A0A077DBJ4_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A077DBJ4, 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
1D87.4Confident96.1Very high210 Ų21097.6 Ų97.6100%1.12349%0.494SS*.  0144.70-56.3-17.6000111.1
2F93.2Very high96Very high140 Ų14095.3 Ų95.361%0.61448%0.478SS*.  trans-137.3155.117466.7-91.1000111Y27 N28F2-Y27 HydrophobicContact CB-CE2 3.81Å; F2-Y27 VanDerWaalsContact CB-OH 3.27Å; F2-Y27 WeakPolarHBondContact CB-OH 3.38Å; F2-Y27 AromaticContact CD2-CE2 3.66Å; F2-Y27 HydrophobicContact CD2-CE2 3.66Å; F2-Y27 AromaticContact CG-CE2 3.94Å; F2-Y27 HydrophobicContact CG-CE2 3.94Å; F2-N28 WeakPolarHBondContact CA-OD1 3.26Å; F2-N28 WeakPolarHBondContact CB-OD1 3.43Å
3V97.8Very high95.9Very high82 Ų8293.7 Ų93.750%0.49748%0.477SS..  trans-127.6127.6178.4-176.90000109.1Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.73Å; V3-N28 PolarHBondContact N-OD1 3.01Å; V3-N28 PolarHBondContact O-N 3.21Å
4F96.6Very high95.6Very high111 Ų11196.2 Ų96.249%0.48749%0.492SS..EExtended strand (participates in β ladder)trans-104.3133168.3-167.3-92.5000109.3Y25 I26 Y27 Y32F4-Y25 HydrophobicContact CE1-CD1 4.35Å; F4-Y25 HydrophobicContact CZ-CD1 4.07Å; F4-I26 WeakPolarHBondContact CA-O 3.08Å; F4-Y27 HydrophobicContact CD2-CD2 4.45Å; F4-Y32 HydrophobicContact CD2-CE1 4.43Å; F4-Y32 AromaticContact CE2-CE1 3.55Å; F4-Y32 HydrophobicContact CE2-CE1 3.55Å; F4-Y32 AromaticContact CE2-CZ 3.74Å; F4-Y32 WeakPolarHBondContact CE2-OH 3.27Å; F4-Y32 HydrophobicContact CZ-CE1 4.09Å; F4-Y32 WeakPolarHBondContact CZ-OH 3.22Å
5Q98.1Very high95.2Very high75 Ų7591.6 Ų91.635%0.3548%0.478SS..EExtended strand (participates in β ladder)trans-130.7137.5178.9-47.3179.7-60.700110.5V3 I26V3-Q5 HydrophobicContact CG1-CG 3.73Å; Q5-I26 HydrophobicContact CB-CB 4.21Å; Q5-I26 PolarHBondContact N-O 2.76Å; Q5-I26 PolarHBondContact O-N 2.86Å
6F96.8Very high95Very high114 Ų11489.1 Ų89.150%0.547%0.468SS..EExtended strand (participates in β ladder)trans-110.5130.6167.2173.1-96.2000108.4T23 Y25F6-T23 HydrophobicContact CD2-CG2 3.92Å; F6-T23 HydrophobicContact CE2-CG2 3.06Å; F6-T23 HydrophobicContact CZ-CG2 3.44Å; F6-T23 VanDerWaalsContact CZ-CG2 3.44Å; F6-Y25 AromaticContact CD2-CD1 3.99Å; F6-Y25 HydrophobicContact CD2-CD1 3.99Å; F6-Y25 AromaticContact CD2-CE1 3.51Å; F6-Y25 HydrophobicContact CD2-CE1 3.51Å; F6-Y25 HydrophobicContact CD2-CE2 4.4Å; F6-Y25 AromaticContact CD2-CZ 3.76Å; F6-Y25 AromaticContact CE2-CE1 3.89Å; F6-Y25 HydrophobicContact CE2-CE1 3.89Å; F6-Y25 HydrophobicContact CE2-CE2 4.31Å; F6-Y25 AromaticContact CE2-CZ 3.67Å
7K97.9Very high94.9Very high92 Ų9292.6 Ų92.640%0.448%0.481SS..EExtended strand (participates in β ladder)trans-130.5111.1176.8-62.2-167.5177.3-169.70110.7T23 R24 I26K7-T23 CarbonylContact O-C 3.56Å; K7-T23 WeakPolarHBondContact O-CA 3.08Å; K7-R24 HydrophobicContact CB-CB 4.4Å; K7-R24 PolarHBondContact N-O 3.17Å; K7-R24 PolarHBondContact O-N 2.83Å; K7-I26 HydrophobicContact CD-CD1 4.06Å; K7-I26 HydrophobicContact CG-CD1 4.36Å
8G96.9Very high94.9Very high49 Ų4995.6 Ų95.651%0.50549%0.485SS..EExtended strand (participates in β ladder)trans-90.8119.6166.200000110.2
9M98.1Very high95.1Very high44 Ų4491 Ų9122%0.21746%0.462CS..EExtended strand (participates in β ladder)trans-120.3127.3-178-56.7-178.3-57.500109.6Y11 L21 V22 R24M9-Y11 HydrophobicContact CB-CD2 4.46Å; M9-Y11 HydrophobicContact CB-CE2 3.69Å; M9-Y11 HydrophobicContact CE-CE2 4.03Å; M9-Y11 WeakPolarHBondContact CE-OH 3.37Å; M9-Y11 PolarHBondContact SD-OH 2.84Å; M9-L21 WeakPolarHBondContact O-CA 3.46Å; M9-V22 HydrophobicContact CE-CB 3.8Å; M9-V22 HydrophobicContact CE-CG1 3.64Å; M9-V22 PolarHBondContact N-O 3.44Å; M9-V22 PolarHBondContact O-N 3.07Å; M9-R24 HydrophobicContact CE-CG 3.87Å
10C97.8Very high95.2Very high45 Ų4590.8 Ų90.830%0.30446%0.455SS..EExtended strand (participates in β ladder)trans-110.1119.6174.7-59.10000109.3F12 R20 C74C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE2 3.43Å; C10-F12 VanDerWaalsContact CB-CE2 3.43Å; C10-F12 HydrophobicContact CB-CZ 3.52Å; C10-F12 WeakPolarHBondContact O-CE2 3.34Å; C10-R20 WeakPolarHBondContact CA-O 3.32Å; C10-C74 HydrophobicContact CB-CB 3.57Å; C10-C74 WeakPolarHBondContact CB-SG 3.49Å; C10-C74 WeakPolarHBondContact SG-CA 3.49Å; C10-C74 WeakPolarHBondContact SG-CB 3.47Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.37Å
11Y96.9Very high95.4Very high112 Ų11286.6 Ų86.644%0.43944%0.435SS..EExtended strand (participates in β ladder)trans-104.5126.5176.9-60.1-89000109.6M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.46Å; M9-Y11 HydrophobicContact CB-CE2 3.69Å; M9-Y11 HydrophobicContact CE-CE2 4.03Å; M9-Y11 WeakPolarHBondContact CE-OH 3.37Å; M9-Y11 PolarHBondContact SD-OH 2.84Å; Y11-V19 CarbonylContact O-C 3.59Å; Y11-V19 WeakPolarHBondContact O-CA 3.49Å; Y11-R20 PolarHBondContact N-O 2.82Å; Y11-R20 PolarHBondContact O-N 2.98Å; Y11-V22 HydrophobicContact CD2-CG2 4.24Å; Y11-V22 HydrophobicContact CE2-CB 4.16Å; Y11-V22 HydrophobicContact CE2-CG2 3.91Å
12F95Very high95.9Very high69 Ų6976.8 Ų76.830%0.30338%0.382SS..EExtended strand (participates in β ladder)trans-115.8123.6-176.1-60.5-82.8000108.9C10 G15 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE2 3.43Å; C10-F12 VanDerWaalsContact CB-CE2 3.43Å; C10-F12 HydrophobicContact CB-CZ 3.52Å; C10-F12 WeakPolarHBondContact O-CE2 3.34Å; F12-G15 WeakPolarHBondContact CB-O 3.35Å; F12-V19 HydrophobicContact CD1-CB 4.47Å; F12-V19 HydrophobicContact CD1-CG1 3.97Å; F12-V19 HydrophobicContact CD1-CG2 3.84Å; F12-V19 HydrophobicContact CE1-CG1 3.65Å; F12-V19 HydrophobicContact CE1-CG2 4.07Å; F12-V19 HydrophobicContact CZ-CG1 4.37Å; F12-C74 HydrophobicContact CE1-CB 4.28Å; F12-C74 HydrophobicContact CZ-CB 3.99Å; F12-C74 VanDerWaalsContact CZ-O 3.26Å; F12-C74 WeakPolarHBondContact CZ-O 3.45Å; F12-Y78 HydrophobicContact CB-CD2 4.26Å; F12-Y78 HydrophobicContact CB-CE2 4.21Å; F12-Y78 AromaticContact CD1-CD2 3.55Å; F12-Y78 HydrophobicContact CD1-CD2 3.55Å; F12-Y78 HydrophobicContact CD1-CE2 4.24Å; F12-Y78 AromaticContact CD1-CG 3.93Å; F12-Y78 HydrophobicContact CD1-CG 3.93Å; F12-Y78 AromaticContact CD2-CD2 3.92Å; F12-Y78 HydrophobicContact CD2-CD2 3.92Å; F12-Y78 VanDerWaalsContact CE1-CB 3.46Å; F12-Y78 AromaticContact CE1-CD2 3.81Å; F12-Y78 HydrophobicContact CE1-CD2 3.81Å; F12-Y78 AromaticContact CE1-CG 3.86Å; F12-Y78 HydrophobicContact CE1-CG 3.86Å; F12-Y78 HydrophobicContact CE2-CD2 4.14Å; F12-Y78 AromaticContact CG-CD2 3.63Å; F12-Y78 HydrophobicContact CG-CD2 3.63Å; F12-Y78 HydrophobicContact CG-CE2 4.09Å; F12-Y78 HydrophobicContact CG-CG 4.45Å; F12-Y78 HydrophobicContact CZ-CD2 4.09Å; F12-Y78 HydrophobicContact CZ-CG 4.3Å
