D29 PolarHBondContact O-N 2.92Å
30T97Very high97.8Very high60 Ų6040.6 Ų40.637%0.36822%0.223SC..EExtended strand (participates in β ladder)trans-102117.5-177.4-58.10000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.4Å; V27-T30 PolarHBondContact N-O 3.38Å; V27-T30 PolarHBondContact O-N 2.86Å; T30-F32 PolarHBondContact O-N 2.95Å; T30-A48 HydrophobicContact CG2-CB 4.47Å; T30-L178 HydrophobicContact CG2-CD2 4.13Å
31Q98.1Very high97.7Very high51 Ų5138.7 Ų38.724%0.23822%0.224CC..EExtended strand (participates in β ladder)trans-68.1125.8172.6-167.4-178.3-0.500110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.2Å; Y26-Q31 HydrophobicContact CE2-CB 4.36Å; Y26-Q31 HydrophobicContact CE2-CG 4.14Å; Q31-V33 PolarHBondContact NE2-O 3.38Å; Q31-R47 HydrophobicContact CG-CB 4.19Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; Q31-R47 CarbonylContact O-C 3.6Å
32F98.3Very high97.5Very high0 Ų043 Ų430%024%0.244CC..EExtended strand (participates in β ladder)trans-116.8-22.5-178.476.2-81.3000114M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.48Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 HydrophobicContact CE2-CZ 4.4Å; Y6-F32 AromaticContact CZ-CZ 3.72Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.28Å; G25-F32 WeakPolarHBondContact O-CD1 3.34Å; G25-F32 PolarHBondContact O-N 3.47Å; V27-F32 HydrophobicContact CB-CD1 4.49Å; V27-F32 HydrophobicContact CG2-CD1 3.84Å; V27-F32 HydrophobicContact CG2-CE1 3.84Å; V27-F32 HydrophobicContact CG2-CG 4.43Å; V27-F32 HydrophobicContact CG2-CZ 4.44Å; T30-F32 PolarHBondContact O-N 2.95Å; F32-R47 PolarHBondContact O-N 2.82Å; F32-A48 HydrophobicContact CB-CB 4.3Å; F32-W50 HydrophobicContact CB-CH2 3.26Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.22Å; F32-W50 HydrophobicContact CD1-CH2 4.29Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.23Å; F32-W50 AromaticContact CG-CH2 3.54Å; F32-W50 HydrophobicContact CG-CH2 3.54Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.42Å; F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.93Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.28Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.33Å; F32-Y170 AromaticContact CE2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CE1 4.41Å; F32-Y170 AromaticContact CE2-CE2 3.54Å; F32-Y170 HydrophobicContact CE2-CE2 3.54Å; F32-Y170 AromaticContact CE2-CZ 3.79Å; F32-Y170 AromaticContact CZ-CD2 3.98Å; F32-Y170 HydrophobicContact CZ-CD2 3.98Å; F32-Y170 AromaticContact CZ-CE2 3.57Å; F32-Y170 HydrophobicContact CZ-CE2 3.57Å
33V98.5Very high97.5Very high0 Ų048.3 Ų48.30%026%0.261CS..EExtended strand (participates in β ladder)trans-140.3153.5176.9-72.30000112.8Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.86Å; V24-V33 WeakPolarHBondContact CA-O 2.99Å; G25-V33 PolarHBondContact N-O 3.41Å; Q31-V33 PolarHBondContact NE2-O 3.38Å; V33-M44 HydrophobicContact CB-CG 4.09Å; V33-M44 HydrophobicContact CB-SD 3.75Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.47Å; V33-M44 HydrophobicContact CG2-SD 4.17Å; V33-E45 WeakPolarHBondContact CA-O 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.6Very high97.5Very high61 Ų6148.9 Ų48.923%0.2326%0.264CS..EExtended strand (participates in β ladder)trans-145.6142.2172.7-178.8173.6172.988.55.9111.5A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.5Å; A23-R34 WeakPolarHBondContact O-CA 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.47Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 3.46Å; R34-D36 IonicContact NH2-OD2 2.78Å; R34-D36 PolarHBondContact NH2-OD2 2.75Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; R34-E45 PolarHBondContact N-O 3.03Å; R34-E45 PolarHBondContact O-N 2.92Å; R34-R47 HydrophobicContact CB-CG 3.8Å
35F98.8Very high97.4Very high5 Ų550.7 Ų50.72%0.02227%0.271CS..EExtended strand (participates in β ladder)trans-125.5142.7164.1176.7-88.3000109.6F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.35Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å; A23-F35 HydrophobicContact CB-CB 4.14Å; A23-F35 PolarHBondContact N-O 3.01Å; A23-F35 PolarHBondContact O-N 3.27Å; F35-Q42 VanDerWaalsContact CE2-C 3.49Å; F35-Q42 HydrophobicContact CE2-CB 4.48Å; F35-Q42 WeakPolarHBondContact CE2-O 3.24Å; F35-R43 WeakPolarHBondContact CD2-O 3.44Å; F35-M44 HydrophobicContact CB-CE 4.29Å; F35-M44 HydrophobicContact CB-SD 3.99Å; F35-V66 HydrophobicContact CB-CG1 4.09Å; F35-V66 HydrophobicContact CB-CG2 3.72Å; F35-V66 HydrophobicContact CD1-CG1 4.3Å; F35-V66 HydrophobicContact CD1-CG2 3.92Å; F35-V66 HydrophobicContact CD2-CG1 3.36Å; F35-V66 HydrophobicContact CD2-CG2 4.31Å; F35-V66 HydrophobicContact CE2-CG1 3.76Å; F35-V66 HydrophobicContact CG-CB 4.38Å; F35-V66 HydrophobicContact CG-CG1 3.66Å; F35-V66 HydrophobicContact CG-CG2 3.73Å; F35-V66 HydrophobicContact CZ-CG1 4.41Å; F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.32Å
36D98.5Very high97.4Very high21 Ų2152.7 Ų52.711%0.11228%0.284CS..EExtended strand (participates in β ladder)trans-137.2123.7171.9-160.6-34.9000109R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.88Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 3.68Å; R20-D36 PolarHBondContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 2.69Å; R20-D36 IonicContact NH2-OD1 3.79Å; R20-D36 IonicContact NH2-OD2 3.73Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R34-D36 IonicContact CZ-OD2 3.46Å; R34-D36 IonicContact NH2-OD2 2.78Å; R34-D36 PolarHBondContact NH2-OD2 2.75Å; D36-D38 PolarHBondContact O-N 3.13Å; D36-D38 PolarHBondContact OD1-N 3.25Å; D36-A39 HydrophobicContact CB-CB 4.16Å; D36-A39 WeakPolarHBondContact O-CB 3.43Å; D36-A39 PolarHBondContact O-N 3.49Å; D36-A39 VanDerWaalsContact O-N 3.14Å
37S97.7Very high97.4Very high16 Ų1654.5 Ų54.511%0.11229%0.29CS..THydrogen-bonded Turntrans-63.5-22.9179.964.10000113F21 Q42F21-S37 PolarHBondContact N-OG 2.7Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 2.75Å; S37-Q42 PolarHBondContact O-NE2 2.88Å
38D96.8Very high97.3Very high83 Ų8354.9 Ų54.944%0.44429%0.293SS..THydrogen-bonded Turntrans-88.8-8.4-179.6-69.25.4000112.5R13 R20 D36R13-D38 IonicContact CZ-OD1 3.78Å; R13-D38 IonicContact CZ-OD2 3.38Å; R13-D38 IonicContact NH1-OD1 3.38Å; R13-D38 IonicContact NH1-OD2 3.11Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 3.42Å; R13-D38 PolarHBondContact NH2-OD1 3.1Å; R13-D38 IonicContact NH2-OD2 2.75Å; R13-D38 PolarHBondContact NH2-OD2 2.96Å; R20-D38 WeakPolarHBondContact CD-OD2 3.4Å; R20-D38 IonicContact NE-OD2 2.73Å; D36-D38 PolarHBondContact O-N 3.13Å; D36-D38 PolarHBondContact OD1-N 3.25Å
39A96.8Very high97.2Very high30 Ų3058.1 Ų58.125%0.24832%0.316CS..SBendtrans-71.1141.7175.400000110.6D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.16Å; D36-A39 WeakPolarHBondContact O-CB 3.43Å; D36-A39 PolarHBondContact O-N 3.49Å; D36-A39 VanDerWaalsContact O-N 3.14Å; A39-S41 PolarHBondContact O-N 2.99Å; A39-Q42 WeakPolarHBondContact O-CG 3.48Å; A39-Q42 PolarHBondContact O-N 2.95Å; A39-Q42 VanDerWaalsContact O-N 3.13Å
40A96.1Very high97.2Very high113 Ų11351.6 Ų51.693%0.93428%0.28SS*.THydrogen-bonded Turntrans-60.6-31.617900000113.2
41S94.1Very high97.2Very high52 Ų5248.7 Ų48.736%0.36426%0.262SS..THydrogen-bonded Turntrans-69.8-34178.561.90000112.3A39 R43 E45A39-S41 PolarHBondContact O-N 2.99Å; S41-R43 WeakPolarHBondContact O-CG 3.35Å; S41-R43 PolarHBondContact O-N 3.5Å; S41-R43 VanDerWaalsContact O-N 3.13Å; S41-E45 PolarHBondContact OG-OE1 3.23Å
42Q95.8Very high97.1Very high92 Ų9252.2 Ų52.243%0.4328%0.279SS..  trans38.247.9-167.9-60.6-169.7-34.300112.2F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.49Å; F35-Q42 HydrophobicContact CE2-CB 4.48Å; F35-Q42 WeakPolarHBondContact CE2-O 3.24Å; S37-Q42 PolarHBondContact O-NE2 2.88Å; A39-Q42 WeakPolarHBondContact O-CG 3.48Å; A39-Q42 PolarHBondContact O-N 2.95Å; A39-Q42 VanDerWaalsContact O-N 3.13Å; Q42-K67 WeakPolarHBondContact O-CE 3.35Å; Q42-K67 PolarHBondContact O-NZ 2.74Å
43R97.9Very high96.9Very high150 Ų15058 Ų5857%0.56631%0.306SS*.SBendtrans-124.7157.1180-82.3174.8170.6165.5-1.4110.4F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.44Å; S41-R43 WeakPolarHBondContact O-CG 3.35Å; S41-R43 PolarHBondContact O-N 3.5Å; S41-R43 VanDerWaalsContact O-N 3.13Å; R43-E45 PolarHBondContact O-N 2.98Å; R43-T63 HydrophobicContact CB-CG2 4.46Å; R43-T63 HydrophobicContact CG-CG2 4.04Å
44M98.4Very high96.8Very high12 Ų1258.6 Ų58.66%0.05931%0.308CS..  trans-69.4128.4166.8-171.565.779.600108.1V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.09Å; V33-M44 HydrophobicContact CB-SD 3.75Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.47Å; V33-M44 HydrophobicContact CG2-SD 4.17Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; F35-M44 HydrophobicContact CB-CE 4.29Å; F35-M44 HydrophobicContact CB-SD 3.99Å; M44-W59 HydrophobicContact CB-CE3 4.32Å; M44-W59 HydrophobicContact CG-CE3 4.28Å; M44-W59 HydrophobicContact CG-CZ3 4.04Å; M44-E62 HydrophobicContact CB-CB 4.11Å; M44-E62 HydrophobicContact CG-CB 4.11Å; M44-T63 PolarHBondContact N-OG1 2.86Å; M44-V66 HydrophobicContact CE-CB 3.79Å; M44-V66 HydrophobicContact CE-CG1 4.07Å; M44-V66 HydrophobicContact CE-CG2 3.88Å
45E98.1Very high96.7Very high59 Ų5957.3 Ų57.328%0.27631%0.314SS..EExtended strand (participates in β ladder)trans-117.6141.6-175.5-63.1178.1174.400111V33 R34 S41 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.32Å; R34-E45 PolarHBondContact N-O 3.03Å; R34-E45 PolarHBondContact O-N 2.92Å; S41-E45 PolarHBondContact OG-OE1 3.23Å; R43-E45 PolarHBondContact O-N 2.98Å; E45-R47 VanDerWaalsContact CB-NH1 3.29Å; E45-R47 IonicContact OE2-CZ 2.76Å; E45-R47 IonicContact OE2-NH1 3.55Å; E45-R47 PolarHBondContact OE2-NH1 3.01Å; E45-R47 VanDerWaalsContact OE2-NH1 3.13Å; E45-R47 IonicContact OE2-NH2 3.7Å; E45-R47 PolarHBondContact OE2-NH2 2.82Å
46P98Very high96.6Very high41 Ų4161.7 Ų61.727%0.26634%0.343SS..EExtended strand (participates in β ladder)trans-66.2148.5173.828.4-34.1000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 3.95Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å
47R97.9Very high96.6Very high108 Ų10868.9 Ų68.941%0.40838%0.376SS..  trans-130.61.3174.1-64.6-63.5-179.4-104.33.9113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.19Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; Q31-R47 CarbonylContact O-C 3.6Å; F32-R47 PolarHBondContact O-N 2.82Å; R34-R47 HydrophobicContact CB-CG 3.8Å; E45-R47 VanDerWaalsContact CB-NH1 3.29Å; E45-R47 IonicContact OE2-CZ 2.76Å; E45-R47 IonicContact OE2-NH1 3.55Å; E45-R47 PolarHBondContact OE2-NH1 3.01Å; E45-R47 VanDerWaalsContact OE2-NH1 3.13Å; E45-R47 IonicContact OE2-NH2 3.7Å; E45-R47 PolarHBondContact OE2-NH2 2.82Å
48A96.1Very high96.6Very high7 Ų769 Ų696%0.05838%0.375CS..SBendtrans-139.2142.917200000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.47Å; F32-A48 HydrophobicContact CB-CB 4.3Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.32Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.17Å; A48-W50 PolarHBondContact O-N 2.91Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.03Å
