A0A060GU55_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A060GU55, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 89 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
1R82.9Confident95Very high284 Ų28489.4 Ų89.4100%1.07243%0.426SS*.  01300176.9178.3177.3-179.1-0.1107.1
2F90.3Very high94.9Very high131 Ų13187.9 Ų87.958%0.57542%0.417SS*.  trans-79.4139.6176-175.5-92.5000110.5E4 H27 N28F2-E4 HydrophobicContact CE1-CB 3.85Å; F2-H27 AromaticContact CE2-CE1 2.95Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.35Å; F2-H27 AromaticContact CE2-ND1 3.67Å; F2-H27 AromaticContact CE2-NE2 3.56Å; F2-H27 AromaticContact CZ-CE1 3.21Å; F2-H27 WeakPolarHBondContact CZ-CE1 3.38Å; F2-H27 AromaticContact CZ-ND1 3.5Å; F2-N28 WeakPolarHBondContact CA-OD1 3.43Å
3L95.4Very high94.8Very high73 Ų7388.1 Ų88.138%0.38242%0.415SS..  trans-135.4123.6174.8178.868.2000109.6Y5 N28 Q29L3-Y5 HydrophobicContact CD2-CD1 3.87Å; L3-Y5 HydrophobicContact CD2-CE1 3.95Å; L3-Y5 HydrophobicContact CG-CD1 3.91Å; L3-Y5 HydrophobicContact CG-CE1 4.42Å; L3-N28 PolarHBondContact N-OD1 2.84Å; L3-N28 PolarHBondContact O-N 2.81Å; L3-Q29 HydrophobicContact CD2-CG 4.4Å
4E95.3Very high94.5Very high89 Ų8991.6 Ų91.642%0.41644%0.438SS..EExtended strand (participates in β ladder)trans-120.3131169.3-16972.9-153.200107.7F2 F26 H27F2-E4 HydrophobicContact CE1-CB 3.85Å; E4-F26 WeakPolarHBondContact CA-O 3.48Å; E4-F26 VanDerWaalsContact CD-O 3.3Å; E4-H27 IonicContact OE2-CE1 3.87Å; E4-H27 IonicContact OE2-CG 3.43Å; E4-H27 IonicContact OE2-ND1 3.9Å; E4-H27 PolarHBondContact OE2-ND1 3.34Å
5Y96.6Very high94Very high90 Ų9087.4 Ų87.435%0.35343%0.429SS..EExtended strand (participates in β ladder)trans-152.3163.2173.869.2-81.8000110.8L3 T7 F26L3-Y5 HydrophobicContact CD2-CD1 3.87Å; L3-Y5 HydrophobicContact CD2-CE1 3.95Å; L3-Y5 HydrophobicContact CG-CD1 3.91Å; L3-Y5 HydrophobicContact CG-CE1 4.42Å; Y5-T7 HydrophobicContact CD2-CG2 4.33Å; Y5-T7 HydrophobicContact CE2-CG2 4.21Å; Y5-F26 HydrophobicContact CD1-CB 3.78Å; Y5-F26 HydrophobicContact CD2-CB 4.23Å; Y5-F26 AromaticContact CD2-CD2 3.81Å; Y5-F26 HydrophobicContact CD2-CD2 3.81Å; Y5-F26 HydrophobicContact CD2-CG 4.26Å; Y5-F26 HydrophobicContact CE1-CB 3.41Å; Y5-F26 VanDerWaalsContact CE1-CB 3.41Å; Y5-F26 HydrophobicContact CE1-CD2 4.46Å; Y5-F26 AromaticContact CE1-CG 3.96Å; Y5-F26 HydrophobicContact CE1-CG 3.96Å; Y5-F26 HydrophobicContact CE2-CB 3.88Å; Y5-F26 HydrophobicContact CE2-CD1 4.3Å; Y5-F26 AromaticContact CE2-CD2 3.33Å; Y5-F26 HydrophobicContact CE2-CD2 3.33Å; Y5-F26 AromaticContact CE2-CE2 3.84Å; Y5-F26 HydrophobicContact CE2-CE2 3.84Å; Y5-F26 AromaticContact CE2-CG 3.59Å; Y5-F26 HydrophobicContact CE2-CG 3.59Å; Y5-F26 HydrophobicContact CE2-CZ 4.5Å; Y5-F26 HydrophobicContact CG-CB 4.18Å; Y5-F26 VanDerWaalsContact CZ-CB 3.45Å; Y5-F26 AromaticContact CZ-CD1 3.88Å; Y5-F26 AromaticContact CZ-CD2 3.71Å; Y5-F26 AromaticContact CZ-CG 3.42Å; Y5-F26 VanDerWaalsContact CZ-CG 3.42Å; Y5-F26 PolarHBondContact N-O 3.01Å; Y5-F26 VanDerWaalsContact N-O 3.11Å; Y5-F26 PolarHBondContact O-N 3.3Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.5Å; Y5-F26 WeakPolarHBondContact OH-CG 3.47Å
6S97.3Very high93.9Very high70 Ų7085.8 Ų85.849%0.4943%0.426SS..EExtended strand (participates in β ladder)trans-128.9156.3173.559.50000111.4R24S6-R24 CarbonylContact C-O 3.51Å; S6-R24 WeakPolarHBondContact CA-O 3.1Å; S6-R24 VanDerWaalsContact CB-O 3.23Å; S6-R24 WeakPolarHBondContact CB-O 3.42Å
7T98.1Very high93.8Very high37 Ų3789.5 Ų89.523%0.22744%0.442CS..EExtended strand (participates in β ladder)trans-121.7138.5170.765.10000109.7Y5 E9 D23 R24 F26Y5-T7 HydrophobicContact CD2-CG2 4.33Å; Y5-T7 HydrophobicContact CE2-CG2 4.21Å; T7-E9 PolarHBondContact OG1-OE1 3.26Å; T7-D23 CarbonylContact O-C 3.51Å; T7-D23 WeakPolarHBondContact O-CA 3.47Å; T7-R24 PolarHBondContact N-O 3.17Å; T7-R24 PolarHBondContact O-N 3.47Å; T7-F26 HydrophobicContact CG2-CE2 3.96Å
8S97.6Very high93.9Very high57 Ų5792.3 Ų92.340%0.39945%0.446SS..EExtended strand (participates in β ladder)trans-116.3103.3168.4-86.80000107.6Y21 L22 D23S8-Y21 PolarHBondContact OG-OH 3.29Å; S8-Y21 VanDerWaalsContact OG-OH 3.1Å; S8-L22 CarbonylContact C-O 3.57Å; S8-L22 WeakPolarHBondContact CA-O 3.45Å; S8-D23 PolarHBondContact OG-OD1 3.19Å
9E98.1Very high94.1Very high49 Ų4987.8 Ų87.823%0.22943%0.425CS..EExtended strand (participates in β ladder)trans-110.3141.8-170.5-52.7171.1-152.600110.6T7 H11 Y21 L22 R24T7-E9 PolarHBondContact OG1-OE1 3.26Å; E9-H11 IonicContact OE2-CD2 2.83Å; E9-H11 IonicContact OE2-CE1 3.78Å; E9-H11 IonicContact OE2-NE2 2.91Å; E9-H11 PolarHBondContact OE2-NE2 3.14Å; E9-Y21 WeakPolarHBondContact O-CA 3.1Å; E9-Y21 WeakPolarHBondContact O-CD2 3.38Å; E9-L22 HydrophobicContact CB-CB 4.24Å; E9-L22 PolarHBondContact N-O 3.26Å; E9-L22 PolarHBondContact O-N 2.92Å; E9-R24 WeakPolarHBondContact OE1-CD 3.43Å; E9-R24 IonicContact OE1-NH1 3.68Å; E9-R24 PolarHBondContact OE1-NH1 3.36Å
10C97.5Very high94.3Very high34 Ų3486.7 Ų86.723%0.2342%0.416CS..EExtended strand (participates in β ladder)trans-120.3116.5172.8-63.90000108.7F12 C74C10-F12 HydrophobicContact CB-CD2 4.33Å; C10-F12 HydrophobicContact CB-CE2 3.45Å; C10-F12 VanDerWaalsContact CB-CE2 3.45Å; C10-F12 HydrophobicContact CB-CZ 3.62Å; C10-C74 HydrophobicContact CB-CB 3.62Å; C10-C74 WeakPolarHBondContact CB-SG 3.5Å; C10-C74 WeakPolarHBondContact SG-CA 3.27Å; C10-C74 WeakPolarHBondContact SG-CB 3.24Å; C10-C74 CovalentContact SG-SG 2.04Å; C10-C74 PolarHBondContact SG-SG 3.31Å
11H96.4Very high94.5Very high69 Ų6982.7 Ų82.732%0.31940%0.397SS..EExtended strand (participates in β ladder)trans-104.7117.3-180-69.6-135.8000108.3E9 F13 V19 R20E9-H11 IonicContact OE2-CD2 2.83Å; E9-H11 IonicContact OE2-CE1 3.78Å; E9-H11 IonicContact OE2-NE2 2.91Å; E9-H11 PolarHBondContact OE2-NE2 3.14Å; H11-F13 HydrophobicContact CB-CE2 4Å; H11-F13 HydrophobicContact CB-CZ 4.19Å; H11-V19 WeakPolarHBondContact O-CA 3.35Å; H11-R20 HydrophobicContact CB-CB 4.29Å; H11-R20 PolarHBondContact N-O 3.21Å; H11-R20 PolarHBondContact O-N 3.19Å
12F93.8Very high95.2Very high72 Ų7269.5 Ų69.532%0.31635%0.348SS..EExtended strand (participates in β ladder)trans-106128.2-174.7-63.2-84000109.8C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.33Å; C10-F12 HydrophobicContact CB-CE2 3.45Å; C10-F12 VanDerWaalsContact CB-CE2 3.45Å; C10-F12 HydrophobicContact CB-CZ 3.62Å; F12-G15 WeakPolarHBondContact CB-O 3.42Å; F12-T16 HydrophobicContact CD1-CG2 4.47Å; F12-V19 HydrophobicContact CD1-CB 4.47Å; F12-V19 HydrophobicContact CD1-CG1 4.04Å; F12-V19 HydrophobicContact CD1-CG2 3.71Å; F12-V19 HydrophobicContact CE1-CG1 3.83Å; F12-V19 HydrophobicContact CE1-CG2 3.99Å; F12-V19 HydrophobicContact CZ-CG1 4.49Å; F12-C74 HydrophobicContact CE1-CB 4.24Å; F12-C74 HydrophobicContact CZ-CB 4.01Å; F12-C74 WeakPolarHBondContact CZ-O 3.47Å; F12-Y78 AromaticContact CD1-CD2 3.66Å; F12-Y78 HydrophobicContact CD1-CD2 3.66Å; F12-Y78 HydrophobicContact CD1-CE2 4.23Å; F12-Y78 HydrophobicContact CD1-CG 4.13Å; F12-Y78 HydrophobicContact CD2-CD2 4.02Å; F12-Y78 AromaticContact CE1-CD2 3.64Å; F12-Y78 HydrophobicContact CE1-CD2 3.64Å; F12-Y78 AromaticContact CE1-CG 3.81Å; F12-Y78 HydrophobicContact CE1-CG 3.81Å; F12-Y78 AromaticContact CE2-CD2 3.98Å; F12-Y78 HydrophobicContact CE2-CD2 3.98Å; F12-Y78 AromaticContact CG-CD2 3.87Å; F12-Y78 HydrophobicContact CG-CD2 3.87Å; F12-Y78 HydrophobicContact CG-CE2 4.19Å; F12-Y78 AromaticContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CG 4.15Å