13T94.8Very high96.2Very high75 Ų7570.2 Ų70.246%0.4635%0.353SS..EExtended strand (participates in β ladder)trans-118.6130.9175.6-49.80000108.7G15 R18T13-G15 VanDerWaalsContact C-N 3.34Å; T13-G15 PolarHBondContact O-N 3.21Å; T13-R18 PolarHBondContact N-O 3.09Å; T13-R18 PolarHBondContact O-N 3.32Å
14N91.9Very high96.2Very high129 Ų12969.4 Ų69.469%0.6934%0.342SS*.THydrogen-bonded Turntrans49.853.6-174.3-61-16.4000112T16 E17N14-T16 PolarHBondContact O-N 2.85Å; N14-E17 HydrophobicContact CB-CB 4.07Å; N14-E17 WeakPolarHBondContact CB-OE2 3.39Å; N14-E17 PolarHBondContact ND2-OE2 3.22Å; N14-E17 PolarHBondContact O-N 3.05Å
15G88.4Confident96.3Very high27 Ų2765.4 Ų65.428%0.27832%0.323SS..THydrogen-bonded Turntrans68.9-121.7-170.800000110.9F12 T13F12-G15 WeakPolarHBondContact CB-O 3.35Å; T13-G15 VanDerWaalsContact C-N 3.34Å; T13-G15 PolarHBondContact O-N 3.21Å
16T92.1Very high96.3Very high52 Ų5262.2 Ų62.232%0.31931%0.308SS..THydrogen-bonded Turntrans-102.612.5-179.557.50000113.4N14 R18 R75 Y78N14-T16 PolarHBondContact O-N 2.85Å; T16-R18 VanDerWaalsContact C-N 3.35Å; T16-R18 PolarHBondContact O-N 2.95Å; T16-R75 PolarHBondContact O-NH1 3.48Å; T16-Y78 HydrophobicContact CG2-CD1 3.36Å; T16-Y78 HydrophobicContact CG2-CE1 3.7Å; T16-Y78 HydrophobicContact CG2-CG 3.91Å
17E93.2Very high96.3Very high149 Ų14961.8 Ų61.870%0.69630%0.304SS*.THydrogen-bonded Turntrans-57.6-49.1177.3-172.5-174.717500110.7N14N14-E17 HydrophobicContact CB-CB 4.07Å; N14-E17 WeakPolarHBondContact CB-OE2 3.39Å; N14-E17 PolarHBondContact ND2-OE2 3.22Å; N14-E17 PolarHBondContact O-N 3.05Å
18R96.3Very high96.2Very high146 Ų14660.9 Ų60.955%0.55130%0.304SS*.EExtended strand (participates in β ladder)trans-123.4124.8168.6-174.4177.7-178.8153.1-1.2110.3T13 T16 D38T13-R18 PolarHBondContact N-O 3.09Å; T13-R18 PolarHBondContact O-N 3.32Å; T16-R18 VanDerWaalsContact C-N 3.35Å; T16-R18 PolarHBondContact O-N 2.95Å; R18-D38 IonicContact CZ-OD2 3.81Å; R18-D38 IonicContact NH2-OD1 2.75Å; R18-D38 IonicContact NH2-OD2 3.86Å; R18-D38 PolarHBondContact NH2-OD2 3.08Å
19V97.6Very high96.2Very high8 Ų869.5 Ų69.55%0.04832%0.321CS..EExtended strand (participates in β ladder)trans-120.5135.3174.6-171.50000108Y11 F12 L70 C74 R75Y11-V19 CarbonylContact O-C 3.59Å; Y11-V19 WeakPolarHBondContact O-CA 3.49Å; F12-V19 HydrophobicContact CD1-CB 4.47Å; F12-V19 HydrophobicContact CD1-CG1 3.97Å; F12-V19 HydrophobicContact CD1-CG2 3.84Å; F12-V19 HydrophobicContact CE1-CG1 3.65Å; F12-V19 HydrophobicContact CE1-CG2 4.07Å; F12-V19 HydrophobicContact CZ-CG1 4.37Å; V19-L70 HydrophobicContact CB-CD1 4.03Å; V19-L70 HydrophobicContact CG1-CD1 3.71Å; V19-C74 HydrophobicContact CG1-CB 3.7Å; V19-R75 HydrophobicContact CG2-CG 4.03Å
20R98.3Very high96.1Very high86 Ų8672.6 Ų72.633%0.32534%0.335SS..EExtended strand (participates in β ladder)trans-129.5125.4175.3-179.9-178.2172-163.13.7110C10 Y11 V22 D36 S37 D38C10-R20 WeakPolarHBondContact CA-O 3.32Å; Y11-R20 PolarHBondContact N-O 2.82Å; Y11-R20 PolarHBondContact O-N 2.98Å; R20-V22 HydrophobicContact CG-CG2 4.14Å; R20-D36 IonicContact CZ-OD1 2.65Å; R20-D36 IonicContact CZ-OD2 3.68Å; R20-D36 IonicContact NE-OD1 3.85Å; R20-D36 PolarHBondContact NE-OD1 3.5Å; R20-D36 IonicContact NE-OD2 2.89Å; R20-D36 PolarHBondContact NE-OD2 3.41Å; R20-D36 IonicContact NH2-OD1 3.88Å; R20-D36 IonicContact NH2-OD2 2.84Å; R20-D36 PolarHBondContact NH2-OD2 2.8Å; R20-S37 WeakPolarHBondContact CA-OG 3.35Å; R20-D38 IonicContact NE-OD2 3.96Å
21L98.6Very high96.2Very high4 Ų471.3 Ų71.32%0.02133%0.325CS..EExtended strand (participates in β ladder)trans-95.2129.7172.3173.466.8000109.1M9 F35 S37 T66 E69 L70M9-L21 WeakPolarHBondContact O-CA 3.46Å; L21-F35 HydrophobicContact CD2-CE1 4.37Å; L21-S37 PolarHBondContact N-OG 2.92Å; L21-S37 PolarHBondContact O-N 2.98Å; L21-S37 PolarHBondContact O-OG 2.73Å; L21-T66 WeakPolarHBondContact CD2-O 3.27Å; L21-E69 HydrophobicContact CD2-CB 3.54Å; L21-L70 HydrophobicContact CB-CD1 3.89Å
22V98.6Very high96.3Very high4 Ų467.6 Ų67.62%0.02431%0.31CS..EExtended strand (participates in β ladder)trans-128.7119.1170.2-178.30000109.2M9 Y11 R20 R24 R34 F35M9-V22 HydrophobicContact CE-CB 3.8Å; M9-V22 HydrophobicContact CE-CG1 3.64Å; M9-V22 PolarHBondContact N-O 3.44Å; M9-V22 PolarHBondContact O-N 3.07Å; Y11-V22 HydrophobicContact CD2-CG2 4.24Å; Y11-V22 HydrophobicContact CE2-CB 4.16Å; Y11-V22 HydrophobicContact CE2-CG2 3.91Å; R20-V22 HydrophobicContact CG-CG2 4.14Å; V22-R24 HydrophobicContact CG1-CG 3.91Å; V22-R34 HydrophobicContact CG1-CG 3.93Å; V22-F35 CarbonylContact C-O 3.59Å; V22-F35 WeakPolarHBondContact CA-O 3.39Å
23T98.3Very high96.4Very high1 Ų164.3 Ų64.31%0.00630%0.296CS..EExtended strand (participates in β ladder)trans-109121.9177.3-58.70000109.2F6 K7 Y25 R34 F35F6-T23 HydrophobicContact CD2-CG2 3.92Å; F6-T23 HydrophobicContact CE2-CG2 3.06Å; F6-T23 HydrophobicContact CZ-CG2 3.44Å; F6-T23 VanDerWaalsContact CZ-CG2 3.44Å; K7-T23 CarbonylContact O-C 3.56Å; K7-T23 WeakPolarHBondContact O-CA 3.08Å; T23-Y25 HydrophobicContact CG2-CE2 3.76Å; T23-R34 CarbonylContact O-C 3.52Å; T23-R34 VanDerWaalsContact O-CA 3.25Å; T23-R34 WeakPolarHBondContact O-CA 3.13Å; T23-F35 PolarHBondContact N-O 3.02Å; T23-F35 PolarHBondContact O-N 2.7Å
24R98.4Very high96.6Very high66 Ų6664.4 Ų64.425%0.24929%0.288CS..EExtended strand (participates in β ladder)trans-117.7135.1-174.4-54.7178.161.5-1613.5111.1K7 M9 V22 I26 E31K7-R24 HydrophobicContact CB-CB 4.4Å; K7-R24 PolarHBondContact N-O 3.17Å; K7-R24 PolarHBondContact O-N 2.83Å; M9-R24 HydrophobicContact CE-CG 3.87Å; V22-R24 HydrophobicContact CG1-CG 3.91Å; R24-I26 HydrophobicContact CB-CD1 4.37Å; R24-I26 HydrophobicContact CB-CG1 4.33Å; R24-E31 HydrophobicContact CB-CG 4.42Å; R24-E31 VanDerWaalsContact CG-OE1 3.26Å; R24-E31 WeakPolarHBondContact CG-OE1 3.19Å; R24-E31 IonicContact CZ-OE2 3.17Å; R24-E31 IonicContact NE-OE1 3.17Å; R24-E31 PolarHBondContact NE-OE1 2.72Å; R24-E31 VanDerWaalsContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 2.83Å; R24-E31 PolarHBondContact NE-OE2 2.86Å; R24-E31 IonicContact NH2-OE2 2.7Å; R24-E31 PolarHBondContact NH2-OE2 3.46Å
