A0A060VG38_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VG38, 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
1S94.1Very high98.1Very high105 Ų10537.6 Ų37.673%0.73420%0.203SC*.  0154.4042.90000107.3V102S1-V102 VanDerWaalsContact CA-O 3.26Å; S1-V102 WeakPolarHBondContact CA-O 2.97Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å
2H97.6Very high98.1Very high43 Ų4336.1 Ų36.120%0.19920%0.197CC..EExtended strand (participates in β ladder)trans-136.9163.4179.7-66-76.3000110.1D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.3Å; H2-D28 IonicContact CE1-OD2 2.74Å; H2-D28 IonicContact CG-OD2 3.7Å; H2-D28 IonicContact ND1-OD1 3.99Å; H2-D28 IonicContact ND1-OD2 3.81Å; H2-D28 PolarHBondContact ND1-OD2 2.8Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.3Å; H2-V102 HydrophobicContact CB-CG2 3.96Å; H2-V102 PolarHBondContact N-O 3.18Å; H2-V102 PolarHBondContact O-N 3.2Å; H2-L167 HydrophobicContact CB-CD1 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.57Å; H2-L171 HydrophobicContact CB-CD2 3.95Å; H2-L171 HydrophobicContact CB-CG 4.34Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.3Very high97.9Very high14 Ų1438.5 Ų38.510%0.09820%0.202CC..EExtended strand (participates in β ladder)trans-144151.9-176.861.20000112.5R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.35Å; S3-D28 PolarHBondContact N-OD1 2.89Å; S3-D28 PolarHBondContact O-N 2.95Å; S3-D28 PolarHBondContact OG-OD1 2.7Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.42Å
4M98.7Very high97.4Very high0 Ų039.3 Ų39.30%021%0.21CC..EExtended strand (participates in β ladder)trans-126.5126.6170.1-174.8171.258.200108.6Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.03Å; M4-Y6 HydrophobicContact CG-CD2 4.45Å; M4-Y6 HydrophobicContact CG-CE2 3.87Å; M4-Y6 HydrophobicContact SD-CE2 3.75Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.4Å; M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.46Å; M4-C100 PolarHBondContact N-O 3.21Å; M4-C100 PolarHBondContact O-N 2.84Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.41Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.15Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.34Å; M4-L167 HydrophobicContact CE-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å
5R98.7Very high96.8Very high63 Ų6342.7 Ų42.724%0.23826%0.258CS..EExtended strand (participates in β ladder)trans-131.8133.8179.4-68.2-178.7176.872.516.7111.1S3 F7 G25 Y26 Y98 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.09Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; R5-Y26 PolarHBondContact N-O 3.07Å; R5-Y26 PolarHBondContact O-N 3.26Å; R5-Y98 WeakPolarHBondContact CA-O 3.4Å; R5-D101 IonicContact CZ-OD1 3.37Å; R5-D101 IonicContact NH1-OD1 3.54Å; R5-D101 IonicContact NH2-OD1 3.61Å; R5-D101 PolarHBondContact NH2-OD1 2.87Å; R5-D101 IonicContact NH2-OD2 3.09Å
6Y98.8Very high96.2Very high10 Ų1053.4 Ų53.44%0.03929%0.292CS..EExtended strand (participates in β ladder)trans-110.9141.3168.8-66.4-90.5000109.5M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.03Å; M4-Y6 HydrophobicContact CG-CD2 4.45Å; M4-Y6 HydrophobicContact CG-CE2 3.87Å; M4-Y6 HydrophobicContact SD-CE2 3.75Å; Y6-Y8 HydrophobicContact CD1-CE1 4.5Å; Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 VanDerWaalsContact CA-O 3.28Å; Y6-V24 WeakPolarHBondContact CA-O 3.34Å; Y6-F32 HydrophobicContact CE1-CE1 4.48Å; Y6-F32 AromaticContact CE1-CZ 3.95Å; Y6-F32 HydrophobicContact CE1-CZ 3.95Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.26Å; Y6-V33 HydrophobicContact CE1-CG2 3.99Å; Y6-M97 WeakPolarHBondContact O-CA 3.36Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.24Å; Y6-Y98 AromaticContact CD2-CE2 3.48Å; Y6-Y98 HydrophobicContact CD2-CE2 3.48Å; Y6-Y98 VanDerWaalsContact CD2-CE2 3.48Å; Y6-Y98 AromaticContact CD2-CZ 3.73Å; Y6-Y98 HydrophobicContact CE2-CE2 4.25Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 AromaticContact CG-CE2 3.97Å; Y6-Y98 HydrophobicContact CG-CE2 3.97Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 3.15Å; Y6-Y98 PolarHBondContact O-N 2.84Å
7F98.8Very high95.8Very high81 Ų8154 Ų5436%0.35531%0.313SS..EExtended strand (participates in β ladder)trans-127.2120.2175.9-58-98.2000109R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.66Å; R5-F7 HydrophobicContact CB-CZ 4.09Å; F7-A23 WeakPolarHBondContact O-CA 3.25Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.92Å; F7-V24 PolarHBondContact O-N 3.4Å; F7-Y26 HydrophobicContact CD2-CD2 4.08Å; F7-Y26 HydrophobicContact CD2-CE2 4.38Å; F7-Y26 HydrophobicContact CE2-CD2 4.08Å; F7-M96 CarbonylContact C-O 3.56Å; F7-M96 VanDerWaalsContact CA-O 3.32Å; F7-M96 WeakPolarHBondContact CA-O 3.17Å; F7-M97 HydrophobicContact CD1-CB 3.86Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 3.98Å; F7-M97 HydrophobicContact CE1-CG 3.29Å; F7-M97 HydrophobicContact CG-CG 4.38Å; F7-M97 HydrophobicContact CZ-CG 3.84Å
8Y98.8Very high95.7Very high14 Ų1456.6 Ų56.66%0.05532%0.322CS..EExtended strand (participates in β ladder)trans-108.9142.9174.4-57.1-18.1000109.2Y6 F21 I22 A23 V66 Q69 Q95 M96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.5Å; Y8-F21 HydrophobicContact CD1-CZ 4.24Å; Y8-F21 HydrophobicContact CD2-CE2 4.44Å; Y8-F21 HydrophobicContact CD2-CZ 4.02Å; Y8-F21 HydrophobicContact CG-CE2 4.26Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; Y8-I22 CarbonylContact C-O 3.49Å; Y8-I22 WeakPolarHBondContact CA-O 3.34Å; Y8-A23 HydrophobicContact CD1-CB 3.24Å; Y8-A23 HydrophobicContact CE1-CB 3.32Å; Y8-A23 HydrophobicContact CG-CB 4.23Å; Y8-V66 HydrophobicContact CE1-CG1 4.44Å; Y8-Q69 HydrophobicContact CD2-CG 3.64Å; Y8-Q69 HydrophobicContact CE2-CB 4.32Å; Y8-Q69 HydrophobicContact CE2-CG 3.82Å; Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.31Å; Y8-Q95 WeakPolarHBondContact O-CA 3.41Å; Y8-M96 HydrophobicContact CD2-SD 4.24Å; Y8-M96 PolarHBondContact N-O 3.17Å; Y8-M96 PolarHBondContact O-N 3.03Å; Y8-Y98 HydrophobicContact CD2-CE1 4.11Å; Y8-Y98 HydrophobicContact CE1-CE1 4.26Å; Y8-Y98 AromaticContact CE2-CE1 3.58Å; Y8-Y98 HydrophobicContact CE2-CE1 3.58Å; Y8-Y98 AromaticContact CZ-CE1 3.69Å; Y8-Y98 AromaticContact CZ-CZ 4Å; Y8-Y98 PolarHBondContact OH-OH 3.25Å
9T98.8Very high95.7Very high36 Ų3654.9 Ų54.922%0.22131%0.314CS..EExtended strand (participates in β ladder)trans-140.8123.2178-62.90000108.5V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4.05Å; T9-F21 CarbonylContact O-C 3.5Å; T9-F21 WeakPolarHBondContact O-CA 3.36Å; T9-I22 PolarHBondContact N-O 2.86Å; T9-I22 PolarHBondContact O-N 3.37Å; T9-T93 HydrophobicContact CG2-CG2 3.88Å; T9-I94 WeakPolarHBondContact CA-O 3.03Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å
10S98.6Very high95.8Very high1 Ų156.7 Ų56.71%0.00732%0.315CS..EExtended strand (participates in β ladder)trans-118.5123.3175.9-170.20000109.5R20 D73 L77 T93 I94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.3Å; S10-R20 WeakPolarHBondContact CA-O 3.23Å; S10-D73 WeakPolarHBondContact CB-OD2 3.44Å; S10-L77 WeakPolarHBondContact OG-CD1 3.49Å; S10-T93 CarbonylContact O-C 3.55Å; S10-T93 VanDerWaalsContact O-CA 3.31Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; S10-I94 PolarHBondContact N-O 3.07Å; S10-I94 PolarHBondContact O-N 3.2Å
11V98.4Very high95.9Very high47 Ų4754.1 Ų54.129%0.28530%0.3SS..EExtended strand (participates in β ladder)trans-117117.1-178.1-174.60000108.9T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.05Å; V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.24Å; V11-R20 PolarHBondContact N-O 3.24Å; V11-R20 PolarHBondContact O-N 3.19Å; V11-H92 WeakPolarHBondContact CA-O 3.43Å; V11-T93 HydrophobicContact CG2-CG2 4.06Å
12S97.4Very high96.2Very high19 Ų1950.9 Ų50.913%0.13328%0.275CS..  trans-68.6144.2174.676.30000110.8S91 H92S12-S91 PolarHBondContact O-OG 3.3Å; S12-H92 PolarHBondContact N-O 3.08Å; S12-H92 PolarHBondContact OG-N 3.05Å; S12-H92 PolarHBondContact OG-O 3.2Å
13R95.5Very high96.2Very high68 Ų6848.8 Ų48.826%0.25727%0.265SS..  trans-128.775.2-176-58.2-174.3-77.9-160.8-11.9110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.09Å; R13-R16 HydrophobicContact CB-CB 4Å; R13-R16 PolarHBondContact O-N 2.76Å; R13-E18 VanDerWaalsContact CZ-O 3.23Å; R13-E18 PolarHBondContact NE-O 2.74Å; R13-E18 PolarHBondContact NH2-O 2.96Å; R13-D38 IonicContact CZ-OD1 3.97Å; R13-D38 IonicContact CZ-OD2 2.83Å; R13-D38 VanDerWaalsContact NH1-CG 3.3Å; R13-D38 IonicContact NH1-OD1 3.23Å; R13-D38 PolarHBondContact NH1-OD1 2.93Å; R13-D38 VanDerWaalsContact NH1-OD1 3.07Å; R13-D38 IonicContact NH1-OD2 3.58Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD1 3.08Å; R13-D38 PolarHBondContact NH2-OD1 3.28Å; R13-D38 IonicContact NH2-OD2 3.87Å
14P90.8Very high96.3Very high49 Ų4949.1 Ų49.132%0.31827%0.266SS..THydrogen-bonded Turntrans-50.2127.2-179-25.833.2000112R16 E88 G90P14-R16 PolarHBondContact O-N 3.28Å; P14-E88 WeakPolarHBondContact CB-O 3.35Å; P14-G90 WeakPolarHBondContact CG-O 3.47Å
15G88.3Confident96.3Very high90 Ų9049.1 Ų49.193%0.92827%0.266SS*.THydrogen-bonded Turntrans70.25.1-179.100000116R13R13-G15 PolarHBondContact O-N 3.09Å
16R88.3Confident96.3Very high215 Ų21549.5 Ų49.581%0.81127%0.268SS*.SBendtrans-124.718.8-178.8-59-177.7179.8-166.1-0.3113.4R13 P14R13-R16 HydrophobicContact CB-CB 4Å; R13-R16 PolarHBondContact O-N 2.76Å; P14-R16 PolarHBondContact O-N 3.28Å
17G89.3Confident96.2Very high63 Ų6349 Ų4965%0.64927%0.266SS*.SBendtrans94.1-152.5175.500000114.1
18E92.9Very high96.1Very high100 Ų10047 Ų4747%0.46726%0.259SS..SBendtrans-63.4150.3-176.6-65.1-66.7156.600112.2R13 R74R13-E18 VanDerWaalsContact CZ-O 3.23Å; R13-E18 PolarHBondContact NE-O 2.74Å; R13-E18 PolarHBondContact NH2-O 2.96Å; E18-R74 IonicContact OE1-NH1 3.57Å; E18-R74 PolarHBondContact OE1-NH1 3.26Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.36Å; E18-R74 IonicContact OE2-NE 3.86Å; E18-R74 IonicContact OE2-NH1 3.43Å; E18-R74 PolarHBondContact OE2-NH1 2.84Å
19P96.4Very high95.9Very high25 Ų2553.8 Ų53.816%0.16230%0.297CS..PPolyproline II helixtrans-53.2145.2172.1-25.134.9000112.2V11 R74 L77V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.24Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.12Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.61Å
20R97.9Very high95.9Very high90 Ų9055 Ų5534%0.3430%0.304SS..EExtended strand (participates in β ladder)trans-82.2125.7170.4-173.5178.2179.7-176.2-1.4108.6S10 V11 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.3Å; S10-R20 WeakPolarHBondContact CA-O 3.23Å; V11-R20 PolarHBondContact N-O 3.24Å; V11-R20 PolarHBondContact O-N 3.19Å; R20-I22 HydrophobicContact CG-CG1 4.44Å; R20-D36 IonicContact CZ-OD1 3.78Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 2.83Å; R20-D36 PolarHBondContact NE-OD1 3.03Å; R20-D36 VanDerWaalsContact NE-OD1 3.12Å; R20-D36 IonicContact NE-OD2 3.18Å; R20-D36 IonicContact NH2-OD1 2.67Å; R20-D36 PolarHBondContact NH2-OD1 3.14Å; R20-D36 IonicContact NH2-OD2 2.94Å; R20-D36 PolarHBondContact NH2-OD2 2.82Å; R20-S37 WeakPolarHBondContact CA-OG 3.48Å; R20-D38 VanDerWaalsContact CD-OD2 3.29Å; R20-D38 WeakPolarHBondContact CD-OD2 3.43Å; R20-D38 IonicContact NE-OD2 3.68Å
21F98.6Very high95.9Very high3 Ų357.4 Ų57.41%0.01332%0.315CS..EExtended strand (participates in β ladder)trans-113.6127.3176.6179.3-89.2000110.6Y8 T9 A23 F35 S37 V66 Q69 D73Y8-F21 HydrophobicContact CD1-CZ 4.24Å; Y8-F21 HydrophobicContact CD2-CE2 4.44Å; Y8-F21 HydrophobicContact CD2-CZ 4.02Å; Y8-F21 HydrophobicContact CG-CE2 4.26Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; T9-F21 CarbonylContact O-C 3.5Å; T9-F21 WeakPolarHBondContact O-CA 3.36Å; F21-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; F21-F35 AromaticContact CD1-CD1 3.75Å; F21-F35 HydrophobicContact CD1-CD1 3.75Å; F21-F35 AromaticContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; F21-S37 PolarHBondContact N-OG 3.36Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 3.36Å; F21-V66 HydrophobicContact CE1-CB 4.04Å; F21-Q69 HydrophobicContact CE2-CB 4.47Å; F21-Q69 HydrophobicContact CE2-CG 4.01Å; F21-Q69 HydrophobicContact CZ-CB 4.2Å; F21-Q69 HydrophobicContact CZ-CG 4.04Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.31Å; F21-D73 VanDerWaalsContact CE2-OD2 3.26Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.32Å
22I98.8Very high95.8Very high37 Ų3755.1 Ų55.119%0.1930%0.301CS..EExtended strand (participates in β ladder)trans-122.8133.7174.9-61.9171.1000108Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.49Å; Y8-I22 WeakPolarHBondContact CA-O 3.34Å; T9-I22 PolarHBondContact N-O 2.86Å; T9-I22 PolarHBondContact O-N 3.37Å; R20-I22 HydrophobicContact CG-CG1 4.44Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å
23A98.8Very high95.9Very high0 Ų054.3 Ų54.30%030%0.296CS..EExtended strand (participates in β ladder)trans-124.4135.8170.700000110.1F7 Y8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.25Å; Y8-A23 HydrophobicContact CD1-CB 3.24Å; Y8-A23 HydrophobicContact CE1-CB 3.32Å; Y8-A23 HydrophobicContact CG-CB 4.23Å; F21-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 3.32Å; A23-F35 PolarHBondContact O-N 2.96Å; A23-V66 HydrophobicContact CB-CG1 4Å
24V98.9Very high96.1Very high21 Ų2154.1 Ų54.113%0.12730%0.295CS..EExtended strand (participates in β ladder)trans-134.2146.4174.9-62.90000110.2Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.53Å; Y6-V24 VanDerWaalsContact CA-O 3.28Å; Y6-V24 WeakPolarHBondContact CA-O 3.34Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.92Å; F7-V24 PolarHBondContact O-N 3.4Å; I22-V24 HydrophobicContact CG2-CG1 4.22Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.47Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.23Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.14Å