49P95.6Very high96.6Very high104 Ų10467 Ų6768%0.67536%0.361SS*.G310 helixtrans-58.4-36.4-175.5-27.135000114.1I51 E52P49-I51 PolarHBondContact O-N 3.28Å; P49-E52 WeakPolarHBondContact O-CB 3.3Å; P49-E52 PolarHBondContact O-N 2.79Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W95.2Very high96.7Very high18 Ų1869.3 Ų69.37%0.06837%0.369CS..G310 helixtrans-68.4-17.2-177.157-104.7000114.2V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.38Å; V27-W50 HydrophobicContact CB-CZ2 4.45Å; V27-W50 HydrophobicContact CG2-CH2 3.97Å; F32-W50 HydrophobicContact CB-CH2 3.26Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.22Å; F32-W50 HydrophobicContact CD1-CH2 4.29Å; F32-W50 AromaticContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CH2 3.76Å; F32-W50 HydrophobicContact CD2-CZ3 4.23Å; F32-W50 AromaticContact CG-CH2 3.54Å; F32-W50 HydrophobicContact CG-CH2 3.54Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.42Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.32Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.17Å; A48-W50 PolarHBondContact O-N 2.91Å; W50-Q53 WeakPolarHBondContact O-CG 3.37Å; W50-Y170 HydrophobicContact CH2-CG 4.32Å; W50-Y170 HydrophobicContact CZ3-CD1 4.05Å; W50-Y170 AromaticContact CZ3-CG 3.97Å; W50-Y170 HydrophobicContact CZ3-CG 3.97Å; W50-N173 HydrophobicContact CE3-CB 4.14Å; W50-T177 VanDerWaalsContact CD1-OG1 3.28Å; W50-L178 HydrophobicContact CD2-CD1 4.46Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.37Å
51I96.9Very high96.8Very high0 Ų064.6 Ų64.60%033%0.331CS..G310 helixtrans-85.9-19.3174.8-164.470.7000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.93Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.28Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.33Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.03Å; P49-I51 PolarHBondContact O-N 3.28Å; I51-Q53 PolarHBondContact O-N 2.85Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.71Å; I51-E54 HydrophobicContact CG1-CG 4.25Å; I51-E54 WeakPolarHBondContact O-CB 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.4Å; I51-E54 PolarHBondContact O-N 2.89Å; I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.3Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.06Å; I51-W59 HydrophobicContact CG2-CZ2 4.4Å; I51-W59 WeakPolarHBondContact O-CZ2 3.2Å; I51-Y170 HydrophobicContact CD1-CD1 3.67Å; I51-Y170 HydrophobicContact CD1-CE1 3.49Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.49Å
52E95Very high97Very high124 Ų12463 Ų6358%0.57932%0.318SS*.THydrogen-bonded Turntrans-64.9-20.1-177.8-62.3-179.1-173.100113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 3.95Å; P49-E52 WeakPolarHBondContact O-CB 3.3Å; P49-E52 PolarHBondContact O-N 2.79Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 2.88Å
53Q94.3Very high97.1Very high122 Ų12259.1 Ų59.157%0.5730%0.301SS*.THydrogen-bonded Turntrans-70.3-13.5174.674.8-171.627.300113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.37Å; I51-Q53 PolarHBondContact O-N 2.85Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.38Å; Q53-N173 PolarHBondContact NE2-OD1 3.38Å
54E96.4Very high97.1Very high12 Ų1260 Ų606%0.05630%0.304CS..SBendtrans-65.1137.9174.8-71.1-64.7163.900111.3I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.71Å; I51-E54 HydrophobicContact CG1-CG 4.25Å; I51-E54 WeakPolarHBondContact O-CB 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.4Å; I51-E54 PolarHBondContact O-N 2.89Å; E52-E54 PolarHBondContact O-N 2.88Å; E54-Y58 HydrophobicContact CB-CD1 3.41Å; E54-Y58 VanDerWaalsContact CB-CD1 3.41Å; E54-Y58 HydrophobicContact CB-CE1 3.98Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 3.86Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.02Å; E54-Y58 HydrophobicContact CG-CG 4.05Å; E54-W59 HydrophobicContact CB-CZ2 4.39Å; E54-W59 PolarHBondContact O-NE1 3.23Å; E54-R169 IonicContact OE1-CZ 2.67Å; E54-R169 IonicContact OE1-NE 2.7Å; E54-R169 PolarHBondContact OE1-NE 3.13Å; E54-R169 IonicContact OE1-NH2 3.72Å; E54-R169 PolarHBondContact OE1-NH2 2.88Å; E54-R169 IonicContact OE2-CZ 3.57Å; E54-R169 IonicContact OE2-NE 3.13Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E54-N173 PolarHBondContact OE1-ND2 3.03Å
55G96.5Very high97.1Very high34 Ų3464.4 Ų64.435%0.35132%0.323SS..  trans-73.2169.2-175.500000114.1E57 Y58 W59G55-E57 VanDerWaalsContact C-N 3.25Å; G55-E57 PolarHBondContact O-N 3.4Å; G55-Y58 WeakPolarHBondContact O-CB 3.23Å; G55-Y58 PolarHBondContact O-N 3.43Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.17Å
56P96.9Very high97.1Very high98 Ų9861.7 Ų61.764%0.63631%0.31SS*.Hα-helixtrans-58.5-34.4-178.523.1-33.5000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.01Å; P56-W59 PolarHBondContact O-N 3.07Å; P56-D60 WeakPolarHBondContact O-CB 3.38Å; P56-D60 PolarHBondContact O-N 3.2Å
57E97.6Very high97.1Very high172 Ų17264 Ų6480%0.80432%0.316SS*.Hα-helixtrans-61.1-36.6177.8-65.4-179.2177.200112.8G55 G61G55-E57 VanDerWaalsContact C-N 3.25Å; G55-E57 PolarHBondContact O-N 3.4Å; E57-G61 PolarHBondContact O-N 3.18Å
58Y97.5Very high97.1Very high19 Ų1961.6 Ų61.68%0.07532%0.319CS..Hα-helixtrans-63.8-52.5174.4168.4-94.8000110.2I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.3Å; E54-Y58 HydrophobicContact CB-CD1 3.41Å; E54-Y58 VanDerWaalsContact CB-CD1 3.41Å; E54-Y58 HydrophobicContact CB-CE1 3.98Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 3.86Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.02Å; E54-Y58 HydrophobicContact CG-CG 4.05Å; G55-Y58 WeakPolarHBondContact O-CB 3.23Å; G55-Y58 PolarHBondContact O-N 3.43Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.01Å; Y58-D60 PolarHBondContact O-N 3.49Å; Y58-G61 WeakPolarHBondContact O-CA 3.44Å; Y58-G61 PolarHBondContact O-N 2.94Å; Y58-G61 VanDerWaalsContact O-N 3.13Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.48Å; Y58-E62 WeakPolarHBondContact O-CG 3.5Å; Y58-E62 PolarHBondContact O-N 3.45Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 AromaticContact CD2-CZ3 3.72Å; Y58-W166 HydrophobicContact CD2-CZ3 3.72Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 AromaticContact CE2-CZ3 3.59Å; Y58-W166 HydrophobicContact CE2-CZ3 3.59Å; Y58-Y170 HydrophobicContact CE2-CE1 4.15Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.33Å; Y58-Y170 PolarHBondContact OH-OH 3.49Å
59W98.3Very high97.1Very high40 Ų4063.9 Ų63.915%0.15233%0.329CS..Hα-helixtrans-63-39.7-177.8-66.6113.1000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; M44-W59 HydrophobicContact CB-CE3 4.32Å; M44-W59 HydrophobicContact CG-CE3 4.28Å; M44-W59 HydrophobicContact CG-CZ3 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.49Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.06Å; I51-W59 HydrophobicContact CG2-CZ2 4.4Å; I51-W59 WeakPolarHBondContact O-CZ2 3.2Å; E54-W59 HydrophobicContact CB-CZ2 4.39Å; E54-W59 PolarHBondContact O-NE1 3.23Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 3.07Å; W59-T63 WeakPolarHBondContact O-CB 3.45Å; W59-T63 PolarHBondContact O-N 2.72Å; W59-T63 PolarHBondContact O-OG1 3.02Å
60D98.1Very high97.2Very high79 Ų7960 Ų6042%0.42230%0.303SS..Hα-helixtrans-68-37.4174.7-77.2-20.5000111.8P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.38Å; P56-D60 PolarHBondContact O-N 3.2Å; Y58-D60 PolarHBondContact O-N 3.49Å; D60-R64 WeakPolarHBondContact O-CB 3.05Å; D60-R64 WeakPolarHBondContact O-CG 3.44Å; D60-R64 PolarHBondContact O-N 2.82Å; D60-R64 PolarHBondContact O-NE 2.8Å; D60-R64 VanDerWaalsContact O-NE 3.16Å
61G98.2Very high97.3Very high14 Ų1463.9 Ų63.914%0.14432%0.322CS..Hα-helixtrans-63.9-51.8174.500000112.3E57 Y58 T63 R64 K65E57-G61 PolarHBondContact O-N 3.18Å; Y58-G61 WeakPolarHBondContact O-CA 3.44Å; Y58-G61 PolarHBondContact O-N 2.94Å; Y58-G61 VanDerWaalsContact O-N 3.13Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 3.42Å; G61-R64 PolarHBondContact O-N 2.84Å; G61-K65 WeakPolarHBondContact O-CG 3.48Å; G61-K65 PolarHBondContact O-N 3.25Å
62E98Very high97.3Very high17 Ų1766.9 Ų66.98%0.07934%0.341CS..Hα-helixtrans-63.8-39.3178.3-69.9-56.4107.600111.6M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.11Å; M44-E62 HydrophobicContact CG-CB 4.11Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.48Å; Y58-E62 WeakPolarHBondContact O-CG 3.5Å; Y58-E62 PolarHBondContact O-N 3.45Å; E62-R64 VanDerWaalsContact C-N 3.35Å; E62-R64 PolarHBondContact O-N 2.75Å; E62-K65 PolarHBondContact O-N 3.14Å; E62-K65 WeakPolarHBondContact OE1-CD 3.36Å; E62-K65 IonicContact OE1-NZ 2.72Å; E62-K65 PolarHBondContact OE1-NZ 3.22Å; E62-V66 WeakPolarHBondContact O-CB 2.97Å; E62-V66 WeakPolarHBondContact O-CG1 3.26Å; E62-V66 PolarHBondContact O-N 2.84Å
63T98.5Very high97.5Very high12 Ų1261 Ų617%0.07431%0.314CS..Hα-helixtrans-61.3-41.9173.7-63.60000111.8R43 M44 W59 G61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.46Å; R43-T63 HydrophobicContact CG-CG2 4.04Å; M44-T63 PolarHBondContact N-OG1 2.86Å; W59-T63 WeakPolarHBondContact O-CB 3.45Å; W59-T63 PolarHBondContact O-N 2.72Å; W59-T63 PolarHBondContact O-OG1 3.02Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 3.42Å; T63-V66 WeakPolarHBondContact O-CG1 3.2Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.49Å; T63-K67 WeakPolarHBondContact O-CG 3.21Å; T63-K67 PolarHBondContact O-N 3.02Å; T63-K67 VanDerWaalsContact O-N 3.12Å
64R98.3Very high97.6Very high169 Ų16960.2 Ų60.264%0.63831%0.305SS*.Hα-helixtrans-64.9-45.8176.4-81.7179.2-82135-8.9111.9D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.05Å; D60-R64 WeakPolarHBondContact O-CG 3.44Å; D60-R64 PolarHBondContact O-N 2.82Å; D60-R64 PolarHBondContact O-NE 2.8Å; D60-R64 VanDerWaalsContact O-NE 3.16Å; G61-R64 PolarHBondContact O-N 2.84Å; E62-R64 VanDerWaalsContact C-N 3.35Å; E62-R64 PolarHBondContact O-N 2.75Å; R64-K67 PolarHBondContact O-N 2.91Å; R64-A68 PolarHBondContact O-N 3.4Å
65K97.3Very high97.6Very high103 Ų10363.5 Ų63.545%0.44833%0.326SS..Hα-helixtrans-61.3-46.4178.5-68.7174.9-165.6162.80111.9G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CG 3.48Å; G61-K65 PolarHBondContact O-N 3.25Å; E62-K65 PolarHBondContact O-N 3.14Å; E62-K65 WeakPolarHBondContact OE1-CD 3.36Å; E62-K65 IonicContact OE1-NZ 2.72Å; E62-K65 PolarHBondContact OE1-NZ 3.22Å; K65-K67 VanDerWaalsContact C-N 3.33Å; K65-K67 PolarHBondContact O-N 3.22Å; K65-A68 WeakPolarHBondContact O-CB 3.47Å; K65-A68 PolarHBondContact O-N 2.83Å; K65-H69 PolarHBondContact O-CD2 3.13Å; K65-H69 PolarHBondContact O-N 3.13Å
66V97.9Very high97.7Very high2 Ų263.7 Ų63.71%0.01232%0.319CS..Hα-helixtrans-68-33.7-178.177.30000112.1F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CG2 3.76Å; F21-V66 WeakPolarHBondContact CE1-O 3.46Å; A23-V66 HydrophobicContact CB-CG2 3.47Å; A23-V66 VanDerWaalsContact CB-CG2 3.47Å; F35-V66 HydrophobicContact CB-CG1 4.09Å; F35-V66 HydrophobicContact CB-CG2 3.72Å; F35-V66 HydrophobicContact CD1-CG1 4.3Å; F35-V66 HydrophobicContact CD1-CG2 3.92Å; F35-V66 HydrophobicContact CD2-CG1 3.36Å; F35-V66 HydrophobicContact CD2-CG2 4.31Å; F35-V66 HydrophobicContact CE2-CG1 3.76Å; F35-V66 HydrophobicContact CG-CB 4.38Å; F35-V66 HydrophobicContact CG-CG1 3.66Å; F35-V66 HydrophobicContact CG-CG2 3.73Å; F35-V66 HydrophobicContact CZ-CG1 4.41Å; M44-V66 HydrophobicContact CE-CB 3.79Å; M44-V66 HydrophobicContact CE-CG1 4.07Å; M44-V66 HydrophobicContact CE-CG2 3.88Å; E62-V66 WeakPolarHBondContact O-CB 2.97Å; E62-V66 WeakPolarHBondContact O-CG1 3.26Å; E62-V66 PolarHBondContact O-N 2.84Å; T63-V66 WeakPolarHBondContact O-CG1 3.2Å; V66-H69 PolarHBondContact O-N 3.13Å; V66-S70 PolarHBondContact O-N 2.75Å