25Y98.1Very high96.9Very high27 Ų2758.3 Ų58.311%0.10626%0.255CS..EExtended strand (participates in β ladder)trans-113.5122.8174-59.7-99.2000109.5F4 F6 T23 E31 Y32 A33 Y42 W56F4-Y25 HydrophobicContact CE1-CD1 4.35Å; F4-Y25 HydrophobicContact CZ-CD1 4.07Å; F6-Y25 AromaticContact CD2-CD1 3.99Å; F6-Y25 HydrophobicContact CD2-CD1 3.99Å; F6-Y25 AromaticContact CD2-CE1 3.51Å; F6-Y25 HydrophobicContact CD2-CE1 3.51Å; F6-Y25 HydrophobicContact CD2-CE2 4.4Å; F6-Y25 AromaticContact CD2-CZ 3.76Å; F6-Y25 AromaticContact CE2-CE1 3.89Å; F6-Y25 HydrophobicContact CE2-CE1 3.89Å; F6-Y25 HydrophobicContact CE2-CE2 4.31Å; F6-Y25 AromaticContact CE2-CZ 3.67Å; T23-Y25 HydrophobicContact CG2-CE2 3.76Å; Y25-E31 WeakPolarHBondContact O-CA 3.46Å; Y25-Y32 VanDerWaalsContact CB-CZ 3.49Å; Y25-Y32 VanDerWaalsContact O-CD1 3.27Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.26Å; Y25-Y32 PolarHBondContact O-N 3.22Å; Y25-A33 HydrophobicContact CD2-CB 4.41Å; Y25-A33 PolarHBondContact N-O 2.91Å; Y25-Y42 HydrophobicContact CE2-CD1 4.34Å; Y25-Y42 AromaticContact CE2-CE1 3.77Å; Y25-Y42 HydrophobicContact CE2-CE1 3.77Å; Y25-W56 AromaticContact CD1-CH2 3.45Å; Y25-W56 HydrophobicContact CD1-CH2 3.45Å; Y25-W56 VanDerWaalsContact CD1-CH2 3.45Å; Y25-W56 HydrophobicContact CD1-CZ2 4.3Å; Y25-W56 HydrophobicContact CD1-CZ3 4.17Å; Y25-W56 AromaticContact CD2-CH2 3.75Å; Y25-W56 HydrophobicContact CD2-CH2 3.75Å; Y25-W56 AromaticContact CD2-CZ3 3.57Å; Y25-W56 HydrophobicContact CD2-CZ3 3.57Å; Y25-W56 AromaticContact CE1-CH2 3.31Å; Y25-W56 HydrophobicContact CE1-CH2 3.31Å; Y25-W56 AromaticContact CE1-CZ2 3.87Å; Y25-W56 HydrophobicContact CE1-CZ2 3.87Å; Y25-W56 HydrophobicContact CE1-CZ3 4.01Å; Y25-W56 HydrophobicContact CE2-CE3 4.35Å; Y25-W56 AromaticContact CE2-CH2 3.69Å; Y25-W56 HydrophobicContact CE2-CH2 3.69Å; Y25-W56 AromaticContact CE2-CZ3 3.46Å; Y25-W56 HydrophobicContact CE2-CZ3 3.46Å; Y25-W56 VanDerWaalsContact CE2-CZ3 3.46Å; Y25-W56 AromaticContact CG-CH2 3.64Å; Y25-W56 HydrophobicContact CG-CH2 3.64Å; Y25-W56 AromaticContact CG-CZ3 3.93Å; Y25-W56 HydrophobicContact CG-CZ3 3.93Å; Y25-W56 AromaticContact CZ-CH2 3.43Å; Y25-W56 VanDerWaalsContact CZ-CH2 3.43Å; Y25-W56 AromaticContact CZ-CZ3 3.66Å
26I98.5Very high97.4Very high7 Ų757.7 Ų57.74%0.03625%0.245CC..EExtended strand (participates in β ladder)trans-130.7130.9-165.7-53.2171.9000109.4F4 Q5 K7 R24 R29 E30 E31F4-I26 WeakPolarHBondContact CA-O 3.08Å; Q5-I26 HydrophobicContact CB-CB 4.21Å; Q5-I26 PolarHBondContact N-O 2.76Å; Q5-I26 PolarHBondContact O-N 2.86Å; K7-I26 HydrophobicContact CD-CD1 4.06Å; K7-I26 HydrophobicContact CG-CD1 4.36Å; R24-I26 HydrophobicContact CB-CD1 4.37Å; R24-I26 HydrophobicContact CB-CG1 4.33Å; I26-R29 VanDerWaalsContact CG2-C 3.48Å; I26-E30 CarbonylContact C-O 3.55Å; I26-E30 WeakPolarHBondContact CA-O 3.4Å; I26-E31 HydrophobicContact CG1-CB 4.13Å; I26-E31 HydrophobicContact CG1-CG 4.42Å
27Y97.3Very high97.7Very high106 Ų10656.6 Ų56.642%0.41624%0.24SC..EExtended strand (participates in β ladder)trans-117.1121.9173.6-176.8-98.4000109.6F2 F4 R29 E30F2-Y27 HydrophobicContact CB-CE2 3.81Å; F2-Y27 VanDerWaalsContact CB-OH 3.27Å; F2-Y27 WeakPolarHBondContact CB-OH 3.38Å; F2-Y27 AromaticContact CD2-CE2 3.66Å; F2-Y27 HydrophobicContact CD2-CE2 3.66Å; F2-Y27 AromaticContact CG-CE2 3.94Å; F2-Y27 HydrophobicContact CG-CE2 3.94Å; F4-Y27 HydrophobicContact CD2-CD2 4.45Å; Y27-R29 PolarHBondContact O-N 2.99Å; Y27-E30 PolarHBondContact N-O 2.93Å; Y27-E30 PolarHBondContact O-N 3.26Å
28N95.3Very high98Very high73 Ų7353.5 Ų53.539%0.3923%0.228SC..THydrogen-bonded Turntrans50.230178.5-69-15.3000115.2F2 V3F2-N28 WeakPolarHBondContact CA-OD1 3.26Å; F2-N28 WeakPolarHBondContact CB-OD1 3.43Å; V3-N28 PolarHBondContact N-OD1 3.01Å; V3-N28 PolarHBondContact O-N 3.21Å
29R95.9Very high98.1Very high229 Ų22950 Ų5086%0.86422%0.223SC*.THydrogen-bonded Turntrans88.6-5.8-175.4-48.5164.966.7172.73.3116I26 Y27I26-R29 VanDerWaalsContact CG2-C 3.48Å; Y27-R29 PolarHBondContact O-N 2.99Å
30E97.9Very high98.1Very high110 Ų11050.2 Ų50.251%0.51423%0.227SC..EExtended strand (participates in β ladder)trans-92.2117.5173.5-171.4173.9-165.800110.2I26 Y27 Y32 T46I26-E30 CarbonylContact C-O 3.55Å; I26-E30 WeakPolarHBondContact CA-O 3.4Å; Y27-E30 PolarHBondContact N-O 2.93Å; Y27-E30 PolarHBondContact O-N 3.26Å; E30-Y32 PolarHBondContact O-N 2.84Å; E30-T46 HydrophobicContact CG-CG2 3.88Å; E30-T46 VanDerWaalsContact OE1-CG2 3.22Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.27Å
31E98.4Very high98.1Very high17 Ų1748.4 Ų48.48%0.07923%0.225CC..EExtended strand (participates in β ladder)trans-74.7121.9172.2180-179-168.800109.3R24 Y25 I26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.42Å; R24-E31 VanDerWaalsContact CG-OE1 3.26Å; R24-E31 WeakPolarHBondContact CG-OE1 3.19Å; R24-E31 IonicContact CZ-OE2 3.17Å; R24-E31 IonicContact NE-OE1 3.17Å; R24-E31 PolarHBondContact NE-OE1 2.72Å; R24-E31 VanDerWaalsContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 2.83Å; R24-E31 PolarHBondContact NE-OE2 2.86Å; R24-E31 IonicContact NH2-OE2 2.7Å; R24-E31 PolarHBondContact NH2-OE2 3.46Å; Y25-E31 WeakPolarHBondContact O-CA 3.46Å; I26-E31 HydrophobicContact CG1-CB 4.13Å; I26-E31 HydrophobicContact CG1-CG 4.42Å; E31-R34 VanDerWaalsContact CD-NH2 3.28Å; E31-R34 WeakPolarHBondContact OE1-CB 3.25Å; E31-R34 IonicContact OE1-CZ 3.31Å; E31-R34 VanDerWaalsContact OE1-CZ 3.31Å; E31-R34 IonicContact OE1-NE 3.95Å; E31-R34 PolarHBondContact OE1-NE 2.87Å; E31-R34 IonicContact OE1-NH2 3.07Å; E31-R34 PolarHBondContact OE1-NH2 3.24Å; E31-R34 VanDerWaalsContact OE1-NH2 3.07Å; E31-R34 IonicContact OE2-CZ 3.71Å; E31-R34 IonicContact OE2-NE 3.85Å; E31-R34 IonicContact OE2-NH2 2.73Å; E31-R34 PolarHBondContact OE2-NH2 3.5Å; E31-V45 HydrophobicContact CB-CG1 4.46Å; E31-V45 HydrophobicContact CG-CB 4.28Å; E31-V45 HydrophobicContact CG-CG1 4.39Å; E31-V45 HydrophobicContact CG-CG2 3.97Å; E31-V45 WeakPolarHBondContact O-CB 3.2Å; E31-V45 WeakPolarHBondContact O-CG1 3.42Å; E31-T46 WeakPolarHBondContact O-CG2 3.36Å
32Y98.4Very high98.1Very high34 Ų3448.7 Ų48.713%0.13323%0.226CC..EExtended strand (participates in β ladder)trans-107.2-28-176.870.6-91.8000112.6F4 Y25 E30 V45 T46 G49 V52F4-Y32 HydrophobicContact CD2-CE1 4.43Å; F4-Y32 AromaticContact CE2-CE1 3.55Å; F4-Y32 HydrophobicContact CE2-CE1 3.55Å; F4-Y32 AromaticContact CE2-CZ 3.74Å; F4-Y32 WeakPolarHBondContact CE2-OH 3.27Å; F4-Y32 HydrophobicContact CZ-CE1 4.09Å; F4-Y32 WeakPolarHBondContact CZ-OH 3.22Å; Y25-Y32 VanDerWaalsContact CB-CZ 3.49Å; Y25-Y32 VanDerWaalsContact O-CD1 3.27Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.26Å; Y25-Y32 PolarHBondContact O-N 3.22Å; E30-Y32 PolarHBondContact O-N 2.84Å; Y32-V45 PolarHBondContact O-N 2.76Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.46Å; Y32-T46 PolarHBondContact O-N 2.89Å; Y32-G49 WeakPolarHBondContact O-CA 3.31Å; Y32-V52 HydrophobicContact CE2-CB 4.19Å; Y32-V52 HydrophobicContact CE2-CG1 4.07Å; Y32-V52 HydrophobicContact CE2-CG2 3.99Å