25G98.7Very high96.4Very high0 Ų052 Ų520%028%0.281CS..EExtended strand (participates in β ladder)trans-126.1139.917700000111.1R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; G25-Q31 WeakPolarHBondContact O-CA 3.41Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 3.37Å; G25-V33 PolarHBondContact N-O 3.49Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.28Å
26Y98.8Very high96.9Very high70 Ų7048.7 Ų48.728%0.27524%0.242SC..EExtended strand (participates in β ladder)trans-124.3139.5178.2-71-99.2000110.3M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; R5-Y26 PolarHBondContact N-O 3.07Å; R5-Y26 PolarHBondContact O-N 3.26Å; F7-Y26 HydrophobicContact CD2-CD2 4.08Å; F7-Y26 HydrophobicContact CD2-CE2 4.38Å; F7-Y26 HydrophobicContact CE2-CD2 4.08Å; V24-Y26 HydrophobicContact CB-CE2 4.18Å; V24-Y26 HydrophobicContact CG2-CD2 4.47Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; Y26-T30 WeakPolarHBondContact CA-O 3.01Å; Y26-Q31 HydrophobicContact CD1-CB 3.93Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.49Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.49Å; Y26-Q31 HydrophobicContact CE1-CG 4.14Å; Y26-Q31 HydrophobicContact CE2-CB 4.38Å; Y26-Q31 HydrophobicContact CE2-CG 4.14Å
27V98.4Very high97.4Very high0 Ų039.4 Ų39.40%021%0.209CC..EExtended strand (participates in β ladder)trans-110119.6158.8174.90000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.43Å; V27-D29 PolarHBondContact O-N 2.97Å; V27-T30 PolarHBondContact N-O 3.41Å; V27-T30 PolarHBondContact O-N 2.8Å; V27-F32 HydrophobicContact CG2-CD1 3.88Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.43Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.32Å; V27-L171 HydrophobicContact CG1-CD2 4.03Å; V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å
28D96.6Very high97.7Very high39 Ų3940.1 Ų40.121%0.20920%0.199CC..THydrogen-bonded Turntrans48.1-122.8-163.2-57.7-37.5000110.1H2 S3H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.3Å; H2-D28 IonicContact CE1-OD2 2.74Å; H2-D28 IonicContact CG-OD2 3.7Å; H2-D28 IonicContact ND1-OD1 3.99Å; H2-D28 IonicContact ND1-OD2 3.81Å; H2-D28 PolarHBondContact ND1-OD2 2.8Å; S3-D28 PolarHBondContact N-OD1 2.89Å; S3-D28 PolarHBondContact O-N 2.95Å; S3-D28 PolarHBondContact OG-OD1 2.7Å
29D94.9Very high97.9Very high157 Ų15736.8 Ų36.884%0.8419%0.188SC*.THydrogen-bonded Turntrans-95.97.1179.7-59.5-53.1000113.3V27V27-D29 PolarHBondContact O-N 2.97Å
30T97.2Very high97.9Very high60 Ų6043 Ų4337%0.36823%0.226SC..EExtended strand (participates in β ladder)trans-101116-177.6-58.30000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.01Å; V27-T30 PolarHBondContact N-O 3.41Å; V27-T30 PolarHBondContact O-N 2.8Å; T30-F32 PolarHBondContact O-N 3.07Å; T30-A48 HydrophobicContact CG2-CB 4.44Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å
31Q98.2Very high97.7Very high52 Ų5241.1 Ų41.124%0.24323%0.227CC..EExtended strand (participates in β ladder)trans-67.5125.5172.1-166.7-178.5-4.700110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.41Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 3.93Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.49Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.49Å; Y26-Q31 HydrophobicContact CE1-CG 4.14Å; Y26-Q31 HydrophobicContact CE2-CB 4.38Å; Y26-Q31 HydrophobicContact CE2-CG 4.14Å; Q31-V33 PolarHBondContact NE2-O 2.9Å; Q31-R47 HydrophobicContact CG-CB 4.21Å; Q31-R47 HydrophobicContact CG-CG 4.44Å; Q31-R47 CarbonylContact O-C 3.59Å
32F98.3Very high97.5Very high0 Ų045.2 Ų45.20%025%0.246CC..EExtended strand (participates in β ladder)trans-117.4-21.6-177.876.8-81.1000114M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.4Å; Y6-F32 HydrophobicContact CE1-CE1 4.48Å; Y6-F32 AromaticContact CE1-CZ 3.95Å; Y6-F32 HydrophobicContact CE1-CZ 3.95Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.26Å; G25-F32 WeakPolarHBondContact O-CD1 3.39Å; G25-F32 PolarHBondContact O-N 3.37Å; V27-F32 HydrophobicContact CG2-CD1 3.88Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; T30-F32 PolarHBondContact O-N 3.07Å; F32-R47 PolarHBondContact O-N 3.3Å; F32-A48 HydrophobicContact CB-CB 4.26Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.12Å; F32-W50 HydrophobicContact CD1-CH2 4.21Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.3Å; F32-I51 HydrophobicContact CD2-CB 4.35Å; F32-I51 HydrophobicContact CD2-CD1 3.84Å; F32-I51 HydrophobicContact CD2-CG1 3.9Å; F32-I51 HydrophobicContact CE2-CD1 4.15Å; F32-I51 VanDerWaalsContact O-CG2 3.23Å; F32-I51 WeakPolarHBondContact O-CG2 3.42Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.06Å; F32-Y170 AromaticContact CE2-CE2 3.55Å; F32-Y170 HydrophobicContact CE2-CE2 3.55Å; F32-Y170 AromaticContact CE2-CZ 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.08Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å
33V98.6Very high97.4Very high2 Ų250.9 Ų50.91%0.01227%0.265CS..EExtended strand (participates in β ladder)trans-139.8153.7176.2-72.20000112.9Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.99Å; V24-V33 WeakPolarHBondContact CA-O 3.23Å; G25-V33 PolarHBondContact N-O 3.49Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.28Å; Q31-V33 PolarHBondContact NE2-O 2.9Å; V33-M44 HydrophobicContact CB-CG 4.17Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.24Å; V33-M44 HydrophobicContact CG1-SD 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; V33-E45 WeakPolarHBondContact CA-O 3.16Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å
34R98.6Very high97.4Very high64 Ų6451.4 Ų51.424%0.24227%0.267CS..EExtended strand (participates in β ladder)trans-146.7142.8172.4-178.5172.9174.388.85.8111.5A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.14Å; R34-D36 IonicContact CZ-OD2 2.7Å; R34-D36 IonicContact NH2-OD2 3.69Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; R34-M44 VanDerWaalsContact C-SD 3.5Å; R34-E45 PolarHBondContact N-O 3.1Å; R34-E45 PolarHBondContact O-N 3.09Å; R34-R47 HydrophobicContact CB-CG 3.82Å
35F98.8Very high97.4Very high5 Ų553.1 Ų53.12%0.02227%0.274CS..EExtended strand (participates in β ladder)trans-128.1144.4163.4173.5-83.8000109.4F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.75Å; F21-F35 HydrophobicContact CD1-CD1 3.75Å; F21-F35 AromaticContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CD1-CE1 3.78Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 3.32Å; A23-F35 PolarHBondContact O-N 2.96Å; F35-Q42 VanDerWaalsContact CE2-C 3.48Å; F35-Q42 WeakPolarHBondContact CE2-O 3.37Å; F35-R43 WeakPolarHBondContact CD2-O 3.32Å; F35-M44 HydrophobicContact CB-CE 4.31Å; F35-M44 HydrophobicContact CB-SD 3.96Å; F35-V66 HydrophobicContact CB-CG2 4.03Å; F35-V66 HydrophobicContact CD1-CB 4.49Å; F35-V66 HydrophobicContact CD1-CG2 4.08Å; F35-V66 HydrophobicContact CD2-CG2 3.45Å; F35-V66 VanDerWaalsContact CD2-CG2 3.45Å; F35-V66 HydrophobicContact CE1-CG2 4.44Å; F35-V66 HydrophobicContact CE2-CG2 3.85Å; F35-V66 HydrophobicContact CG-CB 4.33Å; F35-V66 HydrophobicContact CG-CG2 3.58Å; F35-V66 HydrophobicContact CZ-CG2 4.34Å; F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.14Å
36D98.5Very high97.4Very high20 Ų2055.1 Ų55.111%0.10729%0.287CS..EExtended strand (participates in β ladder)trans-138.6122.8173.9-161.1-35.3000108.9R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.78Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 2.83Å; R20-D36 PolarHBondContact NE-OD1 3.03Å; R20-D36 VanDerWaalsContact NE-OD1 3.12Å; R20-D36 IonicContact NE-OD2 3.18Å; R20-D36 IonicContact NH2-OD1 2.67Å; R20-D36 PolarHBondContact NH2-OD1 3.14Å; R20-D36 IonicContact NH2-OD2 2.94Å; R20-D36 PolarHBondContact NH2-OD2 2.82Å; R34-D36 IonicContact CZ-OD2 2.7Å; R34-D36 IonicContact NH2-OD2 3.69Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; D36-D38 PolarHBondContact O-N 3.02Å; D36-D38 PolarHBondContact OD1-N 2.81Å; D36-A39 HydrophobicContact CB-CB 4.11Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 3.22Å; D36-A39 VanDerWaalsContact O-N 3.13Å
37S97.8Very high97.3Very high19 Ų1956.9 Ų56.913%0.13329%0.293CS..THydrogen-bonded Turntrans-64.8-23.6-178.564.70000113.1R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.48Å; F21-S37 PolarHBondContact N-OG 3.36Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 3.36Å; S37-Q42 PolarHBondContact O-NE2 2.83Å
38D96.8Very high97.2Very high79 Ų7957.1 Ų57.142%0.42230%0.295SS..THydrogen-bonded Turntrans-87.4-8.3179.2-71.20.3000112.3R13 R20 D36R13-D38 IonicContact CZ-OD1 3.97Å; R13-D38 IonicContact CZ-OD2 2.83Å; R13-D38 VanDerWaalsContact NH1-CG 3.3Å; R13-D38 IonicContact NH1-OD1 3.23Å; R13-D38 PolarHBondContact NH1-OD1 2.93Å; R13-D38 VanDerWaalsContact NH1-OD1 3.07Å; R13-D38 IonicContact NH1-OD2 3.58Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD1 3.08Å; R13-D38 PolarHBondContact NH2-OD1 3.28Å; R13-D38 IonicContact NH2-OD2 3.87Å; R20-D38 VanDerWaalsContact CD-OD2 3.29Å; R20-D38 WeakPolarHBondContact CD-OD2 3.43Å; R20-D38 IonicContact NE-OD2 3.68Å; D36-D38 PolarHBondContact O-N 3.02Å; D36-D38 PolarHBondContact OD1-N 2.81Å
39A96.7Very high97.2Very high30 Ų3060.3 Ų60.325%0.24832%0.318CS..SBendtrans-72.9143.1176.300000111.1D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.11Å; D36-A39 WeakPolarHBondContact O-CB 3.32Å; D36-A39 PolarHBondContact O-N 3.22Å; D36-A39 VanDerWaalsContact O-N 3.13Å; A39-S41 PolarHBondContact O-N 2.79Å; A39-Q42 WeakPolarHBondContact O-CG 3.37Å; A39-Q42 PolarHBondContact O-N 3.01Å; A39-Q42 VanDerWaalsContact O-N 3.12Å
40T95.4Very high97.2Very high155 Ų15553.6 Ų53.695%0.95128%0.281SS*.THydrogen-bonded Turntrans-59.6-34.1179.3-49.30000113.1Q42T40-Q42 VanDerWaalsContact C-N 3.33Å
41S93.6Very high97.2Very high51 Ų5150.8 Ų50.836%0.35726%0.263SS..THydrogen-bonded Turntrans-68.1-33.9179.361.90000112.2A39 R43 E45A39-S41 PolarHBondContact O-N 2.79Å; S41-R43 WeakPolarHBondContact O-CG 3.39Å; S41-R43 PolarHBondContact O-N 2.93Å; S41-R43 VanDerWaalsContact O-N 3.13Å; S41-E45 PolarHBondContact OG-OE1 2.86Å
42Q95.2Very high97.1Very high89 Ų8954.2 Ų54.242%0.41628%0.28SS..  trans38.248-168.3-61-169.1-32.600112.1F35 S37 A39 T40 K67F35-Q42 VanDerWaalsContact CE2-C 3.48Å; F35-Q42 WeakPolarHBondContact CE2-O 3.37Å; S37-Q42 PolarHBondContact O-NE2 2.83Å; A39-Q42 WeakPolarHBondContact O-CG 3.37Å; A39-Q42 PolarHBondContact O-N 3.01Å; A39-Q42 VanDerWaalsContact O-N 3.12Å; T40-Q42 VanDerWaalsContact C-N 3.33Å; Q42-K67 WeakPolarHBondContact O-CE 3.45Å; Q42-K67 PolarHBondContact O-NZ 2.88Å; Q42-K67 VanDerWaalsContact O-NZ 3.08Å
43R97.8Very high96.9Very high156 Ų15660.1 Ų60.159%0.58931%0.307SS*.SBendtrans-128.7156.3-179.8-80.4175.4178.5179.1-0.5110.3F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.32Å; S41-R43 WeakPolarHBondContact O-CG 3.39Å; S41-R43 PolarHBondContact O-N 2.93Å; S41-R43 VanDerWaalsContact O-N 3.13Å; R43-E45 PolarHBondContact O-N 3.49Å; R43-T63 HydrophobicContact CB-CG2 4.46Å; R43-T63 HydrophobicContact CG-CG2 4.12Å
44M98.3Very high96.8Very high10 Ų1060.5 Ų60.55%0.04931%0.309CS..  trans-68.7128.7167.4-17366.68200108.2V33 R34 F35 W59 N62 T63 V66V33-M44 HydrophobicContact CB-CG 4.17Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.24Å; V33-M44 HydrophobicContact CG1-SD 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; R34-M44 VanDerWaalsContact C-SD 3.5Å; F35-M44 HydrophobicContact CB-CE 4.31Å; F35-M44 HydrophobicContact CB-SD 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CG-CE3 4.1Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; M44-N62 HydrophobicContact CB-CB 4.29Å; M44-N62 HydrophobicContact CE-CB 4.36Å; M44-N62 HydrophobicContact CG-CB 4.23Å; M44-T63 PolarHBondContact N-OG1 2.91Å; M44-V66 HydrophobicContact CE-CB 4.43Å; M44-V66 HydrophobicContact CE-CG1 3.36Å; M44-V66 HydrophobicContact CE-CG2 4.26Å
45E98.1Very high96.8Very high58 Ų5859.1 Ų59.127%0.27131%0.314SS..EExtended strand (participates in β ladder)trans-118.3143.5-175.6-64.2177.717400111V33 R34 S41 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.16Å; R34-E45 PolarHBondContact N-O 3.1Å; R34-E45 PolarHBondContact O-N 3.09Å; S41-E45 PolarHBondContact OG-OE1 2.86Å; R43-E45 PolarHBondContact O-N 3.49Å; E45-R47 VanDerWaalsContact CB-NH1 3.27Å; E45-R47 IonicContact OE2-CZ 3.92Å; E45-R47 IonicContact OE2-NH1 3.91Å; E45-R47 PolarHBondContact OE2-NH1 2.92Å; E45-R47 VanDerWaalsContact OE2-NH1 3.09Å; E45-R47 IonicContact OE2-NH2 2.89Å; E45-R47 PolarHBondContact OE2-NH2 2.89Å
46P98.1Very high96.7Very high42 Ų4263.6 Ų63.627%0.27334%0.344SS..EExtended strand (participates in β ladder)trans-66.9148.5173.229.2-34.6000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 3.94Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R97.9Very high96.7Very high106 Ų10670.5 Ų70.540%0.438%0.376SS..SBendtrans-129.71.2173.3-64.6-63.7-179.5-103.12.7113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.21Å; Q31-R47 HydrophobicContact CG-CG 4.44Å; Q31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.3Å; R34-R47 HydrophobicContact CB-CG 3.82Å; E45-R47 VanDerWaalsContact CB-NH1 3.27Å; E45-R47 IonicContact OE2-CZ 3.92Å; E45-R47 IonicContact OE2-NH1 3.91Å; E45-R47 PolarHBondContact OE2-NH1 2.92Å; E45-R47 VanDerWaalsContact OE2-NH1 3.09Å; E45-R47 IonicContact OE2-NH2 2.89Å; E45-R47 PolarHBondContact OE2-NH2 2.89Å