13F92.9Very high95.6Very high90 Ų9063.4 Ų63.440%0.39532%0.321SS..EExtended strand (participates in β ladder)trans-121.4125177.6-54.2-87.8000108.8H11 R18 R20H11-F13 HydrophobicContact CB-CE2 4Å; H11-F13 HydrophobicContact CB-CZ 4.19Å; F13-R18 HydrophobicContact CB-CB 4.21Å; F13-R18 HydrophobicContact CD2-CB 4.42Å; F13-R18 HydrophobicContact CD2-CG 4.13Å; F13-R18 PolarHBondContact N-O 3.46Å; F13-R18 PolarHBondContact O-N 2.94Å; F13-R20 HydrophobicContact CE2-CB 4.35Å
14N90.1Very high95.8Very high137 Ų13762.6 Ų62.673%0.73331%0.313SS*.THydrogen-bonded Turntrans5159.2-174.2-57.8-22.4000111.9T16 E17N14-T16 PolarHBondContact O-N 2.78Å; N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 WeakPolarHBondContact CB-OE2 3.4Å; N14-E17 PolarHBondContact ND2-OE2 3.1Å; N14-E17 PolarHBondContact O-N 3.38Å
15G87.4Confident95.9Very high29 Ų2960.7 Ų60.730%0.29930%0.302SS..THydrogen-bonded Turntrans66.7-124.5-171.400000110.9F12F12-G15 WeakPolarHBondContact CB-O 3.42Å
16T92.4Very high96Very high62 Ų6257.1 Ų57.138%0.3829%0.289SS..THydrogen-bonded Turntrans-1029.4-179.160.50000114.3F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.47Å; N14-T16 PolarHBondContact O-N 2.78Å; T16-R75 PolarHBondContact O-NE 2.94Å; T16-Y78 HydrophobicContact CG2-CD1 3.28Å; T16-Y78 HydrophobicContact CG2-CE1 3.61Å; T16-Y78 HydrophobicContact CG2-CG 3.83Å
17E92.1Very high95.9Very high149 Ų14956.1 Ų56.170%0.69628%0.276SS*.THydrogen-bonded Turntrans-56.7-54.1179.9-174.7-174.9179.300110.4N14N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 WeakPolarHBondContact CB-OE2 3.4Å; N14-E17 PolarHBondContact ND2-OE2 3.1Å; N14-E17 PolarHBondContact O-N 3.38Å
18R95.8Very high95.8Very high139 Ų13958 Ų5853%0.52529%0.285SS..EExtended strand (participates in β ladder)trans-121.4127.5170.6-179.5-179.1177.8-172.9-0.7109.9F13 D38F13-R18 HydrophobicContact CB-CB 4.21Å; F13-R18 HydrophobicContact CD2-CB 4.42Å; F13-R18 HydrophobicContact CD2-CG 4.13Å; F13-R18 PolarHBondContact N-O 3.46Å; F13-R18 PolarHBondContact O-N 2.94Å; R18-D38 IonicContact CZ-OD2 3.29Å; R18-D38 IonicContact NH2-OD2 3.88Å; R18-D38 PolarHBondContact NH2-OD2 2.76Å
19V97.4Very high95.6Very high8 Ų862.5 Ų62.55%0.04830%0.3CS..EExtended strand (participates in β ladder)trans-128130.8179.4-176.60000108.4H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.35Å; F12-V19 HydrophobicContact CD1-CB 4.47Å; F12-V19 HydrophobicContact CD1-CG1 4.04Å; F12-V19 HydrophobicContact CD1-CG2 3.71Å; F12-V19 HydrophobicContact CE1-CG1 3.83Å; F12-V19 HydrophobicContact CE1-CG2 3.99Å; F12-V19 HydrophobicContact CZ-CG1 4.49Å; V19-V70 HydrophobicContact CB-CG1 3.73Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; V19-V70 WeakPolarHBondContact O-CG1 3.33Å; V19-C74 HydrophobicContact CG1-CB 3.53Å; V19-R75 HydrophobicContact CG2-CG 3.93Å
20R98.3Very high95.6Very high65 Ų6566 Ų6625%0.24532%0.316CS..EExtended strand (participates in β ladder)trans-116.8127.5174.9-179.9-179.7178.1-1603.7109.7H11 F13 L22 D36 S37H11-R20 HydrophobicContact CB-CB 4.29Å; H11-R20 PolarHBondContact N-O 3.21Å; H11-R20 PolarHBondContact O-N 3.19Å; F13-R20 HydrophobicContact CE2-CB 4.35Å; R20-L22 HydrophobicContact CG-CD2 4.49Å; R20-D36 IonicContact CZ-OD1 3.35Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 3.31Å; R20-D36 PolarHBondContact NE-OD1 3.12Å; R20-D36 IonicContact NE-OD2 3.75Å; R20-D36 PolarHBondContact NE-OD2 2.98Å; R20-D36 IonicContact NH2-OD1 3.89Å; R20-D36 IonicContact NH2-OD2 3.38Å; R20-D36 PolarHBondContact NH2-OD2 3.25Å; R20-S37 WeakPolarHBondContact CA-OG 3.21Å
21Y98.6Very high95.6Very high2 Ų265.4 Ų65.41%0.00831%0.31CS..EExtended strand (participates in β ladder)trans-101.4129174.3173.8-109.9000109.8S8 E9 D23 F35 S37 K66 R69 Y73S8-Y21 PolarHBondContact OG-OH 3.29Å; S8-Y21 VanDerWaalsContact OG-OH 3.1Å; E9-Y21 WeakPolarHBondContact O-CA 3.1Å; E9-Y21 WeakPolarHBondContact O-CD2 3.38Å; Y21-D23 HydrophobicContact CE1-CB 3.94Å; Y21-F35 AromaticContact CD1-CD1 3.96Å; Y21-F35 HydrophobicContact CD1-CD1 3.96Å; Y21-F35 HydrophobicContact CD1-CE1 4.09Å; Y21-F35 HydrophobicContact CE1-CD1 4.15Å; Y21-S37 PolarHBondContact N-OG 2.96Å; Y21-S37 PolarHBondContact O-N 3.21Å; Y21-S37 PolarHBondContact O-OG 3.25Å; Y21-K66 HydrophobicContact CE1-CD 4.09Å; Y21-R69 HydrophobicContact CD1-CB 3.47Å; Y21-R69 VanDerWaalsContact CD1-CB 3.47Å; Y21-R69 HydrophobicContact CD1-CG 4.17Å; Y21-R69 HydrophobicContact CD2-CB 4.05Å; Y21-R69 HydrophobicContact CE1-CB 3.51Å; Y21-R69 HydrophobicContact CE1-CG 3.69Å; Y21-R69 HydrophobicContact CE2-CB 4.09Å; Y21-R69 HydrophobicContact CE2-CG 4.49Å; Y21-R69 HydrophobicContact CG-CB 3.74Å; Y21-Y73 HydrophobicContact CD2-CD1 4.47Å; Y21-Y73 HydrophobicContact CE2-CD1 4.22Å; Y21-Y73 HydrophobicContact CE2-CE1 4.48Å
22L98.6Very high95.6Very high8 Ų863 Ų634%0.04230%0.299CS..EExtended strand (participates in β ladder)trans-119.1133.7173-63.8175.3000109.4S8 E9 R20 R24 F35 D36S8-L22 CarbonylContact C-O 3.57Å; S8-L22 WeakPolarHBondContact CA-O 3.45Å; E9-L22 HydrophobicContact CB-CB 4.24Å; E9-L22 PolarHBondContact N-O 3.26Å; E9-L22 PolarHBondContact O-N 2.92Å; R20-L22 HydrophobicContact CG-CD2 4.49Å; L22-R24 HydrophobicContact CB-CG 4.25Å; L22-F35 WeakPolarHBondContact CA-O 3.35Å; L22-D36 HydrophobicContact CD2-CB 3.83Å
23D98.5Very high95.9Very high2 Ų259.6 Ų59.61%0.01128%0.284CS..EExtended strand (participates in β ladder)trans-123.5110.4169-165.743.2000108.5T7 S8 Y21 Y25 R34 F35 K66T7-D23 CarbonylContact O-C 3.51Å; T7-D23 WeakPolarHBondContact O-CA 3.47Å; S8-D23 PolarHBondContact OG-OD1 3.19Å; Y21-D23 HydrophobicContact CE1-CB 3.94Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.19Å; D23-Y25 PolarHBondContact OD2-OH 2.93Å; D23-R34 CarbonylContact O-C 3.46Å; D23-R34 VanDerWaalsContact O-CA 3.29Å; D23-R34 WeakPolarHBondContact O-CA 3.42Å; D23-F35 HydrophobicContact CB-CB 4.09Å; D23-F35 PolarHBondContact N-O 3.38Å; D23-F35 PolarHBondContact O-N 3.44Å; D23-K66 IonicContact OD1-NZ 3.37Å; D23-K66 IonicContact OD2-NZ 3.64Å; D23-K66 PolarHBondContact OD2-NZ 3.42Å