33A98.4Very high98.1Very high0 Ų056.3 Ų56.30%025%0.254CS..EExtended strand (participates in β ladder)trans-142.5149.8177.300000111.9Y25 R43 W56Y25-A33 HydrophobicContact CD2-CB 4.41Å; Y25-A33 PolarHBondContact N-O 2.91Å; A33-R43 WeakPolarHBondContact CA-O 3.47Å; A33-W56 HydrophobicContact CB-CZ3 3.99Å
34R98.6Very high98.1Very high78 Ų7858.3 Ų58.329%0.29427%0.271SS..EExtended strand (participates in β ladder)trans-143.3139.2-178.6-179.7-178.3-65.4-178.34.9111.9V22 T23 E31 Y42 R43 V45V22-R34 HydrophobicContact CG1-CG 3.93Å; T23-R34 CarbonylContact O-C 3.52Å; T23-R34 VanDerWaalsContact O-CA 3.25Å; T23-R34 WeakPolarHBondContact O-CA 3.13Å; E31-R34 VanDerWaalsContact CD-NH2 3.28Å; E31-R34 WeakPolarHBondContact OE1-CB 3.25Å; E31-R34 IonicContact OE1-CZ 3.31Å; E31-R34 VanDerWaalsContact OE1-CZ 3.31Å; E31-R34 IonicContact OE1-NE 3.95Å; E31-R34 PolarHBondContact OE1-NE 2.87Å; E31-R34 IonicContact OE1-NH2 3.07Å; E31-R34 PolarHBondContact OE1-NH2 3.24Å; E31-R34 VanDerWaalsContact OE1-NH2 3.07Å; E31-R34 IonicContact OE2-CZ 3.71Å; E31-R34 IonicContact OE2-NE 3.85Å; E31-R34 IonicContact OE2-NH2 2.73Å; E31-R34 PolarHBondContact OE2-NH2 3.5Å; R34-Y42 CarbonylContact O-C 3.49Å; R34-Y42 VanDerWaalsContact O-CA 3.31Å; R34-Y42 WeakPolarHBondContact O-CA 3.49Å; R34-R43 PolarHBondContact N-O 2.96Å; R34-R43 PolarHBondContact O-N 3.06Å; R34-V45 HydrophobicContact CB-CG2 3.95Å
35F98.8Very high98.1Very high0 Ų058.7 Ų58.70%028%0.28CS..EExtended strand (participates in β ladder)trans-102140.1155.3179.5-88.4000109.7L21 V22 T23 G40 Y42 L63 T66 R67L21-F35 HydrophobicContact CD2-CE1 4.37Å; V22-F35 CarbonylContact C-O 3.59Å; V22-F35 WeakPolarHBondContact CA-O 3.39Å; T23-F35 PolarHBondContact N-O 3.02Å; T23-F35 PolarHBondContact O-N 2.7Å; F35-G40 VanDerWaalsContact CE2-C 3.43Å; F35-Y42 HydrophobicContact CB-CD1 3.77Å; F35-Y42 HydrophobicContact CB-CE1 3.7Å; F35-Y42 HydrophobicContact CB-CG 4.26Å; F35-Y42 HydrophobicContact CD2-CD2 4.1Å; F35-Y42 HydrophobicContact CD2-CE2 4.07Å; F35-Y42 HydrophobicContact CD2-CG 4.41Å; F35-L63 HydrophobicContact CD2-CD1 4.32Å; F35-L63 HydrophobicContact CE2-CD1 3.92Å; F35-T66 HydrophobicContact CB-CG2 4.05Å; F35-T66 HydrophobicContact CD1-CG2 3.55Å; F35-T66 HydrophobicContact CD2-CG2 3.79Å; F35-T66 HydrophobicContact CE1-CG2 3.85Å; F35-T66 HydrophobicContact CE2-CG2 4.07Å; F35-T66 HydrophobicContact CG-CG2 3.52Å; F35-T66 HydrophobicContact CZ-CG2 4.1Å; F35-R67 HydrophobicContact CE2-CG 4.12Å; F35-R67 HydrophobicContact CZ-CG 3.78Å
36D98.7Very high98.1Very high15 Ų1558.2 Ų58.28%0.0828%0.28CS..EExtended strand (participates in β ladder)trans-134.6122.5176.3-166.4-33.6000108R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 2.65Å; R20-D36 IonicContact CZ-OD2 3.68Å; R20-D36 IonicContact NE-OD1 3.85Å; R20-D36 PolarHBondContact NE-OD1 3.5Å; R20-D36 IonicContact NE-OD2 2.89Å; R20-D36 PolarHBondContact NE-OD2 3.41Å; R20-D36 IonicContact NH2-OD1 3.88Å; R20-D36 IonicContact NH2-OD2 2.84Å; R20-D36 PolarHBondContact NH2-OD2 2.8Å; D36-D38 PolarHBondContact O-N 2.82Å; D36-D38 PolarHBondContact OD1-N 2.63Å; D36-V39 HydrophobicContact CB-CB 4.32Å; D36-V39 HydrophobicContact CB-CG2 4.08Å; D36-V39 CarbonylContact O-C 3.56Å; D36-V39 WeakPolarHBondContact O-CA 3.48Å; D36-V39 PolarHBondContact O-N 3.46Å; D36-G40 PolarHBondContact O-N 3.36Å
37S98.6Very high98.1Very high29 Ų2962.7 Ų62.720%0.20331%0.31CS..THydrogen-bonded Turntrans-61.4-27.3-176.459.90000113R20 L21 V39R20-S37 WeakPolarHBondContact CA-OG 3.35Å; L21-S37 PolarHBondContact N-OG 2.92Å; L21-S37 PolarHBondContact O-N 2.98Å; L21-S37 PolarHBondContact O-OG 2.73Å; S37-V39 PolarHBondContact O-N 2.85Å
38D98.2Very high97.9Very high83 Ų8363.7 Ų63.744%0.44432%0.318SS..THydrogen-bonded Turntrans-70.1-20.1176.2-72.53.9000111.7R18 R20 D36R18-D38 IonicContact CZ-OD2 3.81Å; R18-D38 IonicContact NH2-OD1 2.75Å; R18-D38 IonicContact NH2-OD2 3.86Å; R18-D38 PolarHBondContact NH2-OD2 3.08Å; R20-D38 IonicContact NE-OD2 3.96Å; D36-D38 PolarHBondContact O-N 2.82Å; D36-D38 PolarHBondContact OD1-N 2.63Å
39V98.4Very high98Very high73 Ų7360.2 Ų60.244%0.44230%0.299SS..THydrogen-bonded Turntrans-102.2-33.4176.7-176.70000111.5D36 S37 V41 R43D36-V39 HydrophobicContact CB-CB 4.32Å; D36-V39 HydrophobicContact CB-CG2 4.08Å; D36-V39 CarbonylContact O-C 3.56Å; D36-V39 WeakPolarHBondContact O-CA 3.48Å; D36-V39 PolarHBondContact O-N 3.46Å; S37-V39 PolarHBondContact O-N 2.85Å; V39-V41 VanDerWaalsContact C-N 3.29Å; V39-V41 HydrophobicContact CG1-CG2 3.8Å; V39-V41 PolarHBondContact O-N 2.89Å; V39-R43 HydrophobicContact CG1-CG 4.41Å
40G98.3Very high98.2Very high13 Ų1356.8 Ų56.813%0.13429%0.287CS..  trans74.79.9175.700000115.1F35 D36 R67F35-G40 VanDerWaalsContact CE2-C 3.43Å; D36-G40 PolarHBondContact O-N 3.36Å; G40-R67 PolarHBondContact O-NE 3.3Å; G40-R67 PolarHBondContact O-NH2 2.84Å
41V98.6Very high98.2Very high48 Ų4855.4 Ų55.429%0.29129%0.287SS..SBendtrans-141.9158.4175.5-650000111.4V39 R43 L63V39-V41 VanDerWaalsContact C-N 3.29Å; V39-V41 HydrophobicContact CG1-CG2 3.8Å; V39-V41 PolarHBondContact O-N 2.89Å; V41-R43 HydrophobicContact CG2-CG 4.42Å; V41-L63 HydrophobicContact CG1-CD1 4.45Å; V41-L63 HydrophobicContact CG1-CD2 4.29Å
42Y98.7Very high98.1Very high9 Ų956.4 Ų56.44%0.03530%0.295CS..EExtended strand (participates in β ladder)trans-70134.9170.5-69.2-91.6000110Y25 R34 F35 W56 N57 L63 T66Y25-Y42 HydrophobicContact CE2-CD1 4.34Å; Y25-Y42 AromaticContact CE2-CE1 3.77Å; Y25-Y42 HydrophobicContact CE2-CE1 3.77Å; R34-Y42 CarbonylContact O-C 3.49Å; R34-Y42 VanDerWaalsContact O-CA 3.31Å; R34-Y42 WeakPolarHBondContact O-CA 3.49Å; F35-Y42 HydrophobicContact CB-CD1 3.77Å; F35-Y42 HydrophobicContact CB-CE1 3.7Å; F35-Y42 HydrophobicContact CB-CG 4.26Å; F35-Y42 HydrophobicContact CD2-CD2 4.1Å; F35-Y42 HydrophobicContact CD2-CE2 4.07Å; F35-Y42 HydrophobicContact CD2-CG 4.41Å; Y42-W56 HydrophobicContact CD1-CD2 4.26Å; Y42-W56 AromaticContact CD1-CE3 3.33Å; Y42-W56 HydrophobicContact CD1-CE3 3.33Å; Y42-W56 AromaticContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD2-CB 3.67Å; Y42-W56 HydrophobicContact CE1-CD2 4.22Å; Y42-W56 AromaticContact CE1-CE3 3.55Å; Y42-W56 HydrophobicContact CE1-CE3 3.55Å; Y42-W56 AromaticContact CE1-CZ3 4Å; Y42-W56 HydrophobicContact CE1-CZ3 4Å; Y42-W56 HydrophobicContact CE2-CB 3.96Å; Y42-W56 HydrophobicContact CG-CB 3.97Å; Y42-W56 AromaticContact CG-CE3 3.86Å; Y42-W56 HydrophobicContact CG-CE3 3.86Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.35Å; Y42-N57 PolarHBondContact N-OD1 2.87Å; Y42-N57 PolarHBondContact O-ND2 2.03Å; Y42-L63 HydrophobicContact CD2-CD1 4.04Å; Y42-L63 HydrophobicContact CE2-CD1 4.22Å; Y42-T66 HydrophobicContact CE2-CG2 4.32Å; Y42-T66 VanDerWaalsContact OH-CG2 3.32Å; Y42-T66 WeakPolarHBondContact OH-CG2 3.41Å; Y42-T66 PolarHBondContact OH-OG1 3.44Å