48A96.2Very high96.7Very high5 Ų570.1 Ų70.14%0.04137%0.371CS..SBendtrans-139.6144171.900000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.44Å; F32-A48 HydrophobicContact CB-CB 4.26Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 3.15Å; A48-I51 WeakPolarHBondContact O-CG2 3.28Å; A48-I51 PolarHBondContact O-N 3.44Å
49P95.9Very high96.7Very high107 Ų10768.2 Ų68.270%0.69536%0.358SS*.G310 helixtrans-58.7-37.2-176.4-26.935.1000113.9I51 E52P49-I51 PolarHBondContact O-N 3.18Å; P49-E52 WeakPolarHBondContact O-CB 3.47Å; P49-E52 PolarHBondContact O-N 3.1Å; P49-E52 VanDerWaalsContact O-N 3.09Å
50W95.6Very high96.8Very high16 Ų1670.6 Ų70.66%0.06137%0.367CS..G310 helixtrans-68.2-16.1-176.956.5-105.5000114.3V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.43Å; V27-W50 HydrophobicContact CG2-CH2 3.92Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.3Å; F32-W50 HydrophobicContact CB-CZ3 4.12Å; F32-W50 HydrophobicContact CD1-CH2 4.21Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CH2 3.47Å; F32-W50 VanDerWaalsContact CG-CH2 3.47Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.3Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.36Å; A48-W50 HydrophobicContact CB-CZ2 4.13Å; A48-W50 PolarHBondContact O-N 3.15Å; W50-Q53 WeakPolarHBondContact O-CG 3.41Å; W50-Y170 HydrophobicContact CH2-CG 4.27Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 AromaticContact CZ3-CG 3.84Å; W50-Y170 HydrophobicContact CZ3-CG 3.84Å; W50-N173 HydrophobicContact CE3-CB 4.24Å; W50-T177 VanDerWaalsContact CD1-OG1 3.31Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å
51I97.2Very high96.9Very high0 Ų067.5 Ų67.50%034%0.338CS..G310 helixtrans-86.4-19.1174.5-165.170.2000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.35Å; F32-I51 HydrophobicContact CD2-CD1 3.84Å; F32-I51 HydrophobicContact CD2-CG1 3.9Å; F32-I51 HydrophobicContact CE2-CD1 4.15Å; F32-I51 VanDerWaalsContact O-CG2 3.23Å; F32-I51 WeakPolarHBondContact O-CG2 3.42Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.28Å; A48-I51 PolarHBondContact O-N 3.44Å; P49-I51 PolarHBondContact O-N 3.18Å; I51-Q53 PolarHBondContact O-N 3.42Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.29Å; I51-E54 PolarHBondContact O-N 3.47Å; I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; I51-W59 HydrophobicContact CB-CH2 4.48Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 4.04Å; I51-W59 HydrophobicContact CG2-CZ2 4.45Å; I51-W59 WeakPolarHBondContact O-CZ2 3.45Å; I51-Y170 HydrophobicContact CD1-CD1 3.75Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å
52E95.5Very high97.1Very high125 Ų12566 Ų6658%0.58433%0.326SS*.THydrogen-bonded Turntrans-64.6-20.9-177.2-62.7-178.5-173.200113P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 3.94Å; P49-E52 WeakPolarHBondContact O-CB 3.47Å; P49-E52 PolarHBondContact O-N 3.1Å; P49-E52 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 2.74Å
53Q94.9Very high97.3Very high123 Ų12362.4 Ų62.458%0.57531%0.31SS*.THydrogen-bonded Turntrans-70.3-12.9174.872.8-171.938.600114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.41Å; I51-Q53 PolarHBondContact O-N 3.42Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 VanDerWaalsContact NE2-CB 3.31Å; Q53-N173 PolarHBondContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 3.39Å
54E97Very high97.3Very high10 Ų1062.6 Ų62.65%0.04731%0.311CS..SBendtrans-66.3137.1174.8-69.5-63.6159.900111.2I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.29Å; I51-E54 PolarHBondContact O-N 3.47Å; E52-E54 PolarHBondContact O-N 2.74Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 3.96Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.19Å; E54-Y58 HydrophobicContact CG-CG 4.07Å; E54-W59 HydrophobicContact CB-CZ2 4.41Å; E54-W59 PolarHBondContact O-NE1 3.45Å; E54-R169 IonicContact OE1-CZ 3.72Å; E54-R169 IonicContact OE1-NE 3.8Å; E54-R169 PolarHBondContact OE1-NE 3.37Å; E54-R169 IonicContact OE1-NH2 3.7Å; E54-R169 PolarHBondContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 2.74Å; E54-R169 IonicContact OE2-NE 3.45Å; E54-R169 IonicContact OE2-NH2 3.12Å; E54-R169 PolarHBondContact OE2-NH2 3.07Å; E54-N173 PolarHBondContact OE1-ND2 2.99Å
55G96.9Very high97.3Very high35 Ų3566.3 Ų66.336%0.36133%0.33SS..  trans-72.5169.4-175.800000114.3E57 Y58 W59G55-E57 VanDerWaalsContact C-N 3.25Å; G55-E57 PolarHBondContact O-N 3.22Å; G55-Y58 WeakPolarHBondContact O-CB 3.03Å; G55-Y58 PolarHBondContact O-N 2.81Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.28Å
56P97.3Very high97.3Very high99 Ų9963.6 Ų63.664%0.64332%0.318SS*.Hα-helixtrans-57.5-35.2-177.522.5-33.6000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 2.73Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 WeakPolarHBondContact O-CB 3.3Å; P56-D60 PolarHBondContact O-N 2.99Å
57E97.9Very high97.3Very high166 Ų16665.5 Ų65.578%0.77632%0.322SS*.Hα-helixtrans-60-36.4177.8-64.8-179.1178.800112.8G55 R61G55-E57 VanDerWaalsContact C-N 3.25Å; G55-E57 PolarHBondContact O-N 3.22Å; E57-R61 WeakPolarHBondContact O-CB 3.33Å; E57-R61 PolarHBondContact O-N 3.07Å
58Y97.7Very high97.3Very high10 Ų1063.2 Ų63.24%0.03933%0.326CS..Hα-helixtrans-63.3-50.7175.1170.4-94000110.3I51 E54 G55 P56 D60 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.27Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 3.96Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.19Å; E54-Y58 HydrophobicContact CG-CG 4.07Å; G55-Y58 WeakPolarHBondContact O-CB 3.03Å; G55-Y58 PolarHBondContact O-N 2.81Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.81Å; Y58-D60 PolarHBondContact O-N 2.83Å; Y58-R61 PolarHBondContact O-N 3.13Å; Y58-N62 WeakPolarHBondContact CD2-ND2 2.98Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.4Å; Y58-N62 WeakPolarHBondContact O-CB 3.03Å; Y58-N62 PolarHBondContact O-N 3.25Å; Y58-N62 PolarHBondContact O-ND2 3.16Å; Y58-W166 AromaticContact CD2-CH2 3.7Å; Y58-W166 HydrophobicContact CD2-CH2 3.7Å; Y58-W166 HydrophobicContact CD2-CZ2 4.49Å; Y58-W166 AromaticContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CE3 4.22Å; Y58-W166 HydrophobicContact CE2-CH2 4.09Å; Y58-W166 AromaticContact CE2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CZ3 3.77Å; Y58-Y170 HydrophobicContact CE2-CE1 4.38Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.22Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.28Å; Y58-Y170 PolarHBondContact OH-OH 2.78Å
59W98.3Very high97.4Very high39 Ų3964.9 Ų64.915%0.14833%0.333CS..Hα-helixtrans-64.6-41.5-178.2-63.6111.5000112.3V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CG-CE3 4.1Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.48Å; I51-W59 HydrophobicContact CG1-CH2 3.76Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 4.04Å; I51-W59 HydrophobicContact CG2-CZ2 4.45Å; I51-W59 WeakPolarHBondContact O-CZ2 3.45Å; E54-W59 HydrophobicContact CB-CZ2 4.41Å; E54-W59 PolarHBondContact O-NE1 3.45Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.28Å; P56-W59 PolarHBondContact O-N 2.73Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.41Å; W59-T63 PolarHBondContact O-N 3.49Å; W59-T63 PolarHBondContact O-OG1 3.24Å
60D98.3Very high97.5Very high80 Ų8060.6 Ų60.643%0.42831%0.305SS..Hα-helixtrans-67.2-41.1177.9-76.5-19.1000112.1P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.3Å; P56-D60 PolarHBondContact O-N 2.99Å; Y58-D60 PolarHBondContact O-N 2.83Å; D60-R64 WeakPolarHBondContact O-CB 3.25Å; D60-R64 WeakPolarHBondContact O-CG 3.18Å; D60-R64 PolarHBondContact O-N 3.13Å; D60-R64 PolarHBondContact O-NE 2.89Å
61R98Very high97.6Very high91 Ų9164.3 Ų64.334%0.34332%0.323SS..Hα-helixtrans-65.5-48.8176.5-174.5-171.967.4-168.7-1.9111E57 Y58 T63 R64 N65E57-R61 WeakPolarHBondContact O-CB 3.33Å; E57-R61 PolarHBondContact O-N 3.07Å; Y58-R61 PolarHBondContact O-N 3.13Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 2.69Å; R61-R64 PolarHBondContact O-N 2.89Å; R61-N65 VanDerWaalsContact O-CG 3.24Å; R61-N65 PolarHBondContact O-N 2.6Å; R61-N65 PolarHBondContact O-OD1 2.81Å
62N97.9Very high97.6Very high19 Ų1967.5 Ų67.510%0.10234%0.343CS..Hα-helixtrans-65.3-38.5-179.6-75.4-73.1000111.9M44 Y58 R64 N65 V66M44-N62 HydrophobicContact CB-CB 4.29Å; M44-N62 HydrophobicContact CE-CB 4.36Å; M44-N62 HydrophobicContact CG-CB 4.23Å; Y58-N62 WeakPolarHBondContact CD2-ND2 2.98Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.4Å; Y58-N62 WeakPolarHBondContact O-CB 3.03Å; Y58-N62 PolarHBondContact O-N 3.25Å; Y58-N62 PolarHBondContact O-ND2 3.16Å; N62-R64 PolarHBondContact O-N 3.18Å; N62-N65 PolarHBondContact O-N 3.49Å; N62-V66 WeakPolarHBondContact O-CG2 3.36Å; N62-V66 PolarHBondContact O-N 2.97Å
63T98.6Very high97.7Very high13 Ų1361.6 Ų61.68%0.0832%0.315CS..Hα-helixtrans-60.1-44.9173.1-620000111.6R43 M44 W59 R61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.46Å; R43-T63 HydrophobicContact CG-CG2 4.12Å; M44-T63 PolarHBondContact N-OG1 2.91Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.41Å; W59-T63 PolarHBondContact O-N 3.49Å; W59-T63 PolarHBondContact O-OG1 3.24Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 2.69Å; T63-V66 VanDerWaalsContact O-CG2 3.31Å; T63-V66 WeakPolarHBondContact O-CG2 3.2Å; T63-K67 HydrophobicContact CG2-CD 4.26Å; T63-K67 WeakPolarHBondContact O-CB 3.47Å; T63-K67 WeakPolarHBondContact O-CG 3.44Å; T63-K67 PolarHBondContact O-N 3.12Å
64R98.4Very high97.8Very high161 Ų16160.5 Ų60.561%0.60831%0.306SS*.Hα-helixtrans-61.7-43.7176.2-79.3179.9-76.9149.9-10.2111.9D60 R61 N62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.25Å; D60-R64 WeakPolarHBondContact O-CG 3.18Å; D60-R64 PolarHBondContact O-N 3.13Å; D60-R64 PolarHBondContact O-NE 2.89Å; R61-R64 PolarHBondContact O-N 2.89Å; N62-R64 PolarHBondContact O-N 3.18Å; R64-K67 PolarHBondContact O-N 3.39Å; R64-A68 WeakPolarHBondContact O-CB 3.19Å; R64-A68 PolarHBondContact O-N 3.33Å
65N97.8Very high97.8Very high87 Ų8764.2 Ų64.247%0.46533%0.329SS..Hα-helixtrans-61.9-47.8-179.7-68.7-5.2000111.9R61 N62 K67 A68 Q69R61-N65 VanDerWaalsContact O-CG 3.24Å; R61-N65 PolarHBondContact O-N 2.6Å; R61-N65 PolarHBondContact O-OD1 2.81Å; N62-N65 PolarHBondContact O-N 3.49Å; N65-K67 VanDerWaalsContact C-N 3.34Å; N65-K67 PolarHBondContact O-N 2.69Å; N65-A68 PolarHBondContact O-N 2.7Å; N65-Q69 PolarHBondContact O-N 2.87Å
66V98.2Very high97.8Very high1 Ų165.4 Ų65.41%0.00633%0.327CS..Hα-helixtrans-68.8-32178.9-63.90000112.9Y8 F21 A23 F35 M44 N62 T63 Q69 S70Y8-V66 HydrophobicContact CE1-CG1 4.44Å; F21-V66 HydrophobicContact CE1-CB 4.04Å; A23-V66 HydrophobicContact CB-CG1 4Å; F35-V66 HydrophobicContact CB-CG2 4.03Å; F35-V66 HydrophobicContact CD1-CB 4.49Å; F35-V66 HydrophobicContact CD1-CG2 4.08Å; F35-V66 HydrophobicContact CD2-CG2 3.45Å; F35-V66 VanDerWaalsContact CD2-CG2 3.45Å; F35-V66 HydrophobicContact CE1-CG2 4.44Å; F35-V66 HydrophobicContact CE2-CG2 3.85Å; F35-V66 HydrophobicContact CG-CB 4.33Å; F35-V66 HydrophobicContact CG-CG2 3.58Å; F35-V66 HydrophobicContact CZ-CG2 4.34Å; M44-V66 HydrophobicContact CE-CB 4.43Å; M44-V66 HydrophobicContact CE-CG1 3.36Å; M44-V66 HydrophobicContact CE-CG2 4.26Å; N62-V66 WeakPolarHBondContact O-CG2 3.36Å; N62-V66 PolarHBondContact O-N 2.97Å; T63-V66 VanDerWaalsContact O-CG2 3.31Å; T63-V66 WeakPolarHBondContact O-CG2 3.2Å; V66-Q69 PolarHBondContact O-N 2.99Å; V66-S70 PolarHBondContact O-N 2.82Å
67K98.3Very high97.9Very high82 Ų8261.1 Ų61.136%0.35730%0.299SS..Hα-helixtrans-66.1-43171.9-76-174179.1-173.80111.7F35 Q42 T63 R64 N65 Q69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.14Å; Q42-K67 WeakPolarHBondContact O-CE 3.45Å; Q42-K67 PolarHBondContact O-NZ 2.88Å; Q42-K67 VanDerWaalsContact O-NZ 3.08Å; T63-K67 HydrophobicContact CG2-CD 4.26Å; T63-K67 WeakPolarHBondContact O-CB 3.47Å; T63-K67 WeakPolarHBondContact O-CG 3.44Å; T63-K67 PolarHBondContact O-N 3.12Å; R64-K67 PolarHBondContact O-N 3.39Å; N65-K67 VanDerWaalsContact C-N 3.34Å; N65-K67 PolarHBondContact O-N 2.69Å; K67-Q69 VanDerWaalsContact C-N 3.34Å; K67-S70 PolarHBondContact O-N 3.02Å; K67-S70 PolarHBondContact O-OG 2.03Å; K67-Q71 PolarHBondContact O-N 3.02Å
68A98.2Very high97.8Very high59 Ų5955 Ų5549%0.48828%0.281SS..Hα-helixtrans-59.8-46.3174.400000111R64 N65 S70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.19Å; R64-A68 PolarHBondContact O-N 3.33Å; N65-A68 PolarHBondContact O-N 2.7Å; A68-S70 VanDerWaalsContact C-N 3.34Å; A68-S70 PolarHBondContact O-N 3.33Å; A68-Q71 PolarHBondContact O-N 3.45Å; A68-Q71 VanDerWaalsContact O-N 3.15Å; A68-T72 PolarHBondContact O-N 3Å; A68-T72 VanDerWaalsContact O-N 3.11Å; A68-T72 PolarHBondContact O-OG1 3.48Å
69Q98Very high97.7Very high39 Ų3957 Ų5718%0.18229%0.294CS..Hα-helixtrans-60.4-41.8175.8-172.464.851.400112.3Y8 F21 N65 V66 K67 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.64Å; Y8-Q69 HydrophobicContact CE2-CB 4.32Å; Y8-Q69 HydrophobicContact CE2-CG 3.82Å; F21-Q69 HydrophobicContact CE2-CB 4.47Å; F21-Q69 HydrophobicContact CE2-CG 4.01Å; F21-Q69 HydrophobicContact CZ-CB 4.2Å; F21-Q69 HydrophobicContact CZ-CG 4.04Å; N65-Q69 PolarHBondContact O-N 2.87Å; V66-Q69 PolarHBondContact O-N 2.99Å; K67-Q69 VanDerWaalsContact C-N 3.34Å; Q69-Q71 PolarHBondContact O-N 2.84Å; Q69-T72 WeakPolarHBondContact O-CB 3.21Å; Q69-T72 PolarHBondContact O-N 2.82Å; Q69-T72 VanDerWaalsContact O-N 3.08Å; Q69-D73 PolarHBondContact NE2-OD1 2.7Å; Q69-D73 PolarHBondContact O-N 3.07Å