24R98.6Very high96.1Very high56 Ų5658.7 Ų58.721%0.21128%0.278CS..EExtended strand (participates in β ladder)trans-120.8140-167.4-55.8171.171.1-161.7-1.2110S6 T7 E9 L22 F26 E31 R34S6-R24 CarbonylContact C-O 3.51Å; S6-R24 WeakPolarHBondContact CA-O 3.1Å; S6-R24 VanDerWaalsContact CB-O 3.23Å; S6-R24 WeakPolarHBondContact CB-O 3.42Å; T7-R24 PolarHBondContact N-O 3.17Å; T7-R24 PolarHBondContact O-N 3.47Å; E9-R24 WeakPolarHBondContact OE1-CD 3.43Å; E9-R24 IonicContact OE1-NH1 3.68Å; E9-R24 PolarHBondContact OE1-NH1 3.36Å; L22-R24 HydrophobicContact CB-CG 4.25Å; R24-F26 HydrophobicContact CB-CD2 4.42Å; R24-F26 HydrophobicContact CB-CE2 3.57Å; R24-F26 HydrophobicContact CB-CZ 3.97Å; R24-E31 WeakPolarHBondContact CG-OE1 3.39Å; R24-E31 IonicContact CZ-OE1 3.47Å; R24-E31 IonicContact CZ-OE2 3.88Å; R24-E31 VanDerWaalsContact NE-CD 3.27Å; R24-E31 IonicContact NE-OE1 2.81Å; R24-E31 PolarHBondContact NE-OE1 3.44Å; R24-E31 IonicContact NE-OE2 3.73Å; R24-E31 PolarHBondContact NE-OE2 2.88Å; R24-E31 IonicContact NH2-OE1 2.71Å; R24-E31 IonicContact NH2-OE2 3.68Å; R24-E31 PolarHBondContact NH2-OE2 3.17Å; R24-R34 HydrophobicContact CG-CB 4.37Å; R24-R34 HydrophobicContact CG-CG 4.05Å
25Y98.2Very high96.6Very high49 Ų4952.2 Ų52.219%0.19224%0.243CC..EExtended strand (participates in β ladder)trans-118.7133.5-177.6-63.5-99.2000109D23 E31 N32 V33 F42 W56D23-Y25 WeakPolarHBondContact OD2-CE2 3.19Å; D23-Y25 PolarHBondContact OD2-OH 2.93Å; Y25-E31 CarbonylContact O-C 3.58Å; Y25-E31 WeakPolarHBondContact O-CA 3.03Å; Y25-N32 VanDerWaalsContact CB-OD1 3.3Å; Y25-N32 WeakPolarHBondContact CB-OD1 3.38Å; Y25-N32 PolarHBondContact O-N 2.95Å; Y25-N32 PolarHBondContact O-OD1 3.1Å; Y25-V33 HydrophobicContact CD2-CB 4.4Å; Y25-V33 PolarHBondContact N-O 2.95Å; Y25-F42 HydrophobicContact CE2-CE1 4.03Å; Y25-W56 AromaticContact CD1-CH2 3.76Å; Y25-W56 HydrophobicContact CD1-CH2 3.76Å; Y25-W56 HydrophobicContact CD1-CZ3 4.41Å; Y25-W56 AromaticContact CD2-CH2 3.94Å; Y25-W56 HydrophobicContact CD2-CH2 3.94Å; Y25-W56 AromaticContact CD2-CZ3 3.74Å; Y25-W56 HydrophobicContact CD2-CZ3 3.74Å; Y25-W56 AromaticContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CZ2 4.36Å; Y25-W56 HydrophobicContact CE1-CZ3 4.33Å; Y25-W56 AromaticContact CE2-CH2 3.91Å; Y25-W56 HydrophobicContact CE2-CH2 3.91Å; Y25-W56 AromaticContact CE2-CZ3 3.7Å; Y25-W56 HydrophobicContact CE2-CZ3 3.7Å; Y25-W56 AromaticContact CG-CH2 3.89Å; Y25-W56 HydrophobicContact CG-CH2 3.89Å; Y25-W56 HydrophobicContact CG-CZ3 4.14Å; Y25-W56 AromaticContact CZ-CH2 3.78Å
26F98Very high97.1Very high16 Ų1651.7 Ų51.77%0.0723%0.234CC..EExtended strand (participates in β ladder)trans-128.5131.6-172-62.7-95.6000111.4E4 Y5 T7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.48Å; E4-F26 VanDerWaalsContact CD-O 3.3Å; Y5-F26 HydrophobicContact CD1-CB 3.78Å; Y5-F26 HydrophobicContact CD2-CB 4.23Å; Y5-F26 AromaticContact CD2-CD2 3.81Å; Y5-F26 HydrophobicContact CD2-CD2 3.81Å; Y5-F26 HydrophobicContact CD2-CG 4.26Å; Y5-F26 HydrophobicContact CE1-CB 3.41Å; Y5-F26 VanDerWaalsContact CE1-CB 3.41Å; Y5-F26 HydrophobicContact CE1-CD2 4.46Å; Y5-F26 AromaticContact CE1-CG 3.96Å; Y5-F26 HydrophobicContact CE1-CG 3.96Å; Y5-F26 HydrophobicContact CE2-CB 3.88Å; Y5-F26 HydrophobicContact CE2-CD1 4.3Å; Y5-F26 AromaticContact CE2-CD2 3.33Å; Y5-F26 HydrophobicContact CE2-CD2 3.33Å; Y5-F26 AromaticContact CE2-CE2 3.84Å; Y5-F26 HydrophobicContact CE2-CE2 3.84Å; Y5-F26 AromaticContact CE2-CG 3.59Å; Y5-F26 HydrophobicContact CE2-CG 3.59Å; Y5-F26 HydrophobicContact CE2-CZ 4.5Å; Y5-F26 HydrophobicContact CG-CB 4.18Å; Y5-F26 VanDerWaalsContact CZ-CB 3.45Å; Y5-F26 AromaticContact CZ-CD1 3.88Å; Y5-F26 AromaticContact CZ-CD2 3.71Å; Y5-F26 AromaticContact CZ-CG 3.42Å; Y5-F26 VanDerWaalsContact CZ-CG 3.42Å; Y5-F26 PolarHBondContact N-O 3.01Å; Y5-F26 VanDerWaalsContact N-O 3.11Å; Y5-F26 PolarHBondContact O-N 3.3Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.5Å; Y5-F26 WeakPolarHBondContact OH-CG 3.47Å; T7-F26 HydrophobicContact CG2-CE2 3.96Å; R24-F26 HydrophobicContact CB-CD2 4.42Å; R24-F26 HydrophobicContact CB-CE2 3.57Å; R24-F26 HydrophobicContact CB-CZ 3.97Å; F26-E30 CarbonylContact C-O 3.58Å; F26-E30 VanDerWaalsContact CA-O 3.29Å; F26-E30 WeakPolarHBondContact CA-O 3.42Å; F26-E31 HydrophobicContact CD1-CB 3.84Å; F26-E31 HydrophobicContact CE1-CB 3.68Å; F26-E31 HydrophobicContact CE1-CG 4.23Å; F26-E31 HydrophobicContact CZ-CB 4.4Å; F26-E31 HydrophobicContact CZ-CG 4.49Å
27H95.7Very high97.4Very high49 Ų4950 Ų5023%0.22722%0.224CC..EExtended strand (participates in β ladder)trans-116.7115.3174.3-170.385.2000109.6F2 E4 Q29 E30 L48F2-H27 AromaticContact CE2-CE1 2.95Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.35Å; F2-H27 AromaticContact CE2-ND1 3.67Å; F2-H27 AromaticContact CE2-NE2 3.56Å; F2-H27 AromaticContact CZ-CE1 3.21Å; F2-H27 WeakPolarHBondContact CZ-CE1 3.38Å; F2-H27 AromaticContact CZ-ND1 3.5Å; E4-H27 IonicContact OE2-CE1 3.87Å; E4-H27 IonicContact OE2-CG 3.43Å; E4-H27 IonicContact OE2-ND1 3.9Å; E4-H27 PolarHBondContact OE2-ND1 3.34Å; H27-Q29 PolarHBondContact O-N 2.89Å; H27-E30 PolarHBondContact N-O 3.15Å; H27-E30 WeakPolarHBondContact O-CB 3.44Å; H27-E30 PolarHBondContact O-N 2.89Å; H27-L48 HydrophobicContact CB-CD2 4.39Å
28N95.2Very high97.7Very high75 Ų7546.8 Ų46.840%0.40121%0.212SC..THydrogen-bonded Turntrans49.544.7-176.8-60.9-46.4000113.2F2 L3 E30F2-N28 WeakPolarHBondContact CA-OD1 3.43Å; L3-N28 PolarHBondContact N-OD1 2.84Å; L3-N28 PolarHBondContact O-N 2.81Å; N28-E30 PolarHBondContact O-N 2.91Å
29Q94.3Very high97.8Very high153 Ų15344 Ų4472%0.71521%0.211SC*.THydrogen-bonded Turntrans72.8-1.5-178.3-48.4171.424.500115.2L3 H27L3-Q29 HydrophobicContact CD2-CG 4.4Å; H27-Q29 PolarHBondContact O-N 2.89Å
30E96.9Very high97.8Very high122 Ų12244.1 Ų44.157%0.5721%0.213SC*.EExtended strand (participates in β ladder)trans-94.9126.4173.2-170.9176-179.400110.1F26 H27 N28 N32 T46F26-E30 CarbonylContact C-O 3.58Å; F26-E30 VanDerWaalsContact CA-O 3.29Å; F26-E30 WeakPolarHBondContact CA-O 3.42Å; H27-E30 PolarHBondContact N-O 3.15Å; H27-E30 WeakPolarHBondContact O-CB 3.44Å; H27-E30 PolarHBondContact O-N 2.89Å; N28-E30 PolarHBondContact O-N 2.91Å; E30-N32 PolarHBondContact O-N 2.82Å; E30-T46 HydrophobicContact CG-CG2 4.07Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.41Å
31E98.1Very high97.8Very high22 Ų2243.6 Ų43.610%0.10321%0.213CC..EExtended strand (participates in β ladder)trans-69.7123.6175.3-175.1178.8-165.900109.6R24 Y25 F26 R34 V45 T46R24-E31 WeakPolarHBondContact CG-OE1 3.39Å; R24-E31 IonicContact CZ-OE1 3.47Å; R24-E31 IonicContact CZ-OE2 3.88Å; R24-E31 VanDerWaalsContact NE-CD 3.27Å; R24-E31 IonicContact NE-OE1 2.81Å; R24-E31 PolarHBondContact NE-OE1 3.44Å; R24-E31 IonicContact NE-OE2 3.73Å; R24-E31 PolarHBondContact NE-OE2 2.88Å; R24-E31 IonicContact NH2-OE1 2.71Å; R24-E31 IonicContact NH2-OE2 3.68Å; R24-E31 PolarHBondContact NH2-OE2 3.17Å; Y25-E31 CarbonylContact O-C 3.58Å; Y25-E31 WeakPolarHBondContact O-CA 3.03Å; F26-E31 HydrophobicContact CD1-CB 3.84Å; F26-E31 HydrophobicContact CE1-CB 3.68Å; F26-E31 HydrophobicContact CE1-CG 4.23Å; F26-E31 HydrophobicContact CZ-CB 4.4Å; F26-E31 HydrophobicContact CZ-CG 4.49Å; E31-R34 WeakPolarHBondContact OE1-CB 3.34Å; E31-R34 WeakPolarHBondContact OE1-CD 3.46Å; E31-R34 IonicContact OE1-CZ 3.94Å; E31-R34 IonicContact OE1-NE 3.36Å; E31-R34 PolarHBondContact OE1-NE 3.31Å; E31-R34 IonicContact OE1-NH1 2.63Å; E31-R34 IonicContact OE1-NH2 3.89Å; E31-R34 IonicContact OE2-CZ 2.74Å; E31-R34 IonicContact OE2-NH1 2.64Å; E31-R34 IonicContact OE2-NH2 3.12Å; E31-V45 HydrophobicContact CB-CG1 4.35Å; E31-V45 HydrophobicContact CG-CB 4.23Å; E31-V45 HydrophobicContact CG-CG1 4.38Å; E31-V45 HydrophobicContact CG-CG2 3.87Å; E31-V45 WeakPolarHBondContact O-CB 3.01Å; E31-V45 WeakPolarHBondContact O-CG1 3.34Å; E31-T46 WeakPolarHBondContact O-CG2 3.39Å