67K97.9Very high97.7Very high91 Ų9159.4 Ų59.440%0.39629%0.291SS..Hα-helixtrans-66-39.8170.9-75-175.6179.6-172.80112.4F35 Q42 T63 R64 K65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.32Å; Q42-K67 WeakPolarHBondContact O-CE 3.35Å; Q42-K67 PolarHBondContact O-NZ 2.74Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.49Å; T63-K67 WeakPolarHBondContact O-CG 3.21Å; T63-K67 PolarHBondContact O-N 3.02Å; T63-K67 VanDerWaalsContact O-N 3.12Å; R64-K67 PolarHBondContact O-N 2.91Å; K65-K67 VanDerWaalsContact C-N 3.33Å; K65-K67 PolarHBondContact O-N 3.22Å; K67-S70 WeakPolarHBondContact O-CB 3.5Å; K67-S70 PolarHBondContact O-N 3.26Å; K67-Q71 PolarHBondContact O-N 3.35Å
68A97.9Very high97.6Very high56 Ų5653 Ų5346%0.46327%0.271SS..Hα-helixtrans-61.6-45172.900000111.2R64 K65 S70 Q71 T72R64-A68 PolarHBondContact O-N 3.4Å; K65-A68 WeakPolarHBondContact O-CB 3.47Å; K65-A68 PolarHBondContact O-N 2.83Å; A68-S70 VanDerWaalsContact C-N 3.32Å; A68-S70 PolarHBondContact O-N 2.9Å; A68-Q71 PolarHBondContact O-N 3.09Å; A68-Q71 VanDerWaalsContact O-N 3.12Å; A68-T72 PolarHBondContact O-N 3.2Å; A68-T72 PolarHBondContact O-OG1 2.59Å
69H97.4Very high97.6Very high56 Ų5654.7 Ų54.726%0.25928%0.283SS..Hα-helixtrans-61.9-36.9174.9-71.6-38.8000113.3F8 F21 K65 V66 Q71 T72 H73 R96F8-H69 AromaticContact CE1-CD2 3.97Å; F21-H69 HydrophobicContact CE1-CB 4.5Å; F21-H69 HydrophobicContact CZ-CB 3.96Å; K65-H69 PolarHBondContact O-CD2 3.13Å; K65-H69 PolarHBondContact O-N 3.13Å; V66-H69 PolarHBondContact O-N 3.13Å; H69-Q71 VanDerWaalsContact C-N 3.28Å; H69-Q71 PolarHBondContact O-N 3.41Å; H69-T72 PolarHBondContact O-N 2.65Å; H69-H73 PolarHBondContact O-N 3.46Å; H69-H73 PolarHBondContact O-ND1 2.88Å; H69-R96 PolarHBondContact CE1-NH1 3.2Å
70S97.6Very high97.6Very high21 Ų2153.2 Ų53.215%0.14728%0.278CS..Hα-helixtrans-59-40.7173.5-179.10000111.7F21 V66 K67 A68 R74F21-S70 WeakPolarHBondContact CB-OG 3.48Å; F21-S70 VanDerWaalsContact CD1-CB 3.47Å; V66-S70 PolarHBondContact O-N 2.75Å; K67-S70 WeakPolarHBondContact O-CB 3.5Å; K67-S70 PolarHBondContact O-N 3.26Å; A68-S70 VanDerWaalsContact C-N 3.32Å; A68-S70 PolarHBondContact O-N 2.9Å; S70-R74 PolarHBondContact O-N 3.32Å; S70-R74 VanDerWaalsContact O-N 3.09Å
71Q97.4Very high97.5Very high100 Ų10052.9 Ų52.947%0.46727%0.271SS..Hα-helixtrans-70-40.4177-65.7-56-39.800112.3K67 A68 H69 R74 V75K67-Q71 PolarHBondContact O-N 3.35Å; A68-Q71 PolarHBondContact O-N 3.09Å; A68-Q71 VanDerWaalsContact O-N 3.12Å; H69-Q71 VanDerWaalsContact C-N 3.28Å; H69-Q71 PolarHBondContact O-N 3.41Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.4Å; Q71-V75 PolarHBondContact O-N 2.88Å; Q71-V75 VanDerWaalsContact O-N 3.15Å
72T97.1Very high97.5Very high64 Ų6454.3 Ų54.339%0.39329%0.285SS..Hα-helixtrans-57.6-49.9172.9-51.90000110.9A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.2Å; A68-T72 PolarHBondContact O-OG1 2.59Å; H69-T72 PolarHBondContact O-N 2.65Å; T72-R74 VanDerWaalsContact C-N 3.25Å; T72-R74 PolarHBondContact O-N 2.8Å; T72-V75 WeakPolarHBondContact O-CB 3.41Å; T72-V75 PolarHBondContact O-N 3.15Å; T72-D76 VanDerWaalsContact O-CG 3.24Å; T72-D76 PolarHBondContact O-N 3.13Å
73H97.4Very high97.4Very high0 Ų056.5 Ų56.50%029%0.293CS..Hα-helixtrans-64.3-29.7-179.8-75.778.7000113.2F21 H69 D76 L77F21-H73 HydrophobicContact CD2-CB 4.15Å; F21-H73 HydrophobicContact CE2-CB 4.01Å; F21-H73 AromaticContact CE2-CE1 3.81Å; F21-H73 AromaticContact CE2-CG 3.6Å; F21-H73 AromaticContact CE2-ND1 3.42Å; F21-H73 WeakPolarHBondContact CE2-ND1 3.19Å; F21-H73 AromaticContact CZ-ND1 3.99Å; H69-H73 PolarHBondContact O-N 3.46Å; H69-H73 PolarHBondContact O-ND1 2.88Å; H73-D76 PolarHBondContact O-N 2.78Å; H73-L77 WeakPolarHBondContact O-CG 3.41Å; H73-L77 PolarHBondContact O-N 2.82Å
74R97.1Very high97.4Very high105 Ų10559.1 Ų59.140%0.39630%0.303SS..Hα-helixtrans-63.2-44.2172.4-177-179.773107.76.8111.2E18 P19 S70 Q71 T72 G78E18-R74 IonicContact OE1-NH1 3.86Å; E18-R74 WeakPolarHBondContact OE2-CD 3.37Å; E18-R74 IonicContact OE2-NE 3.89Å; P19-R74 HydrophobicContact CG-CG 4.24Å; S70-R74 PolarHBondContact O-N 3.32Å; S70-R74 VanDerWaalsContact O-N 3.09Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.4Å; T72-R74 VanDerWaalsContact C-N 3.25Å; T72-R74 PolarHBondContact O-N 2.8Å; R74-G78 PolarHBondContact O-N 2.81Å
75V97.2Very high97.3Very high82 Ų8258.4 Ų58.450%0.49731%0.311SS..Hα-helixtrans-67-39.7175.2176.70000110.9Q71 T72 L77 G78 T79Q71-V75 PolarHBondContact O-N 2.88Å; Q71-V75 VanDerWaalsContact O-N 3.15Å; T72-V75 WeakPolarHBondContact O-CB 3.41Å; T72-V75 PolarHBondContact O-N 3.15Å; V75-L77 PolarHBondContact O-N 3.08Å; V75-G78 PolarHBondContact O-N 2.97Å; V75-T79 WeakPolarHBondContact O-CB 2.97Å; V75-T79 PolarHBondContact O-N 2.04Å; V75-T79 PolarHBondContact O-OG1 2.99Å
76D97.3Very high97.3Very high37 Ų3756.4 Ų56.420%0.19830%0.304CS..Hα-helixtrans-62-43.3178.4-64.5-21.6000111.4T72 H73 G78 T79 L80 V94T72-D76 VanDerWaalsContact O-CG 3.24Å; T72-D76 PolarHBondContact O-N 3.13Å; H73-D76 PolarHBondContact O-N 2.78Å; D76-G78 VanDerWaalsContact C-N 3.32Å; D76-G78 PolarHBondContact O-N 3.36Å; D76-T79 PolarHBondContact O-N 3.37Å; D76-L80 HydrophobicContact CB-CD1 4.49Å; D76-L80 WeakPolarHBondContact O-CB 3.04Å; D76-L80 VanDerWaalsContact O-CG 3.27Å; D76-L80 WeakPolarHBondContact O-CG 3.46Å; D76-L80 PolarHBondContact O-N 2.7Å; D76-V94 HydrophobicContact CB-CG1 4.5Å
77L97.7Very high97.1Very high9 Ų960.1 Ų60.15%0.04733%0.329CS..Hα-helixtrans-55.8-45.3175.4-82.5165.6000112.3S10 P19 H73 V75 R81 H92 V94 Y117S10-L77 VanDerWaalsContact OG-CD1 3.25Å; S10-L77 WeakPolarHBondContact OG-CD1 3.01Å; P19-L77 HydrophobicContact CB-CD1 3.59Å; P19-L77 HydrophobicContact CG-CD1 3.61Å; H73-L77 WeakPolarHBondContact O-CG 3.41Å; H73-L77 PolarHBondContact O-N 2.82Å; V75-L77 PolarHBondContact O-N 3.08Å; L77-R81 VanDerWaalsContact O-CB 3.24Å; L77-R81 WeakPolarHBondContact O-CB 3.4Å; L77-R81 PolarHBondContact O-N 2.69Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.06Å; L77-H92 WeakPolarHBondContact CD2-O 3.5Å; L77-V94 HydrophobicContact CD2-CB 4.37Å; L77-V94 HydrophobicContact CD2-CG2 3.66Å; L77-V94 HydrophobicContact CG-CB 4.44Å; L77-V94 HydrophobicContact CG-CG2 3.83Å; L77-Y117 HydrophobicContact CD2-CE2 4.45Å
78G95.9Very high96.7Very high37 Ų3762.3 Ų62.338%0.38134%0.341SS..Hα-helixtrans-68.1-41.7177.500000112.7R74 V75 D76 G82R74-G78 PolarHBondContact O-N 2.81Å; V75-G78 PolarHBondContact O-N 2.97Å; D76-G78 VanDerWaalsContact C-N 3.32Å; D76-G78 PolarHBondContact O-N 3.36Å; G78-G82 PolarHBondContact O-N 2.84Å; G78-G82 VanDerWaalsContact O-N 3.13Å
79T97.3Very high96.4Very high54 Ų5463.8 Ų63.833%0.33135%0.353SS..Hα-helixtrans-63.3-49.3178.9-57.30000111.6V75 D76 G82 Y83V75-T79 WeakPolarHBondContact O-CB 2.97Å; V75-T79 PolarHBondContact O-N 2.04Å; V75-T79 PolarHBondContact O-OG1 2.99Å; D76-T79 PolarHBondContact O-N 3.37Å; T79-G82 PolarHBondContact O-N 2.86Å; T79-Y83 HydrophobicContact CG2-CD1 4.48Å; T79-Y83 HydrophobicContact CG2-CD2 4.33Å; T79-Y83 HydrophobicContact CG2-CE1 3.97Å; T79-Y83 HydrophobicContact CG2-CE2 3.79Å; T79-Y83 PolarHBondContact O-N 2.82Å
80L97.8Very high96.2Very high9 Ų962.1 Ų62.15%0.04735%0.351CS..Hα-helixtrans-65.3-44.9-178.9-69.5166.9000111.1D76 G82 Y83 Y84 V94 Y117 Y122D76-L80 HydrophobicContact CB-CD1 4.49Å; D76-L80 WeakPolarHBondContact O-CB 3.04Å; D76-L80 VanDerWaalsContact O-CG 3.27Å; D76-L80 WeakPolarHBondContact O-CG 3.46Å; D76-L80 PolarHBondContact O-N 2.7Å; L80-G82 PolarHBondContact O-N 3.21Å; L80-Y83 HydrophobicContact CD2-CD2 4.44Å; L80-Y83 PolarHBondContact O-N 2.86Å; L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.21Å; L80-Y84 PolarHBondContact O-N 3.47Å; L80-V94 HydrophobicContact CD1-CG1 4.5Å; L80-V94 HydrophobicContact CD1-CG2 3.5Å; L80-V94 VanDerWaalsContact CD1-CG2 3.5Å; L80-Y117 HydrophobicContact CB-CD1 4.27Å; L80-Y117 HydrophobicContact CB-CD2 4.11Å; L80-Y117 HydrophobicContact CB-CE1 3.97Å; L80-Y117 HydrophobicContact CB-CE2 3.8Å; L80-Y117 HydrophobicContact CB-CG 4.32Å; L80-Y117 HydrophobicContact CD1-CD2 3.66Å; L80-Y117 HydrophobicContact CD1-CE2 4.07Å; L80-Y117 HydrophobicContact CD1-CG 4Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.2Å; L80-Y122 HydrophobicContact CD2-CD2 4.09Å; L80-Y122 HydrophobicContact CD2-CE1 3.61Å; L80-Y122 HydrophobicContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.46Å; L80-Y122 HydrophobicContact CD2-CG 4.43Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.46Å
81R96.8Very high96.2Very high73 Ų7364.6 Ų64.628%0.27537%0.369SS..Hα-helixtrans-52.4-42.1173.2-173.7-174.968.8173.411111.7L77 N85 Q86 E88 Y117L77-R81 VanDerWaalsContact O-CB 3.24Å; L77-R81 WeakPolarHBondContact O-CB 3.4Å; L77-R81 PolarHBondContact O-N 2.69Å; L77-R81 VanDerWaalsContact O-N 3.12Å; R81-N85 PolarHBondContact O-N 2.98Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.84Å; R81-Q86 WeakPolarHBondContact CG-O 3.29Å; R81-Q86 PolarHBondContact O-N 3Å; R81-E88 IonicContact CZ-OE1 2.74Å; R81-E88 IonicContact NH1-OE1 2.67Å; R81-E88 IonicContact NH2-OE1 3.07Å; R81-E88 PolarHBondContact NH2-OE1 3.24Å; R81-Y117 PolarHBondContact N-OH 3.45Å
82G96.8Very high96.2Very high43 Ų4360.6 Ų60.644%0.44335%0.35SS..Hα-helixtrans-64.6-48.617500000113.2G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.84Å; G78-G82 VanDerWaalsContact O-N 3.13Å; T79-G82 PolarHBondContact O-N 2.86Å; L80-G82 PolarHBondContact O-N 3.21Å; G82-Y84 PolarHBondContact O-N 2.99Å; G82-N85 PolarHBondContact O-N 3.39Å; G82-N85 PolarHBondContact O-OD1 2.84Å
83Y97.6Very high96.3Very high63 Ų6359.2 Ų59.225%0.24734%0.342CS..Hα-helixtrans-59.4-35.4178.2-70.2-10.4000113.3T79 L80 T141 K145T79-Y83 HydrophobicContact CG2-CD1 4.48Å; T79-Y83 HydrophobicContact CG2-CD2 4.33Å; T79-Y83 HydrophobicContact CG2-CE1 3.97Å; T79-Y83 HydrophobicContact CG2-CE2 3.79Å; T79-Y83 PolarHBondContact O-N 2.82Å; L80-Y83 HydrophobicContact CD2-CD2 4.44Å; L80-Y83 PolarHBondContact O-N 2.86Å; Y83-T141 HydrophobicContact CE1-CG2 4.14Å; Y83-T141 HydrophobicContact CE2-CG2 4.13Å; Y83-K145 PolarHBondContact OH-NZ 3.37Å
84Y97.4Very high96.3Very high68 Ų6859.2 Ų59.227%0.26734%0.342SS..THydrogen-bonded Turntrans-90.33.7178.3-69.4-74.7000113.8L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.21Å; L80-Y84 PolarHBondContact O-N 3.47Å; G82-Y84 PolarHBondContact O-N 2.99Å; Y84-Q86 PolarHBondContact O-N 3.22Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.37Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.38Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 3.49Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 3.18Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å
85N96.6Very high96.4Very high153 Ų15357.8 Ų57.882%0.81834%0.339SS*.THydrogen-bonded Turntrans50.939.4-177.2-59.7-55.7000113.3R81 G82R81-N85 PolarHBondContact O-N 2.98Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 3.39Å; G82-N85 PolarHBondContact O-OD1 2.84Å
86Q96.5Very high96.5Very high62 Ų6255.2 Ų55.229%0.2932%0.321SS..  trans-87.2150.5-176.7-70.7166.8-35.600111.8R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.84Å; R81-Q86 WeakPolarHBondContact CG-O 3.29Å; R81-Q86 PolarHBondContact O-N 3Å; Y84-Q86 PolarHBondContact O-N 3.22Å; Q86-H92 PolarHBondContact NE2-CE1 3.41Å; Q86-H92 PolarHBondContact OE1-CE1 3.12Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-H92 PolarHBondContact OE1-ND1 2.73Å; Q86-Y117 PolarHBondContact OE1-OH 3.28Å