43R98.6Very high98.1Very high165 Ų16555.1 Ų55.162%0.62329%0.291SS*.EExtended strand (participates in β ladder)trans-124140.2173.8-60.6-166.577.6179.64.6110.1A33 R34 V39 V41A33-R43 WeakPolarHBondContact CA-O 3.47Å; R34-R43 PolarHBondContact N-O 2.96Å; R34-R43 PolarHBondContact O-N 3.06Å; V39-R43 HydrophobicContact CG1-CG 4.41Å; V41-R43 HydrophobicContact CG2-CG 4.42Å
44A98.4Very high98.1Very high42 Ų4260.8 Ų60.835%0.34732%0.317SS..EExtended strand (participates in β ladder)trans-69.8131167.400000109.6G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.42Å; A44-R50 HydrophobicContact CB-CB 4.25Å; A44-R50 VanDerWaalsContact CB-N 3.34Å; A44-A53 HydrophobicContact CB-CB 4.36Å
45V98.3Very high98.1Very high74 Ų7463.8 Ų63.845%0.44833%0.329SS..SBendtrans-93-29.7172.8178.60000110E31 Y32 R34E31-V45 HydrophobicContact CB-CG1 4.46Å; E31-V45 HydrophobicContact CG-CB 4.28Å; E31-V45 HydrophobicContact CG-CG1 4.39Å; E31-V45 HydrophobicContact CG-CG2 3.97Å; E31-V45 WeakPolarHBondContact O-CB 3.2Å; E31-V45 WeakPolarHBondContact O-CG1 3.42Å; Y32-V45 PolarHBondContact O-N 2.76Å; R34-V45 HydrophobicContact CB-CG2 3.95Å
46T97.9Very high98.1Very high17 Ų1765.8 Ų65.810%0.10434%0.337CS..SBendtrans-124.2162.7174.667.60000110.3E30 E31 Y32 Q48 G49E30-T46 HydrophobicContact CG-CG2 3.88Å; E30-T46 VanDerWaalsContact OE1-CG2 3.22Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.27Å; E31-T46 WeakPolarHBondContact O-CG2 3.36Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.46Å; Y32-T46 PolarHBondContact O-N 2.89Å; T46-Q48 VanDerWaalsContact CB-OE1 3.29Å; T46-Q48 PolarHBondContact O-N 2.71Å; T46-Q48 PolarHBondContact OG1-OE1 3.45Å; T46-Q48 VanDerWaalsContact OG1-OE1 3.09Å; T46-G49 PolarHBondContact O-N 3.36Å
47P97.6Very high98.1Very high102 Ų10267.5 Ų67.566%0.66235%0.346SS*.G310 helixtrans-55-36.8177.3-27.336.3000113.7G49 R50P47-G49 PolarHBondContact O-N 3.16Å; P47-R50 WeakPolarHBondContact O-CB 3.32Å; P47-R50 PolarHBondContact O-N 2.67Å
48Q94.1Very high98.1Very high126 Ų12670.4 Ų70.459%0.58937%0.366SS*.G310 helixtrans-66.8-25180-58.482.2-2.500112.5T46 R50 P51T46-Q48 VanDerWaalsContact CB-OE1 3.29Å; T46-Q48 PolarHBondContact O-N 2.71Å; T46-Q48 PolarHBondContact OG1-OE1 3.45Å; T46-Q48 VanDerWaalsContact OG1-OE1 3.09Å; Q48-R50 VanDerWaalsContact C-N 3.32Å; Q48-P51 WeakPolarHBondContact O-CD 3.48Å; Q48-P51 WeakPolarHBondContact O-CG 3.48Å
49G97.9Very high98.1Very high0 Ų069.3 Ų69.30%036%0.359CS..G310 helixtrans-79.9-9.7177.100000115Y32 A44 T46 P47 V52 A53Y32-G49 WeakPolarHBondContact O-CA 3.31Å; A44-G49 VanDerWaalsContact CB-C 3.42Å; T46-G49 PolarHBondContact O-N 3.36Å; P47-G49 PolarHBondContact O-N 3.16Å; G49-V52 PolarHBondContact O-N 3.4Å; G49-A53 PolarHBondContact O-N 2.9Å
50R98.5Very high98.1Very high157 Ų15773.4 Ų73.459%0.59237%0.371SS*.Hα-helixtrans-55-55.4179-174178.9-62.2-174.60.6113.2A44 P47 Q48 V52 A53 E54A44-R50 HydrophobicContact CB-CB 4.25Å; A44-R50 VanDerWaalsContact CB-N 3.34Å; P47-R50 WeakPolarHBondContact O-CB 3.32Å; P47-R50 PolarHBondContact O-N 2.67Å; Q48-R50 VanDerWaalsContact C-N 3.32Å; R50-V52 PolarHBondContact O-N 2.94Å; R50-A53 PolarHBondContact O-N 2.91Å; R50-E54 HydrophobicContact CG-CG 4.47Å; R50-E54 WeakPolarHBondContact CG-OE1 3.14Å; R50-E54 WeakPolarHBondContact O-CG 3.3Å; R50-E54 PolarHBondContact O-N 3.39Å
51P98.3Very high98.1Very high81 Ų8181.2 Ų81.253%0.52640%0.404SS..Hα-helixtrans-60.1-32.7179.222.9-35.1000112.6Q48 Y55Q48-P51 WeakPolarHBondContact O-CD 3.48Å; Q48-P51 WeakPolarHBondContact O-CG 3.48Å; P51-Y55 VanDerWaalsContact O-CB 3.27Å; P51-Y55 WeakPolarHBondContact O-CB 3.22Å; P51-Y55 PolarHBondContact O-N 3.46Å
52V97.4Very high98Very high39 Ų3981.4 Ų81.424%0.23641%0.405CS..Hα-helixtrans-70.5-46.3179.3-175.20000111.3Y32 G49 R50 E54 Y55 W56Y32-V52 HydrophobicContact CE2-CB 4.19Å; Y32-V52 HydrophobicContact CE2-CG1 4.07Å; Y32-V52 HydrophobicContact CE2-CG2 3.99Å; G49-V52 PolarHBondContact O-N 3.4Å; R50-V52 PolarHBondContact O-N 2.94Å; V52-E54 PolarHBondContact O-N 2.84Å; V52-Y55 PolarHBondContact O-N 2.89Å; V52-W56 HydrophobicContact CG1-CD2 3.82Å; V52-W56 HydrophobicContact CG1-CE3 3.61Å; V52-W56 HydrophobicContact CG1-CH2 3.36Å; V52-W56 HydrophobicContact CG1-CZ2 3.57Å; V52-W56 HydrophobicContact CG1-CZ3 3.4Å; V52-W56 VanDerWaalsContact CG1-CZ3 3.4Å; V52-W56 PolarHBondContact O-N 3.23Å
53A98.4Very high98Very high6 Ų681.6 Ų81.65%0.0541%0.406CS..Hα-helixtrans-62.9-42.3177.300000111.7A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.36Å; G49-A53 PolarHBondContact O-N 2.9Å; R50-A53 PolarHBondContact O-N 2.91Å; A53-N57 VanDerWaalsContact O-CB 3.26Å; A53-N57 WeakPolarHBondContact O-CB 3.49Å; A53-N57 PolarHBondContact O-N 3.35Å; A53-N57 PolarHBondContact O-ND2 3.19Å
54E98.5Very high98Very high120 Ų12078 Ų7856%0.56140%0.396SS*.Hα-helixtrans-60.7-46.7175.5-72.9169.2-175.300111.5R50 V52 W56 N57 S58R50-E54 HydrophobicContact CG-CG 4.47Å; R50-E54 WeakPolarHBondContact CG-OE1 3.14Å; R50-E54 WeakPolarHBondContact O-CG 3.3Å; R50-E54 PolarHBondContact O-N 3.39Å; V52-E54 PolarHBondContact O-N 2.84Å; E54-W56 PolarHBondContact O-N 2.78Å; E54-N57 PolarHBondContact O-N 3.26Å; E54-S58 PolarHBondContact O-N 3.01Å; E54-S58 PolarHBondContact O-OG 3.35Å
55Y98.4Very high98Very high140 Ų14077.7 Ų77.755%0.54940%0.398SS..Hα-helixtrans-63.4-40.8179.3175.9-110.7000113.8P51 V52 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.27Å; P51-Y55 WeakPolarHBondContact O-CB 3.22Å; P51-Y55 PolarHBondContact O-N 3.46Å; V52-Y55 PolarHBondContact O-N 2.89Å; Y55-S58 PolarHBondContact O-OG 3.13Å; Y55-Q59 VanDerWaalsContact CD1-NE2 3.33Å; Y55-Q59 WeakPolarHBondContact O-CG 3.26Å; Y55-Q59 PolarHBondContact O-NE2 3.4Å; Y55-Q59 VanDerWaalsContact O-NE2 3.08Å; Y55-Q59 PolarHBondContact OH-NE2 3.1Å