32N97.8Very high97.8Very high17 Ų1743.6 Ų43.69%0.09121%0.213CC..EExtended strand (participates in β ladder)trans-106.2-34-17961.214.2000112.9Y25 E30 A44 V45 T46 G49Y25-N32 VanDerWaalsContact CB-OD1 3.3Å; Y25-N32 WeakPolarHBondContact CB-OD1 3.38Å; Y25-N32 PolarHBondContact O-N 2.95Å; Y25-N32 PolarHBondContact O-OD1 3.1Å; E30-N32 PolarHBondContact O-N 2.82Å; N32-A44 WeakPolarHBondContact O-CA 3.23Å; N32-V45 PolarHBondContact O-N 3.29Å; N32-T46 WeakPolarHBondContact CA-OG1 3.42Å; N32-T46 PolarHBondContact O-N 2.96Å; N32-G49 WeakPolarHBondContact O-CA 3.33Å
33V98.6Very high97.8Very high1 Ų150.4 Ų50.41%0.00624%0.238CC..EExtended strand (participates in β ladder)trans-143.8145.7-179.1-172.60000110.3Y25 F42 R43 G49 A52 A53 W56Y25-V33 HydrophobicContact CD2-CB 4.4Å; Y25-V33 PolarHBondContact N-O 2.95Å; V33-F42 HydrophobicContact CG1-CB 4.22Å; V33-F42 HydrophobicContact CG1-CD1 4.03Å; V33-R43 WeakPolarHBondContact CA-O 3.29Å; V33-G49 VanDerWaalsContact CG2-O 3.28Å; V33-G49 WeakPolarHBondContact CG2-O 3.44Å; V33-A52 HydrophobicContact CG2-CB 4.06Å; V33-A53 HydrophobicContact CG1-CB 4.16Å; V33-W56 HydrophobicContact CB-CZ3 3.98Å; V33-W56 HydrophobicContact CG1-CE3 3.87Å; V33-W56 HydrophobicContact CG1-CZ3 3.55Å; V33-W56 HydrophobicContact CG2-CZ3 4.42Å
34R98.6Very high97.8Very high72 Ų7252.2 Ų52.227%0.27225%0.254SS..EExtended strand (participates in β ladder)trans-143.1135.7176.316817241.5-160-16.8112.2D23 R24 E31 F42 R43 V45D23-R34 CarbonylContact O-C 3.46Å; D23-R34 VanDerWaalsContact O-CA 3.29Å; D23-R34 WeakPolarHBondContact O-CA 3.42Å; R24-R34 HydrophobicContact CG-CB 4.37Å; R24-R34 HydrophobicContact CG-CG 4.05Å; E31-R34 WeakPolarHBondContact OE1-CB 3.34Å; E31-R34 WeakPolarHBondContact OE1-CD 3.46Å; E31-R34 IonicContact OE1-CZ 3.94Å; E31-R34 IonicContact OE1-NE 3.36Å; E31-R34 PolarHBondContact OE1-NE 3.31Å; E31-R34 IonicContact OE1-NH1 2.63Å; E31-R34 IonicContact OE1-NH2 3.89Å; E31-R34 IonicContact OE2-CZ 2.74Å; E31-R34 IonicContact OE2-NH1 2.64Å; E31-R34 IonicContact OE2-NH2 3.12Å; R34-F42 CarbonylContact O-C 3.57Å; R34-F42 WeakPolarHBondContact O-CA 3.44Å; R34-R43 PolarHBondContact N-O 2.86Å; R34-R43 PolarHBondContact O-N 2.04Å; R34-V45 HydrophobicContact CB-CG2 4.22Å
35F98.8Very high97.8Very high0 Ų052.5 Ų52.50%026%0.262CS..EExtended strand (participates in β ladder)trans-92136.2155.9-177.4-89.5000109.6Y21 L22 D23 G40 E41 F42 L63 K66 R67Y21-F35 AromaticContact CD1-CD1 3.96Å; Y21-F35 HydrophobicContact CD1-CD1 3.96Å; Y21-F35 HydrophobicContact CD1-CE1 4.09Å; Y21-F35 HydrophobicContact CE1-CD1 4.15Å; L22-F35 WeakPolarHBondContact CA-O 3.35Å; D23-F35 HydrophobicContact CB-CB 4.09Å; D23-F35 PolarHBondContact N-O 3.38Å; D23-F35 PolarHBondContact O-N 3.44Å; F35-G40 VanDerWaalsContact CE2-C 3.47Å; F35-E41 VanDerWaalsContact CD2-C 3.49Å; F35-F42 HydrophobicContact CB-CD1 3.67Å; F35-F42 HydrophobicContact CB-CE1 3.62Å; F35-F42 HydrophobicContact CB-CE2 4.45Å; F35-F42 HydrophobicContact CB-CG 4.17Å; F35-F42 HydrophobicContact CB-CZ 4.03Å; F35-F42 AromaticContact CD2-CD2 3.98Å; F35-F42 HydrophobicContact CD2-CD2 3.98Å; F35-F42 AromaticContact CD2-CE2 3.98Å; F35-F42 HydrophobicContact CD2-CE2 3.98Å; F35-F42 HydrophobicContact CD2-CG 4.29Å; F35-F42 HydrophobicContact CD2-CZ 4.32Å; F35-F42 HydrophobicContact CG-CZ 4.49Å; F35-L63 HydrophobicContact CD2-CD1 4.48Å; F35-L63 HydrophobicContact CE2-CD1 4.1Å; F35-K66 HydrophobicContact CD1-CB 4.05Å; F35-K66 HydrophobicContact CD2-CB 3.83Å; F35-K66 HydrophobicContact CD2-CG 4.46Å; F35-K66 HydrophobicContact CE1-CB 3.82Å; F35-K66 WeakPolarHBondContact CE1-O 3.07Å; F35-K66 HydrophobicContact CE2-CB 3.58Å; F35-K66 HydrophobicContact CG-CB 4.06Å; F35-K66 HydrophobicContact CZ-CB 3.59Å; F35-R67 HydrophobicContact CE2-CG 4.46Å; F35-R67 HydrophobicContact CZ-CG 3.94Å
36D98.6Very high97.8Very high19 Ų1951.6 Ų51.610%0.10226%0.261CS..EExtended strand (participates in β ladder)trans-128.2122.6174.2-175.1-9.7000109.2R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.35Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 3.31Å; R20-D36 PolarHBondContact NE-OD1 3.12Å; R20-D36 IonicContact NE-OD2 3.75Å; R20-D36 PolarHBondContact NE-OD2 2.98Å; R20-D36 IonicContact NH2-OD1 3.89Å; R20-D36 IonicContact NH2-OD2 3.38Å; R20-D36 PolarHBondContact NH2-OD2 3.25Å; L22-D36 HydrophobicContact CD2-CB 3.83Å; D36-D38 PolarHBondContact O-N 3.28Å; D36-D38 PolarHBondContact OD1-N 3.43Å; D36-V39 HydrophobicContact CB-CB 4.27Å; D36-V39 HydrophobicContact CB-CG2 3.97Å; D36-V39 CarbonylContact O-C 3.55Å; D36-V39 PolarHBondContact O-N 3.03Å; D36-G40 PolarHBondContact O-N 3.35Å
37S98.4Very high97.7Very high25 Ų2557.1 Ų57.118%0.17529%0.287CS..THydrogen-bonded Turntrans-61.4-27.8-179.561.90000113.6R20 Y21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.21Å; Y21-S37 PolarHBondContact N-OG 2.96Å; Y21-S37 PolarHBondContact O-N 3.21Å; Y21-S37 PolarHBondContact O-OG 3.25Å; S37-V39 PolarHBondContact O-N 3.04Å; S37-V70 VanDerWaalsContact CB-CG2 3.42Å
38D98.1Very high97.7Very high83 Ų8360 Ų6044%0.44430%0.304SS..THydrogen-bonded Turntrans-71.3-21.6177.3-749000111.3R18 D36R18-D38 IonicContact CZ-OD2 3.29Å; R18-D38 IonicContact NH2-OD2 3.88Å; R18-D38 PolarHBondContact NH2-OD2 2.76Å; D36-D38 PolarHBondContact O-N 3.28Å; D36-D38 PolarHBondContact OD1-N 3.43Å
39V98.3Very high97.8Very high81 Ų8156.6 Ų56.649%0.49129%0.286SS..THydrogen-bonded Turntrans-98.1-36.8175.8-172.50000111.2D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.27Å; D36-V39 HydrophobicContact CB-CG2 3.97Å; D36-V39 CarbonylContact O-C 3.55Å; D36-V39 PolarHBondContact O-N 3.03Å; S37-V39 PolarHBondContact O-N 3.04Å; V39-E41 HydrophobicContact CG1-CG 4.02Å
40G98.2Very high98Very high9 Ų954.8 Ų54.89%0.09327%0.273CS..THydrogen-bonded Turntrans82.815.5177.800000115.1F35 D36 R67F35-G40 VanDerWaalsContact CE2-C 3.47Å; D36-G40 PolarHBondContact O-N 3.35Å; G40-R67 VanDerWaalsContact O-CZ 3.32Å; G40-R67 PolarHBondContact O-NE 3.23Å; G40-R67 PolarHBondContact O-NH2 3.32Å
41E98.6Very high98.1Very high55 Ų5553.2 Ų53.226%0.25727%0.273SS..EExtended strand (participates in β ladder)trans-154.8168.5177.468.6-174.1-170.900113.3F35 V39 R43 L63F35-E41 VanDerWaalsContact CD2-C 3.49Å; V39-E41 HydrophobicContact CG1-CG 4.02Å; E41-R43 IonicContact OE1-CZ 2.63Å; E41-R43 IonicContact OE1-NE 3.9Å; E41-R43 PolarHBondContact OE1-NE 2.97Å; E41-R43 IonicContact OE1-NH2 3.77Å; E41-R43 PolarHBondContact OE1-NH2 2.71Å; E41-L63 HydrophobicContact CB-CD1 4.06Å