87S94.6Very high96.5Very high79 Ų7954.7 Ų54.755%0.55232%0.318SS*.  trans-70.2153.3-178.673.40000113A89 G90S87-A89 PolarHBondContact O-N 2.94Å; S87-G90 PolarHBondContact O-N 2.86Å
88E90.3Very high96.5Very high138 Ų13854.4 Ų54.465%0.64532%0.316SS*.THydrogen-bonded Turntrans-69-20.7176.4-54.8-153124.200114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.36Å; P14-E88 WeakPolarHBondContact CG-O 3.17Å; R81-E88 IonicContact CZ-OE1 2.74Å; R81-E88 IonicContact NH1-OE1 2.67Å; R81-E88 IonicContact NH2-OE1 3.07Å; R81-E88 PolarHBondContact NH2-OE1 3.24Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.69Å
89A91.4Very high96.6Very high86 Ų8652.7 Ų52.771%0.71130%0.298SS*.THydrogen-bonded Turntrans-76.1-14.3178.800000113.1S87S87-A89 PolarHBondContact O-N 2.94Å
90G92.7Very high96.7Very high22 Ų2250.1 Ų50.123%0.22728%0.282CS..SBendtrans-77.3134.5179.500000112.6P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.3Å; S87-G90 PolarHBondContact O-N 2.86Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 2.69Å; G90-H92 PolarHBondContact O-CD2 3.36Å
91S96.7Very high96.7Very high73 Ų7350.6 Ų50.651%0.5129%0.285SS..  trans-85.1133.1166.2-178.20000109S12S12-S91 PolarHBondContact O-OG 2.9Å
92H98.1Very high96.8Very high15 Ų1547.1 Ų47.17%0.06927%0.272CS..  trans-131.8152-174.2-63.6-72.3000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.34Å; S12-H92 PolarHBondContact N-O 3.11Å; S12-H92 PolarHBondContact OG-N 2.91Å; S12-H92 PolarHBondContact OG-O 3.32Å; L77-H92 HydrophobicContact CD2-CB 4.06Å; L77-H92 WeakPolarHBondContact CD2-O 3.5Å; Q86-H92 PolarHBondContact NE2-CE1 3.41Å; Q86-H92 PolarHBondContact OE1-CE1 3.12Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-H92 PolarHBondContact OE1-ND1 2.73Å; G90-H92 PolarHBondContact O-CD2 3.36Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.42Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 3.43Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.48Å; H92-D118 IonicContact CG-OD1 3.81Å; H92-D118 IonicContact CG-OD2 3.52Å; H92-D118 IonicContact ND1-OD1 3.23Å; H92-D118 IonicContact ND1-OD2 2.76Å; H92-D118 PolarHBondContact ND1-OD2 3.18Å
93T98.5Very high96.8Very high36 Ų3645.7 Ų45.722%0.22126%0.257CS..EExtended strand (participates in β ladder)trans-124.6126.4-178.1-56.10000110.7T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.94Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.47Å; V11-T93 HydrophobicContact CG2-CG2 4.06Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; T93-Y117 CarbonylContact O-C 3.48Å; T93-Y117 WeakPolarHBondContact O-CA 3.17Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.35Å; T93-D118 PolarHBondContact N-OD1 2.87Å; T93-D118 PolarHBondContact O-N 3.44Å
94V98.6Very high96.5Very high0 Ų047.9 Ų47.90%028%0.282CS..EExtended strand (participates in β ladder)trans-106.8130.7166.8176.90000108.2T9 S10 D76 L77 L80 Y115 Y117T9-V94 WeakPolarHBondContact CA-O 3.36Å; S10-V94 PolarHBondContact N-O 2.87Å; S10-V94 PolarHBondContact O-N 2.92Å; D76-V94 HydrophobicContact CB-CG1 4.5Å; L77-V94 HydrophobicContact CD2-CB 4.37Å; L77-V94 HydrophobicContact CD2-CG2 3.66Å; L77-V94 HydrophobicContact CG-CB 4.44Å; L77-V94 HydrophobicContact CG-CG2 3.83Å; L80-V94 HydrophobicContact CD1-CG1 4.5Å; L80-V94 HydrophobicContact CD1-CG2 3.5Å; L80-V94 VanDerWaalsContact CD1-CG2 3.5Å; V94-Y115 HydrophobicContact CG1-CD1 4.05Å; V94-Y115 HydrophobicContact CG1-CE1 4.34Å; V94-Y117 HydrophobicContact CG2-CD2 3.63Å; V94-Y117 HydrophobicContact CG2-CE2 3.91Å
95Q98.6Very high96.3Very high75 Ų7548.9 Ų48.935%0.3529%0.292SS..EExtended strand (participates in β ladder)trans-122.9143.8173.6-55.7-177.8-84.700109.9F8 T9 T93 Y115 A116F8-Q95 CarbonylContact O-C 3.58Å; F8-Q95 VanDerWaalsContact O-CA 3.26Å; F8-Q95 WeakPolarHBondContact O-CA 3.48Å; T9-Q95 HydrophobicContact CG2-CG 4.1Å; T9-Q95 PolarHBondContact OG1-NE2 3.34Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; Q95-Y115 CarbonylContact O-C 3.56Å; Q95-Y115 VanDerWaalsContact O-CA 3.27Å; Q95-Y115 WeakPolarHBondContact O-CA 3.33Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 2.88Å; Q95-A116 PolarHBondContact O-N 2.92Å
96R98.6Very high96Very high27 Ų2745.9 Ų45.910%0.10227%0.269CS..EExtended strand (participates in β ladder)trans-130.5134.8172.4178-168.6172.1-157.6-11.1109.5F7 F8 H69 C98 H113 Q114 Y115F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.45Å; F8-R96 HydrophobicContact CB-CB 4.29Å; F8-R96 HydrophobicContact CD2-CB 4.19Å; F8-R96 HydrophobicContact CD2-CG 4.23Å; F8-R96 PolarHBondContact N-O 3.45Å; F8-R96 PolarHBondContact O-N 2.99Å; H69-R96 PolarHBondContact CE1-NH1 3.2Å; R96-C98 PolarHBondContact NH2-SG 3.16Å; R96-C98 VanDerWaalsContact NH2-SG 3.44Å; R96-H113 VanDerWaalsContact CZ-CE1 3.43Å; R96-H113 PolarHBondContact NE-CE1 2.79Å; R96-H113 PolarHBondContact NH2-CE1 2.84Å; R96-H113 PolarHBondContact NH2-ND1 3.39Å; R96-Q114 CarbonylContact C-O 3.46Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.38Å; R96-Y115 HydrophobicContact CB-CD1 4.12Å; R96-Y115 HydrophobicContact CB-CD2 4.49Å; R96-Y115 HydrophobicContact CB-CE1 3.96Å; R96-Y115 HydrophobicContact CB-CE2 4.3Å; R96-Y115 HydrophobicContact CB-CG 4.41Å; R96-Y115 WeakPolarHBondContact CD-OH 3.37Å; R96-Y115 HydrophobicContact CG-CD2 4.1Å; R96-Y115 HydrophobicContact CG-CE1 4.22Å; R96-Y115 HydrophobicContact CG-CE2 3.71Å
97M98.5Very high96Very high27 Ų2751.3 Ų51.313%0.13329%0.287CS..EExtended strand (participates in β ladder)trans-115132.1166.4-173.2-82.2-70.300109.4Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.4Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.93Å; M97-Y112 HydrophobicContact CE-CD1 4.01Å; M97-Y112 HydrophobicContact CE-CG 4Å; M97-Y112 HydrophobicContact SD-CG 4.31Å; M97-H113 WeakPolarHBondContact O-CA 3.26Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 PolarHBondContact N-O 2.88Å; M97-Q114 PolarHBondContact O-N 2.89Å
98C98Very high96.2Very high3 Ų350.5 Ų50.52%0.0227%0.274CS..EExtended strand (participates in β ladder)trans-141138.1178-168.60000109.6Y6 R96 Y112Y6-C98 PolarHBondContact N-O 3.47Å; Y6-C98 PolarHBondContact O-N 3.02Å; R96-C98 PolarHBondContact NH2-SG 3.16Å; R96-C98 VanDerWaalsContact NH2-SG 3.44Å; C98-Y112 VanDerWaalsContact CA-O 3.32Å; C98-Y112 WeakPolarHBondContact CA-O 3.39Å
99G98.4Very high96.5Very high0 Ų049.3 Ų49.30%027%0.271CS..EExtended strand (participates in β ladder)trans176.5175.1-176.200000114.3M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.45Å; M4-G99 WeakPolarHBondContact O-CA 3.41Å; G99-G111 CarbonylContact O-C 3.58Å; G99-Y112 PolarHBondContact N-O 2.97Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.41Å; G99-L159 WeakPolarHBondContact O-CD2 3.22Å
100C98.7Very high96.9Very high0 Ų049.1 Ų49.10%025%0.252CS..EExtended strand (participates in β ladder)trans-139.6153.6176.658.10000111.3S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.48Å; M4-C100 PolarHBondContact N-O 3.02Å; M4-C100 PolarHBondContact O-N 3.38Å; C100-F108 HydrophobicContact CB-CE2 4.18Å; C100-R110 CarbonylContact C-O 3.54Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.24Å; C100-C163 PolarHBondContact N-SG 3.24Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å
101D98.4Very high97.1Very high20 Ų2048.3 Ų48.311%0.10724%0.244CC..EExtended strand (participates in β ladder)trans-111.3146.3170.8-60.5-26.4000109.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.25Å; S3-D101 WeakPolarHBondContact CB-OD1 3.42Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NH1-OD1 3.93Å; R5-D101 IonicContact NH2-OD1 3.86Å; R5-D101 PolarHBondContact NH2-OD1 3.41Å; R5-D101 IonicContact NH2-OD2 2.83Å; R5-D101 PolarHBondContact NH2-OD2 3.01Å; D101-L109 HydrophobicContact CB-CB 4.27Å; D101-L109 HydrophobicContact CB-CD2 4.42Å; D101-L109 WeakPolarHBondContact O-CB 3.43Å; D101-L109 PolarHBondContact O-N 2.83Å; D101-R110 HydrophobicContact CB-CB 4.28Å; D101-R110 PolarHBondContact N-O 2.75Å; D101-R110 PolarHBondContact O-N 2.67Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.3Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.5Å
102V97.9Very high97.2Very high0 Ų046.6 Ų46.60%023%0.226CC..EExtended strand (participates in β ladder)trans-121.8143.2171.1-62.60000111.4S1 H2 W106 R107 V164 L167S1-V102 CarbonylContact C-O 3.58Å; S1-V102 VanDerWaalsContact CA-O 3.24Å; S1-V102 WeakPolarHBondContact CA-O 3.26Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.22Å; H2-V102 HydrophobicContact CB-CG2 3.93Å; H2-V102 PolarHBondContact N-O 3.17Å; H2-V102 PolarHBondContact O-N 2.83Å; V102-W106 HydrophobicContact CG2-CE3 4.43Å; V102-R107 CarbonylContact C-O 3.57Å; V102-R107 WeakPolarHBondContact CA-O 3.46Å; V102-R107 WeakPolarHBondContact CB-O 3.44Å; V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 3.89Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; V102-L167 HydrophobicContact CB-CD2 4.46Å; V102-L167 HydrophobicContact CG1-CD2 4.01Å; V102-L167 HydrophobicContact CG2-CD2 3.77Å; V102-L167 HydrophobicContact CG2-CG 4.38Å
103G96.4Very high97.2Very high13 Ų1346.2 Ų46.213%0.13422%0.224CC..  trans-66.1173.6173.200000112.6D105 W106 R107G103-D105 PolarHBondContact O-N 2.84Å; G103-W106 PolarHBondContact O-N 3.42Å; G103-R107 PolarHBondContact N-O 2.78Å
104S92.3Very high97.2Very high109 Ų10948 Ų4876%0.76223%0.23SC*.THydrogen-bonded Turntrans-64.2-20171.750.10000113.2
105D92.8Very high97.2Very high89 Ų8949.1 Ų49.148%0.47623%0.234SC..THydrogen-bonded Turntrans-87.610.717368.5-16.6000112.9G103 R107G103-D105 PolarHBondContact O-N 2.84Å; D105-R107 PolarHBondContact O-N 2.93Å; D105-R107 VanDerWaalsContact O-N 3.13Å; D105-R107 WeakPolarHBondContact OD1-CB 3.13Å; D105-R107 PolarHBondContact OD1-N 3.32Å; D105-R107 VanDerWaalsContact OD1-N 3.15Å; D105-R107 WeakPolarHBondContact OD2-CD 3.21Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-NE 3.57Å
106W91Very high97.2Very high90 Ų9046.3 Ų46.334%0.34122%0.224SC..SBendtrans655.8-178.8-55.695.3000115.1H2 V102 G103 R168 L171H2-W106 AromaticContact CD2-CH2 3.96Å; V102-W106 HydrophobicContact CG2-CE3 4.43Å; G103-W106 PolarHBondContact O-N 3.42Å; W106-R168 HydrophobicContact CE3-CG 3.99Å; W106-R168 PolarHBondContact O-NE 3.16Å; W106-R168 PolarHBondContact O-NH2 3.01Å; W106-L171 HydrophobicContact CE3-CD1 4.49Å; W106-L171 HydrophobicContact CH2-CB 4.19Å; W106-L171 HydrophobicContact CH2-CD1 4.05Å; W106-L171 HydrophobicContact CZ3-CB 4.06Å; W106-L171 HydrophobicContact CZ3-CD1 3.45Å; W106-L171 VanDerWaalsContact CZ3-CD1 3.45Å; W106-L171 HydrophobicContact CZ3-CG 4.37Å
107R96.1Very high97.2Very high175 Ų17545.6 Ų45.666%0.6622%0.222SC*.  trans-80.3150.9179.3-63.5-172.3-177.8172.2-2.3110.9V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.57Å; V102-R107 WeakPolarHBondContact CA-O 3.46Å; V102-R107 WeakPolarHBondContact CB-O 3.44Å; G103-R107 PolarHBondContact N-O 2.78Å; D105-R107 PolarHBondContact O-N 2.93Å; D105-R107 VanDerWaalsContact O-N 3.13Å; D105-R107 WeakPolarHBondContact OD1-CB 3.13Å; D105-R107 PolarHBondContact OD1-N 3.32Å; D105-R107 VanDerWaalsContact OD1-N 3.15Å; D105-R107 WeakPolarHBondContact OD2-CD 3.21Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-NE 3.57Å; R107-L109 PolarHBondContact O-N 3.23Å