70S97.6Very high97.7Very high17 Ų1755.7 Ų55.712%0.11929%0.29CS..Hα-helixtrans-58.9-32.7177.576.60000113.1V66 K67 A68 R74V66-S70 PolarHBondContact O-N 2.82Å; K67-S70 PolarHBondContact O-N 3.02Å; K67-S70 PolarHBondContact O-OG 2.03Å; A68-S70 VanDerWaalsContact C-N 3.34Å; A68-S70 PolarHBondContact O-N 3.33Å; S70-R74 PolarHBondContact O-N 3.09Å; S70-R74 VanDerWaalsContact O-N 3.12Å
71Q97.7Very high97.6Very high94 Ų9455.3 Ų55.344%0.43928%0.282SS..Hα-helixtrans-75-38.3175.7-64-55.8-56.900111.9K67 A68 Q69 R74 V75K67-Q71 PolarHBondContact O-N 3.02Å; A68-Q71 PolarHBondContact O-N 3.45Å; A68-Q71 VanDerWaalsContact O-N 3.15Å; Q69-Q71 PolarHBondContact O-N 2.84Å; Q71-R74 WeakPolarHBondContact O-CB 3.35Å; Q71-R74 PolarHBondContact O-N 2.87Å; Q71-V75 PolarHBondContact O-N 2.87Å
72T97.6Very high97.5Very high67 Ų6753 Ų5341%0.41129%0.287SS..Hα-helixtrans-59.3-51.9171.4-57.70000110.6A68 Q69 R74 V75 D76A68-T72 PolarHBondContact O-N 3Å; A68-T72 VanDerWaalsContact O-N 3.11Å; A68-T72 PolarHBondContact O-OG1 3.48Å; Q69-T72 WeakPolarHBondContact O-CB 3.21Å; Q69-T72 PolarHBondContact O-N 2.82Å; Q69-T72 VanDerWaalsContact O-N 3.08Å; T72-R74 PolarHBondContact O-N 2.68Å; T72-V75 PolarHBondContact O-N 2.87Å; T72-D76 PolarHBondContact O-N 2.85Å
73D97.3Very high97.5Very high1 Ų155.3 Ų55.31%0.00529%0.294CS..Hα-helixtrans-60-33.8179.8-74.315.3000112.2S10 F21 Q69 D76 L77S10-D73 WeakPolarHBondContact CB-OD2 3.44Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.31Å; F21-D73 VanDerWaalsContact CE2-OD2 3.26Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.32Å; Q69-D73 PolarHBondContact NE2-OD1 2.7Å; Q69-D73 PolarHBondContact O-N 3.07Å; D73-D76 PolarHBondContact O-N 2.85Å; D73-L77 WeakPolarHBondContact O-CB 3.19Å; D73-L77 VanDerWaalsContact O-CG 3.28Å; D73-L77 WeakPolarHBondContact O-CG 2.97Å; D73-L77 PolarHBondContact O-N 3Å
74R96.8Very high97.4Very high100 Ų10057.8 Ų57.838%0.37730%0.303SS..Hα-helixtrans-60.9-45.6173.8179.717980.8163.64.3111.9E18 P19 S70 Q71 T72E18-R74 IonicContact OE1-NH1 3.57Å; E18-R74 PolarHBondContact OE1-NH1 3.26Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.36Å; E18-R74 IonicContact OE2-NE 3.86Å; E18-R74 IonicContact OE2-NH1 3.43Å; E18-R74 PolarHBondContact OE2-NH1 2.84Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.12Å; S70-R74 PolarHBondContact O-N 3.09Å; S70-R74 VanDerWaalsContact O-N 3.12Å; Q71-R74 WeakPolarHBondContact O-CB 3.35Å; Q71-R74 PolarHBondContact O-N 2.87Å; T72-R74 PolarHBondContact O-N 2.68Å
75V97.3Very high97.4Very high88 Ų8857.4 Ų57.453%0.53331%0.313SS..Hα-helixtrans-68.7-40.4178.11760000110.4Q71 T72 L77 G78 T79Q71-V75 PolarHBondContact O-N 2.87Å; T72-V75 PolarHBondContact O-N 2.87Å; V75-L77 PolarHBondContact O-N 3.4Å; V75-G78 PolarHBondContact O-N 3.03Å; V75-T79 PolarHBondContact O-N 3.21Å; V75-T79 PolarHBondContact O-OG1 2.89Å
76D97.6Very high97.3Very high60 Ų6056 Ų5632%0.32130%0.303SS..Hα-helixtrans-66.1-36.6179.4-70.3-17.7000111.9T72 D73 G78 T79 L80 I94T72-D76 PolarHBondContact O-N 2.85Å; D73-D76 PolarHBondContact O-N 2.85Å; D76-G78 VanDerWaalsContact C-N 3.28Å; D76-G78 PolarHBondContact O-N 2.78Å; D76-T79 PolarHBondContact O-N 2.92Å; D76-T79 VanDerWaalsContact O-N 3.13Å; D76-L80 WeakPolarHBondContact O-CB 3.01Å; D76-L80 WeakPolarHBondContact O-CG 3.41Å; D76-L80 PolarHBondContact O-N 3.43Å; D76-I94 HydrophobicContact CB-CD1 3.66Å
77L97.6Very high97.1Very high10 Ų1059.7 Ų59.75%0.05233%0.329CS..Hα-helixtrans-57.2-41.9173.8-82.3165.5000111.7S10 P19 D73 V75 R81 H92 I94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.49Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.61Å; D73-L77 WeakPolarHBondContact O-CB 3.19Å; D73-L77 VanDerWaalsContact O-CG 3.28Å; D73-L77 WeakPolarHBondContact O-CG 2.97Å; D73-L77 PolarHBondContact O-N 3Å; V75-L77 PolarHBondContact O-N 3.4Å; L77-R81 VanDerWaalsContact O-CB 3.28Å; L77-R81 WeakPolarHBondContact O-CB 3.47Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-N 3.17Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; L77-I94 HydrophobicContact CB-CD1 4.37Å; L77-I94 HydrophobicContact CD2-CD1 3.97Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.76Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.4Å
78G95.8Very high96.7Very high38 Ų3862.4 Ų62.439%0.39234%0.343SS..Hα-helixtrans-69.2-40.3175.500000112.8V75 D76 G82V75-G78 PolarHBondContact O-N 3.03Å; D76-G78 VanDerWaalsContact C-N 3.28Å; D76-G78 PolarHBondContact O-N 2.78Å; G78-G82 PolarHBondContact O-N 2.86Å; G78-G82 VanDerWaalsContact O-N 3.14Å
79T97.2Very high96.4Very high51 Ų5163.8 Ų63.831%0.31335%0.354SS..Hα-helixtrans-64.4-49.2179.2-58.70000111.5V75 D76 G82 Y83V75-T79 PolarHBondContact O-N 3.21Å; V75-T79 PolarHBondContact O-OG1 2.89Å; D76-T79 PolarHBondContact O-N 2.92Å; D76-T79 VanDerWaalsContact O-N 3.13Å; T79-G82 PolarHBondContact O-N 2.84Å; T79-G82 VanDerWaalsContact O-N 3.16Å; T79-Y83 HydrophobicContact CG2-CD1 4.47Å; T79-Y83 HydrophobicContact CG2-CD2 4.48Å; T79-Y83 HydrophobicContact CG2-CE1 3.92Å; T79-Y83 HydrophobicContact CG2-CE2 3.93Å; T79-Y83 PolarHBondContact O-N 2.86Å
80L97.7Very high96.1Very high12 Ų1262.9 Ų62.96%0.06336%0.356CS..Hα-helixtrans-64.1-44.3179.4-67.7177.1000111.1D76 G82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.01Å; D76-L80 WeakPolarHBondContact O-CG 3.41Å; D76-L80 PolarHBondContact O-N 3.43Å; L80-G82 PolarHBondContact O-N 3.4Å; L80-Y83 HydrophobicContact CD2-CD2 4.27Å; L80-Y83 PolarHBondContact O-N 3.5Å; L80-Y84 HydrophobicContact CD2-CE2 4.43Å; L80-Y84 VanDerWaalsContact O-CD2 3.23Å; L80-Y84 WeakPolarHBondContact O-CD2 3.49Å; L80-Y84 PolarHBondContact O-N 3.23Å; L80-I94 HydrophobicContact CD1-CD1 3.6Å; L80-I94 HydrophobicContact CD1-CG1 3.72Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.46Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.46Å; L80-Y117 HydrophobicContact CD1-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CG 3.83Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; L80-Y122 HydrophobicContact CD2-CD2 4.38Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.6Å; L80-Y122 VanDerWaalsContact CD2-OH 3.25Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.04Å
81R96.6Very high96.1Very high72 Ų7265.5 Ų65.527%0.27237%0.374SS..Hα-helixtrans-52.5-41.8173.7-173.2-173.869.516812111.5L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.28Å; L77-R81 WeakPolarHBondContact O-CB 3.47Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-N 3.17Å; R81-N85 PolarHBondContact O-N 3.06Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 3.03Å; R81-E88 IonicContact CZ-OE1 2.73Å; R81-E88 IonicContact NH1-OE1 3.44Å; R81-E88 PolarHBondContact NH1-OE1 2.89Å; R81-E88 IonicContact NH2-OE1 3.73Å; R81-E88 PolarHBondContact NH2-OE1 2.95Å
82G96.4Very high96.1Very high42 Ų4261.8 Ų61.843%0.43336%0.357SS..Hα-helixtrans-65.5-47.1175.100000113.3G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.86Å; G78-G82 VanDerWaalsContact O-N 3.14Å; T79-G82 PolarHBondContact O-N 2.84Å; T79-G82 VanDerWaalsContact O-N 3.16Å; L80-G82 PolarHBondContact O-N 3.4Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.03Å; G82-N85 PolarHBondContact O-N 3.45Å; G82-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-OD1 2.9Å
83Y97.2Very high96.2Very high67 Ų6760.3 Ų60.326%0.26335%0.348SS..Hα-helixtrans-59.2-36.6178-70.2-7.9000113T79 L80 A138 T141 K145T79-Y83 HydrophobicContact CG2-CD1 4.47Å; T79-Y83 HydrophobicContact CG2-CD2 4.48Å; T79-Y83 HydrophobicContact CG2-CE1 3.92Å; T79-Y83 HydrophobicContact CG2-CE2 3.93Å; T79-Y83 PolarHBondContact O-N 2.86Å; L80-Y83 HydrophobicContact CD2-CD2 4.27Å; L80-Y83 PolarHBondContact O-N 3.5Å; Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y83-T141 HydrophobicContact CE1-CG2 4.29Å; Y83-T141 HydrophobicContact CE2-CG2 4.12Å; Y83-K145 PolarHBondContact OH-NZ 3.25Å
84Y97.4Very high96.2Very high66 Ų6660.6 Ų60.626%0.25935%0.349SS..THydrogen-bonded Turntrans-913.7179.4-69.8-74.9000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.43Å; L80-Y84 VanDerWaalsContact O-CD2 3.23Å; L80-Y84 WeakPolarHBondContact O-CD2 3.49Å; L80-Y84 PolarHBondContact O-N 3.23Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.03Å; Y84-Q86 PolarHBondContact O-N 3.3Å; Y84-Y117 AromaticContact CD2-CD1 3.77Å; Y84-Y117 HydrophobicContact CD2-CD1 3.77Å; Y84-Y117 AromaticContact CD2-CE1 3.55Å; Y84-Y117 HydrophobicContact CD2-CE1 3.55Å; Y84-Y117 AromaticContact CE2-CD1 3.56Å; Y84-Y117 HydrophobicContact CE2-CD1 3.56Å; Y84-Y117 AromaticContact CE2-CE1 3.86Å; Y84-Y117 HydrophobicContact CE2-CE1 3.86Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 HydrophobicContact CE2-CE2 4.02Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.39Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.21Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.76Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 2.81Å; Y84-A138 HydrophobicContact CD1-CB 4.27Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.69Å; Y84-A138 HydrophobicContact CE2-CB 3.82Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å
85N96.5Very high96.3Very high152 Ų15259.7 Ų59.781%0.81335%0.349SS*.THydrogen-bonded Turntrans51.339.8-177.1-59.9-55.2000113.3R81 G82R81-N85 PolarHBondContact O-N 3.06Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 3.45Å; G82-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-OD1 2.9Å
86Q96.4Very high96.4Very high57 Ų5756 Ų5627%0.26633%0.327SS..  trans-86.9151.2-176.7-70.7167-34.700111.9R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.39Å; R81-Q86 PolarHBondContact O-N 3.03Å; Y84-Q86 PolarHBondContact O-N 3.3Å; Q86-H92 PolarHBondContact NE2-CE1 2.83Å; Q86-H92 PolarHBondContact OE1-CE1 3.42Å; Q86-H92 PolarHBondContact OE1-ND1 2.94Å; Q86-Y117 PolarHBondContact OE1-OH 2.76Å; Q86-D118 PolarHBondContact NE2-OD2 3.15Å
87S94.6Very high96.4Very high79 Ų7954.5 Ų54.555%0.55232%0.318SS*.  trans-70.8153.3-178.672.20000112.9A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.39Å; S87-G90 PolarHBondContact O-N 2.99Å
88E90.3Very high96.5Very high139 Ų13954.9 Ų54.965%0.6532%0.319SS*.THydrogen-bonded Turntrans-68.9-22.1177.8-52.6-152.112200114.7P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.35Å; R81-E88 IonicContact CZ-OE1 2.73Å; R81-E88 IonicContact NH1-OE1 3.44Å; R81-E88 PolarHBondContact NH1-OE1 2.89Å; R81-E88 IonicContact NH2-OE1 3.73Å; R81-E88 PolarHBondContact NH2-OE1 2.95Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.49Å
89A91.2Very high96.6Very high88 Ų8853 Ų5373%0.72730%0.3SS*.THydrogen-bonded Turntrans-76.8-13.5179.800000113.1S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.39Å
90G92.6Very high96.7Very high21 Ų2150.6 Ų50.622%0.21629%0.285CS..  trans-76.6134.2-179.800000112.5P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.47Å; S87-G90 PolarHBondContact O-N 2.99Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.49Å; G90-H92 PolarHBondContact O-CD2 3.17Å
91S96.8Very high96.8Very high72 Ų7251 Ų5150%0.50329%0.287SS..  trans-84.8133.9166.1-179.10000108.8S12S12-S91 PolarHBondContact O-OG 3.3Å
92H98.1Very high96.8Very high15 Ų1547.6 Ų47.67%0.06927%0.274CS..  trans-130.9150.5-174.1-63.9-71.2000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.43Å; S12-H92 PolarHBondContact N-O 3.08Å; S12-H92 PolarHBondContact OG-N 3.05Å; S12-H92 PolarHBondContact OG-O 3.2Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; Q86-H92 PolarHBondContact NE2-CE1 2.83Å; Q86-H92 PolarHBondContact OE1-CE1 3.42Å; Q86-H92 PolarHBondContact OE1-ND1 2.94Å; G90-H92 PolarHBondContact O-CD2 3.17Å; H92-Y117 HydrophobicContact CB-CE2 3.86Å; H92-Y117 WeakPolarHBondContact CB-OH 3.24Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 2.67Å; H92-D118 WeakPolarHBondContact CA-OD1 3.27Å; H92-D118 IonicContact CE1-OD2 3.32Å; H92-D118 IonicContact CG-OD1 3.48Å; H92-D118 IonicContact CG-OD2 3.26Å; H92-D118 IonicContact ND1-OD1 2.78Å; H92-D118 IonicContact ND1-OD2 2.79Å; H92-D118 PolarHBondContact ND1-OD2 2.91Å
93T98.6Very high96.9Very high36 Ų3646.3 Ų46.322%0.22126%0.261CS..EExtended strand (participates in β ladder)trans-125.4127.7-176.6-54.70000111T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.88Å; S10-T93 CarbonylContact O-C 3.55Å; S10-T93 VanDerWaalsContact O-CA 3.31Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; V11-T93 HydrophobicContact CG2-CG2 4.06Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.12Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.36Å; T93-D118 PolarHBondContact N-OD1 3.16Å; T93-D118 PolarHBondContact O-N 2.81Å
94I98.6Very high96.7Very high8 Ų848.9 Ų48.94%0.04129%0.289CS..EExtended strand (participates in β ladder)trans-101.5135163.5-65.4174.9000107.8T9 S10 D76 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.03Å; S10-I94 PolarHBondContact N-O 3.07Å; S10-I94 PolarHBondContact O-N 3.2Å; D76-I94 HydrophobicContact CB-CD1 3.66Å; L77-I94 HydrophobicContact CB-CD1 4.37Å; L77-I94 HydrophobicContact CD2-CD1 3.97Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.76Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L80-I94 HydrophobicContact CD1-CD1 3.6Å; L80-I94 HydrophobicContact CD1-CG1 3.72Å; I94-A116 WeakPolarHBondContact CA-O 3.19Å; I94-Y117 HydrophobicContact CG1-CD2 3.82Å; I94-Y117 HydrophobicContact CG1-CE2 4.19Å
95Q98.8Very high96.6Very high81 Ų8149.6 Ų49.638%0.37930%0.297SS..EExtended strand (participates in β ladder)trans-125.6137.2170.5-56.8-178.9-8600109.4Y8 T9 T93 D115 A116Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.31Å; Y8-Q95 WeakPolarHBondContact O-CA 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; Q95-D115 CarbonylContact O-C 3.57Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.27Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.89Å; Q95-A116 PolarHBondContact O-N 2.83Å