42F98.7Very high98.1Very high2 Ų253.6 Ų53.61%0.00928%0.28CS..EExtended strand (participates in β ladder)trans-78.4134.9173.8-67.8-91.3000110.8Y25 V33 R34 F35 A53 W56 N57 L62 L63 K66Y25-F42 HydrophobicContact CE2-CE1 4.03Å; V33-F42 HydrophobicContact CG1-CB 4.22Å; V33-F42 HydrophobicContact CG1-CD1 4.03Å; R34-F42 CarbonylContact O-C 3.57Å; R34-F42 WeakPolarHBondContact O-CA 3.44Å; F35-F42 HydrophobicContact CB-CD1 3.67Å; F35-F42 HydrophobicContact CB-CE1 3.62Å; F35-F42 HydrophobicContact CB-CE2 4.45Å; F35-F42 HydrophobicContact CB-CG 4.17Å; F35-F42 HydrophobicContact CB-CZ 4.03Å; F35-F42 AromaticContact CD2-CD2 3.98Å; F35-F42 HydrophobicContact CD2-CD2 3.98Å; F35-F42 AromaticContact CD2-CE2 3.98Å; F35-F42 HydrophobicContact CD2-CE2 3.98Å; F35-F42 HydrophobicContact CD2-CG 4.29Å; F35-F42 HydrophobicContact CD2-CZ 4.32Å; F35-F42 HydrophobicContact CG-CZ 4.49Å; F42-A53 HydrophobicContact CB-CB 4.28Å; F42-W56 HydrophobicContact CB-CE3 4.47Å; F42-W56 HydrophobicContact CD1-CD2 4.4Å; F42-W56 AromaticContact CD1-CE3 3.39Å; F42-W56 HydrophobicContact CD1-CE3 3.39Å; F42-W56 AromaticContact CD1-CZ3 3.91Å; F42-W56 HydrophobicContact CD1-CZ3 3.91Å; F42-W56 HydrophobicContact CD2-CB 3.64Å; F42-W56 HydrophobicContact CD2-CE3 4.44Å; F42-W56 HydrophobicContact CE1-CD2 4.32Å; F42-W56 AromaticContact CE1-CE3 3.53Å; F42-W56 HydrophobicContact CE1-CE3 3.53Å; F42-W56 AromaticContact CE1-CZ3 3.94Å; F42-W56 HydrophobicContact CE1-CZ3 3.94Å; F42-W56 HydrophobicContact CE2-CB 3.84Å; F42-W56 HydrophobicContact CG-CB 4.06Å; F42-W56 AromaticContact CG-CE3 3.87Å; F42-W56 HydrophobicContact CG-CE3 3.87Å; F42-W56 HydrophobicContact CZ-CB 4.4Å; F42-W56 HydrophobicContact CZ-CE3 4.14Å; F42-N57 WeakPolarHBondContact CB-OD1 3.2Å; F42-N57 PolarHBondContact N-OD1 3.38Å; F42-N57 PolarHBondContact O-ND2 3.24Å; F42-L62 HydrophobicContact CE2-CD2 4.28Å; F42-L62 HydrophobicContact CE2-CG 4.36Å; F42-L63 HydrophobicContact CD2-CD1 4.1Å; F42-L63 HydrophobicContact CE2-CD1 4.43Å; F42-K66 HydrophobicContact CE2-CG 4.07Å; F42-K66 HydrophobicContact CZ-CD 4.12Å; F42-K66 HydrophobicContact CZ-CG 3.88Å
43R98.6Very high98.1Very high150 Ų15053.1 Ų53.157%0.56628%0.278SS*.EExtended strand (participates in β ladder)trans-124.6131.8173.6-70.3-69.1-178.3148.7-3.7109.4V33 R34 E41 V45V33-R43 WeakPolarHBondContact CA-O 3.29Å; R34-R43 PolarHBondContact N-O 2.86Å; R34-R43 PolarHBondContact O-N 2.04Å; E41-R43 IonicContact OE1-CZ 2.63Å; E41-R43 IonicContact OE1-NE 3.9Å; E41-R43 PolarHBondContact OE1-NE 2.97Å; E41-R43 IonicContact OE1-NH2 3.77Å; E41-R43 PolarHBondContact OE1-NH2 2.71Å; R43-V45 PolarHBondContact O-N 2.81Å
44A98.3Very high98.1Very high41 Ų4159 Ų5934%0.33931%0.305SS..EExtended strand (participates in β ladder)trans-68.1128.9168.700000109N32 R50 A53N32-A44 WeakPolarHBondContact O-CA 3.23Å; A44-R50 HydrophobicContact CB-CB 4.24Å; A44-A53 HydrophobicContact CB-CB 4.16Å
45V98.1Very high98.1Very high62 Ų6262.2 Ų62.238%0.37632%0.319SS..SBendtrans-89.5-30.8173.6179.70000109.9E31 N32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.35Å; E31-V45 HydrophobicContact CG-CB 4.23Å; E31-V45 HydrophobicContact CG-CG1 4.38Å; E31-V45 HydrophobicContact CG-CG2 3.87Å; E31-V45 WeakPolarHBondContact O-CB 3.01Å; E31-V45 WeakPolarHBondContact O-CG1 3.34Å; N32-V45 PolarHBondContact O-N 3.29Å; R34-V45 HydrophobicContact CB-CG2 4.22Å; R43-V45 PolarHBondContact O-N 2.81Å
46T97.4Very high98.1Very high29 Ų2964.8 Ų64.818%0.17833%0.328CS..SBendtrans-127.8163.4173.967.30000110.3E30 E31 N32 L48 G49E30-T46 HydrophobicContact CG-CG2 4.07Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.41Å; E31-T46 WeakPolarHBondContact O-CG2 3.39Å; N32-T46 WeakPolarHBondContact CA-OG1 3.42Å; N32-T46 PolarHBondContact O-N 2.96Å; T46-L48 PolarHBondContact O-N 3.11Å; T46-G49 PolarHBondContact O-N 2.85Å
47E96.9Very high98.1Very high133 Ų13366 Ų6662%0.62134%0.335SS*.G310 helixtrans-57.2-34.2178.1-66.4-62.7111.200112.7G49 R50E47-G49 PolarHBondContact O-N 2.88Å; E47-R50 WeakPolarHBondContact O-CB 3.41Å; E47-R50 PolarHBondContact O-N 3.31Å; E47-R50 IonicContact OE1-CZ 3.97Å; E47-R50 IonicContact OE1-NH2 3.07Å; E47-R50 PolarHBondContact OE1-NH2 2.78Å; E47-R50 IonicContact OE2-CZ 3.89Å; E47-R50 IonicContact OE2-NE 2.79Å; E47-R50 IonicContact OE2-NH1 2.64Å; E47-R50 PolarHBondContact OE2-NH1 2.81Å; E47-R50 IonicContact OE2-NH2 3.73Å; E47-R50 PolarHBondContact OE2-NH2 2.9Å
48L95.8Very high98.1Very high110 Ų11068.7 Ų68.758%0.57635%0.354SS*.G310 helixtrans-59.2-32.4177.1-176.866000112.2H27 T46 P51H27-L48 HydrophobicContact CB-CD2 4.39Å; T46-L48 PolarHBondContact O-N 3.11Å; L48-P51 WeakPolarHBondContact O-CD 3.34Å
49G97.8Very high98.2Very high2 Ų268 Ų682%0.02135%0.348CS..G310 helixtrans-81.1-12.7-178.600000115N32 V33 T46 E47 A52 A53N32-G49 WeakPolarHBondContact O-CA 3.33Å; V33-G49 VanDerWaalsContact CG2-O 3.28Å; V33-G49 WeakPolarHBondContact CG2-O 3.44Å; T46-G49 PolarHBondContact O-N 2.85Å; E47-G49 PolarHBondContact O-N 2.88Å; G49-A52 PolarHBondContact O-N 2.67Å; G49-A53 PolarHBondContact O-N 2.81Å
50R98.4Very high98.1Very high116 Ų11671.8 Ų71.844%0.43836%0.358SS..Hα-helixtrans-56.4-48.6-174.6-175.4-177.2-62162.12.1113.4A44 E47 A52 A53 E54A44-R50 HydrophobicContact CB-CB 4.24Å; E47-R50 WeakPolarHBondContact O-CB 3.41Å; E47-R50 PolarHBondContact O-N 3.31Å; E47-R50 IonicContact OE1-CZ 3.97Å; E47-R50 IonicContact OE1-NH2 3.07Å; E47-R50 PolarHBondContact OE1-NH2 2.78Å; E47-R50 IonicContact OE2-CZ 3.89Å; E47-R50 IonicContact OE2-NE 2.79Å; E47-R50 IonicContact OE2-NH1 2.64Å; E47-R50 PolarHBondContact OE2-NH1 2.81Å; E47-R50 IonicContact OE2-NH2 3.73Å; E47-R50 PolarHBondContact OE2-NH2 2.9Å; R50-A52 VanDerWaalsContact C-N 3.28Å; R50-A52 PolarHBondContact O-N 2.66Å; R50-A53 PolarHBondContact O-N 3.02Å; R50-E54 WeakPolarHBondContact CD-OE1 3.34Å; R50-E54 HydrophobicContact CG-CG 4.38Å; R50-E54 VanDerWaalsContact CG-OE1 3.26Å; R50-E54 WeakPolarHBondContact CG-OE1 3.5Å; R50-E54 WeakPolarHBondContact O-CG 3.35Å; R50-E54 PolarHBondContact O-N 2.95Å
51P98.4Very high98.1Very high89 Ų8977.8 Ų77.858%0.57839%0.388SS*.Hα-helixtrans-61.6-37.8-179.5-22.434.5000112.7L48 Y55L48-P51 WeakPolarHBondContact O-CD 3.34Å; P51-Y55 VanDerWaalsContact O-CB 3.25Å; P51-Y55 WeakPolarHBondContact O-CB 3.45Å; P51-Y55 PolarHBondContact O-N 2.89Å
52A98.1Very high98.1Very high30 Ų3077.1 Ų77.125%0.24839%0.386CS..Hα-helixtrans-69.6-43.5178.300000111.8V33 G49 R50 Y55 W56V33-A52 HydrophobicContact CG2-CB 4.06Å; G49-A52 PolarHBondContact O-N 2.67Å; R50-A52 VanDerWaalsContact C-N 3.28Å; R50-A52 PolarHBondContact O-N 2.66Å; A52-Y55 PolarHBondContact O-N 2.81Å; A52-W56 HydrophobicContact CB-CD2 4.49Å; A52-W56 HydrophobicContact CB-CE3 4.43Å; A52-W56 HydrophobicContact CB-CH2 4.27Å; A52-W56 HydrophobicContact CB-CZ2 4.29Å; A52-W56 HydrophobicContact CB-CZ3 4.34Å; A52-W56 WeakPolarHBondContact O-CB 3.42Å; A52-W56 PolarHBondContact O-N 3.32Å