56W98.4Very high98Very high42 Ų4274.4 Ų74.416%0.15938%0.378CS..Hα-helixtrans-73.2-37.6176.1-69.7-31.2000112.3Y25 A33 Y42 V52 E54 S58 Q59Y25-W56 AromaticContact CD1-CH2 3.45Å; Y25-W56 HydrophobicContact CD1-CH2 3.45Å; Y25-W56 VanDerWaalsContact CD1-CH2 3.45Å; Y25-W56 HydrophobicContact CD1-CZ2 4.3Å; Y25-W56 HydrophobicContact CD1-CZ3 4.17Å; Y25-W56 AromaticContact CD2-CH2 3.75Å; Y25-W56 HydrophobicContact CD2-CH2 3.75Å; Y25-W56 AromaticContact CD2-CZ3 3.57Å; Y25-W56 HydrophobicContact CD2-CZ3 3.57Å; Y25-W56 AromaticContact CE1-CH2 3.31Å; Y25-W56 HydrophobicContact CE1-CH2 3.31Å; Y25-W56 AromaticContact CE1-CZ2 3.87Å; Y25-W56 HydrophobicContact CE1-CZ2 3.87Å; Y25-W56 HydrophobicContact CE1-CZ3 4.01Å; Y25-W56 HydrophobicContact CE2-CE3 4.35Å; Y25-W56 AromaticContact CE2-CH2 3.69Å; Y25-W56 HydrophobicContact CE2-CH2 3.69Å; Y25-W56 AromaticContact CE2-CZ3 3.46Å; Y25-W56 HydrophobicContact CE2-CZ3 3.46Å; Y25-W56 VanDerWaalsContact CE2-CZ3 3.46Å; Y25-W56 AromaticContact CG-CH2 3.64Å; Y25-W56 HydrophobicContact CG-CH2 3.64Å; Y25-W56 AromaticContact CG-CZ3 3.93Å; Y25-W56 HydrophobicContact CG-CZ3 3.93Å; Y25-W56 AromaticContact CZ-CH2 3.43Å; Y25-W56 VanDerWaalsContact CZ-CH2 3.43Å; Y25-W56 AromaticContact CZ-CZ3 3.66Å; A33-W56 HydrophobicContact CB-CZ3 3.99Å; Y42-W56 HydrophobicContact CD1-CD2 4.26Å; Y42-W56 AromaticContact CD1-CE3 3.33Å; Y42-W56 HydrophobicContact CD1-CE3 3.33Å; Y42-W56 AromaticContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD2-CB 3.67Å; Y42-W56 HydrophobicContact CE1-CD2 4.22Å; Y42-W56 AromaticContact CE1-CE3 3.55Å; Y42-W56 HydrophobicContact CE1-CE3 3.55Å; Y42-W56 AromaticContact CE1-CZ3 4Å; Y42-W56 HydrophobicContact CE1-CZ3 4Å; Y42-W56 HydrophobicContact CE2-CB 3.96Å; Y42-W56 HydrophobicContact CG-CB 3.97Å; Y42-W56 AromaticContact CG-CE3 3.86Å; Y42-W56 HydrophobicContact CG-CE3 3.86Å; V52-W56 HydrophobicContact CG1-CD2 3.82Å; V52-W56 HydrophobicContact CG1-CE3 3.61Å; V52-W56 HydrophobicContact CG1-CH2 3.36Å; V52-W56 HydrophobicContact CG1-CZ2 3.57Å; V52-W56 HydrophobicContact CG1-CZ3 3.4Å; V52-W56 VanDerWaalsContact CG1-CZ3 3.4Å; V52-W56 PolarHBondContact O-N 3.23Å; E54-W56 PolarHBondContact O-N 2.78Å; W56-S58 VanDerWaalsContact C-N 3.28Å; W56-S58 PolarHBondContact O-N 2.86Å; W56-Q59 PolarHBondContact O-N 3.35Å; W56-Q59 VanDerWaalsContact O-N 3.16Å
57N98.7Very high98.1Very high51 Ų5177.9 Ų77.927%0.27339%0.389SS..Hα-helixtrans-68-27.3176.3-71.4-27.5000112.8Y42 A53 E54 Q59Y42-N57 WeakPolarHBondContact CB-OD1 3.35Å; Y42-N57 PolarHBondContact N-OD1 2.87Å; Y42-N57 PolarHBondContact O-ND2 2.03Å; A53-N57 VanDerWaalsContact O-CB 3.26Å; A53-N57 WeakPolarHBondContact O-CB 3.49Å; A53-N57 PolarHBondContact O-N 3.35Å; A53-N57 PolarHBondContact O-ND2 3.19Å; E54-N57 PolarHBondContact O-N 3.26Å; N57-Q59 VanDerWaalsContact C-N 3.27Å
58S98.4Very high98.1Very high90 Ų9075.1 Ų75.163%0.62938%0.375SS*.Hα-helixtrans-75-16.9174.165.90000113.4E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.01Å; E54-S58 PolarHBondContact O-OG 3.35Å; Y55-S58 PolarHBondContact O-OG 3.13Å; W56-S58 VanDerWaalsContact C-N 3.28Å; W56-S58 PolarHBondContact O-N 2.86Å; S58-K60 PolarHBondContact O-N 2.95Å
59Q98.6Very high98.3Very high60 Ų6072.2 Ų72.228%0.2836%0.362SS..  trans-94.494.2178.7-72.6177.187.300110.6Y55 W56 N57 E61 V62 L63Y55-Q59 VanDerWaalsContact CD1-NE2 3.33Å; Y55-Q59 WeakPolarHBondContact O-CG 3.26Å; Y55-Q59 PolarHBondContact O-NE2 3.4Å; Y55-Q59 VanDerWaalsContact O-NE2 3.08Å; Y55-Q59 PolarHBondContact OH-NE2 3.1Å; W56-Q59 PolarHBondContact O-N 3.35Å; W56-Q59 VanDerWaalsContact O-N 3.16Å; N57-Q59 VanDerWaalsContact C-N 3.27Å; Q59-E61 VanDerWaalsContact C-N 3.32Å; Q59-E61 PolarHBondContact O-N 2.89Å; Q59-V62 HydrophobicContact CB-CB 3.92Å; Q59-V62 HydrophobicContact CB-CG2 3.82Å; Q59-V62 PolarHBondContact O-N 2.94Å; Q59-V62 VanDerWaalsContact O-N 3.12Å; Q59-L63 PolarHBondContact O-N 3.41Å
60K97.8Very high98.3Very high159 Ų15973.7 Ų73.769%0.69137%0.369SS*.Hα-helixtrans-52.8-46.3-175.5-174.3176.6178.2-1780113.1S58 V62 L63 E64S58-K60 PolarHBondContact O-N 2.95Å; K60-V62 VanDerWaalsContact C-N 3.34Å; K60-V62 PolarHBondContact O-N 2.96Å; K60-L63 PolarHBondContact O-N 2.99Å; K60-E64 HydrophobicContact CG-CG 4.19Å; K60-E64 WeakPolarHBondContact O-CB 3.03Å; K60-E64 WeakPolarHBondContact O-CG 3Å; K60-E64 PolarHBondContact O-N 3.24Å
61E98.1Very high98.3Very high178 Ų17870.4 Ų70.483%0.83236%0.363SS*.Hα-helixtrans-63.4-40.1-178.8-65.2-179.9-179.100112.4Q59 G65Q59-E61 VanDerWaalsContact C-N 3.32Å; Q59-E61 PolarHBondContact O-N 2.89Å; E61-G65 PolarHBondContact O-N 2.93Å
62V97.9Very high98.2Very high52 Ų5270.9 Ų70.932%0.31537%0.365SS..Hα-helixtrans-64.7-47.2176.7175.90000110.3Q59 K60 G65 T66Q59-V62 HydrophobicContact CB-CB 3.92Å; Q59-V62 HydrophobicContact CB-CG2 3.82Å; Q59-V62 PolarHBondContact O-N 2.94Å; Q59-V62 VanDerWaalsContact O-N 3.12Å; K60-V62 VanDerWaalsContact C-N 3.34Å; K60-V62 PolarHBondContact O-N 2.96Å; V62-G65 PolarHBondContact O-N 3.36Å; V62-T66 PolarHBondContact O-N 2.89Å; V62-T66 PolarHBondContact O-OG1 3.12Å
63L98.5Very high98.2Very high13 Ų1371.6 Ų71.67%0.06837%0.369CS..Hα-helixtrans-65.7-45.8-178.2-178.360.8000112.2F35 V41 Y42 Q59 K60 T66 R67F35-L63 HydrophobicContact CD2-CD1 4.32Å; F35-L63 HydrophobicContact CE2-CD1 3.92Å; V41-L63 HydrophobicContact CG1-CD1 4.45Å; V41-L63 HydrophobicContact CG1-CD2 4.29Å; Y42-L63 HydrophobicContact CD2-CD1 4.04Å; Y42-L63 HydrophobicContact CE2-CD1 4.22Å; Q59-L63 PolarHBondContact O-N 3.41Å; K60-L63 PolarHBondContact O-N 2.99Å; L63-T66 PolarHBondContact O-N 3.33Å; L63-R67 WeakPolarHBondContact O-CG 3.38Å; L63-R67 PolarHBondContact O-N 3.25Å
64E98.5Very high98.1Very high88 Ų8871.3 Ų71.341%0.41137%0.367SS..Hα-helixtrans-65.9-39.2176.1-67.1-53.4148.500112K60 T66 R67 A68K60-E64 HydrophobicContact CG-CG 4.19Å; K60-E64 WeakPolarHBondContact O-CB 3.03Å; K60-E64 WeakPolarHBondContact O-CG 3Å; K60-E64 PolarHBondContact O-N 3.24Å; E64-T66 VanDerWaalsContact C-N 3.34Å; E64-T66 PolarHBondContact O-N 3Å; E64-R67 WeakPolarHBondContact O-CB 3.25Å; E64-R67 PolarHBondContact O-N 3Å; E64-R67 IonicContact OE1-CZ 2.72Å; E64-R67 IonicContact OE1-NH1 3.41Å; E64-R67 PolarHBondContact OE1-NH1 2.81Å; E64-R67 IonicContact OE2-NH1 2.63Å; E64-A68 WeakPolarHBondContact O-CB 3.49Å; E64-A68 PolarHBondContact O-N 2.78Å