96M98.5Very high96.4Very high11 Ų1143.2 Ų43.25%0.05427%0.267CS..EExtended strand (participates in β ladder)trans-124.1133.5175.1176.8-179.1-50.900109F7 Y8 Y98 R113 Q114 D115 W155F7-M96 CarbonylContact C-O 3.56Å; F7-M96 VanDerWaalsContact CA-O 3.32Å; F7-M96 WeakPolarHBondContact CA-O 3.17Å; Y8-M96 HydrophobicContact CD2-SD 4.24Å; Y8-M96 PolarHBondContact N-O 3.17Å; Y8-M96 PolarHBondContact O-N 3.03Å; M96-Y98 HydrophobicContact CG-CD1 4.18Å; M96-Y98 HydrophobicContact SD-CD1 3.93Å; M96-Y98 HydrophobicContact SD-CE1 4.39Å; M96-R113 VanDerWaalsContact CE-CZ 3.47Å; M96-Q114 CarbonylContact C-O 3.46Å; M96-Q114 WeakPolarHBondContact CA-O 3.31Å; M96-D115 VanDerWaalsContact CB-OD1 3.31Å; M96-D115 WeakPolarHBondContact CB-OD1 3.38Å; M96-D115 WeakPolarHBondContact CG-OD1 3.34Å; M96-W155 HydrophobicContact SD-CH2 4.48Å
97M98.6Very high96.5Very high27 Ų2748.5 Ų48.513%0.13329%0.285CS..EExtended strand (participates in β ladder)trans-120.6132.7166.2-175-81.2-69.500109.5Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.36Å; F7-M97 HydrophobicContact CD1-CB 3.86Å; F7-M97 HydrophobicContact CD1-CG 3.6Å; F7-M97 HydrophobicContact CE1-CB 3.98Å; F7-M97 HydrophobicContact CE1-CG 3.29Å; F7-M97 HydrophobicContact CG-CG 4.38Å; F7-M97 HydrophobicContact CZ-CG 3.84Å; M97-Y112 HydrophobicContact CE-CD1 4.45Å; M97-Y112 HydrophobicContact CE-CG 4.4Å; M97-R113 CarbonylContact O-C 3.6Å; M97-R113 WeakPolarHBondContact O-CA 3.5Å; M97-Q114 HydrophobicContact CE-CB 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.23Å; M97-Q114 VanDerWaalsContact CE-OE1 3.25Å; M97-Q114 PolarHBondContact N-O 3.41Å; M97-Q114 PolarHBondContact O-N 3.14Å
98Y98.8Very high96.7Very high18 Ų1848 Ų487%0.07127%0.273CS..EExtended strand (participates in β ladder)trans-146.5157.4169.970.2-90000111.1R5 Y6 Y8 M96 Y112 W155 Y158R5-Y98 WeakPolarHBondContact CA-O 3.4Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.24Å; Y6-Y98 AromaticContact CD2-CE2 3.48Å; Y6-Y98 HydrophobicContact CD2-CE2 3.48Å; Y6-Y98 VanDerWaalsContact CD2-CE2 3.48Å; Y6-Y98 AromaticContact CD2-CZ 3.73Å; Y6-Y98 HydrophobicContact CE2-CE2 4.25Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 AromaticContact CG-CE2 3.97Å; Y6-Y98 HydrophobicContact CG-CE2 3.97Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 3.15Å; Y6-Y98 PolarHBondContact O-N 2.84Å; Y8-Y98 HydrophobicContact CD2-CE1 4.11Å; Y8-Y98 HydrophobicContact CE1-CE1 4.26Å; Y8-Y98 AromaticContact CE2-CE1 3.58Å; Y8-Y98 HydrophobicContact CE2-CE1 3.58Å; Y8-Y98 AromaticContact CZ-CE1 3.69Å; Y8-Y98 AromaticContact CZ-CZ 4Å; Y8-Y98 PolarHBondContact OH-OH 3.25Å; M96-Y98 HydrophobicContact CG-CD1 4.18Å; M96-Y98 HydrophobicContact SD-CD1 3.93Å; M96-Y98 HydrophobicContact SD-CE1 4.39Å; Y98-Y112 WeakPolarHBondContact CA-O 3.46Å; Y98-Y112 WeakPolarHBondContact CB-O 3.31Å; Y98-W155 HydrophobicContact CD1-CH2 4.29Å; Y98-W155 HydrophobicContact CD1-CZ3 4.44Å; Y98-W155 AromaticContact CD2-CZ3 3.93Å; Y98-W155 HydrophobicContact CD2-CZ3 3.93Å; Y98-W155 HydrophobicContact CG-CH2 4.19Å; Y98-W155 AromaticContact CG-CZ3 3.89Å; Y98-W155 HydrophobicContact CG-CZ3 3.89Å; Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å
99G98.7Very high97Very high0 Ų046.6 Ų46.60%027%0.269CS..EExtended strand (participates in β ladder)trans168.6176.2-175.100000113.6M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.46Å; G99-G111 CarbonylContact O-C 3.6Å; G99-G111 WeakPolarHBondContact O-CA 3.17Å; G99-Y112 PolarHBondContact N-O 2.89Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 3.13Å; G99-L159 WeakPolarHBondContact O-CD2 3.24Å
100C98.8Very high97.4Very high0 Ų046 Ų460%025%0.248CC..EExtended strand (participates in β ladder)trans-136.9152.6176.559.20000111.3S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 3.21Å; M4-C100 PolarHBondContact O-N 2.84Å; C100-F108 HydrophobicContact CB-CE2 4.31Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.44Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 2.8Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 CovalentContact SG-SG 2.03Å; C100-C163 PolarHBondContact SG-SG 3.45Å
101D98.6Very high97.6Very high20 Ų2045.2 Ų45.211%0.10724%0.24CC..EExtended strand (participates in β ladder)trans-108.6145.8170.3-59.8-26.4000109.5H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.42Å; R5-D101 IonicContact CZ-OD1 3.37Å; R5-D101 IonicContact NH1-OD1 3.54Å; R5-D101 IonicContact NH2-OD1 3.61Å; R5-D101 PolarHBondContact NH2-OD1 2.87Å; R5-D101 IonicContact NH2-OD2 3.09Å; D101-L109 HydrophobicContact CB-CB 4.23Å; D101-L109 HydrophobicContact CB-CD2 4.36Å; D101-L109 WeakPolarHBondContact O-CB 3.2Å; D101-L109 PolarHBondContact O-N 2.83Å; D101-R110 HydrophobicContact CB-CB 4.3Å; D101-R110 PolarHBondContact N-O 2.8Å; D101-R110 PolarHBondContact O-N 2.91Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.3Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.89Å
102V98.4Very high97.7Very high1 Ų143.8 Ų43.81%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-121.9144.4170.8-63.20000111.5S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.26Å; S1-V102 WeakPolarHBondContact CA-O 2.97Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å; H2-V102 HydrophobicContact CB-CG2 3.96Å; H2-V102 PolarHBondContact N-O 3.18Å; H2-V102 PolarHBondContact O-N 3.2Å; V102-R107 CarbonylContact C-O 3.49Å; V102-R107 WeakPolarHBondContact CA-O 3.12Å; V102-R107 WeakPolarHBondContact CB-O 3.41Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.9Å; V102-V164 HydrophobicContact CG1-CG2 4.12Å; V102-L167 HydrophobicContact CB-CD2 4.39Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.7Å; V102-L167 HydrophobicContact CG2-CG 4.21Å
103G97.4Very high97.7Very high15 Ų1543.4 Ų43.416%0.15522%0.222CC..  trans-64.4173.4172.100000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 3.36Å; G103-G106 WeakPolarHBondContact O-CA 3.35Å; G103-G106 PolarHBondContact O-N 3.2Å; G103-R107 PolarHBondContact N-O 2.82Å
104S93.6Very high97.7Very high120 Ų12045.8 Ų45.884%0.83923%0.23SC*.THydrogen-bonded Turntrans-63-23.3173.4500000113.3G106S104-G106 PolarHBondContact O-N 3.39Å
105D93.8Very high97.7Very high82 Ų8246.3 Ų46.344%0.43923%0.234SC..THydrogen-bonded Turntrans-83.65.6172.161.34.1000113.1G103 R107G103-D105 PolarHBondContact O-N 3.36Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 WeakPolarHBondContact OD1-CB 3.22Å; D105-R107 PolarHBondContact OD1-N 2.9Å; D105-R107 IonicContact OD1-NE 3.42Å; D105-R107 IonicContact OD2-CZ 3.54Å; D105-R107 IonicContact OD2-NE 2.63Å; D105-R107 PolarHBondContact OD2-NE 3.47Å; D105-R107 IonicContact OD2-NH2 3.45Å; D105-R107 PolarHBondContact OD2-NH2 3.08Å
106G93.8Very high97.7Very high18 Ų1843.2 Ų43.219%0.18622%0.222CC..SBendtrans71.72.5-178.800000114.4G103 S104 R168G103-G106 WeakPolarHBondContact O-CA 3.35Å; G103-G106 PolarHBondContact O-N 3.2Å; S104-G106 PolarHBondContact O-N 3.39Å; G106-R168 PolarHBondContact O-NE 2.82Å; G106-R168 PolarHBondContact O-NH2 2.84Å
107R97.3Very high97.7Very high168 Ų16843.2 Ų43.263%0.63422%0.221SC*.  trans-76.5151.1179-71.1-172.5-78.2177.7-6.7111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.49Å; V102-R107 WeakPolarHBondContact CA-O 3.12Å; V102-R107 WeakPolarHBondContact CB-O 3.41Å; G103-R107 PolarHBondContact N-O 2.82Å; D105-R107 PolarHBondContact O-N 3.41Å; D105-R107 WeakPolarHBondContact OD1-CB 3.22Å; D105-R107 PolarHBondContact OD1-N 2.9Å; D105-R107 IonicContact OD1-NE 3.42Å; D105-R107 IonicContact OD2-CZ 3.54Å; D105-R107 IonicContact OD2-NE 2.63Å; D105-R107 PolarHBondContact OD2-NE 3.47Å; D105-R107 IonicContact OD2-NH2 3.45Å; D105-R107 PolarHBondContact OD2-NH2 3.08Å; R107-L109 PolarHBondContact O-N 2.63Å
108F98.5Very high97.7Very high68 Ų6844.8 Ų44.830%0.29823%0.23SC..EExtended strand (participates in β ladder)trans-52.3129.4174.9176.9-100.7000110.4C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CE2 4.31Å; F108-R110 WeakPolarHBondContact CE2-O 3.48Å; F108-G111 VanDerWaalsContact CZ-N 3.33Å; F108-L129 HydrophobicContact CE1-CD1 4.33Å; F108-L129 HydrophobicContact CZ-CD1 3.79Å; F108-L159 WeakPolarHBondContact CD2-O 3.49Å; F108-L159 WeakPolarHBondContact CE2-O 3.48Å; F108-E160 HydrophobicContact CD1-CG 4.25Å; F108-E160 HydrophobicContact CD2-CG 4.5Å; F108-E160 HydrophobicContact CE1-CG 4.05Å; F108-E160 HydrophobicContact CE2-CG 4.31Å; F108-E160 HydrophobicContact CG-CG 4.47Å; F108-E160 HydrophobicContact CZ-CG 4.09Å; F108-V164 HydrophobicContact CB-CG2 3.98Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.34Å
109L98.1Very high97.7Very high109 Ų10946.8 Ų46.857%0.57126%0.256SS*.EExtended strand (participates in β ladder)trans-112.1-47.6177.5-179.162.8000111.1D101 R107D101-L109 HydrophobicContact CB-CB 4.23Å; D101-L109 HydrophobicContact CB-CD2 4.36Å; D101-L109 WeakPolarHBondContact O-CB 3.2Å; D101-L109 PolarHBondContact O-N 2.83Å; R107-L109 PolarHBondContact O-N 2.63Å
110R98.2Very high97.6Very high76 Ų7654.5 Ų54.529%0.28729%0.29SS..EExtended strand (participates in β ladder)trans-159.2149.2-174.1-173.2165.6175.9111.7-2.7112C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.44Å; D101-R110 HydrophobicContact CB-CB 4.3Å; D101-R110 PolarHBondContact N-O 2.8Å; D101-R110 PolarHBondContact O-N 2.91Å; F108-R110 WeakPolarHBondContact CE2-O 3.48Å; R110-Y112 HydrophobicContact CB-CE2 4.3Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.39Å; R110-Y112 HydrophobicContact CG-CE1 4.21Å; R110-Y112 HydrophobicContact CG-CE2 3.93Å; R110-Y112 VanDerWaalsContact NE-CE1 3.31Å; R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 3.74Å; R110-E127 IonicContact CZ-OE2 3.13Å; R110-E127 IonicContact NH1-OE1 2.87Å; R110-E127 PolarHBondContact NH1-OE1 3.44Å; R110-E127 IonicContact NH1-OE2 2.93Å; R110-E127 PolarHBondContact NH1-OE2 3.28Å; R110-E127 IonicContact NH2-OE1 3.71Å; R110-E127 PolarHBondContact NH2-OE1 2.94Å
111G98.5Very high97.6Very high5 Ų560.9 Ų60.95%0.05232%0.324CS..EExtended strand (participates in β ladder)trans-120.7152.5173.600000111.4G99 F108G99-G111 CarbonylContact O-C 3.6Å; G99-G111 WeakPolarHBondContact O-CA 3.17Å; F108-G111 VanDerWaalsContact CZ-N 3.33Å
112Y98.5Very high97.6Very high42 Ų4260.4 Ų60.417%0.16532%0.321CS..EExtended strand (participates in β ladder)trans-134.8141.3-179.3-54-93.3000110.5M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.45Å; M97-Y112 HydrophobicContact CE-CG 4.4Å; Y98-Y112 WeakPolarHBondContact CA-O 3.46Å; Y98-Y112 WeakPolarHBondContact CB-O 3.31Å; G99-Y112 PolarHBondContact N-O 2.89Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 3.13Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.3Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.89Å; R110-Y112 HydrophobicContact CB-CE2 4.3Å; R110-Y112 VanDerWaalsContact CD-OH 3.25Å; R110-Y112 WeakPolarHBondContact CD-OH 3.39Å; R110-Y112 HydrophobicContact CG-CE1 4.21Å; R110-Y112 HydrophobicContact CG-CE2 3.93Å; R110-Y112 VanDerWaalsContact NE-CE1 3.31Å
113R98.4Very high97.6Very high6 Ų660.5 Ų60.52%0.02332%0.321CS..EExtended strand (participates in β ladder)trans-155.1111.1168.3176.164.6-17475.59.3108.3M96 M97 D115 A124 L125 W132 W155M96-R113 VanDerWaalsContact CE-CZ 3.47Å; M97-R113 CarbonylContact O-C 3.6Å; M97-R113 WeakPolarHBondContact O-CA 3.5Å; R113-D115 IonicContact CZ-OD1 2.71Å; R113-D115 VanDerWaalsContact CZ-OD1 3.23Å; R113-D115 IonicContact CZ-OD2 2.91Å; R113-D115 IonicContact NH1-OD1 3.35Å; R113-D115 PolarHBondContact NH1-OD1 3.22Å; R113-D115 IonicContact NH1-OD2 3.53Å; R113-D115 PolarHBondContact NH1-OD2 2.82Å; R113-D115 VanDerWaalsContact NH1-OD2 3.13Å; R113-D115 VanDerWaalsContact NH2-CG 3.28Å; R113-D115 IonicContact NH2-OD1 3.15Å; R113-D115 PolarHBondContact NH2-OD1 2.85Å; R113-D115 VanDerWaalsContact NH2-OD1 3.08Å; R113-D115 IonicContact NH2-OD2 3.9Å; R113-D115 PolarHBondContact NH2-OD2 3.42Å; R113-A124 WeakPolarHBondContact O-CA 3.34Å; R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.11Å; R113-L125 PolarHBondContact O-N 3.27Å; R113-W132 HydrophobicContact CG-CH2 3.91Å; R113-W132 HydrophobicContact CG-CZ3 4.01Å; R113-W155 HydrophobicContact CB-CD2 4.47Å; R113-W155 HydrophobicContact CG-CD2 3.92Å; R113-W155 HydrophobicContact CG-CE3 4.31Å; R113-W155 HydrophobicContact CG-CG 4.23Å; R113-W155 HydrophobicContact CG-CZ2 4.39Å
114Q98.6Very high97.7Very high86 Ų8661.1 Ų61.140%0.40233%0.325SS..EExtended strand (participates in β ladder)trans-136.9136.9-173.9-62.6176.1-8.900109.6M96 M97 A124M96-Q114 CarbonylContact C-O 3.46Å; M96-Q114 WeakPolarHBondContact CA-O 3.31Å; M97-Q114 HydrophobicContact CE-CB 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.23Å; M97-Q114 VanDerWaalsContact CE-OE1 3.25Å; M97-Q114 PolarHBondContact N-O 3.41Å; M97-Q114 PolarHBondContact O-N 3.14Å; Q114-A124 HydrophobicContact CG-CB 3.96Å
115D98.6Very high98Very high20 Ų2056 Ų5611%0.10729%0.288CS..EExtended strand (participates in β ladder)trans-118.2143.9169.7-67.7-33.1000110.9Q95 M96 R113 Y122 I123 W146Q95-D115 CarbonylContact O-C 3.57Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.27Å; M96-D115 VanDerWaalsContact CB-OD1 3.31Å; M96-D115 WeakPolarHBondContact CB-OD1 3.38Å; M96-D115 WeakPolarHBondContact CG-OD1 3.34Å; R113-D115 IonicContact CZ-OD1 2.71Å; R113-D115 VanDerWaalsContact CZ-OD1 3.23Å; R113-D115 IonicContact CZ-OD2 2.91Å; R113-D115 IonicContact NH1-OD1 3.35Å; R113-D115 PolarHBondContact NH1-OD1 3.22Å; R113-D115 IonicContact NH1-OD2 3.53Å; R113-D115 PolarHBondContact NH1-OD2 2.82Å; R113-D115 VanDerWaalsContact NH1-OD2 3.13Å; R113-D115 VanDerWaalsContact NH2-CG 3.28Å; R113-D115 IonicContact NH2-OD1 3.15Å; R113-D115 PolarHBondContact NH2-OD1 2.85Å; R113-D115 VanDerWaalsContact NH2-OD1 3.08Å; R113-D115 IonicContact NH2-OD2 3.9Å; R113-D115 PolarHBondContact NH2-OD2 3.42Å; D115-Y122 HydrophobicContact CB-CD1 4.44Å; D115-Y122 WeakPolarHBondContact O-CB 3.38Å; D115-Y122 PolarHBondContact O-N 3.3Å; D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.46Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.33Å