108F98.1Very high97.2Very high63 Ų6347.3 Ų47.328%0.27623%0.232SC..EExtended strand (participates in β ladder)trans-52.9129.1172.6177.3-100.3000110.2C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CE2 4.18Å; F108-R110 VanDerWaalsContact CE2-C 3.43Å; F108-R110 WeakPolarHBondContact CE2-O 3.25Å; F108-G111 VanDerWaalsContact CZ-N 3.27Å; F108-L129 HydrophobicContact CE1-CD1 3.98Å; F108-L129 HydrophobicContact CZ-CD1 3.69Å; F108-L159 WeakPolarHBondContact CD2-O 3.39Å; F108-L159 HydrophobicContact CE2-CB 4.46Å; F108-L159 WeakPolarHBondContact CE2-O 3.47Å; F108-E160 HydrophobicContact CD1-CG 4.07Å; F108-E160 HydrophobicContact CD2-CG 4.41Å; F108-E160 HydrophobicContact CE1-CG 3.95Å; F108-E160 HydrophobicContact CE2-CG 4.3Å; F108-E160 HydrophobicContact CG-CG 4.3Å; F108-E160 HydrophobicContact CZ-CG 4.07Å; F108-V164 HydrophobicContact CB-CG2 4.07Å; F108-V164 HydrophobicContact CD2-CG2 3.75Å; F108-V164 HydrophobicContact CG-CG2 4.4Å
109L97.8Very high97.2Very high113 Ų11350 Ų5059%0.59226%0.26SS*.EExtended strand (participates in β ladder)trans-112.2-47.4178.7-179.464.9000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.27Å; D101-L109 HydrophobicContact CB-CD2 4.42Å; D101-L109 WeakPolarHBondContact O-CB 3.43Å; D101-L109 PolarHBondContact O-N 2.83Å; R107-L109 PolarHBondContact O-N 3.23Å
110R97.9Very high97.2Very high82 Ų8257.7 Ų57.731%0.30929%0.293SS..EExtended strand (participates in β ladder)trans-156.7147.9-175-174.9164.1177.1130.84.5111.9C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.54Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; D101-R110 HydrophobicContact CB-CB 4.28Å; D101-R110 PolarHBondContact N-O 2.75Å; D101-R110 PolarHBondContact O-N 2.67Å; F108-R110 VanDerWaalsContact CE2-C 3.43Å; F108-R110 WeakPolarHBondContact CE2-O 3.25Å; R110-Y112 HydrophobicContact CB-CE2 4.32Å; R110-Y112 VanDerWaalsContact CD-OH 3.26Å; R110-Y112 WeakPolarHBondContact CD-OH 3.27Å; R110-Y112 HydrophobicContact CG-CE1 4.15Å; R110-Y112 HydrophobicContact CG-CE2 3.92Å; R110-Y112 VanDerWaalsContact NE-CE1 3.29Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.5Å; R110-E127 IonicContact CZ-OE1 3.98Å; R110-E127 IonicContact NH1-OE1 3.79Å; R110-E127 PolarHBondContact NH1-OE1 2.82Å; R110-E127 IonicContact NH1-OE2 3.61Å; R110-E127 PolarHBondContact NH1-OE2 3.14Å; R110-E127 VanDerWaalsContact NH2-CD 3.32Å; R110-E127 VanDerWaalsContact NH2-CG 3.26Å; R110-E127 IonicContact NH2-OE1 3.99Å; R110-E127 PolarHBondContact NH2-OE1 3.18Å
111G98.4Very high97.2Very high5 Ų564.1 Ų64.15%0.05233%0.328CS..EExtended strand (participates in β ladder)trans-119.5151.317400000110.9G99 F108G99-G111 CarbonylContact O-C 3.58Å; F108-G111 VanDerWaalsContact CZ-N 3.27Å
112Y98.4Very high97.2Very high36 Ų3663.5 Ų63.514%0.14132%0.324CS..EExtended strand (participates in β ladder)trans-133.1137.5-179.6-54.8-92.2000110.5M97 C98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.01Å; M97-Y112 HydrophobicContact CE-CG 4Å; M97-Y112 HydrophobicContact SD-CG 4.31Å; C98-Y112 VanDerWaalsContact CA-O 3.32Å; C98-Y112 WeakPolarHBondContact CA-O 3.39Å; G99-Y112 PolarHBondContact N-O 2.97Å; G99-Y112 VanDerWaalsContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.41Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.3Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.5Å; R110-Y112 HydrophobicContact CB-CE2 4.32Å; R110-Y112 VanDerWaalsContact CD-OH 3.26Å; R110-Y112 WeakPolarHBondContact CD-OH 3.27Å; R110-Y112 HydrophobicContact CG-CE1 4.15Å; R110-Y112 HydrophobicContact CG-CE2 3.92Å; R110-Y112 VanDerWaalsContact NE-CE1 3.29Å
113H98.5Very high97.2Very high7 Ų763.7 Ų63.73%0.03233%0.325CS..EExtended strand (participates in β ladder)trans-154.3105.4169.1-167.697.9000108.8R96 M97 Y115 L125 W132 L155R96-H113 VanDerWaalsContact CZ-CE1 3.43Å; R96-H113 PolarHBondContact NE-CE1 2.79Å; R96-H113 PolarHBondContact NH2-CE1 2.84Å; R96-H113 PolarHBondContact NH2-ND1 3.39Å; M97-H113 WeakPolarHBondContact O-CA 3.26Å; H113-Y115 AromaticContact CD2-CE2 3.97Å; H113-Y115 AromaticContact NE2-CE2 3.4Å; H113-Y115 WeakPolarHBondContact NE2-CE2 3.2Å; H113-L125 HydrophobicContact CB-CB 3.9Å; H113-L125 HydrophobicContact CB-CD2 4.11Å; H113-L125 PolarHBondContact O-N 2.81Å; H113-W132 AromaticContact CD2-CH2 3.85Å; H113-W132 AromaticContact CD2-CZ3 3.93Å; H113-L155 HydrophobicContact CB-CD1 4.44Å; H113-L155 VanDerWaalsContact CE1-CD2 3.44Å; H113-L155 WeakPolarHBondContact CE1-CD2 3.26Å
114Q98.5Very high97.4Very high73 Ų7364.3 Ų64.334%0.34133%0.328SS..EExtended strand (participates in β ladder)trans-137.3140.3-170.1-59.5178.2-8.600110.2R96 M97 A124R96-Q114 CarbonylContact C-O 3.46Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.38Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 PolarHBondContact N-O 2.88Å; M97-Q114 PolarHBondContact O-N 2.89Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.85Å
115Y98.7Very high97.7Very high24 Ų2459.6 Ų59.69%0.09430%0.295CS..EExtended strand (participates in β ladder)trans-119142.4174-81.4-104.7000110.5V94 Q95 R96 H113 Y122 I123 W146V94-Y115 HydrophobicContact CG1-CD1 4.05Å; V94-Y115 HydrophobicContact CG1-CE1 4.34Å; Q95-Y115 CarbonylContact O-C 3.56Å; Q95-Y115 VanDerWaalsContact O-CA 3.27Å; Q95-Y115 WeakPolarHBondContact O-CA 3.33Å; R96-Y115 HydrophobicContact CB-CD1 4.12Å; R96-Y115 HydrophobicContact CB-CD2 4.49Å; R96-Y115 HydrophobicContact CB-CE1 3.96Å; R96-Y115 HydrophobicContact CB-CE2 4.3Å; R96-Y115 HydrophobicContact CB-CG 4.41Å; R96-Y115 WeakPolarHBondContact CD-OH 3.37Å; R96-Y115 HydrophobicContact CG-CD2 4.1Å; R96-Y115 HydrophobicContact CG-CE1 4.22Å; R96-Y115 HydrophobicContact CG-CE2 3.71Å; H113-Y115 AromaticContact CD2-CE2 3.97Å; H113-Y115 AromaticContact NE2-CE2 3.4Å; H113-Y115 WeakPolarHBondContact NE2-CE2 3.2Å; Y115-Y122 WeakPolarHBondContact O-CB 3.32Å; Y115-Y122 PolarHBondContact O-N 2.88Å; Y115-I123 HydrophobicContact CD2-CG2 4.44Å; Y115-I123 PolarHBondContact N-O 3.38Å; Y115-I123 PolarHBondContact O-N 2.85Å; Y115-W146 AromaticContact CD2-CH2 3.89Å; Y115-W146 HydrophobicContact CD2-CH2 3.89Å; Y115-W146 AromaticContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CZ2 4.44Å; Y115-W146 HydrophobicContact CE2-CZ3 4.45Å
116A98.7Very high97.9Very high17 Ų1759.4 Ų59.414%0.1429%0.29CS..EExtended strand (participates in β ladder)trans-126.3148169.600000110.1Q95 K120Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 2.88Å; Q95-A116 PolarHBondContact O-N 2.92Å; A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.6Very high98.2Very high11 Ų1161.6 Ų61.64%0.04330%0.304CS..EExtended strand (participates in β ladder)trans-129.4127.5176.8-173.2-123.3000110L77 L80 R81 Y84 Q86 H92 T93 V94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.45Å; L80-Y117 HydrophobicContact CB-CD1 4.27Å; L80-Y117 HydrophobicContact CB-CD2 4.11Å; L80-Y117 HydrophobicContact CB-CE1 3.97Å; L80-Y117 HydrophobicContact CB-CE2 3.8Å; L80-Y117 HydrophobicContact CB-CG 4.32Å; L80-Y117 HydrophobicContact CD1-CD2 3.66Å; L80-Y117 HydrophobicContact CD1-CE2 4.07Å; L80-Y117 HydrophobicContact CD1-CG 4Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; R81-Y117 PolarHBondContact N-OH 3.45Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.52Å; Y84-Y117 HydrophobicContact CD2-CE1 3.52Å; Y84-Y117 AromaticContact CE2-CD1 3.53Å; Y84-Y117 HydrophobicContact CE2-CD1 3.53Å; Y84-Y117 AromaticContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CE2-CE1 3.87Å; Y84-Y117 HydrophobicContact CG-CE1 4.38Å; Q86-Y117 PolarHBondContact OE1-OH 3.28Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.42Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 3.43Å; T93-Y117 CarbonylContact O-C 3.48Å; T93-Y117 WeakPolarHBondContact O-CA 3.17Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.35Å; V94-Y117 HydrophobicContact CG2-CD2 3.63Å; V94-Y117 HydrophobicContact CG2-CE2 3.91Å; Y117-G119 PolarHBondContact O-N 2.84Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 3.22Å; Y117-K120 PolarHBondContact O-N 3.47Å
118D98.1Very high98.3Very high64 Ų6457 Ų5734%0.34229%0.293SS..THydrogen-bonded Turntrans49.539.9-175.3-66.6-19.7000113.2H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.48Å; H92-D118 IonicContact CG-OD1 3.81Å; H92-D118 IonicContact CG-OD2 3.52Å; H92-D118 IonicContact ND1-OD1 3.23Å; H92-D118 IonicContact ND1-OD2 2.76Å; H92-D118 PolarHBondContact ND1-OD2 3.18Å; T93-D118 PolarHBondContact N-OD1 2.87Å; T93-D118 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.29Å
119G97.3Very high98.3Very high60 Ų6054.2 Ų54.262%0.61928%0.28SS*.THydrogen-bonded Turntrans77.17178.100000115.2Y117Y117-G119 PolarHBondContact O-N 2.84Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.4Very high98.3Very high160 Ų16057.2 Ų57.270%0.69628%0.284SS*.EExtended strand (participates in β ladder)trans-112.1146.8176.7-61.9-179.8-177.1177.10110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 3.22Å; Y117-K120 PolarHBondContact O-N 3.47Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.29Å; K120-Y122 PolarHBondContact O-N 2.84Å
121D98.6Very high98.3Very high135 Ų13554.6 Ų54.672%0.72228%0.278SS*.EExtended strand (participates in β ladder)trans-54.2136.8172.6-68.1-16.2000110.4A135D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.23Å
122Y98.8Very high98.3Very high8 Ų854.4 Ų54.43%0.03128%0.276CS..EExtended strand (participates in β ladder)trans-116.2-66.2178.7179.8-111.5000110.7L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.2Å; L80-Y122 HydrophobicContact CD2-CD2 4.09Å; L80-Y122 HydrophobicContact CD2-CE1 3.61Å; L80-Y122 HydrophobicContact CD2-CE2 3.46Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.46Å; L80-Y122 HydrophobicContact CD2-CG 4.43Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.46Å; Y84-Y122 HydrophobicContact CE2-CD2 4.37Å; Y84-Y122 HydrophobicContact CE2-CE2 4.09Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.49Å; Y115-Y122 WeakPolarHBondContact O-CB 3.32Å; Y115-Y122 PolarHBondContact O-N 2.88Å; K120-Y122 PolarHBondContact O-N 2.84Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 3.42Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.88Å; Y122-A138 VanDerWaalsContact OH-O 3.09Å; Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 VanDerWaalsContact CE2-CA 3.47Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.42Å; Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 WeakPolarHBondContact OH-CB 3.45Å; Y122-T142 PolarHBondContact OH-OG1 3.46Å
123I98.8Very high98.3Very high4 Ų456.2 Ų56.22%0.02129%0.291CS..EExtended strand (participates in β ladder)trans-146.8141.5177.7-164.9175.1000110.8Y115 W132 T133 T142 K143 W146Y115-I123 HydrophobicContact CD2-CG2 4.44Å; Y115-I123 PolarHBondContact N-O 3.38Å; Y115-I123 PolarHBondContact O-N 2.85Å; I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.13Å; I123-W132 HydrophobicContact CD1-CG 4.45Å; I123-W132 HydrophobicContact CG1-CB 4.36Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 CarbonylContact C-O 3.54Å; I123-T133 WeakPolarHBondContact CA-O 3.43Å; I123-T133 WeakPolarHBondContact CG1-O 3.34Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; I123-K143 HydrophobicContact CD1-CB 3.8Å; I123-W146 HydrophobicContact CD1-CE3 4.1Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.23Å; I123-W146 HydrophobicContact CG2-CZ3 3.92Å