65G98.4Very high98Very high36 Ų3669 Ų6937%0.37135%0.353SS..Hα-helixtrans-57.9-47.3173.100000111.7E61 V62 R67 A68 E69E61-G65 PolarHBondContact O-N 2.93Å; V62-G65 PolarHBondContact O-N 3.36Å; G65-R67 VanDerWaalsContact C-N 3.32Å; G65-R67 PolarHBondContact O-N 3.45Å; G65-A68 WeakPolarHBondContact O-CB 3.25Å; G65-A68 PolarHBondContact O-N 2.95Å; G65-A68 VanDerWaalsContact O-N 3.13Å; G65-E69 PolarHBondContact O-N 3.43Å; G65-E69 VanDerWaalsContact O-N 3.1Å
66T98.1Very high97.8Very high6 Ų667 Ų674%0.03735%0.349CS..Hα-helixtrans-63.8-37.1178-45.40000112L21 F35 Y42 V62 L63 E64 A68 E69L21-T66 WeakPolarHBondContact CD2-O 3.27Å; F35-T66 HydrophobicContact CB-CG2 4.05Å; F35-T66 HydrophobicContact CD1-CG2 3.55Å; F35-T66 HydrophobicContact CD2-CG2 3.79Å; F35-T66 HydrophobicContact CE1-CG2 3.85Å; F35-T66 HydrophobicContact CE2-CG2 4.07Å; F35-T66 HydrophobicContact CG-CG2 3.52Å; F35-T66 HydrophobicContact CZ-CG2 4.1Å; Y42-T66 HydrophobicContact CE2-CG2 4.32Å; Y42-T66 VanDerWaalsContact OH-CG2 3.32Å; Y42-T66 WeakPolarHBondContact OH-CG2 3.41Å; Y42-T66 PolarHBondContact OH-OG1 3.44Å; V62-T66 PolarHBondContact O-N 2.89Å; V62-T66 PolarHBondContact O-OG1 3.12Å; L63-T66 PolarHBondContact O-N 3.33Å; E64-T66 VanDerWaalsContact C-N 3.34Å; E64-T66 PolarHBondContact O-N 3Å; T66-A68 VanDerWaalsContact C-N 3.34Å; T66-E69 WeakPolarHBondContact O-CB 3.47Å; T66-E69 PolarHBondContact O-N 3.44Å
67R98.6Very high97.6Very high89 Ų8969.1 Ų69.134%0.33636%0.363SS..Hα-helixtrans-63.2-41.7173.8-72.7166.3177.6169.3-2.6111.3F35 G40 L63 E64 G65 E69 L70F35-R67 HydrophobicContact CE2-CG 4.12Å; F35-R67 HydrophobicContact CZ-CG 3.78Å; G40-R67 PolarHBondContact O-NE 3.3Å; G40-R67 PolarHBondContact O-NH2 2.84Å; L63-R67 WeakPolarHBondContact O-CG 3.38Å; L63-R67 PolarHBondContact O-N 3.25Å; E64-R67 WeakPolarHBondContact O-CB 3.25Å; E64-R67 PolarHBondContact O-N 3Å; E64-R67 IonicContact OE1-CZ 2.72Å; E64-R67 IonicContact OE1-NH1 3.41Å; E64-R67 PolarHBondContact OE1-NH1 2.81Å; E64-R67 IonicContact OE2-NH1 2.63Å; G65-R67 VanDerWaalsContact C-N 3.32Å; G65-R67 PolarHBondContact O-N 3.45Å; R67-E69 VanDerWaalsContact C-N 3.3Å; R67-E69 PolarHBondContact O-N 2.91Å; R67-L70 WeakPolarHBondContact O-CB 3.33Å; R67-L70 PolarHBondContact O-N 3.49Å
68A98.6Very high97.3Very high45 Ų4569.1 Ų69.137%0.37236%0.36SS..Hα-helixtrans-68.1-26.4-179.800000113.3E64 G65 T66 L70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.49Å; E64-A68 PolarHBondContact O-N 2.78Å; G65-A68 WeakPolarHBondContact O-CB 3.25Å; G65-A68 PolarHBondContact O-N 2.95Å; G65-A68 VanDerWaalsContact O-N 3.13Å; T66-A68 VanDerWaalsContact C-N 3.34Å; A68-L70 PolarHBondContact O-N 2.65Å; A68-L70 VanDerWaalsContact O-N 3.07Å; A68-D71 PolarHBondContact O-N 2.78Å; A68-T72 HydrophobicContact CB-CG2 4.49Å; A68-T72 PolarHBondContact O-N 3.03Å; A68-T72 PolarHBondContact O-OG1 2.73Å; A68-T72 VanDerWaalsContact O-OG1 3.14Å
69E98.3Very high96.9Very high65 Ų6569.2 Ų69.230%0.30435%0.35SS..Hα-helixtrans-57.1-23176.8-72.8178.7177.900113.4L21 G65 T66 R67 D71 T72 V73 C74L21-E69 HydrophobicContact CD2-CB 3.54Å; G65-E69 PolarHBondContact O-N 3.43Å; G65-E69 VanDerWaalsContact O-N 3.1Å; T66-E69 WeakPolarHBondContact O-CB 3.47Å; T66-E69 PolarHBondContact O-N 3.44Å; R67-E69 VanDerWaalsContact C-N 3.3Å; R67-E69 PolarHBondContact O-N 2.91Å; E69-D71 VanDerWaalsContact C-N 3.26Å; E69-D71 PolarHBondContact O-N 3.45Å; E69-T72 WeakPolarHBondContact CA-OG1 3.39Å; E69-V73 HydrophobicContact CB-CB 4.33Å; E69-V73 HydrophobicContact CB-CG2 4.03Å; E69-V73 HydrophobicContact CG-CG2 3.97Å; E69-V73 WeakPolarHBondContact O-CA 3.36Å; E69-V73 VanDerWaalsContact O-CB 3.25Å; E69-V73 WeakPolarHBondContact O-CB 3.41Å; E69-V73 PolarHBondContact O-N 3.05Å; E69-C74 PolarHBondContact O-N 2.87Å
70L98Very high96.5Very high31 Ų3170.5 Ų70.516%0.16236%0.362CS..Iπ-helixtrans-55.7-43.5172.6-176.568.1000111.8V19 L21 R67 A68 C74 R75V19-L70 HydrophobicContact CB-CD1 4.03Å; V19-L70 HydrophobicContact CG1-CD1 3.71Å; L21-L70 HydrophobicContact CB-CD1 3.89Å; R67-L70 WeakPolarHBondContact O-CB 3.33Å; R67-L70 PolarHBondContact O-N 3.49Å; A68-L70 PolarHBondContact O-N 2.65Å; A68-L70 VanDerWaalsContact O-N 3.07Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.33Å; L70-R75 PolarHBondContact O-N 3.49Å; L70-R75 VanDerWaalsContact O-N 3.16Å
71D97.8Very high95.9Very high88 Ų8864.4 Ų64.447%0.47134%0.341SS..Iπ-helixtrans-93.6-45.4-178.5-63.3-38000110.9A68 E69 V73 R75 H76A68-D71 PolarHBondContact O-N 2.78Å; E69-D71 VanDerWaalsContact C-N 3.26Å; E69-D71 PolarHBondContact O-N 3.45Å; D71-V73 VanDerWaalsContact C-N 3.35Å; D71-V73 PolarHBondContact O-N 2.91Å; D71-R75 WeakPolarHBondContact OD1-CD 3.44Å; D71-R75 IonicContact OD1-CZ 3.41Å; D71-R75 IonicContact OD1-NE 3.66Å; D71-R75 PolarHBondContact OD1-NE 3.03Å; D71-H76 PolarHBondContact O-N 3.2Å
72T97.4Very high95Very high90 Ų9059.6 Ų59.655%0.55232%0.317SS*.Iπ-helixtrans-73.7-25.9-173.864.70000113.3A68 E69 H76A68-T72 HydrophobicContact CB-CG2 4.49Å; A68-T72 PolarHBondContact O-N 3.03Å; A68-T72 PolarHBondContact O-OG1 2.73Å; A68-T72 VanDerWaalsContact O-OG1 3.14Å; E69-T72 WeakPolarHBondContact CA-OG1 3.39Å; T72-H76 VanDerWaalsContact O-CB 3.24Å; T72-H76 WeakPolarHBondContact O-CB 3.22Å
73V96.6Very high93.6Very high55 Ų5565.4 Ų65.433%0.33333%0.334SS..Iπ-helixtrans-110.6-59.7178.4-177.30000110.5E69 D71 N77E69-V73 HydrophobicContact CB-CB 4.33Å; E69-V73 HydrophobicContact CB-CG2 4.03Å; E69-V73 HydrophobicContact CG-CG2 3.97Å; E69-V73 WeakPolarHBondContact O-CA 3.36Å; E69-V73 VanDerWaalsContact O-CB 3.25Å; E69-V73 WeakPolarHBondContact O-CB 3.41Å; E69-V73 PolarHBondContact O-N 3.05Å; D71-V73 VanDerWaalsContact C-N 3.35Å; D71-V73 PolarHBondContact O-N 2.91Å; V73-N77 WeakPolarHBondContact CG1-ND2 3.37Å; V73-N77 WeakPolarHBondContact O-CB 3.46Å; V73-N77 PolarHBondContact O-N 3.41Å; V73-N77 PolarHBondContact O-ND2 3.2Å
74C97.3Very high92.1Very high0 Ų066.4 Ų66.40%035%0.347CS..Iπ-helixtrans-66.7-57-171.9-63.40000112.4C10 F12 V19 E69 L70 N77 Y78C10-C74 HydrophobicContact CB-CB 3.57Å; C10-C74 WeakPolarHBondContact CB-SG 3.49Å; C10-C74 WeakPolarHBondContact SG-CA 3.49Å; C10-C74 WeakPolarHBondContact SG-CB 3.47Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.37Å; F12-C74 HydrophobicContact CE1-CB 4.28Å; F12-C74 HydrophobicContact CZ-CB 3.99Å; F12-C74 VanDerWaalsContact CZ-O 3.26Å; F12-C74 WeakPolarHBondContact CZ-O 3.45Å; V19-C74 HydrophobicContact CG1-CB 3.7Å; E69-C74 PolarHBondContact O-N 2.87Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.33Å; C74-N77 PolarHBondContact O-N 3.46Å; C74-Y78 WeakPolarHBondContact O-CB 3.44Å; C74-Y78 PolarHBondContact O-N 2.98Å