53A98.6Very high98.1Very high6 Ų677.8 Ų77.85%0.0539%0.389CS..Hα-helixtrans-61.4-45.8176.800000111.9V33 F42 A44 G49 R50 N57V33-A53 HydrophobicContact CG1-CB 4.16Å; F42-A53 HydrophobicContact CB-CB 4.28Å; A44-A53 HydrophobicContact CB-CB 4.16Å; G49-A53 PolarHBondContact O-N 2.81Å; R50-A53 PolarHBondContact O-N 3.02Å; A53-N57 VanDerWaalsContact O-CB 3.28Å; A53-N57 WeakPolarHBondContact O-CB 3.34Å; A53-N57 PolarHBondContact O-N 3.45Å; A53-N57 PolarHBondContact O-ND2 2.89Å
54E98.5Very high98.1Very high124 Ų12476.6 Ų76.658%0.57939%0.39SS*.Hα-helixtrans-61.4-47.9176.6-72.4172.7-174.600111.6R50 N57 S58R50-E54 WeakPolarHBondContact CD-OE1 3.34Å; R50-E54 HydrophobicContact CG-CG 4.38Å; R50-E54 VanDerWaalsContact CG-OE1 3.26Å; R50-E54 WeakPolarHBondContact CG-OE1 3.5Å; R50-E54 WeakPolarHBondContact O-CG 3.35Å; R50-E54 PolarHBondContact O-N 2.95Å; E54-N57 PolarHBondContact O-N 3.16Å; E54-S58 PolarHBondContact O-N 2.63Å
55Y98.6Very high98Very high141 Ų14179.1 Ų79.155%0.55340%0.395SS*.Hα-helixtrans-61.6-45.9178.6177.3-115.5000112.7P51 A52 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.25Å; P51-Y55 WeakPolarHBondContact O-CB 3.45Å; P51-Y55 PolarHBondContact O-N 2.89Å; A52-Y55 PolarHBondContact O-N 2.81Å; Y55-S58 PolarHBondContact O-N 3.22Å; Y55-S58 PolarHBondContact O-OG 3.33Å; Y55-Q59 PolarHBondContact O-NE2 3.16Å
56W98.6Very high98Very high53 Ų5377.1 Ų77.120%0.20138%0.381CS..Hα-helixtrans-68.9-36.9179.1-64.7-24.6000112.6Y25 V33 F42 A52 S58 Q59 L62Y25-W56 AromaticContact CD1-CH2 3.76Å; Y25-W56 HydrophobicContact CD1-CH2 3.76Å; Y25-W56 HydrophobicContact CD1-CZ3 4.41Å; Y25-W56 AromaticContact CD2-CH2 3.94Å; Y25-W56 HydrophobicContact CD2-CH2 3.94Å; Y25-W56 AromaticContact CD2-CZ3 3.74Å; Y25-W56 HydrophobicContact CD2-CZ3 3.74Å; Y25-W56 AromaticContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CZ2 4.36Å; Y25-W56 HydrophobicContact CE1-CZ3 4.33Å; Y25-W56 AromaticContact CE2-CH2 3.91Å; Y25-W56 HydrophobicContact CE2-CH2 3.91Å; Y25-W56 AromaticContact CE2-CZ3 3.7Å; Y25-W56 HydrophobicContact CE2-CZ3 3.7Å; Y25-W56 AromaticContact CG-CH2 3.89Å; Y25-W56 HydrophobicContact CG-CH2 3.89Å; Y25-W56 HydrophobicContact CG-CZ3 4.14Å; Y25-W56 AromaticContact CZ-CH2 3.78Å; V33-W56 HydrophobicContact CB-CZ3 3.98Å; V33-W56 HydrophobicContact CG1-CE3 3.87Å; V33-W56 HydrophobicContact CG1-CZ3 3.55Å; V33-W56 HydrophobicContact CG2-CZ3 4.42Å; F42-W56 HydrophobicContact CB-CE3 4.47Å; F42-W56 HydrophobicContact CD1-CD2 4.4Å; F42-W56 AromaticContact CD1-CE3 3.39Å; F42-W56 HydrophobicContact CD1-CE3 3.39Å; F42-W56 AromaticContact CD1-CZ3 3.91Å; F42-W56 HydrophobicContact CD1-CZ3 3.91Å; F42-W56 HydrophobicContact CD2-CB 3.64Å; F42-W56 HydrophobicContact CD2-CE3 4.44Å; F42-W56 HydrophobicContact CE1-CD2 4.32Å; F42-W56 AromaticContact CE1-CE3 3.53Å; F42-W56 HydrophobicContact CE1-CE3 3.53Å; F42-W56 AromaticContact CE1-CZ3 3.94Å; F42-W56 HydrophobicContact CE1-CZ3 3.94Å; F42-W56 HydrophobicContact CE2-CB 3.84Å; F42-W56 HydrophobicContact CG-CB 4.06Å; F42-W56 AromaticContact CG-CE3 3.87Å; F42-W56 HydrophobicContact CG-CE3 3.87Å; F42-W56 HydrophobicContact CZ-CB 4.4Å; F42-W56 HydrophobicContact CZ-CE3 4.14Å; A52-W56 HydrophobicContact CB-CD2 4.49Å; A52-W56 HydrophobicContact CB-CE3 4.43Å; A52-W56 HydrophobicContact CB-CH2 4.27Å; A52-W56 HydrophobicContact CB-CZ2 4.29Å; A52-W56 HydrophobicContact CB-CZ3 4.34Å; A52-W56 WeakPolarHBondContact O-CB 3.42Å; A52-W56 PolarHBondContact O-N 3.32Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 3.38Å; W56-Q59 PolarHBondContact O-N 3.27Å; W56-Q59 VanDerWaalsContact O-N 3.15Å; W56-L62 HydrophobicContact CB-CD2 3.86Å; W56-L62 HydrophobicContact CG-CD2 3.98Å
57N98.6Very high98.1Very high44 Ų4481.4 Ų81.424%0.23539%0.394CS..Hα-helixtrans-68.1-26.3175.2-72.7-23000112.9F42 A53 E54 Q59 L63F42-N57 WeakPolarHBondContact CB-OD1 3.2Å; F42-N57 PolarHBondContact N-OD1 3.38Å; F42-N57 PolarHBondContact O-ND2 3.24Å; A53-N57 VanDerWaalsContact O-CB 3.28Å; A53-N57 WeakPolarHBondContact O-CB 3.34Å; A53-N57 PolarHBondContact O-N 3.45Å; A53-N57 PolarHBondContact O-ND2 2.89Å; E54-N57 PolarHBondContact O-N 3.16Å; N57-Q59 PolarHBondContact O-N 3.4Å; N57-L63 WeakPolarHBondContact OD1-CD1 3.44Å
58S98.4Very high98.1Very high83 Ų8376.2 Ų76.258%0.5838%0.376SS*.Hα-helixtrans-70-18.8173.479.70000113.6E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 2.63Å; Y55-S58 PolarHBondContact O-N 3.22Å; Y55-S58 PolarHBondContact O-OG 3.33Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 3.38Å; S58-K60 PolarHBondContact O-N 2.63Å
59Q98.6Very high98.3Very high68 Ų6874.2 Ų74.232%0.31836%0.361SS..  trans-92.595-179.5-69.51747700110.4Y55 W56 N57 D61 L62 L63Y55-Q59 PolarHBondContact O-NE2 3.16Å; W56-Q59 PolarHBondContact O-N 3.27Å; W56-Q59 VanDerWaalsContact O-N 3.15Å; N57-Q59 PolarHBondContact O-N 3.4Å; Q59-D61 PolarHBondContact O-N 2.83Å; Q59-L62 HydrophobicContact CB-CB 3.87Å; Q59-L62 HydrophobicContact CB-CD2 4.45Å; Q59-L62 WeakPolarHBondContact O-CB 3.21Å; Q59-L62 PolarHBondContact O-N 3.39Å; Q59-L63 PolarHBondContact O-N 3.41Å
60K97.7Very high98.3Very high161 Ų16175 Ų7570%0.737%0.365SS*.Hα-helixtrans-56.6-46.6-175.3-66.6-173.7178.6-178.80113.1S58 L62 L63 E64S58-K60 PolarHBondContact O-N 2.63Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 2.91Å; K60-L63 WeakPolarHBondContact O-CB 2.95Å; K60-L63 PolarHBondContact O-N 2.99Å; K60-L63 VanDerWaalsContact O-N 3.11Å; K60-E64 WeakPolarHBondContact O-CG 3.3Å; K60-E64 PolarHBondContact O-N 3.06Å
61D98.3Very high98.2Very high135 Ų13574 Ų7472%0.72237%0.369SS*.Hα-helixtrans-61.6-38.1-178.8-57.2-11000111.9Q59 Q65Q59-D61 PolarHBondContact O-N 2.83Å; D61-Q65 VanDerWaalsContact O-CB 3.31Å; D61-Q65 WeakPolarHBondContact O-CB 3.49Å; D61-Q65 PolarHBondContact O-N 2.99Å
62L98Very high98.2Very high41 Ų4174.1 Ų74.122%0.21536%0.364CS..Hα-helixtrans-65.8-44.9175.6177.864.1000110.8F42 W56 Q59 K60 Q65 K66F42-L62 HydrophobicContact CE2-CD2 4.28Å; F42-L62 HydrophobicContact CE2-CG 4.36Å; W56-L62 HydrophobicContact CB-CD2 3.86Å; W56-L62 HydrophobicContact CG-CD2 3.98Å; Q59-L62 HydrophobicContact CB-CB 3.87Å; Q59-L62 HydrophobicContact CB-CD2 4.45Å; Q59-L62 WeakPolarHBondContact O-CB 3.21Å; Q59-L62 PolarHBondContact O-N 3.39Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 2.91Å; L62-Q65 PolarHBondContact O-N 2.91Å; L62-K66 HydrophobicContact CD1-CG 4.33Å; L62-K66 VanDerWaalsContact O-CG 3.27Å; L62-K66 WeakPolarHBondContact O-CG 3.35Å; L62-K66 PolarHBondContact O-N 3.37Å
63L98.1Very high98.1Very high16 Ų1676.5 Ų76.58%0.08437%0.368CS..Hα-helixtrans-64.3-44.2-179.2-155.666.9000111.5F35 E41 F42 N57 Q59 K60 K66 R67F35-L63 HydrophobicContact CD2-CD1 4.48Å; F35-L63 HydrophobicContact CE2-CD1 4.1Å; E41-L63 HydrophobicContact CB-CD1 4.06Å; F42-L63 HydrophobicContact CD2-CD1 4.1Å; F42-L63 HydrophobicContact CE2-CD1 4.43Å; N57-L63 WeakPolarHBondContact OD1-CD1 3.44Å; Q59-L63 PolarHBondContact O-N 3.41Å; K60-L63 WeakPolarHBondContact O-CB 2.95Å; K60-L63 PolarHBondContact O-N 2.99Å; K60-L63 VanDerWaalsContact O-N 3.11Å; L63-K66 PolarHBondContact O-N 2.77Å; L63-R67 VanDerWaalsContact O-CG 3.24Å; L63-R67 WeakPolarHBondContact O-CG 3.29Å; L63-R67 PolarHBondContact O-N 2.92Å