116A98.8Very high98.2Very high16 Ų1656.2 Ų56.213%0.13229%0.285CS..EExtended strand (participates in β ladder)trans-126.2149.1170.800000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.19Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.89Å; Q95-A116 PolarHBondContact O-N 2.83Å; A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.12Å
117Y98.7Very high98.4Very high10 Ų1061.9 Ų61.94%0.03931%0.307CS..EExtended strand (participates in β ladder)trans-127.9127.6175.6-174.1-120.9000110L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.4Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 4.03Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.46Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.46Å; L80-Y117 HydrophobicContact CD1-CE2 3.83Å; L80-Y117 HydrophobicContact CD1-CG 3.83Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.77Å; Y84-Y117 HydrophobicContact CD2-CD1 3.77Å; Y84-Y117 AromaticContact CD2-CE1 3.55Å; Y84-Y117 HydrophobicContact CD2-CE1 3.55Å; Y84-Y117 AromaticContact CE2-CD1 3.56Å; Y84-Y117 HydrophobicContact CE2-CD1 3.56Å; Y84-Y117 AromaticContact CE2-CE1 3.86Å; Y84-Y117 HydrophobicContact CE2-CE1 3.86Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Q86-Y117 PolarHBondContact OE1-OH 2.76Å; H92-Y117 HydrophobicContact CB-CE2 3.86Å; H92-Y117 WeakPolarHBondContact CB-OH 3.24Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.98Å; H92-Y117 PolarHBondContact ND1-OH 2.67Å; T93-Y117 CarbonylContact O-C 3.55Å; T93-Y117 WeakPolarHBondContact O-CA 3.12Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.36Å; I94-Y117 HydrophobicContact CG1-CD2 3.82Å; I94-Y117 HydrophobicContact CG1-CE2 4.19Å; Y117-G119 PolarHBondContact O-N 2.73Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 3.41Å; Y117-K120 PolarHBondContact O-N 3.23Å
118D98.2Very high98.4Very high60 Ų6057.6 Ų57.632%0.32130%0.296SS..THydrogen-bonded Turntrans49.839.4-175.6-67.1-20000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.15Å; H92-D118 WeakPolarHBondContact CA-OD1 3.27Å; H92-D118 IonicContact CE1-OD2 3.32Å; H92-D118 IonicContact CG-OD1 3.48Å; H92-D118 IonicContact CG-OD2 3.26Å; H92-D118 IonicContact ND1-OD1 2.78Å; H92-D118 IonicContact ND1-OD2 2.79Å; H92-D118 PolarHBondContact ND1-OD2 2.91Å; T93-D118 PolarHBondContact N-OD1 3.16Å; T93-D118 PolarHBondContact O-N 2.81Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.12Å
119G97.3Very high98.4Very high60 Ų6054.6 Ų54.662%0.61928%0.283SS*.THydrogen-bonded Turntrans76.9817800000115.2Y117Y117-G119 PolarHBondContact O-N 2.73Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.4Very high98.4Very high163 Ų16357.3 Ų57.371%0.70929%0.286SS*.EExtended strand (participates in β ladder)trans-112.8145.9175.8-63.1178.2-177.71760110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.12Å; Y117-K120 PolarHBondContact N-O 3.41Å; Y117-K120 PolarHBondContact O-N 3.23Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 3.12Å; K120-Y122 PolarHBondContact O-N 3.27Å
121D98.6Very high98.3Very high134 Ų13454.9 Ų54.972%0.71728%0.281SS*.EExtended strand (participates in β ladder)trans-53136.2173.2-66.4-15.7000110.5A135D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å
122Y98.8Very high98.3Very high9 Ų954.8 Ų54.84%0.03528%0.279CS..EExtended strand (participates in β ladder)trans-115.5-64.9178.2-177.9-108.6000110.6L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.38Å; L80-Y122 HydrophobicContact CD2-CE1 3.84Å; L80-Y122 HydrophobicContact CD2-CE2 3.6Å; L80-Y122 VanDerWaalsContact CD2-OH 3.25Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.04Å; Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 HydrophobicContact CE2-CE2 4.02Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.39Å; D115-Y122 HydrophobicContact CB-CD1 4.44Å; D115-Y122 WeakPolarHBondContact O-CB 3.38Å; D115-Y122 PolarHBondContact O-N 3.3Å; K120-Y122 PolarHBondContact O-N 3.27Å; Y122-A135 WeakPolarHBondContact O-CB 3.26Å; Y122-A135 PolarHBondContact O-N 3.32Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.61Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.37Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.22Å; Y122-A139 WeakPolarHBondContact O-CB 3.31Å; Y122-T142 HydrophobicContact CE1-CG2 4.18Å; Y122-T142 PolarHBondContact OH-OG1 3.47Å
123I98.8Very high98.3Very high4 Ų456.3 Ų56.32%0.02129%0.293CS..EExtended strand (participates in β ladder)trans-146.6141.6178.6-162.3175000111D115 W132 T133 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.46Å; I123-W132 HydrophobicContact CD1-CB 4.11Å; I123-W132 HydrophobicContact CD1-CD2 4.35Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CD1-CG 4.34Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 CarbonylContact C-O 3.57Å; I123-T133 WeakPolarHBondContact CA-O 3.49Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; I123-K143 HydrophobicContact CD1-CB 3.84Å; I123-W146 HydrophobicContact CD1-CE3 4.12Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.16Å; I123-W146 HydrophobicContact CG2-CZ3 3.9Å
124A98.8Very high98.3Very high28 Ų2856.8 Ų56.823%0.23130%0.298CS..EExtended strand (participates in β ladder)trans-136.4136.8-179.400000111.9R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.34Å; Q114-A124 HydrophobicContact CG-CB 3.96Å; A124-W132 CarbonylContact O-C 3.45Å; A124-W132 WeakPolarHBondContact O-CA 3.28Å; A124-T133 PolarHBondContact N-O 2.96Å; A124-T133 PolarHBondContact O-N 3.34Å
125L98.8Very high98.3Very high13 Ų1355.5 Ų55.57%0.06830%0.302CS..EExtended strand (participates in β ladder)trans-71.2130.4169.7-173.263.6000108.6R113 L129 W132 A152 W155 L159R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.11Å; R113-L125 PolarHBondContact O-N 3.27Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.64Å; L125-L129 HydrophobicContact CG-CD2 4.16Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 4Å; L125-W132 HydrophobicContact CB-CZ3 3.61Å; L125-W132 HydrophobicContact CD1-CD2 4.06Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-W155 HydrophobicContact CD2-CB 4.05Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å
126K98.6Very high98.3Very high85 Ų8557.2 Ų57.237%0.3731%0.311SS..  trans-73.7166.4177.4-64-164.2-152.7158.30111.4D128 L129 S131 T133K126-D128 PolarHBondContact O-N 3.46Å; K126-D128 VanDerWaalsContact O-N 3.15Å; K126-L129 PolarHBondContact O-N 3.15Å; K126-S131 WeakPolarHBondContact CB-O 3.26Å; K126-S131 WeakPolarHBondContact CD-OG 3.43Å; K126-S131 WeakPolarHBondContact CE-OG 3.47Å; K126-S131 WeakPolarHBondContact CG-O 3.49Å; K126-S131 PolarHBondContact N-O 3.08Å; K126-S131 PolarHBondContact NZ-OG 3.21Å; K126-T133 VanDerWaalsContact CE-OG1 3.26Å; K126-T133 WeakPolarHBondContact CE-OG1 3.01Å; K126-T133 WeakPolarHBondContact CG-OG1 3.35Å
127E97.6Very high98.2Very high137 Ų13763.9 Ų63.964%0.6434%0.341SS*.THydrogen-bonded Turntrans-61-24.3-179.5-39.6-165.9157.900113.2R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 3.74Å; R110-E127 IonicContact CZ-OE2 3.13Å; R110-E127 IonicContact NH1-OE1 2.87Å; R110-E127 PolarHBondContact NH1-OE1 3.44Å; R110-E127 IonicContact NH1-OE2 2.93Å; R110-E127 PolarHBondContact NH1-OE2 3.28Å; R110-E127 IonicContact NH2-OE1 3.71Å; R110-E127 PolarHBondContact NH2-OE1 2.94Å; E127-L129 PolarHBondContact O-N 2.85Å
128D97.6Very high98.1Very high78 Ų7864 Ų6442%0.41735%0.345SS..THydrogen-bonded Turntrans-69.5-9.8174.966.513.3000113.7K126 R130 S131K126-D128 PolarHBondContact O-N 3.46Å; K126-D128 VanDerWaalsContact O-N 3.15Å; D128-R130 WeakPolarHBondContact O-CG 3.4Å; D128-R130 PolarHBondContact O-N 2.93Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 2.87Å; D128-S131 PolarHBondContact OD1-N 3.24Å; D128-S131 PolarHBondContact OD1-OG 2.67Å; D128-S131 PolarHBondContact OD2-OG 2.91Å
129L98.3Very high98.1Very high5 Ų561.1 Ų61.13%0.02633%0.329CS..SBendtrans51.827-174-55.6-175.6000114.1F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 4.33Å; F108-L129 HydrophobicContact CZ-CD1 3.79Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.64Å; L125-L129 HydrophobicContact CG-CD2 4.16Å; K126-L129 PolarHBondContact O-N 3.15Å; E127-L129 PolarHBondContact O-N 2.85Å; L129-R156 HydrophobicContact CB-CB 4.03Å; L129-R156 HydrophobicContact CB-CG 3.85Å; L129-R156 HydrophobicContact CD1-CG 4.04Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 3.99Å
130R97.7Very high98.2Very high167 Ų16761 Ų6163%0.6331%0.313SS*.SBendtrans-130.4-30.1-174.8-72.2169.3-175.2-96.59.2112.5D128 A152D128-R130 WeakPolarHBondContact O-CG 3.4Å; D128-R130 PolarHBondContact O-N 2.93Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 2.87Å; R130-A152 WeakPolarHBondContact O-CB 3.4Å
131S97.4Very high98.2Very high25 Ų2556 Ų5618%0.17530%0.296CS..  trans-123158-176.669.90000112.5K126 D128K126-S131 WeakPolarHBondContact CB-O 3.26Å; K126-S131 WeakPolarHBondContact CD-OG 3.43Å; K126-S131 WeakPolarHBondContact CE-OG 3.47Å; K126-S131 WeakPolarHBondContact CG-O 3.49Å; K126-S131 PolarHBondContact N-O 3.08Å; K126-S131 PolarHBondContact NZ-OG 3.21Å; D128-S131 PolarHBondContact OD1-N 3.24Å; D128-S131 PolarHBondContact OD1-OG 2.67Å; D128-S131 PolarHBondContact OD2-OG 2.91Å
132W98.7Very high98.1Very high2 Ų250.4 Ų50.41%0.00827%0.267CS..EExtended strand (participates in β ladder)trans-112.4144.6-178.3-59.891.1000111.8R113 I123 A124 L125 K143 W146 V151 A152 W155R113-W132 HydrophobicContact CG-CH2 3.91Å; R113-W132 HydrophobicContact CG-CZ3 4.01Å; I123-W132 HydrophobicContact CD1-CB 4.11Å; I123-W132 HydrophobicContact CD1-CD2 4.35Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CD1-CG 4.34Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 CarbonylContact O-C 3.45Å; A124-W132 WeakPolarHBondContact O-CA 3.28Å; L125-W132 HydrophobicContact CB-CE3 3.93Å; L125-W132 HydrophobicContact CB-CH2 4Å; L125-W132 HydrophobicContact CB-CZ3 3.61Å; L125-W132 HydrophobicContact CD1-CD2 4.06Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.06Å; L125-W132 HydrophobicContact CD1-CZ2 3.85Å; L125-W132 HydrophobicContact CD1-CZ3 4.25Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; W132-K143 HydrophobicContact CB-CD 4.25Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 2.81Å; W132-K143 PolarHBondContact O-NZ 3.38Å; W132-W146 AromaticContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CZ3 4.4Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CH2-CZ3 3.39Å; W132-W146 AromaticContact CZ2-CE3 3.51Å; W132-W146 HydrophobicContact CZ2-CE3 3.51Å; W132-W146 AromaticContact CZ2-CZ3 3.93Å; W132-W146 HydrophobicContact CZ2-CZ3 3.93Å; W132-W146 AromaticContact CZ3-CE3 3.69Å; W132-W146 HydrophobicContact CZ3-CE3 3.69Å; W132-W146 AromaticContact CZ3-CZ3 3.37Å; W132-W146 HydrophobicContact CZ3-CZ3 3.37Å; W132-V151 HydrophobicContact CZ2-CB 4.43Å; W132-V151 HydrophobicContact CZ2-CG1 4.03Å; W132-A152 HydrophobicContact CZ2-CB 4.36Å; W132-W155 AromaticContact CH2-CD1 3.91Å
133T98.6Very high98.1Very high74 Ų7451.9 Ų51.945%0.45427%0.273SS..EExtended strand (participates in β ladder)trans-103.4122166.6-59.60000108.2I123 A124 K126I123-T133 CarbonylContact C-O 3.57Å; I123-T133 WeakPolarHBondContact CA-O 3.49Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; A124-T133 PolarHBondContact N-O 2.96Å; A124-T133 PolarHBondContact O-N 3.34Å; K126-T133 VanDerWaalsContact CE-OG1 3.26Å; K126-T133 WeakPolarHBondContact CE-OG1 3.01Å; K126-T133 WeakPolarHBondContact CG-OG1 3.35Å
134A98.6Very high98.1Very high16 Ų1657.2 Ų57.213%0.13230%0.298CS..EExtended strand (participates in β ladder)trans-103.7137.3175.800000109.2A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 4.3Å; A134-K143 HydrophobicContact CB-CB 4.26Å; A134-K143 HydrophobicContact CB-CD 4.16Å
135A98.4Very high98.1Very high60 Ų6061.7 Ų61.750%0.49631%0.312SS..SBendtrans-79.4-32.6-174.500000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.24Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 WeakPolarHBondContact O-CB 3.26Å; Y122-A135 PolarHBondContact O-N 3.32Å
136D98Very high98Very high56 Ų5663.8 Ų63.830%0.29932%0.319SS..SBendtrans-148.8-174.5-178.567.124.3000112.6Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.21Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.76Å; Y84-D136 VanDerWaalsContact OH-OD1 3.13Å; Y84-D136 PolarHBondContact OH-OD2 2.81Å; D136-A138 VanDerWaalsContact C-N 3.35Å; D136-A138 PolarHBondContact O-N 3.15Å; D136-A138 WeakPolarHBondContact OD1-CB 3.42Å; D136-A138 PolarHBondContact OD1-N 3.27Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 2.88Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.32Å
137M96.9Very high98Very high155 Ų15563.3 Ų63.376%0.76432%0.318SS*.Hα-helixtrans-65.5-32.8-178.4-68-55.7-58.900113.8Q140M137-Q140 PolarHBondContact O-N 2.79Å