124A98.8Very high98.3Very high25 Ų2556.7 Ų56.721%0.20730%0.296CS..EExtended strand (participates in β ladder)trans-136.3135.5-178.600000111.7Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.85Å; A124-W132 WeakPolarHBondContact O-CA 3.13Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 3.42Å
125L98.8Very high98.3Very high11 Ų1156.1 Ų56.16%0.05830%0.303CS..EExtended strand (participates in β ladder)trans-69.4130.8168.1-174.165.4000108.8H113 L129 W132 A152 L155 L159H113-L125 HydrophobicContact CB-CB 3.9Å; H113-L125 HydrophobicContact CB-CD2 4.11Å; H113-L125 PolarHBondContact O-N 2.81Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.71Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.23Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; L125-A152 HydrophobicContact CD1-CB 4.01Å; L125-L155 HydrophobicContact CD2-CB 4.39Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126K98.6Very high98.3Very high85 Ų8557.7 Ų57.737%0.3731%0.313SS..  trans-76167177.3-62.7-163-153.9162.80111.4D128 L129 S131 W132 T133K126-D128 PolarHBondContact O-N 3.09Å; K126-D128 VanDerWaalsContact O-N 3.17Å; K126-L129 PolarHBondContact O-N 3.42Å; K126-S131 WeakPolarHBondContact CB-O 3.42Å; K126-S131 VanDerWaalsContact CD-OG 3.24Å; K126-S131 WeakPolarHBondContact CD-OG 3.4Å; K126-S131 WeakPolarHBondContact CE-OG 3.47Å; K126-S131 WeakPolarHBondContact CG-O 3.25Å; K126-S131 PolarHBondContact N-O 3.44Å; K126-W132 WeakPolarHBondContact CE-O 2.88Å; K126-T133 VanDerWaalsContact CE-OG1 3.23Å; K126-T133 WeakPolarHBondContact CE-OG1 3.42Å; K126-T133 WeakPolarHBondContact CG-OG1 3.03Å
127E97.4Very high98.2Very high136 Ų13664.2 Ų64.264%0.63634%0.343SS*.THydrogen-bonded Turntrans-60.1-25.3-179.7-61.4-177.4-169.600113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.5Å; R110-E127 IonicContact CZ-OE1 3.98Å; R110-E127 IonicContact NH1-OE1 3.79Å; R110-E127 PolarHBondContact NH1-OE1 2.82Å; R110-E127 IonicContact NH1-OE2 3.61Å; R110-E127 PolarHBondContact NH1-OE2 3.14Å; R110-E127 VanDerWaalsContact NH2-CD 3.32Å; R110-E127 VanDerWaalsContact NH2-CG 3.26Å; R110-E127 IonicContact NH2-OE1 3.99Å; R110-E127 PolarHBondContact NH2-OE1 3.18Å; E127-L129 PolarHBondContact O-N 3.16Å
128D97.7Very high98.1Very high79 Ų7964.3 Ų64.342%0.42235%0.346SS..THydrogen-bonded Turntrans-70-9.1175.166.411.2000113.7K126 R130 S131K126-D128 PolarHBondContact O-N 3.09Å; K126-D128 VanDerWaalsContact O-N 3.17Å; D128-R130 WeakPolarHBondContact O-CG 3.42Å; D128-R130 PolarHBondContact O-N 2.94Å; D128-R130 VanDerWaalsContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 3.25Å; D128-S131 PolarHBondContact OD1-N 3.27Å; D128-S131 PolarHBondContact OD1-OG 3.39Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-OG 3.3Å
129L98.1Very high98.1Very high4 Ų461.3 Ų61.32%0.02133%0.33CS..SBendtrans52.527.6-174.8-52.7179000113.8F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.98Å; F108-L129 HydrophobicContact CZ-CD1 3.69Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.71Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; K126-L129 PolarHBondContact O-N 3.42Å; E127-L129 PolarHBondContact O-N 3.16Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.96Å; L129-R156 HydrophobicContact CD1-CG 3.94Å; L129-L159 HydrophobicContact CD2-CD1 3.99Å; L129-E160 HydrophobicContact CD1-CG 3.98Å
130R97.5Very high98.2Very high176 Ų17661.1 Ų61.166%0.66431%0.313SS*.SBendtrans-131.9-32.3-175.9-69.7172.3-166.4-153.51112.2D128D128-R130 WeakPolarHBondContact O-CG 3.42Å; D128-R130 PolarHBondContact O-N 2.94Å; D128-R130 VanDerWaalsContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 3.25Å
131S97.8Very high98.2Very high27 Ų2756.3 Ų56.319%0.18930%0.297CS..  trans-118.4160.6-175.871.80000112.3K126 D128K126-S131 WeakPolarHBondContact CB-O 3.42Å; K126-S131 VanDerWaalsContact CD-OG 3.24Å; K126-S131 WeakPolarHBondContact CD-OG 3.4Å; K126-S131 WeakPolarHBondContact CE-OG 3.47Å; K126-S131 WeakPolarHBondContact CG-O 3.25Å; K126-S131 PolarHBondContact N-O 3.44Å; D128-S131 PolarHBondContact OD1-N 3.27Å; D128-S131 PolarHBondContact OD1-OG 3.39Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-OG 3.3Å
132W98.7Very high98.1Very high1 Ų150.6 Ų50.60%0.00427%0.267CS..EExtended strand (participates in β ladder)trans-118.2142.8-174.6-60.693.4000111.8H113 I123 A124 L125 K126 K143 W146 E151 A152 L155H113-W132 AromaticContact CD2-CH2 3.85Å; H113-W132 AromaticContact CD2-CZ3 3.93Å; I123-W132 HydrophobicContact CD1-CB 4.25Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.13Å; I123-W132 HydrophobicContact CD1-CG 4.45Å; I123-W132 HydrophobicContact CG1-CB 4.36Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 WeakPolarHBondContact O-CA 3.13Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.23Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; K126-W132 WeakPolarHBondContact CE-O 2.88Å; W132-K143 HydrophobicContact CB-CD 4.09Å; W132-K143 HydrophobicContact CB-CG 3.98Å; W132-K143 WeakPolarHBondContact O-CE 3.4Å; W132-K143 PolarHBondContact O-NZ 3.3Å; W132-W146 HydrophobicContact CD2-CE3 4.08Å; W132-W146 AromaticContact CE2-CE3 3.87Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CZ3 4.03Å; W132-W146 HydrophobicContact CH2-CD2 4.47Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.42Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-E151 HydrophobicContact CZ2-CB 4.32Å; W132-A152 HydrophobicContact CZ2-CB 4.29Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.78Å
133T98.6Very high98.1Very high74 Ų7452.2 Ų52.245%0.45427%0.274SS..EExtended strand (participates in β ladder)trans-102.1120.8165.6-600000108.2I123 A124 K126I123-T133 CarbonylContact C-O 3.54Å; I123-T133 WeakPolarHBondContact CA-O 3.43Å; I123-T133 WeakPolarHBondContact CG1-O 3.34Å; A124-T133 PolarHBondContact N-O 2.93Å; A124-T133 PolarHBondContact O-N 3.42Å; K126-T133 VanDerWaalsContact CE-OG1 3.23Å; K126-T133 WeakPolarHBondContact CE-OG1 3.42Å; K126-T133 WeakPolarHBondContact CG-OG1 3.03Å
134A98.6Very high98.1Very high17 Ų1757.5 Ų57.514%0.1430%0.298CS..EExtended strand (participates in β ladder)trans-105.6135.317500000109A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.66Å; A134-Q140 HydrophobicContact CB-CG 4.35Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.17Å
135A98.4Very high98.1Very high60 Ų6061.9 Ų61.950%0.49631%0.313SS..SBendtrans-78.9-32.2-173.700000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.23Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 3.42Å
136D97.9Very high98.1Very high57 Ų5763.9 Ų63.931%0.30532%0.32SS..SBendtrans-149.4-174.6-178.666.423.7000112.6Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.38Å; Y84-D136 VanDerWaalsContact CZ-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 3.49Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 3.18Å; D136-A138 VanDerWaalsContact C-N 3.34Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CA 3.22Å; D136-A138 WeakPolarHBondContact OD1-CB 3.4Å; D136-A138 PolarHBondContact OD1-N 3.02Å; D136-A139 WeakPolarHBondContact O-CB 2.99Å; D136-A139 PolarHBondContact O-N 3.25Å; D136-A139 PolarHBondContact OD1-N 3.12Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 2.83Å
137M97.1Very high98.1Very high155 Ų15563.5 Ų63.576%0.76432%0.319SS*.Hα-helixtrans-64.6-33.8-178.9-67.8-56.5-60.600113.7A139 Q140 T141M137-A139 VanDerWaalsContact C-N 3.34Å; M137-Q140 PolarHBondContact O-N 2.87Å; M137-T141 PolarHBondContact O-N 3.19Å
138A97.1Very high98.1Very high13 Ų1361.1 Ų61.111%0.10732%0.323CS..Hα-helixtrans-68.5-39175.500000110.3Y84 Y122 D136 Q140 T141Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.88Å; Y122-A138 VanDerWaalsContact OH-O 3.09Å; D136-A138 VanDerWaalsContact C-N 3.34Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CA 3.22Å; D136-A138 WeakPolarHBondContact OD1-CB 3.4Å; D136-A138 PolarHBondContact OD1-N 3.02Å; A138-Q140 VanDerWaalsContact C-N 3.35Å; A138-T141 WeakPolarHBondContact O-CB 3.29Å; A138-T141 PolarHBondContact O-N 3.17Å
139A98.4Very high98.1Very high0 Ų059.9 Ų59.90%032%0.324CS..Hα-helixtrans-66-32.4173.600000113.4Y122 A134 D136 M137 T141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.79Å; Y122-A139 VanDerWaalsContact CE2-CA 3.47Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.42Å; A134-A139 HydrophobicContact CB-CB 3.66Å; D136-A139 WeakPolarHBondContact O-CB 2.99Å; D136-A139 PolarHBondContact O-N 3.25Å; D136-A139 PolarHBondContact OD1-N 3.12Å; M137-A139 VanDerWaalsContact C-N 3.34Å; A139-T141 PolarHBondContact O-N 2.6Å; A139-T142 PolarHBondContact O-N 3.13Å; A139-K143 PolarHBondContact O-N 2.87Å
140Q98.4Very high98.1Very high57 Ų5767 Ų6727%0.26635%0.35SS..Hα-helixtrans-59.1-35.2173.2-66.5-62.3-21.500111.9A134 D136 M137 A138 T142 K143 H144A134-Q140 HydrophobicContact CB-CG 4.35Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 2.83Å; M137-Q140 PolarHBondContact O-N 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.35Å; Q140-T142 PolarHBondContact O-N 2.87Å; Q140-K143 PolarHBondContact O-N 2.96Å; Q140-H144 PolarHBondContact O-CD2 3.45Å; Q140-H144 PolarHBondContact O-N 2.81Å
141T97.7Very high98.1Very high59 Ų5961.6 Ų61.636%0.36233%0.333SS..Hα-helixtrans-62.1-44.6177-58.20000111.1Y83 M137 A138 A139 K145Y83-T141 HydrophobicContact CE1-CG2 4.14Å; Y83-T141 HydrophobicContact CE2-CG2 4.13Å; M137-T141 PolarHBondContact O-N 3.19Å; A138-T141 WeakPolarHBondContact O-CB 3.29Å; A138-T141 PolarHBondContact O-N 3.17Å; A139-T141 PolarHBondContact O-N 2.6Å; T141-K145 WeakPolarHBondContact O-CG 3.41Å; T141-K145 PolarHBondContact O-N 3.22Å
142T98.2Very high98.1Very high15 Ų1560.7 Ų60.79%0.09233%0.327CS..Hα-helixtrans-67-43.4175.7-65.90000111.5Y122 I123 A139 Q140 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 WeakPolarHBondContact OH-CB 3.45Å; Y122-T142 PolarHBondContact OH-OG1 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; A139-T142 PolarHBondContact O-N 3.13Å; Q140-T142 PolarHBondContact O-N 2.87Å; T142-H144 PolarHBondContact O-N 2.84Å; T142-K145 PolarHBondContact O-N 3.48Å; T142-W146 HydrophobicContact CG2-CD2 3.86Å; T142-W146 HydrophobicContact CG2-CE3 4.34Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CH2 4.47Å; T142-W146 HydrophobicContact CG2-CZ2 4Å; T142-W146 PolarHBondContact O-N 3.25Å
143K98.6Very high98Very high41 Ų4164.5 Ų64.518%0.17834%0.344CS..Hα-helixtrans-53.4-51.1176.3173.6173.5173.3-175.70111.9I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.8Å; W132-K143 HydrophobicContact CB-CD 4.09Å; W132-K143 HydrophobicContact CB-CG 3.98Å; W132-K143 WeakPolarHBondContact O-CE 3.4Å; W132-K143 PolarHBondContact O-NZ 3.3Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.17Å; A139-K143 PolarHBondContact O-N 2.87Å; Q140-K143 PolarHBondContact O-N 2.96Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 3.12Å; K143-W146 PolarHBondContact O-N 3.26Å; K143-E147 WeakPolarHBondContact CE-OE1 3.36Å; K143-E147 HydrophobicContact CG-CG 4.29Å; K143-E147 IonicContact NZ-OE1 3.2Å; K143-E147 WeakPolarHBondContact O-CB 3.47Å; K143-E147 WeakPolarHBondContact O-CG 3.34Å; K143-E147 PolarHBondContact O-N 3.35Å
144H98.4Very high97.9Very high115 Ų11567.3 Ų67.353%0.53235%0.352SS..Hα-helixtrans-61.6-39.4179.9-70.1-43.1000112.8Q140 T142 E147 A148Q140-H144 PolarHBondContact O-CD2 3.45Å; Q140-H144 PolarHBondContact O-N 2.81Å; T142-H144 PolarHBondContact O-N 2.84Å; H144-E147 IonicContact ND1-OE2 3.6Å; H144-A148 WeakPolarHBondContact O-CB 3.2Å; H144-A148 PolarHBondContact O-N 3.3Å