64E98.1Very high98.1Very high124 Ų12476.2 Ų76.258%0.57937%0.366SS*.Hα-helixtrans-63-43.5174.5-72.2-178.4-179.600111.5K60 K66 R67 G68K60-E64 WeakPolarHBondContact O-CG 3.3Å; K60-E64 PolarHBondContact O-N 3.06Å; E64-K66 VanDerWaalsContact C-N 3.32Å; E64-K66 PolarHBondContact O-N 2.76Å; E64-R67 PolarHBondContact O-N 3Å; E64-G68 PolarHBondContact O-N 2.93Å
65Q98.1Very high98Very high95 Ų9574 Ų7444%0.44435%0.352SS..Hα-helixtrans-58.7-45.1174.8-170.9-167.9100.900111.3D61 L62 G68 R69D61-Q65 VanDerWaalsContact O-CB 3.31Å; D61-Q65 WeakPolarHBondContact O-CB 3.49Å; D61-Q65 PolarHBondContact O-N 2.99Å; L62-Q65 PolarHBondContact O-N 2.91Å; Q65-G68 PolarHBondContact O-N 3.23Å; Q65-R69 WeakPolarHBondContact O-CG 3.36Å; Q65-R69 PolarHBondContact O-N 3.19Å; Q65-R69 VanDerWaalsContact OE1-NH2 3.12Å
66K98Very high97.8Very high19 Ų1972.9 Ų72.98%0.08335%0.351CS..Hα-helixtrans-66.7-39.6-179.7-70.3-75.1171.6178.70112.1Y21 D23 F35 F42 L62 L63 E64 G68 R69Y21-K66 HydrophobicContact CE1-CD 4.09Å; D23-K66 IonicContact OD1-NZ 3.37Å; D23-K66 IonicContact OD2-NZ 3.64Å; D23-K66 PolarHBondContact OD2-NZ 3.42Å; F35-K66 HydrophobicContact CD1-CB 4.05Å; F35-K66 HydrophobicContact CD2-CB 3.83Å; F35-K66 HydrophobicContact CD2-CG 4.46Å; F35-K66 HydrophobicContact CE1-CB 3.82Å; F35-K66 WeakPolarHBondContact CE1-O 3.07Å; F35-K66 HydrophobicContact CE2-CB 3.58Å; F35-K66 HydrophobicContact CG-CB 4.06Å; F35-K66 HydrophobicContact CZ-CB 3.59Å; F42-K66 HydrophobicContact CE2-CG 4.07Å; F42-K66 HydrophobicContact CZ-CD 4.12Å; F42-K66 HydrophobicContact CZ-CG 3.88Å; L62-K66 HydrophobicContact CD1-CG 4.33Å; L62-K66 VanDerWaalsContact O-CG 3.27Å; L62-K66 WeakPolarHBondContact O-CG 3.35Å; L62-K66 PolarHBondContact O-N 3.37Å; L63-K66 PolarHBondContact O-N 2.77Å; E64-K66 VanDerWaalsContact C-N 3.32Å; E64-K66 PolarHBondContact O-N 2.76Å; K66-G68 VanDerWaalsContact C-N 3.28Å; K66-G68 PolarHBondContact O-N 3.33Å; K66-R69 WeakPolarHBondContact O-CB 3.38Å; K66-R69 PolarHBondContact O-N 3.33Å; K66-R69 VanDerWaalsContact O-N 3.16Å
67R98.3Very high97.6Very high119 Ų11973.1 Ų73.145%0.44936%0.356SS..Hα-helixtrans-59.5-39.1172-71.3166.4-178.9174.3-2.4111.7F35 G40 L63 E64 R69F35-R67 HydrophobicContact CE2-CG 4.46Å; F35-R67 HydrophobicContact CZ-CG 3.94Å; G40-R67 VanDerWaalsContact O-CZ 3.32Å; G40-R67 PolarHBondContact O-NE 3.23Å; G40-R67 PolarHBondContact O-NH2 3.32Å; L63-R67 VanDerWaalsContact O-CG 3.24Å; L63-R67 WeakPolarHBondContact O-CG 3.29Å; L63-R67 PolarHBondContact O-N 2.92Å; E64-R67 PolarHBondContact O-N 3Å; R67-R69 VanDerWaalsContact C-N 3.27Å; R67-R69 PolarHBondContact O-N 2.94Å
68G98.3Very high97.3Very high24 Ų2473.1 Ų73.125%0.24735%0.353CS..THydrogen-bonded Turntrans-71.3-12177.200000115.6E64 Q65 K66 V70 D71 N72E64-G68 PolarHBondContact O-N 2.93Å; Q65-G68 PolarHBondContact O-N 3.23Å; K66-G68 VanDerWaalsContact C-N 3.28Å; K66-G68 PolarHBondContact O-N 3.33Å; G68-V70 PolarHBondContact O-N 3.37Å; G68-D71 PolarHBondContact O-N 3.33Å; G68-D71 VanDerWaalsContact O-N 3.16Å; G68-N72 PolarHBondContact O-N 3.17Å; G68-N72 PolarHBondContact O-ND2 3.31Å; G68-N72 PolarHBondContact O-OD1 3.4Å
69R98.3Very high97Very high68 Ų6871.4 Ų71.426%0.25735%0.349SS..Hα-helixtrans-64.6-22.2-177.4-70.7-68.1-179.8162.8-0.2114Y21 Q65 K66 R67 D71 N72 Y73 C74Y21-R69 HydrophobicContact CD1-CB 3.47Å; Y21-R69 VanDerWaalsContact CD1-CB 3.47Å; Y21-R69 HydrophobicContact CD1-CG 4.17Å; Y21-R69 HydrophobicContact CD2-CB 4.05Å; Y21-R69 HydrophobicContact CE1-CB 3.51Å; Y21-R69 HydrophobicContact CE1-CG 3.69Å; Y21-R69 HydrophobicContact CE2-CB 4.09Å; Y21-R69 HydrophobicContact CE2-CG 4.49Å; Y21-R69 HydrophobicContact CG-CB 3.74Å; Q65-R69 WeakPolarHBondContact O-CG 3.36Å; Q65-R69 PolarHBondContact O-N 3.19Å; Q65-R69 VanDerWaalsContact OE1-NH2 3.12Å; K66-R69 WeakPolarHBondContact O-CB 3.38Å; K66-R69 PolarHBondContact O-N 3.33Å; K66-R69 VanDerWaalsContact O-N 3.16Å; R67-R69 VanDerWaalsContact C-N 3.27Å; R67-R69 PolarHBondContact O-N 2.94Å; R69-D71 VanDerWaalsContact C-N 3.29Å; R69-D71 PolarHBondContact O-N 2.89Å; R69-N72 WeakPolarHBondContact CA-OD1 3.49Å; R69-Y73 WeakPolarHBondContact O-CB 3.48Å; R69-Y73 PolarHBondContact O-N 3Å; R69-C74 PolarHBondContact O-N 3.21Å
70V98.3Very high96.6Very high18 Ų1872 Ų7211%0.10936%0.357CS..Iπ-helixtrans-59-44.4174.2-171.40000110.5V19 S37 G68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.73Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; V19-V70 WeakPolarHBondContact O-CG1 3.33Å; S37-V70 VanDerWaalsContact CB-CG2 3.42Å; G68-V70 PolarHBondContact O-N 3.37Å; V70-C74 WeakPolarHBondContact O-CB 3.31Å; V70-R75 VanDerWaalsContact CG1-NH1 3.32Å; V70-R75 PolarHBondContact O-N 2.95Å
71D97.8Very high96.1Very high96 Ų9667.9 Ų67.951%0.51335%0.345SS..Iπ-helixtrans-88.3-56-178-68.9-54.3000112.3G68 R69 Y73 R75 H76G68-D71 PolarHBondContact O-N 3.33Å; G68-D71 VanDerWaalsContact O-N 3.16Å; R69-D71 VanDerWaalsContact C-N 3.29Å; R69-D71 PolarHBondContact O-N 2.89Å; D71-Y73 VanDerWaalsContact C-N 3.26Å; D71-Y73 PolarHBondContact O-N 3.24Å; D71-R75 WeakPolarHBondContact OD1-CD 3.28Å; D71-R75 IonicContact OD1-CZ 3.95Å; D71-R75 IonicContact OD1-NE 3.58Å; D71-R75 IonicContact OD1-NH1 2.66Å; D71-R75 PolarHBondContact OD1-NH1 3.18Å; D71-R75 IonicContact OD2-NH1 2.9Å; D71-H76 PolarHBondContact O-N 3.26Å; D71-H76 VanDerWaalsContact O-N 3.15Å
72N96.9Very high95.4Very high91 Ų9164.5 Ų64.549%0.48733%0.325SS..Iπ-helixtrans-75.8-14.7-168.47122.6000113.9G68 R69 H76G68-N72 PolarHBondContact O-N 3.17Å; G68-N72 PolarHBondContact O-ND2 3.31Å; G68-N72 PolarHBondContact O-OD1 3.4Å; R69-N72 WeakPolarHBondContact CA-OD1 3.49Å; N72-H76 WeakPolarHBondContact O-CB 3.48Å
73Y96.8Very high94.6Very high80 Ų8067 Ų6731%0.31435%0.347SS..Iπ-helixtrans-119.3-60179.1-179.4-100.5000110.7Y21 R69 D71 N77Y21-Y73 HydrophobicContact CD2-CD1 4.47Å; Y21-Y73 HydrophobicContact CE2-CD1 4.22Å; Y21-Y73 HydrophobicContact CE2-CE1 4.48Å; R69-Y73 WeakPolarHBondContact O-CB 3.48Å; R69-Y73 PolarHBondContact O-N 3Å; D71-Y73 VanDerWaalsContact C-N 3.26Å; D71-Y73 PolarHBondContact O-N 3.24Å; Y73-N77 VanDerWaalsContact CD2-ND2 3.35Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.48Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.44Å; Y73-N77 WeakPolarHBondContact O-CB 3.28Å; Y73-N77 PolarHBondContact O-N 2.86Å; Y73-N77 PolarHBondContact O-ND2 2.97Å
74C97.4Very high93.6Very high1 Ų174.7 Ų74.71%0.00738%0.379CS..Iπ-helixtrans-67.6-58.7-174.3-630000112.8C10 F12 V19 R69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.62Å; C10-C74 WeakPolarHBondContact CB-SG 3.5Å; C10-C74 WeakPolarHBondContact SG-CA 3.27Å; C10-C74 WeakPolarHBondContact SG-CB 3.24Å; C10-C74 CovalentContact SG-SG 2.04Å; C10-C74 PolarHBondContact SG-SG 3.31Å; F12-C74 HydrophobicContact CE1-CB 4.24Å; F12-C74 HydrophobicContact CZ-CB 4.01Å; F12-C74 WeakPolarHBondContact CZ-O 3.47Å; V19-C74 HydrophobicContact CG1-CB 3.53Å; R69-C74 PolarHBondContact O-N 3.21Å; V70-C74 WeakPolarHBondContact O-CB 3.31Å; C74-H76 PolarHBondContact O-N 3.48Å; C74-N77 PolarHBondContact O-N 2.81Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 3.21Å