138A96.9Very high98.1Very high13 Ų1360.7 Ų60.711%0.10732%0.32CS..Hα-helixtrans-67.7-44.7175.200000109.6Y83 Y84 Y122 D136 Q140 T141Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CD1-CB 4.27Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.69Å; Y84-A138 HydrophobicContact CE2-CB 3.82Å; Y84-A138 VanDerWaalsContact CZ-CB 3.44Å; Y122-A138 HydrophobicContact CE2-CB 4.35Å; Y122-A138 PolarHBondContact OH-O 2.61Å; D136-A138 VanDerWaalsContact C-N 3.35Å; D136-A138 PolarHBondContact O-N 3.15Å; D136-A138 WeakPolarHBondContact OD1-CB 3.42Å; D136-A138 PolarHBondContact OD1-N 3.27Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.13Å; A138-T141 VanDerWaalsContact O-CB 3.22Å; A138-T141 WeakPolarHBondContact O-CB 3.38Å; A138-T141 PolarHBondContact O-N 3.13Å
139A98.3Very high98.1Very high0 Ų059.6 Ų59.60%032%0.322CS..Hα-helixtrans-62.4-30.4175.300000113.7Y122 A134 D136 T141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.37Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.22Å; Y122-A139 WeakPolarHBondContact O-CB 3.31Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 2.88Å; A139-T141 PolarHBondContact O-N 2.83Å; A139-T142 PolarHBondContact O-N 2.86Å; A139-K143 WeakPolarHBondContact O-CB 3.22Å; A139-K143 PolarHBondContact O-N 2.95Å
140Q98.4Very high98.1Very high57 Ų5764.5 Ų64.527%0.26634%0.344SS..Hα-helixtrans-59.4-35.2172.1-68-64.2-17.800111.8A134 D136 M137 A138 K143 H144A134-Q140 HydrophobicContact CB-CG 4.3Å; D136-Q140 WeakPolarHBondContact O-CG 3.35Å; D136-Q140 PolarHBondContact O-N 3.32Å; M137-Q140 PolarHBondContact O-N 2.79Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.13Å; Q140-K143 PolarHBondContact O-N 3.26Å; Q140-H144 PolarHBondContact O-CD2 2.81Å; Q140-H144 PolarHBondContact O-N 3.15Å
141T97.4Very high98.1Very high58 Ų5857.6 Ų57.636%0.35632%0.321SS..Hα-helixtrans-63.3-44.7176.5-55.50000111.1Y83 A138 A139 K145Y83-T141 HydrophobicContact CE1-CG2 4.29Å; Y83-T141 HydrophobicContact CE2-CG2 4.12Å; A138-T141 VanDerWaalsContact O-CB 3.22Å; A138-T141 WeakPolarHBondContact O-CB 3.38Å; A138-T141 PolarHBondContact O-N 3.13Å; A139-T141 PolarHBondContact O-N 2.83Å; T141-K145 WeakPolarHBondContact O-CG 3.3Å; T141-K145 PolarHBondContact O-N 2.71Å
142T98.1Very high98.1Very high17 Ų1756.8 Ų56.810%0.10432%0.316CS..Hα-helixtrans-64.2-45.1174.3-67.80000111.2Y122 I123 A139 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.18Å; Y122-T142 PolarHBondContact OH-OG1 3.47Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; A139-T142 PolarHBondContact O-N 2.86Å; T142-H144 PolarHBondContact O-N 3.4Å; T142-K145 WeakPolarHBondContact O-CB 3.02Å; T142-K145 PolarHBondContact O-N 3.38Å; T142-K145 VanDerWaalsContact O-N 3.17Å; T142-W146 HydrophobicContact CG2-CD2 3.91Å; T142-W146 HydrophobicContact CG2-CE3 4.45Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 3.19Å
143K98.6Very high98.1Very high40 Ų4062.6 Ų62.617%0.17434%0.343CS..Hα-helixtrans-54-50.9179172.8174.6172.3-173.40111.9I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.84Å; W132-K143 HydrophobicContact CB-CD 4.25Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 2.81Å; W132-K143 PolarHBondContact O-NZ 3.38Å; A134-K143 HydrophobicContact CB-CB 4.26Å; A134-K143 HydrophobicContact CB-CD 4.16Å; A139-K143 WeakPolarHBondContact O-CB 3.22Å; A139-K143 PolarHBondContact O-N 2.95Å; Q140-K143 PolarHBondContact O-N 3.26Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.83Å; K143-W146 PolarHBondContact O-N 3.3Å; K143-W146 VanDerWaalsContact O-N 3.17Å; K143-E147 WeakPolarHBondContact CE-OE1 3.41Å; K143-E147 HydrophobicContact CG-CG 4.29Å; K143-E147 IonicContact NZ-OE1 2.89Å; K143-E147 WeakPolarHBondContact O-CB 3.48Å; K143-E147 WeakPolarHBondContact O-CG 3.23Å; K143-E147 PolarHBondContact O-N 2.97Å
144H98.4Very high98.1Very high116 Ų11665.4 Ų65.454%0.53735%0.351SS..Hα-helixtrans-61.1-39.7179.8-69.4-43.4000112.8Q140 T142 E147 A148Q140-H144 PolarHBondContact O-CD2 2.81Å; Q140-H144 PolarHBondContact O-N 3.15Å; T142-H144 PolarHBondContact O-N 3.4Å; H144-E147 IonicContact ND1-OE2 2.69Å; H144-A148 WeakPolarHBondContact O-CB 3.36Å; H144-A148 PolarHBondContact O-N 3.42Å
145K97.8Very high98.1Very high122 Ų12266.9 Ų66.953%0.5335%0.353SS..Hα-helixtrans-62.8-44175.2-70.9177.4176-176.10111.6Y83 T141 T142 K143 A149Y83-K145 PolarHBondContact OH-NZ 3.25Å; T141-K145 WeakPolarHBondContact O-CG 3.3Å; T141-K145 PolarHBondContact O-N 2.71Å; T142-K145 WeakPolarHBondContact O-CB 3.02Å; T142-K145 PolarHBondContact O-N 3.38Å; T142-K145 VanDerWaalsContact O-N 3.17Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.83Å; K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 2.86Å
146W98.3Very high98.1Very high57 Ų5767.6 Ų67.622%0.21634%0.343CS..Hα-helixtrans-71.8-35.4-178.4-77.814.5000113.3D115 I123 W132 T142 K143 A149 H150 V151D115-W146 WeakPolarHBondContact OD2-CH2 3.33Å; I123-W146 HydrophobicContact CD1-CE3 4.12Å; I123-W146 HydrophobicContact CD1-CZ3 4.38Å; I123-W146 HydrophobicContact CG2-CH2 4.16Å; I123-W146 HydrophobicContact CG2-CZ3 3.9Å; W132-W146 AromaticContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CE3 3.91Å; W132-W146 HydrophobicContact CD2-CZ3 4.4Å; W132-W146 AromaticContact CE2-CE3 3.7Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 AromaticContact CH2-CZ3 3.39Å; W132-W146 HydrophobicContact CH2-CZ3 3.39Å; W132-W146 AromaticContact CZ2-CE3 3.51Å; W132-W146 HydrophobicContact CZ2-CE3 3.51Å; W132-W146 AromaticContact CZ2-CZ3 3.93Å; W132-W146 HydrophobicContact CZ2-CZ3 3.93Å; W132-W146 AromaticContact CZ3-CE3 3.69Å; W132-W146 HydrophobicContact CZ3-CE3 3.69Å; W132-W146 AromaticContact CZ3-CZ3 3.37Å; W132-W146 HydrophobicContact CZ3-CZ3 3.37Å; T142-W146 HydrophobicContact CG2-CD2 3.91Å; T142-W146 HydrophobicContact CG2-CE3 4.45Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CZ2 4.03Å; T142-W146 PolarHBondContact O-N 3.19Å; K143-W146 PolarHBondContact O-N 3.3Å; K143-W146 VanDerWaalsContact O-N 3.17Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 2.82Å; W146-H150 PolarHBondContact O-N 3.17Å; W146-H150 VanDerWaalsContact O-N 3.09Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.96Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.08Å; W146-V151 HydrophobicContact CE3-CG1 4.23Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.26Å; W146-V151 HydrophobicContact CG-CG2 3.92Å; W146-V151 PolarHBondContact O-N 3.1Å
147E98.4Very high98.1Very high75 Ų7568 Ų6835%0.3535%0.354SS..Hα-helixtrans-65.2-46.7172.8-73.4175.5159.300110.8K143 H144 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.41Å; K143-E147 HydrophobicContact CG-CG 4.29Å; K143-E147 IonicContact NZ-OE1 2.89Å; K143-E147 WeakPolarHBondContact O-CB 3.48Å; K143-E147 WeakPolarHBondContact O-CG 3.23Å; K143-E147 PolarHBondContact O-N 2.97Å; H144-E147 IonicContact ND1-OE2 2.69Å; E147-A149 PolarHBondContact O-N 3.13Å; E147-H150 PolarHBondContact O-N 3.47Å; E147-H150 VanDerWaalsContact O-N 3.13Å
148A98.3Very high98.2Very high81 Ų8163.4 Ų63.467%0.66933%0.329SS*.Hα-helixtrans-62.8-30.7176.400000113.2H144H144-A148 WeakPolarHBondContact O-CB 3.36Å; H144-A148 PolarHBondContact O-N 3.42Å
149A98.1Very high98.3Very high56 Ų5662.8 Ų62.846%0.46332%0.324SS..THydrogen-bonded Turntrans-92.46.9177.900000113.9K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 2.86Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 2.82Å; E147-A149 PolarHBondContact O-N 3.13Å; A149-V151 HydrophobicContact CB-CG2 3.94Å; A149-V151 PolarHBondContact O-N 3.36Å; A149-V151 VanDerWaalsContact O-N 3.16Å
150H97.6Very high98.3Very high108 Ų10866.4 Ų66.450%0.534%0.341SS..THydrogen-bonded Turntrans53.734.2179.5-62.6-92.4000114W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.17Å; W146-H150 VanDerWaalsContact O-N 3.09Å; E147-H150 PolarHBondContact O-N 3.47Å; E147-H150 VanDerWaalsContact O-N 3.13Å; H150-A152 PolarHBondContact O-N 3.23Å; H150-E153 HydrophobicContact CB-CG 4.41Å; H150-E153 IonicContact CE1-OE1 3.1Å; H150-E153 IonicContact CG-OE1 2.7Å; H150-E153 IonicContact ND1-OE1 2.69Å; H150-E153 PolarHBondContact ND1-OE1 3.33Å; H150-E153 WeakPolarHBondContact O-CB 3.34Å; H150-E153 PolarHBondContact O-N 3.41Å
151V98.4Very high98.3Very high22 Ų2264.9 Ų64.913%0.13334%0.34CS..Hα-helixtrans-62.5-30.6-175176.60000111.8W132 W146 A149 E153 Q154 W155W132-V151 HydrophobicContact CZ2-CB 4.43Å; W132-V151 HydrophobicContact CZ2-CG1 4.03Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.96Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.08Å; W146-V151 HydrophobicContact CE3-CG1 4.23Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.26Å; W146-V151 HydrophobicContact CG-CG2 3.92Å; W146-V151 PolarHBondContact O-N 3.1Å; A149-V151 HydrophobicContact CB-CG2 3.94Å; A149-V151 PolarHBondContact O-N 3.36Å; A149-V151 VanDerWaalsContact O-N 3.16Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.87Å; V151-Q154 PolarHBondContact O-N 2.98Å; V151-W155 VanDerWaalsContact O-CD1 3.32Å; V151-W155 PolarHBondContact O-N 3.2Å
152A98.6Very high98.3Very high8 Ų864.7 Ų64.77%0.06634%0.339CS..Hα-helixtrans-60.6-36.7176.100000112.5L125 R130 W132 H150 Q154 W155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; R130-A152 WeakPolarHBondContact O-CB 3.4Å; W132-A152 HydrophobicContact CZ2-CB 4.36Å; H150-A152 PolarHBondContact O-N 3.23Å; A152-Q154 PolarHBondContact O-N 3.26Å; A152-W155 PolarHBondContact O-N 3.39Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.42Å; A152-R156 PolarHBondContact O-N 3.11Å
153E98.3Very high98.3Very high123 Ų12363.9 Ų63.958%0.57533%0.334SS*.Hα-helixtrans-67.5-37.9-178.8-63.8174.9-159.300111.6H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.41Å; H150-E153 IonicContact CE1-OE1 3.1Å; H150-E153 IonicContact CG-OE1 2.7Å; H150-E153 IonicContact ND1-OE1 2.69Å; H150-E153 PolarHBondContact ND1-OE1 3.33Å; H150-E153 WeakPolarHBondContact O-CB 3.34Å; H150-E153 PolarHBondContact O-N 3.41Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.87Å; E153-R156 PolarHBondContact O-N 3.26Å; E153-A157 WeakPolarHBondContact O-CB 3.25Å; E153-A157 PolarHBondContact O-N 2.82Å
154Q97.8Very high98.3Very high133 Ų13362.4 Ų62.462%0.62133%0.328SS*.Hα-helixtrans-65.2-46.4175.8-59178.226.700111.2V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 2.98Å; A152-Q154 PolarHBondContact O-N 3.26Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-A157 PolarHBondContact O-N 2.98Å; Q154-Y158 PolarHBondContact O-N 2.86Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å
155W98.4Very high98.3Very high48 Ų4862.9 Ų62.918%0.18233%0.33CS..Hα-helixtrans-64-41.2175.8-80.1106.9000111.8M96 Y98 R113 L125 W132 V151 A152 A157 Y158 L159M96-W155 HydrophobicContact SD-CH2 4.48Å; Y98-W155 HydrophobicContact CD1-CH2 4.29Å; Y98-W155 HydrophobicContact CD1-CZ3 4.44Å; Y98-W155 AromaticContact CD2-CZ3 3.93Å; Y98-W155 HydrophobicContact CD2-CZ3 3.93Å; Y98-W155 HydrophobicContact CG-CH2 4.19Å; Y98-W155 AromaticContact CG-CZ3 3.89Å; Y98-W155 HydrophobicContact CG-CZ3 3.89Å; R113-W155 HydrophobicContact CB-CD2 4.47Å; R113-W155 HydrophobicContact CG-CD2 3.92Å; R113-W155 HydrophobicContact CG-CE3 4.31Å; R113-W155 HydrophobicContact CG-CG 4.23Å; R113-W155 HydrophobicContact CG-CZ2 4.39Å; L125-W155 HydrophobicContact CD2-CB 4.05Å; W132-W155 AromaticContact CH2-CD1 3.91Å; V151-W155 VanDerWaalsContact O-CD1 3.32Å; V151-W155 PolarHBondContact O-N 3.2Å; A152-W155 PolarHBondContact O-N 3.39Å; W155-A157 PolarHBondContact O-N 3.46Å; W155-Y158 HydrophobicContact CE3-CD1 4.21Å; W155-Y158 HydrophobicContact CZ3-CD1 4.18Å; W155-Y158 PolarHBondContact O-N 3.34Å; W155-L159 HydrophobicContact CB-CD1 4.38Å; W155-L159 VanDerWaalsContact O-CB 3.27Å; W155-L159 WeakPolarHBondContact O-CB 3.27Å; W155-L159 WeakPolarHBondContact O-CG 3.46Å; W155-L159 PolarHBondContact O-N 3.42Å
156R98.6Very high98.3Very high74 Ų7459 Ų5928%0.27931%0.312SS..Hα-helixtrans-59.2-46.9176.2-175.7173.2176.1-129.4-18.9111.8L129 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.03Å; L129-R156 HydrophobicContact CB-CG 3.85Å; L129-R156 HydrophobicContact CD1-CG 4.04Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.42Å; A152-R156 PolarHBondContact O-N 3.11Å; E153-R156 PolarHBondContact O-N 3.26Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.28Å; R156-L159 PolarHBondContact O-N 3.01Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE1 3.28Å; R156-E160 IonicContact CZ-OE1 3.83Å; R156-E160 IonicContact CZ-OE2 3.07Å; R156-E160 IonicContact NE-OE1 3.76Å; R156-E160 PolarHBondContact NE-OE1 2.73Å; R156-E160 IonicContact NE-OE2 3.28Å; R156-E160 PolarHBondContact NE-OE2 3.38Å; R156-E160 IonicContact NH2-OE1 2.75Å; R156-E160 PolarHBondContact NH2-OE1 3.2Å; R156-E160 IonicContact NH2-OE2 3.96Å; R156-E160 PolarHBondContact NH2-OE2 2.9Å; R156-E160 VanDerWaalsContact NH2-OE2 3.15Å; R156-E160 WeakPolarHBondContact O-CB 3.38Å; R156-E160 PolarHBondContact O-N 3.33Å
157A98.6Very high98.3Very high66 Ų6656.3 Ų56.355%0.54530%0.302SS..Hα-helixtrans-59.4-42.317700000112.2E153 Q154 W155 G161E153-A157 WeakPolarHBondContact O-CB 3.25Å; E153-A157 PolarHBondContact O-N 2.82Å; Q154-A157 PolarHBondContact O-N 2.98Å; W155-A157 PolarHBondContact O-N 3.46Å; A157-G161 PolarHBondContact O-N 2.87Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y98.4Very high98.3Very high58 Ų5858.4 Ų58.423%0.22731%0.307CS..Iπ-helixtrans-65-47.6175173.8-97.1000112.4Y98 Q154 W155 R156 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.86Å; Y98-Y158 HydrophobicContact CD2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CE1 3.8Å; Y98-Y158 HydrophobicContact CE2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å; Q154-Y158 PolarHBondContact O-N 2.86Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å; W155-Y158 HydrophobicContact CE3-CD1 4.21Å; W155-Y158 HydrophobicContact CZ3-CD1 4.18Å; W155-Y158 PolarHBondContact O-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.28Å; Y158-T162 HydrophobicContact CD2-CG2 4.02Å; Y158-T162 HydrophobicContact CE2-CG2 3.86Å; Y158-T162 PolarHBondContact O-N 3.32Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.93Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 3.35Å