145K97.9Very high97.9Very high118 Ų11867.6 Ų67.651%0.51335%0.351SS..Hα-helixtrans-62.6-46.2175.3-71.9177.7176.6-175.20111.6Y83 T141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.37Å; T141-K145 WeakPolarHBondContact O-CG 3.41Å; T141-K145 PolarHBondContact O-N 3.22Å; T142-K145 PolarHBondContact O-N 3.48Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 3.12Å; K145-A148 PolarHBondContact O-N 3.07Å; K145-A149 WeakPolarHBondContact O-CB 3.27Å; K145-A149 PolarHBondContact O-N 2.83Å
146W98.3Very high97.9Very high52 Ų5268.1 Ų68.120%0.19734%0.341CS..Hα-helixtrans-70.6-35.4-178.3-73.96.3000113.1Y115 I123 W132 T142 K143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.89Å; Y115-W146 HydrophobicContact CD2-CH2 3.89Å; Y115-W146 AromaticContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CZ2 4.44Å; Y115-W146 HydrophobicContact CE2-CZ3 4.45Å; I123-W146 HydrophobicContact CD1-CE3 4.1Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.23Å; I123-W146 HydrophobicContact CG2-CZ3 3.92Å; W132-W146 HydrophobicContact CD2-CE3 4.08Å; W132-W146 AromaticContact CE2-CE3 3.87Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CZ3 4.03Å; W132-W146 HydrophobicContact CH2-CD2 4.47Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.42Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.86Å; T142-W146 HydrophobicContact CG2-CE3 4.34Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CH2 4.47Å; T142-W146 HydrophobicContact CG2-CZ2 4Å; T142-W146 PolarHBondContact O-N 3.25Å; K143-W146 PolarHBondContact O-N 3.26Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.45Å; W146-R150 PolarHBondContact O-N 3.47Å; W146-E151 HydrophobicContact CB-CB 4.01Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.25Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 2.97Å
147E98.4Very high97.9Very high77 Ų7768.4 Ų68.436%0.3635%0.351SS..Hα-helixtrans-65.2-45.1172.5-73.8175.7161.200111.1K143 H144 A149 R150K143-E147 WeakPolarHBondContact CE-OE1 3.36Å; K143-E147 HydrophobicContact CG-CG 4.29Å; K143-E147 IonicContact NZ-OE1 3.2Å; K143-E147 WeakPolarHBondContact O-CB 3.47Å; K143-E147 WeakPolarHBondContact O-CG 3.34Å; K143-E147 PolarHBondContact O-N 3.35Å; H144-E147 IonicContact ND1-OE2 3.6Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 3.22Å; E147-R150 PolarHBondContact O-N 3.06Å; E147-R150 VanDerWaalsContact O-N 3.11Å
148A98.3Very high97.9Very high87 Ų8764.5 Ų64.572%0.71933%0.328SS*.Hα-helixtrans-62.7-36.817600000112.6H144 K145 R150H144-A148 WeakPolarHBondContact O-CB 3.2Å; H144-A148 PolarHBondContact O-N 3.3Å; K145-A148 PolarHBondContact O-N 3.07Å; A148-R150 VanDerWaalsContact C-N 3.3Å
149A97.9Very high98Very high53 Ų5363.9 Ų63.944%0.43832%0.323SS..THydrogen-bonded Turntrans-82.2-3.1176.400000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.27Å; K145-A149 PolarHBondContact O-N 2.83Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.45Å; E147-A149 VanDerWaalsContact C-N 3.3Å; E147-A149 PolarHBondContact O-N 3.22Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 2.76Å
150R97.4Very high97.9Very high153 Ų15368.2 Ų68.258%0.57734%0.343SS*.THydrogen-bonded Turntrans54.535.4-177.3-56.1174.971.7-173.70.6113.1W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.47Å; E147-R150 PolarHBondContact O-N 3.06Å; E147-R150 VanDerWaalsContact O-N 3.11Å; A148-R150 VanDerWaalsContact C-N 3.3Å; R150-A152 PolarHBondContact O-N 2.86Å; R150-A152 VanDerWaalsContact O-N 3.15Å; R150-E153 HydrophobicContact CB-CG 4.42Å; R150-E153 IonicContact CZ-OE1 3.18Å; R150-E153 IonicContact CZ-OE2 2.8Å; R150-E153 VanDerWaalsContact NE-CD 3.26Å; R150-E153 IonicContact NE-OE1 3.26Å; R150-E153 PolarHBondContact NE-OE1 3.02Å; R150-E153 IonicContact NE-OE2 3.59Å; R150-E153 PolarHBondContact NE-OE2 3.31Å; R150-E153 IonicContact NH2-OE1 2.9Å; R150-E153 PolarHBondContact NH2-OE1 3.22Å; R150-E153 IonicContact NH2-OE2 3.65Å; R150-E153 PolarHBondContact NH2-OE2 3.04Å; R150-E153 WeakPolarHBondContact O-CB 3.39Å; R150-E153 PolarHBondContact O-N 3.03Å
151E97.6Very high97.9Very high63 Ų6366.6 Ų66.629%0.29434%0.342SS..Hα-helixtrans-55.7-35.1-177.6-69.8-70.1173.400112.8W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.32Å; W146-E151 HydrophobicContact CB-CB 4.01Å; W146-E151 HydrophobicContact CB-CG 3.86Å; W146-E151 HydrophobicContact CD2-CG 4.49Å; W146-E151 HydrophobicContact CG-CB 4.25Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 2.97Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 2.76Å; E151-E153 PolarHBondContact O-N 3.15Å; E151-E153 VanDerWaalsContact O-N 3.16Å; E151-Q154 PolarHBondContact O-N 2.84Å; E151-L155 WeakPolarHBondContact O-CG 3.4Å; E151-L155 PolarHBondContact O-N 3.27Å
152A98.2Very high97.9Very high7 Ų766.4 Ų66.46%0.05834%0.341CS..Hα-helixtrans-58.1-30.3178.600000112.7L125 W132 R150 R156L125-A152 HydrophobicContact CD1-CB 4.01Å; W132-A152 HydrophobicContact CZ2-CB 4.29Å; R150-A152 PolarHBondContact O-N 2.86Å; R150-A152 VanDerWaalsContact O-N 3.15Å; A152-R156 VanDerWaalsContact O-CB 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 2.99Å
153E97.5Very high97.9Very high81 Ų8165.7 Ų65.738%0.37934%0.336SS..Hα-helixtrans-71.8-41.2-179.5-64.9179.3-167.100112.3R150 E151 R156 A157R150-E153 HydrophobicContact CB-CG 4.42Å; R150-E153 IonicContact CZ-OE1 3.18Å; R150-E153 IonicContact CZ-OE2 2.8Å; R150-E153 VanDerWaalsContact NE-CD 3.26Å; R150-E153 IonicContact NE-OE1 3.26Å; R150-E153 PolarHBondContact NE-OE1 3.02Å; R150-E153 IonicContact NE-OE2 3.59Å; R150-E153 PolarHBondContact NE-OE2 3.31Å; R150-E153 IonicContact NH2-OE1 2.9Å; R150-E153 PolarHBondContact NH2-OE1 3.22Å; R150-E153 IonicContact NH2-OE2 3.65Å; R150-E153 PolarHBondContact NH2-OE2 3.04Å; R150-E153 WeakPolarHBondContact O-CB 3.39Å; R150-E153 PolarHBondContact O-N 3.03Å; E151-E153 PolarHBondContact O-N 3.15Å; E151-E153 VanDerWaalsContact O-N 3.16Å; E153-R156 PolarHBondContact O-N 3.44Å; E153-A157 PolarHBondContact O-N 3Å
154Q96Very high97.9Very high133 Ų13364.1 Ų64.162%0.62133%0.33SS*.Hα-helixtrans-66.9-43.1175.7-60.7-17515.900110.6E151 A157 Y158E151-Q154 PolarHBondContact O-N 2.84Å; Q154-A157 PolarHBondContact O-N 3.24Å; Q154-Y158 PolarHBondContact O-N 2.67Å
155L97.7Very high97.9Very high23 Ų2364.6 Ų64.612%0.1233%0.332CS..Hα-helixtrans-63.5-42.8176.5-70.2174.4000111.7H113 L125 W132 E151 A157 Y158 L159H113-L155 HydrophobicContact CB-CD1 4.44Å; H113-L155 VanDerWaalsContact CE1-CD2 3.44Å; H113-L155 WeakPolarHBondContact CE1-CD2 3.26Å; L125-L155 HydrophobicContact CD2-CB 4.39Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.78Å; E151-L155 WeakPolarHBondContact O-CG 3.4Å; E151-L155 PolarHBondContact O-N 3.27Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 2.87Å; L155-Y158 PolarHBondContact O-N 2.85Å; L155-L159 WeakPolarHBondContact O-CB 3.44Å; L155-L159 WeakPolarHBondContact O-CG 3.42Å; L155-L159 PolarHBondContact O-N 3.36Å
156R98.2Very high97.8Very high72 Ų7261.7 Ų61.727%0.27232%0.318SS..Hα-helixtrans-58.8-46.5174.9-176.8178.966.9-178.7-0.4111.4L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.96Å; L129-R156 HydrophobicContact CD1-CG 3.94Å; A152-R156 VanDerWaalsContact O-CB 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 2.99Å; E153-R156 PolarHBondContact O-N 3.44Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.83Å; R156-L159 PolarHBondContact O-N 3.31Å; R156-E160 WeakPolarHBondContact CD-OE1 3.47Å; R156-E160 HydrophobicContact CG-CG 3.96Å; R156-E160 WeakPolarHBondContact CG-OE1 3.24Å; R156-E160 WeakPolarHBondContact CG-OE2 3.49Å; R156-E160 WeakPolarHBondContact O-CB 3.46Å; R156-E160 PolarHBondContact O-N 3.17Å
157A98Very high97.8Very high62 Ų6259.2 Ų59.251%0.51231%0.309SS..Hα-helixtrans-58.6-41.4177.700000112.3E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3Å; Q154-A157 PolarHBondContact O-N 3.24Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 2.87Å; A157-G161 PolarHBondContact O-N 2.9Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y97.6Very high97.7Very high73 Ų7361 Ų6129%0.28631%0.312SS..Iπ-helixtrans-65.6-46.9173.7169.3-99.2000112.5Q154 L155 R156 T162 C163Q154-Y158 PolarHBondContact O-N 2.67Å; L155-Y158 PolarHBondContact O-N 2.85Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.83Å; Y158-T162 HydrophobicContact CD2-CG2 4.03Å; Y158-T162 HydrophobicContact CE2-CG2 4.02Å; Y158-T162 PolarHBondContact O-N 3.23Å; Y158-C163 HydrophobicContact CE1-CB 4.11Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 3.09Å
159L98.5Very high97.6Very high0 Ų062.5 Ų62.50%030%0.299CS..Iπ-helixtrans-70.2-41.1-173.5-70.1171.4000112.7G99 F108 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.22Å; F108-L159 WeakPolarHBondContact CD2-O 3.39Å; F108-L159 HydrophobicContact CE2-CB 4.46Å; F108-L159 WeakPolarHBondContact CE2-O 3.47Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD2-CD1 3.99Å; L155-L159 WeakPolarHBondContact O-CB 3.44Å; L155-L159 WeakPolarHBondContact O-CG 3.42Å; L155-L159 PolarHBondContact O-N 3.36Å; R156-L159 PolarHBondContact O-N 3.31Å
160E98.2Very high97.5Very high91 Ų9160 Ų6043%0.42528%0.279SS..Iπ-helixtrans-80.6-27.3179.7-67178.717000112.7F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.07Å; F108-E160 HydrophobicContact CD2-CG 4.41Å; F108-E160 HydrophobicContact CE1-CG 3.95Å; F108-E160 HydrophobicContact CE2-CG 4.3Å; F108-E160 HydrophobicContact CG-CG 4.3Å; F108-E160 HydrophobicContact CZ-CG 4.07Å; L129-E160 HydrophobicContact CD1-CG 3.98Å; R156-E160 WeakPolarHBondContact CD-OE1 3.47Å; R156-E160 HydrophobicContact CG-CG 3.96Å; R156-E160 WeakPolarHBondContact CG-OE1 3.24Å; R156-E160 WeakPolarHBondContact CG-OE2 3.49Å; R156-E160 WeakPolarHBondContact O-CB 3.46Å; R156-E160 PolarHBondContact O-N 3.17Å
161G97.9Very high97.4Very high23 Ų2352.8 Ų52.824%0.23725%0.251CS..Iπ-helixtrans-105-91.3-178.100000112.5A157 C163 V164 E165A157-G161 PolarHBondContact O-N 2.9Å; A157-G161 VanDerWaalsContact O-N 3.14Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.14Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 WeakPolarHBondContact O-CB 3.48Å; G161-V164 PolarHBondContact O-N 3.06Å; G161-E165 PolarHBondContact O-N 3.29Å
162T97.5Very high97.2Very high56 Ų5655.4 Ų55.434%0.34426%0.264SS..Iπ-helixtrans-53.7-40.9-170.1-560000113.5Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.03Å; Y158-T162 HydrophobicContact CE2-CG2 4.02Å; Y158-T162 PolarHBondContact O-N 3.23Å; T162-V164 PolarHBondContact O-N 3.15Å; T162-E165 PolarHBondContact O-N 3.25Å; T162-W166 PolarHBondContact O-N 2.97Å
163C98.2Very high97Very high0 Ų056.9 Ų56.90%027%0.271CS..Hα-helixtrans-61.3-45.1177.7-175.70000111.8M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.29Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 WeakPolarHBondContact CE-SG 3.5Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.24Å; C100-C163 PolarHBondContact N-SG 3.24Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å; Y158-C163 HydrophobicContact CE1-CB 4.11Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 3.09Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.14Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-W166 PolarHBondContact O-N 3.44Å; C163-L167 WeakPolarHBondContact O-CB 3.45Å; C163-L167 PolarHBondContact O-N 2.94Å