75R96.3Very high92.4Very high78 Ų7872.1 Ų72.129%0.29437%0.372SS..Iπ-helixtrans-63.9-40.7179.4-71.1-173.218098.42.9112.3T16 V19 V70 D71 Y78 G79T16-R75 PolarHBondContact O-NE 2.94Å; V19-R75 HydrophobicContact CG2-CG 3.93Å; V70-R75 VanDerWaalsContact CG1-NH1 3.32Å; V70-R75 PolarHBondContact O-N 2.95Å; D71-R75 WeakPolarHBondContact OD1-CD 3.28Å; D71-R75 IonicContact OD1-CZ 3.95Å; D71-R75 IonicContact OD1-NE 3.58Å; D71-R75 IonicContact OD1-NH1 2.66Å; D71-R75 PolarHBondContact OD1-NH1 3.18Å; D71-R75 IonicContact OD2-NH1 2.9Å; R75-Y78 PolarHBondContact O-N 2.8Å; R75-G79 PolarHBondContact O-N 3.4Å
76H95.1Very high91.2Very high116 Ų11674.1 Ų74.154%0.53739%0.391SS..Hα-helixtrans-55.7-54.1175.217970.2000111.9D71 N72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 3.26Å; D71-H76 VanDerWaalsContact O-N 3.15Å; N72-H76 WeakPolarHBondContact O-CB 3.48Å; C74-H76 PolarHBondContact O-N 3.48Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 2.88Å; H76-G79 PolarHBondContact O-N 3.41Å; H76-V80 WeakPolarHBondContact O-CG2 3.37Å; H76-V80 PolarHBondContact O-N 3.39Å
77N94.2Very high89.7Confident58 Ų5877.9 Ų77.931%0.3141%0.408SS..Hα-helixtrans-67.4-35-179-70-21000112.3Y73 C74 V80 V81Y73-N77 VanDerWaalsContact CD2-ND2 3.35Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.48Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.44Å; Y73-N77 WeakPolarHBondContact O-CB 3.28Å; Y73-N77 PolarHBondContact O-N 2.86Å; Y73-N77 PolarHBondContact O-ND2 2.97Å; C74-N77 PolarHBondContact O-N 2.81Å; N77-V80 PolarHBondContact O-N 2.8Å; N77-V81 WeakPolarHBondContact O-CB 3.25Å; N77-V81 WeakPolarHBondContact O-CG2 3.48Å; N77-V81 PolarHBondContact O-N 3.15Å
78Y92.5Very high88Confident44 Ų4483.8 Ų83.817%0.17343%0.431CS..Hα-helixtrans-57.7-51.1173.9-173.2-86.9000110.5F12 T16 C74 R75 H76 V80 V81 E82F12-Y78 AromaticContact CD1-CD2 3.66Å; F12-Y78 HydrophobicContact CD1-CD2 3.66Å; F12-Y78 HydrophobicContact CD1-CE2 4.23Å; F12-Y78 HydrophobicContact CD1-CG 4.13Å; F12-Y78 HydrophobicContact CD2-CD2 4.02Å; F12-Y78 AromaticContact CE1-CD2 3.64Å; F12-Y78 HydrophobicContact CE1-CD2 3.64Å; F12-Y78 AromaticContact CE1-CG 3.81Å; F12-Y78 HydrophobicContact CE1-CG 3.81Å; F12-Y78 AromaticContact CE2-CD2 3.98Å; F12-Y78 HydrophobicContact CE2-CD2 3.98Å; F12-Y78 AromaticContact CG-CD2 3.87Å; F12-Y78 HydrophobicContact CG-CD2 3.87Å; F12-Y78 HydrophobicContact CG-CE2 4.19Å; F12-Y78 AromaticContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CG 4.15Å; T16-Y78 HydrophobicContact CG2-CD1 3.28Å; T16-Y78 HydrophobicContact CG2-CE1 3.61Å; T16-Y78 HydrophobicContact CG2-CG 3.83Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 3.21Å; R75-Y78 PolarHBondContact O-N 2.8Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 2.88Å; Y78-V80 PolarHBondContact O-N 2.67Å; Y78-V81 PolarHBondContact O-N 3.34Å; Y78-V81 VanDerWaalsContact O-N 3.12Å; Y78-E82 HydrophobicContact CD1-CB 4.17Å; Y78-E82 HydrophobicContact CE1-CB 4.01Å; Y78-E82 HydrophobicContact CE1-CG 3.9Å; Y78-E82 WeakPolarHBondContact CE1-OE1 3.44Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.26Å; Y78-E82 WeakPolarHBondContact O-CA 3.46Å; Y78-E82 WeakPolarHBondContact O-CB 3.48Å; Y78-E82 PolarHBondContact O-N 3.42Å; Y78-E82 PolarHBondContact OH-OE1 3.32Å
79G91.4Very high86Confident48 Ų4897.6 Ų97.650%0.49548%0.476SS..Hα-helixtrans-60.7-30.5178.200000114.3R75 H76R75-G79 PolarHBondContact O-N 3.4Å; H76-G79 PolarHBondContact O-N 3.41Å
80V90.9Very high85.4Confident80 Ų8099.1 Ų99.149%0.48549%0.487SS..Hα-helixtrans-71.9-41.7175.4174.30000111.7H76 N77 Y78H76-V80 WeakPolarHBondContact O-CG2 3.37Å; H76-V80 PolarHBondContact O-N 3.39Å; N77-V80 PolarHBondContact O-N 2.8Å; Y78-V80 PolarHBondContact O-N 2.67Å
81V87.8Confident84.7Confident74 Ų74103.4 Ų103.445%0.44851%0.506SS..Hα-helixtrans-92.9-23.8-171.2176.60000112.8N77 Y78 S83 F84 T85N77-V81 WeakPolarHBondContact O-CB 3.25Å; N77-V81 WeakPolarHBondContact O-CG2 3.48Å; N77-V81 PolarHBondContact O-N 3.15Å; Y78-V81 PolarHBondContact O-N 3.34Å; Y78-V81 VanDerWaalsContact O-N 3.12Å; V81-S83 PolarHBondContact O-N 3.06Å; V81-F84 PolarHBondContact O-N 3.11Å; V81-T85 HydrophobicContact CG1-CG2 3.57Å; V81-T85 PolarHBondContact O-N 3.36Å; V81-T85 PolarHBondContact O-OG1 3.36Å
82E82.8Confident84Confident64 Ų64103.8 Ų103.830%0.29951%0.506SS..G310 helixtrans-54.9-40.1-175.7-178.7171.7-138.800112.1Y78 F84 T85 Q87Y78-E82 HydrophobicContact CD1-CB 4.17Å; Y78-E82 HydrophobicContact CE1-CB 4.01Å; Y78-E82 HydrophobicContact CE1-CG 3.9Å; Y78-E82 WeakPolarHBondContact CE1-OE1 3.44Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.26Å; Y78-E82 WeakPolarHBondContact O-CA 3.46Å; Y78-E82 WeakPolarHBondContact O-CB 3.48Å; Y78-E82 PolarHBondContact O-N 3.42Å; Y78-E82 PolarHBondContact OH-OE1 3.32Å; E82-F84 PolarHBondContact O-N 2.64Å; E82-F84 VanDerWaalsContact O-N 3.14Å; E82-T85 WeakPolarHBondContact CA-OG1 3.45Å; E82-T85 PolarHBondContact O-N 2.64Å; E82-T85 PolarHBondContact O-OG1 2.74Å; E82-Q87 PolarHBondContact OE1-NE2 3.01Å; E82-Q87 PolarHBondContact OE1-OE1 3.04Å
83S81.5Confident83.2Confident95 Ų95104.5 Ų104.566%0.66451%0.507SS*.G310 helixtrans-62.6-20.5178.362.50000114.1V81V81-S83 PolarHBondContact O-N 3.06Å
84F76.6Confident82.4Confident176 Ų176106.1 Ų106.177%0.77252%0.519SS*.G310 helixtrans-104.1-5.8-178.9-57.9-75.6000113.5V81 E82V81-F84 PolarHBondContact O-N 3.11Å; E82-F84 PolarHBondContact O-N 2.64Å; E82-F84 VanDerWaalsContact O-N 3.14Å
85T73.1Confident81.4Confident71 Ų71113.1 Ų113.144%0.43655%0.553SS.*SBendtrans-113.7145.5-173.752.30000111.7V81 E82 Q87V81-T85 HydrophobicContact CG1-CG2 3.57Å; V81-T85 PolarHBondContact O-N 3.36Å; V81-T85 PolarHBondContact O-OG1 3.36Å; E82-T85 WeakPolarHBondContact CA-OG1 3.45Å; E82-T85 PolarHBondContact O-N 2.64Å; E82-T85 PolarHBondContact O-OG1 2.74Å; T85-Q87 PolarHBondContact O-N 2.79Å
86V73.6Confident80.3Confident136 Ų136115.6 Ų115.682%0.82457%0.572SS**  trans-67.5122.1173.2179.50000108R88V86-R88 PolarHBondContact O-N 3.4Å; V86-R88 VanDerWaalsContact O-N 3.1Å
87Q66.5Low79.2Confident98 Ų98115.5 Ų115.546%0.45858%0.575SS.*  trans-54.4115.4173.8-69.2-68.5-28.300109.9E82 T85 R89E82-Q87 PolarHBondContact OE1-NE2 3.01Å; E82-Q87 PolarHBondContact OE1-OE1 3.04Å; T85-Q87 PolarHBondContact O-N 2.79Å; Q87-R89 PolarHBondContact O-N 3Å; Q87-R89 VanDerWaalsContact O-N 3.17Å
88R61.9Low77.9Confident244 Ų244120.3 Ų120.392%0.92160%0.597SS**  trans-72.8107.5171.3-76-175.9171.4-172.7-2.2107.3V86V86-R88 PolarHBondContact O-N 3.4Å; V86-R88 VanDerWaalsContact O-N 3.1Å
89R56.3Low76.6Confident314 Ų314127.3 Ų127.3100%1.18564%0.635SS**  trans-69.40171.5-69.7-175.4179.4-172.3-0.4111.2Q87Q87-R89 PolarHBondContact O-N 3Å; Q87-R89 VanDerWaalsContact O-N 3.17Å

Retrieved 89 of 89 residues in 78.3 ms (Link to these results)

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