159L98.8Very high98.2Very high0 Ų060.3 Ų60.30%030%0.297CS..Iπ-helixtrans-71-40.7-172.8-69.7171.5000112.6G99 F108 L125 L129 W155 R156G99-L159 WeakPolarHBondContact O-CD2 3.24Å; F108-L159 WeakPolarHBondContact CD2-O 3.49Å; F108-L159 WeakPolarHBondContact CE2-O 3.48Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; W155-L159 HydrophobicContact CB-CD1 4.38Å; W155-L159 VanDerWaalsContact O-CB 3.27Å; W155-L159 WeakPolarHBondContact O-CB 3.27Å; W155-L159 WeakPolarHBondContact O-CG 3.46Å; W155-L159 PolarHBondContact O-N 3.42Å; R156-L159 PolarHBondContact O-N 3.01Å
160E98.5Very high98.2Very high76 Ų7657.7 Ų57.736%0.35528%0.275SS..Iπ-helixtrans-78.7-26.8178.3-67.1-179.3175.300112.4F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.25Å; F108-E160 HydrophobicContact CD2-CG 4.5Å; F108-E160 HydrophobicContact CE1-CG 4.05Å; F108-E160 HydrophobicContact CE2-CG 4.31Å; F108-E160 HydrophobicContact CG-CG 4.47Å; F108-E160 HydrophobicContact CZ-CG 4.09Å; L129-E160 HydrophobicContact CD1-CG 3.99Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 WeakPolarHBondContact CG-OE1 3.28Å; R156-E160 IonicContact CZ-OE1 3.83Å; R156-E160 IonicContact CZ-OE2 3.07Å; R156-E160 IonicContact NE-OE1 3.76Å; R156-E160 PolarHBondContact NE-OE1 2.73Å; R156-E160 IonicContact NE-OE2 3.28Å; R156-E160 PolarHBondContact NE-OE2 3.38Å; R156-E160 IonicContact NH2-OE1 2.75Å; R156-E160 PolarHBondContact NH2-OE1 3.2Å; R156-E160 IonicContact NH2-OE2 3.96Å; R156-E160 PolarHBondContact NH2-OE2 2.9Å; R156-E160 VanDerWaalsContact NH2-OE2 3.15Å; R156-E160 WeakPolarHBondContact O-CB 3.38Å; R156-E160 PolarHBondContact O-N 3.33Å
161G98.4Very high98.1Very high24 Ų2453.2 Ų53.225%0.24725%0.254CS..Iπ-helixtrans-107.2-91.4-17700000112.9A157 C163 V164 E165A157-G161 PolarHBondContact O-N 2.87Å; A157-G161 VanDerWaalsContact O-N 3.14Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 WeakPolarHBondContact O-CB 3.37Å; G161-V164 PolarHBondContact O-N 3.11Å; G161-E165 PolarHBondContact O-N 3.04Å
162T98.2Very high97.9Very high55 Ų5558 Ų5834%0.33728%0.275SS..Iπ-helixtrans-53.7-40.7-170.4-570000113.4Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.02Å; Y158-T162 HydrophobicContact CE2-CG2 3.86Å; Y158-T162 PolarHBondContact O-N 3.32Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; T162-V164 PolarHBondContact O-N 3.15Å; T162-E165 PolarHBondContact O-N 3.3Å; T162-W166 PolarHBondContact O-N 3.01Å
163C98.5Very high97.7Very high0 Ų059.3 Ų59.30%028%0.282CS..Hα-helixtrans-60.6-45.8177.8-175.50000111.8M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.24Å; M4-C163 WeakPolarHBondContact CE-O 3.41Å; M4-C163 WeakPolarHBondContact CE-SG 3.46Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 2.8Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 CovalentContact SG-SG 2.03Å; C100-C163 PolarHBondContact SG-SG 3.45Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.93Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 3.35Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.25Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-W166 PolarHBondContact O-N 2.93Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 2.96Å
164V98.6Very high97.4Very high8 Ų853.6 Ų53.65%0.04826%0.255CS..Hα-helixtrans-65.6-42.2179.1174.70000111V102 F108 G161 T162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.9Å; V102-V164 HydrophobicContact CG1-CG2 4.12Å; F108-V164 HydrophobicContact CB-CG2 3.98Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.34Å; G161-V164 WeakPolarHBondContact O-CB 3.37Å; G161-V164 PolarHBondContact O-N 3.11Å; T162-V164 PolarHBondContact O-N 3.15Å; V164-L167 PolarHBondContact O-N 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 2.97Å
165E98.4Very high97.1Very high126 Ų12652.2 Ų52.259%0.58925%0.247SC*.Hα-helixtrans-59.7-47.6176.7-69172.8173.600111.7G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.04Å; T162-E165 PolarHBondContact O-N 3.3Å; E165-R168 PolarHBondContact O-N 3.18Å; E165-R169 PolarHBondContact O-N 2.93Å; E165-R169 VanDerWaalsContact O-N 3.1Å
166W98.1Very high96.5Very high41 Ų4157.9 Ų57.916%0.15528%0.276CS..Hα-helixtrans-67.6-41.9178.3-80.6107000112.7M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.7Å; Y58-W166 HydrophobicContact CD2-CH2 3.7Å; Y58-W166 HydrophobicContact CD2-CZ2 4.49Å; Y58-W166 AromaticContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CE3 4.22Å; Y58-W166 HydrophobicContact CE2-CH2 4.09Å; Y58-W166 AromaticContact CE2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CZ3 3.77Å; T162-W166 PolarHBondContact O-N 3.01Å; C163-W166 PolarHBondContact O-N 2.93Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.72Å; W166-R169 PolarHBondContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.4Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.44Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.44Å; W166-Y170 AromaticContact CZ3-CE1 3.91Å; W166-Y170 HydrophobicContact CZ3-CE1 3.91Å; W166-Y170 WeakPolarHBondContact O-CD2 3.47Å; W166-Y170 VanDerWaalsContact O-CG 3.24Å; W166-Y170 PolarHBondContact O-N 3.2Å
167L98.3Very high95.8Very high0 Ų058.4 Ų58.40%029%0.287CS..Hα-helixtrans-59.7-44.1176.8175.751.4000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.39Å; M4-L167 HydrophobicContact CB-CB 4.15Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.16Å; M4-L167 HydrophobicContact CB-CG 4.34Å; M4-L167 HydrophobicContact CE-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.75Å; V27-L167 HydrophobicContact CG2-CD1 4.4Å; V102-L167 HydrophobicContact CB-CD2 4.39Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.7Å; V102-L167 HydrophobicContact CG2-CG 4.21Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 2.96Å; V164-L167 PolarHBondContact O-N 3.3Å; L167-R169 PolarHBondContact O-N 3.48Å; L167-Y170 PolarHBondContact O-N 3.16Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 WeakPolarHBondContact O-CB 2.85Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 2.95Å
168R97.3Very high95.1Very high119 Ų11956.4 Ų56.445%0.44927%0.267SS..Hα-helixtrans-60.4-43.6175-72173.4-179.7177.8-0112.3G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 2.82Å; G106-R168 PolarHBondContact O-NH2 2.84Å; V164-R168 WeakPolarHBondContact O-CG 3.45Å; V164-R168 PolarHBondContact O-N 2.97Å; E165-R168 PolarHBondContact O-N 3.18Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.72Å; R168-L171 PolarHBondContact O-N 3.16Å; R168-E172 PolarHBondContact O-N 3.14Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R96.8Very high94.2Very high122 Ų12257.3 Ų57.346%0.4627%0.273SS..Hα-helixtrans-61.4-44.5176.6178.3171.6172.7140.6-0.4111.9E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.72Å; E54-R169 IonicContact OE1-NE 3.8Å; E54-R169 PolarHBondContact OE1-NE 3.37Å; E54-R169 IonicContact OE1-NH2 3.7Å; E54-R169 PolarHBondContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 2.74Å; E54-R169 IonicContact OE2-NE 3.45Å; E54-R169 IonicContact OE2-NH2 3.12Å; E54-R169 PolarHBondContact OE2-NH2 3.07Å; E165-R169 PolarHBondContact O-N 2.93Å; E165-R169 VanDerWaalsContact O-N 3.1Å; W166-R169 PolarHBondContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 3.48Å; R169-E172 PolarHBondContact O-N 3.02Å; R169-N173 PolarHBondContact O-N 2.75Å; R169-N173 PolarHBondContact O-OD1 3.33Å
170Y96.9Very high93Very high1 Ų167.2 Ų67.20%0.00431%0.311CS..Hα-helixtrans-67.6-36.5179-61.5-26.9000113.1M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.32Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.06Å; F32-Y170 AromaticContact CE2-CE2 3.55Å; F32-Y170 HydrophobicContact CE2-CE2 3.55Å; F32-Y170 AromaticContact CE2-CZ 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.08Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å; W50-Y170 HydrophobicContact CH2-CG 4.27Å; W50-Y170 AromaticContact CZ3-CD1 3.92Å; W50-Y170 HydrophobicContact CZ3-CD1 3.92Å; W50-Y170 AromaticContact CZ3-CG 3.84Å; W50-Y170 HydrophobicContact CZ3-CG 3.84Å; I51-Y170 HydrophobicContact CD1-CD1 3.75Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å; Y58-Y170 HydrophobicContact CE2-CE1 4.38Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.22Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.28Å; Y58-Y170 PolarHBondContact OH-OH 2.78Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.4Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.44Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.44Å; W166-Y170 AromaticContact CZ3-CE1 3.91Å; W166-Y170 HydrophobicContact CZ3-CE1 3.91Å; W166-Y170 WeakPolarHBondContact O-CD2 3.47Å; W166-Y170 VanDerWaalsContact O-CG 3.24Å; W166-Y170 PolarHBondContact O-N 3.2Å; L167-Y170 PolarHBondContact O-N 3.16Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.02Å; Y170-N173 PolarHBondContact O-N 3.31Å; Y170-G174 PolarHBondContact O-N 3.35Å
171L96.3Very high90.7Very high13 Ų1373.8 Ų73.87%0.06836%0.356CS..Hα-helixtrans-64.3-36.3173.7-72168.6000112.3H2 V27 L167 R168 K175 L178H2-L171 HydrophobicContact CB-CD1 3.57Å; H2-L171 HydrophobicContact CB-CD2 3.95Å; H2-L171 HydrophobicContact CB-CG 4.34Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L171 HydrophobicContact CG1-CD2 4.03Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 WeakPolarHBondContact O-CB 2.85Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 2.95Å; R168-L171 PolarHBondContact O-N 3.16Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 3.37Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å
172E95Very high90.3Very high122 Ų12276.3 Ų76.357%0.5736%0.362SS*.Hα-helixtrans-70.4-46.7174.1-170.559.7-150.700111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.14Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 3.02Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.02Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.17Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 3.05Å
173N94.1Very high89.9Confident37 Ų3777.4 Ų77.420%0.19836%0.363CS..Hα-helixtrans-58.1-43.3177.5-66.4-3.3000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.24Å; Q53-N173 VanDerWaalsContact NE2-CB 3.31Å; Q53-N173 PolarHBondContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 3.39Å; E54-N173 PolarHBondContact OE1-ND2 2.99Å; R169-N173 PolarHBondContact O-N 2.75Å; R169-N173 PolarHBondContact O-OD1 3.33Å; Y170-N173 PolarHBondContact O-N 3.31Å
174G92.5Very high89.4Confident2 Ų281.7 Ų81.72%0.02138%0.383CS..THydrogen-bonded Turntrans-97.814.1-175.500000114.5Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.17Å; G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 3.3Å; G174-E176 VanDerWaalsContact O-N 3.15Å; G174-T177 CarbonylContact O-C 3.59Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 3.43Å; G174-T177 PolarHBondContact O-OG1 3.05Å; G174-L178 WeakPolarHBondContact O-CB 3.48Å; G174-L178 PolarHBondContact O-N 3.13Å
175K90.4Very high88.9Confident105 Ų10586 Ų8646%0.45740%0.403SS..Hα-helixtrans-49.8-44.9-169.3-174.1175.3-174.4171.70114L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 3.37Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 3.05Å; K175-T177 PolarHBondContact O-N 2.87Å; K175-Q179 WeakPolarHBondContact O-CB 3.44Å; K175-Q179 PolarHBondContact O-N 3.09Å
176E86.2Confident88.3Confident166 Ų16683.5 Ų83.578%0.77639%0.391SS*.Hα-helixtrans-66.7-21.9-179.3-61.9-172.716900113.8G174 R180G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 3.3Å; G174-E176 VanDerWaalsContact O-N 3.15Å; E176-R180 VanDerWaalsContact O-CD 3.26Å; E176-R180 WeakPolarHBondContact O-CD 3.34Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.38Å; E176-R180 PolarHBondContact O-NE 2.91Å
177T84.5Confident87.6Confident85 Ų8586.3 Ų86.352%0.52141%0.407SS..Hα-helixtrans-104.7-40.7-177.9470000113.3W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.31Å; G174-T177 CarbonylContact O-C 3.59Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 3.43Å; G174-T177 PolarHBondContact O-OG1 3.05Å; K175-T177 PolarHBondContact O-N 2.87Å
178L82.7Confident86.9Confident24 Ų2492.5 Ų92.513%0.12644%0.436CS..Hα-helixtrans-88.4-23.8-171.8-63.2173.2000113V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.9Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å; W50-L178 HydrophobicContact CH2-CD1 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; G174-L178 WeakPolarHBondContact O-CB 3.48Å; G174-L178 PolarHBondContact O-N 3.13Å
179Q79.8Confident86.1Confident77 Ų7790.5 Ų90.536%0.3644%0.435SS..SBendtrans-11319.4-176-58.6-178.83.800112.9K175 T181K175-Q179 WeakPolarHBondContact O-CB 3.44Å; K175-Q179 PolarHBondContact O-N 3.09Å; Q179-T181 PolarHBondContact O-N 2.85Å
180R72.6Confident85.2Confident208 Ų20887.8 Ų87.879%0.78543%0.433SS*.  trans-65.8116.5169.1-88.8175.6168.5177.8-1.2108.7E176E176-R180 VanDerWaalsContact O-CD 3.26Å; E176-R180 WeakPolarHBondContact O-CD 3.34Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.38Å; E176-R180 PolarHBondContact O-NE 2.91Å
181T51Low84.1Confident214 Ų21495.7 Ų95.7100%1.31347%0.472SS*.  trans-80.10173.59.90000110.7Q179Q179-T181 PolarHBondContact O-N 2.85Å

Retrieved 181 of 181 residues in 1241.9 ms (Link to these results)

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