164V98.3Very high96.7Very high7 Ų753.1 Ų53.14%0.04225%0.254CS..Hα-helixtrans-65.7-41.5178.3174.20000111.1V102 F108 G161 T162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 3.89Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; F108-V164 HydrophobicContact CB-CG2 4.07Å; F108-V164 HydrophobicContact CD2-CG2 3.75Å; F108-V164 HydrophobicContact CG-CG2 4.4Å; G161-V164 WeakPolarHBondContact O-CB 3.48Å; G161-V164 PolarHBondContact O-N 3.06Å; T162-V164 PolarHBondContact O-N 3.15Å; V164-L167 PolarHBondContact O-N 3.19Å; V164-R168 WeakPolarHBondContact O-CG 3.5Å; V164-R168 PolarHBondContact O-N 2.93Å
165E97.8Very high96.4Very high125 Ų12551.7 Ų51.758%0.58425%0.246SC*.Hα-helixtrans-60.5-47.9176.8-69.2172171.900111.8G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.29Å; T162-E165 PolarHBondContact O-N 3.25Å; E165-R168 PolarHBondContact O-N 3.17Å; E165-R169 PolarHBondContact O-N 3.15Å; E165-R169 VanDerWaalsContact O-N 3.07Å
166W97.5Very high95.7Very high58 Ų5858 Ų5822%0.2228%0.275CS..Hα-helixtrans-66.4-42.2177.5-80.6108.7000112.6M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.04Å; M4-W166 HydrophobicContact SD-CB 4.31Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 AromaticContact CD2-CZ3 3.72Å; Y58-W166 HydrophobicContact CD2-CZ3 3.72Å; Y58-W166 HydrophobicContact CE2-CE3 4.24Å; Y58-W166 AromaticContact CE2-CH2 3.84Å; Y58-W166 HydrophobicContact CE2-CH2 3.84Å; Y58-W166 AromaticContact CE2-CZ3 3.59Å; Y58-W166 HydrophobicContact CE2-CZ3 3.59Å; T162-W166 PolarHBondContact O-N 2.97Å; C163-W166 PolarHBondContact O-N 3.44Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.39Å; W166-R169 PolarHBondContact O-N 3.06Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.39Å; W166-Y170 AromaticContact CE3-CE1 3.51Å; W166-Y170 HydrophobicContact CE3-CE1 3.51Å; W166-Y170 HydrophobicContact CE3-CE2 4.33Å; W166-Y170 AromaticContact CE3-CZ 3.47Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.47Å; W166-Y170 AromaticContact CZ3-CE1 3.92Å; W166-Y170 HydrophobicContact CZ3-CE1 3.92Å; W166-Y170 WeakPolarHBondContact O-CD2 3.35Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 2.87Å
167L97.9Very high95Very high0 Ų058.7 Ų58.70%029%0.287CS..Hα-helixtrans-58.8-44.1176.717751.2000111.2H2 S3 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.47Å; S3-L167 WeakPolarHBondContact O-CD1 3.36Å; M4-L167 HydrophobicContact CB-CB 4.15Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.19Å; M4-L167 HydrophobicContact CB-CG 4.33Å; V27-L167 HydrophobicContact CG1-CD1 3.77Å; V27-L167 HydrophobicContact CG2-CD1 4.38Å; V102-L167 HydrophobicContact CB-CD2 4.46Å; V102-L167 HydrophobicContact CG1-CD2 4.01Å; V102-L167 HydrophobicContact CG2-CD2 3.77Å; V102-L167 HydrophobicContact CG2-CG 4.38Å; C163-L167 WeakPolarHBondContact O-CB 3.45Å; C163-L167 PolarHBondContact O-N 2.94Å; V164-L167 PolarHBondContact O-N 3.19Å; L167-R169 PolarHBondContact O-N 2.7Å; L167-Y170 PolarHBondContact O-N 3.27Å; L167-L171 HydrophobicContact CD1-CD1 3.49Å; L167-L171 VanDerWaalsContact CD1-CD1 3.49Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.78Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 WeakPolarHBondContact O-CD1 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.3Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.48Å
168R95.9Very high94.2Very high113 Ų11357 Ų5743%0.42627%0.269SS..Hα-helixtrans-60.7-44.8174.9-72.7173.6-178.3-177.92.1112.1W106 V164 E165 W166 L171 E172W106-R168 HydrophobicContact CE3-CG 3.99Å; W106-R168 PolarHBondContact O-NE 3.16Å; W106-R168 PolarHBondContact O-NH2 3.01Å; V164-R168 WeakPolarHBondContact O-CG 3.5Å; V164-R168 PolarHBondContact O-N 2.93Å; E165-R168 PolarHBondContact O-N 3.17Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.39Å; R168-L171 PolarHBondContact O-N 2.98Å; R168-E172 PolarHBondContact O-N 3.18Å
169R95.8Very high93.3Very high119 Ų11956.2 Ų56.245%0.44927%0.268SS..Hα-helixtrans-60.3-47176.9177.6174.5174.5147.43111.8E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.67Å; E54-R169 IonicContact OE1-NE 2.7Å; E54-R169 PolarHBondContact OE1-NE 3.13Å; E54-R169 IonicContact OE1-NH2 3.72Å; E54-R169 PolarHBondContact OE1-NH2 2.88Å; E54-R169 IonicContact OE2-CZ 3.57Å; E54-R169 IonicContact OE2-NE 3.13Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E165-R169 PolarHBondContact O-N 3.15Å; E165-R169 VanDerWaalsContact O-N 3.07Å; W166-R169 PolarHBondContact O-N 3.06Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 2.7Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.32Å; R169-E172 PolarHBondContact O-N 3.31Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-OD1 3.18Å
170Y96.3Very high91.9Very high1 Ų165.7 Ų65.70%0.00430%0.304CS..Hα-helixtrans-66.5-35.9179.7-61.8-28.9000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; F32-Y170 AromaticContact CE2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CE1 4.41Å; F32-Y170 AromaticContact CE2-CE2 3.54Å; F32-Y170 HydrophobicContact CE2-CE2 3.54Å; F32-Y170 AromaticContact CE2-CZ 3.79Å; F32-Y170 AromaticContact CZ-CD2 3.98Å; F32-Y170 HydrophobicContact CZ-CD2 3.98Å; F32-Y170 AromaticContact CZ-CE2 3.57Å; F32-Y170 HydrophobicContact CZ-CE2 3.57Å; W50-Y170 HydrophobicContact CH2-CG 4.32Å; W50-Y170 HydrophobicContact CZ3-CD1 4.05Å; W50-Y170 AromaticContact CZ3-CG 3.97Å; W50-Y170 HydrophobicContact CZ3-CG 3.97Å; I51-Y170 HydrophobicContact CD1-CD1 3.67Å; I51-Y170 HydrophobicContact CD1-CE1 3.49Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.49Å; Y58-Y170 HydrophobicContact CE2-CE1 4.15Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.23Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.33Å; Y58-Y170 PolarHBondContact OH-OH 3.49Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.39Å; W166-Y170 AromaticContact CE3-CE1 3.51Å; W166-Y170 HydrophobicContact CE3-CE1 3.51Å; W166-Y170 HydrophobicContact CE3-CE2 4.33Å; W166-Y170 AromaticContact CE3-CZ 3.47Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.47Å; W166-Y170 AromaticContact CZ3-CE1 3.92Å; W166-Y170 HydrophobicContact CZ3-CE1 3.92Å; W166-Y170 WeakPolarHBondContact O-CD2 3.35Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 2.87Å; L167-Y170 PolarHBondContact O-N 3.27Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; Y170-N173 PolarHBondContact O-N 3.23Å; Y170-G174 PolarHBondContact O-N 2.87Å
171L95.1Very high89.7Confident1 Ų171.4 Ų71.41%0.00535%0.345CS..Hα-helixtrans-68.6-32.6175-75.8163.9000112.8H2 V27 W106 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.39Å; H2-L171 HydrophobicContact CB-CD2 4.24Å; H2-L171 HydrophobicContact CB-CG 4.45Å; H2-L171 VanDerWaalsContact CG-CD1 3.5Å; V27-L171 HydrophobicContact CG1-CD2 3.86Å; V27-L171 HydrophobicContact CG1-CG 4.09Å; W106-L171 HydrophobicContact CE3-CD1 4.49Å; W106-L171 HydrophobicContact CH2-CB 4.19Å; W106-L171 HydrophobicContact CH2-CD1 4.05Å; W106-L171 HydrophobicContact CZ3-CB 4.06Å; W106-L171 HydrophobicContact CZ3-CD1 3.45Å; W106-L171 VanDerWaalsContact CZ3-CD1 3.45Å; W106-L171 HydrophobicContact CZ3-CG 4.37Å; L167-L171 HydrophobicContact CD1-CD1 3.49Å; L167-L171 VanDerWaalsContact CD1-CD1 3.49Å; L167-L171 HydrophobicContact CD1-CG 3.93Å; L167-L171 HydrophobicContact CG-CD1 3.78Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 WeakPolarHBondContact O-CD1 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.3Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.48Å; R168-L171 PolarHBondContact O-N 2.98Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.32Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 WeakPolarHBondContact O-CB 2.86Å; L171-K175 PolarHBondContact O-N 3.41Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.14Å; L171-Q179 PolarHBondContact O-NE2 2.9Å; L171-Q179 VanDerWaalsContact O-NE2 3.17Å
172E93.6Very high89.3Confident118 Ų11873.8 Ų73.855%0.55135%0.35SS*.Hα-helixtrans-70.9-45.9171.8-169.360.9-15200111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.18Å; R169-E172 PolarHBondContact O-N 3.31Å; Y170-E172 VanDerWaalsContact C-N 3.34Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.42Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 2.99Å
173N93.1Very high88.8Confident39 Ų3974.7 Ų74.721%0.20935%0.35CS..Hα-helixtrans-57.4-44.9176.3-69-4000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.38Å; Q53-N173 PolarHBondContact NE2-OD1 3.38Å; E54-N173 PolarHBondContact OE1-ND2 3.03Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-OD1 3.18Å; Y170-N173 PolarHBondContact O-N 3.23Å
174G91.3Very high88.3Confident2 Ų278.9 Ų78.92%0.02137%0.37CS..THydrogen-bonded Turntrans-94.711.7-176.600000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.87Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.42Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.11Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 CarbonylContact O-C 3.53Å; G174-T177 WeakPolarHBondContact O-CA 3.44Å; G174-T177 PolarHBondContact O-N 2.99Å; G174-T177 PolarHBondContact O-OG1 2.74Å; G174-L178 PolarHBondContact O-N 2.67Å
175K89.2Confident87.7Confident103 Ų10383.1 Ų83.145%0.44839%0.389SS..Hα-helixtrans-48.4-45.2-168.7-175.2175-173.9171.10114.1L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.44Å; L171-K175 WeakPolarHBondContact O-CB 2.86Å; L171-K175 PolarHBondContact O-N 3.41Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 2.99Å; K175-T177 PolarHBondContact O-N 3.45Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.26Å
176E84.6Confident87.1Confident156 Ų15680.5 Ų80.573%0.72938%0.377SS*.Hα-helixtrans-67.5-18-179.3-62.8-171.4169.900114.2G174 R180G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.11Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.37Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.83Å
177T82.6Confident86.4Confident86 Ų8682 Ų8253%0.52839%0.387SS..Hα-helixtrans-110.3-40.6-177.456.70000112.9W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.28Å; G174-T177 CarbonylContact O-C 3.53Å; G174-T177 WeakPolarHBondContact O-CA 3.44Å; G174-T177 PolarHBondContact O-N 2.99Å; G174-T177 PolarHBondContact O-OG1 2.74Å; K175-T177 PolarHBondContact O-N 3.45Å
178L80.9Confident85.6Confident25 Ų2587.9 Ų87.913%0.13142%0.415CS..Hα-helixtrans-87-25.5-174.1-62.5174000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.42Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å; T30-L178 HydrophobicContact CG2-CD2 4.13Å; W50-L178 HydrophobicContact CD2-CD1 4.46Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.37Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.14Å; G174-L178 PolarHBondContact O-N 2.67Å
179Q78.4Confident84.8Confident57 Ų5785.9 Ų85.927%0.26641%0.414SS..SBendtrans-109.614.4-176.5-56.318017.400112.9L171 K175 T181L171-Q179 PolarHBondContact O-NE2 2.9Å; L171-Q179 VanDerWaalsContact O-NE2 3.17Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.26Å; Q179-T181 PolarHBondContact O-N 2.98Å
180R69.4Low83.9Confident200 Ų20083.2 Ų83.276%0.75541%0.411SS*.  trans-66.5105.7168.3-82.6179.9-179.9-177.41.4108.4E176E176-R180 WeakPolarHBondContact O-CD 3.37Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.44Å; E176-R180 PolarHBondContact O-NE 2.83Å
181T51.8Low82.7Confident210 Ų21090.6 Ų90.6100%1.28845%0.448SS*.  trans-87.40167.7120000109.8Q179Q179-T181 PolarHBondContact O-N 2.98Å

Retrieved 181 of 181 residues in 170 ms (Link to these results)

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