75R96.1Very high90.6Very high71 Ų7167.6 Ų67.627%0.26836%0.355SS..Iπ-helixtrans-63-46.3180-69.4-177.6-164.7-82.2-3.6111.8T16 V19 L70 D71 N77 Y78 E79T16-R75 PolarHBondContact O-NH1 3.48Å; V19-R75 HydrophobicContact CG2-CG 4.03Å; L70-R75 PolarHBondContact O-N 3.49Å; L70-R75 VanDerWaalsContact O-N 3.16Å; D71-R75 WeakPolarHBondContact OD1-CD 3.44Å; D71-R75 IonicContact OD1-CZ 3.41Å; D71-R75 IonicContact OD1-NE 3.66Å; D71-R75 PolarHBondContact OD1-NE 3.03Å; R75-N77 PolarHBondContact O-N 2.98Å; R75-Y78 WeakPolarHBondContact O-CB 3.34Å; R75-Y78 PolarHBondContact O-N 3.24Å; R75-E79 WeakPolarHBondContact O-CG 3.34Å; R75-E79 PolarHBondContact O-N 3.16Å
76H94.5Very high89.1Confident98 Ų9870.8 Ų70.845%0.45436%0.363SS..Hα-helixtrans-54.3-51.7177.4-179.768.5000112.2D71 T72 Y78 E79 V80D71-H76 PolarHBondContact O-N 3.2Å; T72-H76 VanDerWaalsContact O-CB 3.24Å; T72-H76 WeakPolarHBondContact O-CB 3.22Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 3.4Å; H76-E79 PolarHBondContact O-N 2.93Å; H76-V80 WeakPolarHBondContact O-CG2 3.35Å; H76-V80 PolarHBondContact O-N 3.44Å
77N94.1Very high87.5Confident86 Ų8676.1 Ų76.146%0.4639%0.388SS..Hα-helixtrans-67.7-33.1-178.9-70.1-17.9000112.4V73 C74 R75 V80 A81V73-N77 WeakPolarHBondContact CG1-ND2 3.37Å; V73-N77 WeakPolarHBondContact O-CB 3.46Å; V73-N77 PolarHBondContact O-N 3.41Å; V73-N77 PolarHBondContact O-ND2 3.2Å; C74-N77 PolarHBondContact O-N 3.46Å; R75-N77 PolarHBondContact O-N 2.98Å; N77-V80 PolarHBondContact O-N 3.14Å; N77-A81 VanDerWaalsContact O-CB 3.22Å; N77-A81 WeakPolarHBondContact O-CB 3.49Å; N77-A81 PolarHBondContact O-N 3.42Å
78Y92.3Very high85.7Confident52 Ų5281.9 Ų81.920%0.20441%0.409CS..Hα-helixtrans-60.9-46.6172.1-178.1-85.8000111.3F12 T16 C74 R75 H76 V80 A81 F82F12-Y78 HydrophobicContact CB-CD2 4.26Å; F12-Y78 HydrophobicContact CB-CE2 4.21Å; F12-Y78 AromaticContact CD1-CD2 3.55Å; F12-Y78 HydrophobicContact CD1-CD2 3.55Å; F12-Y78 HydrophobicContact CD1-CE2 4.24Å; F12-Y78 AromaticContact CD1-CG 3.93Å; F12-Y78 HydrophobicContact CD1-CG 3.93Å; F12-Y78 AromaticContact CD2-CD2 3.92Å; F12-Y78 HydrophobicContact CD2-CD2 3.92Å; F12-Y78 VanDerWaalsContact CE1-CB 3.46Å; F12-Y78 AromaticContact CE1-CD2 3.81Å; F12-Y78 HydrophobicContact CE1-CD2 3.81Å; F12-Y78 AromaticContact CE1-CG 3.86Å; F12-Y78 HydrophobicContact CE1-CG 3.86Å; F12-Y78 HydrophobicContact CE2-CD2 4.14Å; F12-Y78 AromaticContact CG-CD2 3.63Å; F12-Y78 HydrophobicContact CG-CD2 3.63Å; F12-Y78 HydrophobicContact CG-CE2 4.09Å; F12-Y78 HydrophobicContact CG-CG 4.45Å; F12-Y78 HydrophobicContact CZ-CD2 4.09Å; F12-Y78 HydrophobicContact CZ-CG 4.3Å; T16-Y78 HydrophobicContact CG2-CD1 3.36Å; T16-Y78 HydrophobicContact CG2-CE1 3.7Å; T16-Y78 HydrophobicContact CG2-CG 3.91Å; C74-Y78 WeakPolarHBondContact O-CB 3.44Å; C74-Y78 PolarHBondContact O-N 2.98Å; R75-Y78 WeakPolarHBondContact O-CB 3.34Å; R75-Y78 PolarHBondContact O-N 3.24Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 3.4Å; Y78-V80 PolarHBondContact O-N 2.97Å; Y78-A81 PolarHBondContact O-N 3.42Å; Y78-F82 HydrophobicContact CD1-CB 4.26Å; Y78-F82 HydrophobicContact CE1-CB 3.99Å; Y78-F82 HydrophobicContact CE1-CD2 4.28Å; Y78-F82 HydrophobicContact CE1-CG 4.13Å; Y78-F82 WeakPolarHBondContact O-CA 3.37Å; Y78-F82 WeakPolarHBondContact O-CB 3.09Å; Y78-F82 PolarHBondContact O-N 3Å
79E89.3Confident83.6Confident92 Ų9293.3 Ų93.343%0.4344%0.443SS..Hα-helixtrans-62.7-43.7178.9-70.8178.6-175.100112R75 H76 R83R75-E79 WeakPolarHBondContact O-CG 3.34Å; R75-E79 PolarHBondContact O-N 3.16Å; H76-E79 PolarHBondContact O-N 2.93Å; E79-R83 WeakPolarHBondContact O-CB 3.49Å; E79-R83 WeakPolarHBondContact O-CG 3.24Å; E79-R83 PolarHBondContact O-N 3.07Å
80V89.7Confident82.8Confident86 Ų8694.8 Ų94.852%0.52145%0.45SS..Hα-helixtrans-61.5-48.2176.3173.70000110.7H76 N77 Y78 G84H76-V80 WeakPolarHBondContact O-CG2 3.35Å; H76-V80 PolarHBondContact O-N 3.44Å; N77-V80 PolarHBondContact O-N 3.14Å; Y78-V80 PolarHBondContact O-N 2.97Å; V80-G84 WeakPolarHBondContact O-CA 3.14Å; V80-G84 PolarHBondContact O-N 3.36Å
81A86.1Confident82Confident32 Ų3298.1 Ų98.126%0.26447%0.465SS..Hα-helixtrans-69.6-38.4179.700000112.6N77 Y78 G84 I85 L86N77-A81 VanDerWaalsContact O-CB 3.22Å; N77-A81 WeakPolarHBondContact O-CB 3.49Å; N77-A81 PolarHBondContact O-N 3.42Å; Y78-A81 PolarHBondContact O-N 3.42Å; A81-G84 PolarHBondContact O-N 3.45Å; A81-I85 HydrophobicContact CB-CD1 4.39Å; A81-I85 WeakPolarHBondContact O-CA 3.47Å; A81-I85 VanDerWaalsContact O-CB 3.3Å; A81-I85 WeakPolarHBondContact O-CB 3.19Å; A81-I85 PolarHBondContact O-N 3.43Å; A81-L86 PolarHBondContact O-N 2.74Å
82F78.6Confident81.1Confident76 Ų7698.7 Ų98.733%0.33347%0.465SS..Iπ-helixtrans-64.7-50.7179.8-176.2-105.9000110.7Y78 L86 Q87Y78-F82 HydrophobicContact CD1-CB 4.26Å; Y78-F82 HydrophobicContact CE1-CB 3.99Å; Y78-F82 HydrophobicContact CE1-CD2 4.28Å; Y78-F82 HydrophobicContact CE1-CG 4.13Å; Y78-F82 WeakPolarHBondContact O-CA 3.37Å; Y78-F82 WeakPolarHBondContact O-CB 3.09Å; Y78-F82 PolarHBondContact O-N 3Å; F82-L86 HydrophobicContact CD2-CB 4.16Å; F82-L86 HydrophobicContact CD2-CD1 4.13Å; F82-L86 PolarHBondContact O-N 3.48Å; F82-Q87 HydrophobicContact CD1-CG 3.99Å; F82-Q87 HydrophobicContact CD2-CG 4.38Å; F82-Q87 HydrophobicContact CE1-CG 3.72Å; F82-Q87 HydrophobicContact CE2-CG 4.1Å; F82-Q87 HydrophobicContact CG-CG 4.33Å; F82-Q87 HydrophobicContact CZ-CG 3.76Å; F82-Q87 WeakPolarHBondContact O-CB 3.47Å; F82-Q87 WeakPolarHBondContact O-CG 3.45Å; F82-Q87 PolarHBondContact O-N 2.75Å
83R69.9Low80.2Confident175 Ų17599.2 Ų99.266%0.6646%0.459SS*.Iπ-helixtrans-68.3-34.5177-67.1179.1180175.44.3112.9E79E79-R83 WeakPolarHBondContact O-CB 3.49Å; E79-R83 WeakPolarHBondContact O-CG 3.24Å; E79-R83 PolarHBondContact O-N 3.07Å
84G66.6Low79.2Confident33 Ų33101.9 Ų101.934%0.3447%0.467SS..Iπ-helixtrans-90.4-35.3-172.100000115.4V80 A81 R88V80-G84 WeakPolarHBondContact O-CA 3.14Å; V80-G84 PolarHBondContact O-N 3.36Å; A81-G84 PolarHBondContact O-N 3.45Å; G84-R88 VanDerWaalsContact O-CD 3.22Å; G84-R88 WeakPolarHBondContact O-CD 3.39Å; G84-R88 WeakPolarHBondContact O-CG 3.36Å
85I67.2Low78Confident113 Ų113108.7 Ų108.758%0.57950%0.499SS*.Iπ-helixtrans-121.5-47-167.1-58.8170.1000111.1A81A81-I85 HydrophobicContact CB-CD1 4.39Å; A81-I85 WeakPolarHBondContact O-CA 3.47Å; A81-I85 VanDerWaalsContact O-CB 3.3Å; A81-I85 WeakPolarHBondContact O-CB 3.19Å; A81-I85 PolarHBondContact O-N 3.43Å
86L66Low76.7Confident103 Ų103111.4 Ų111.454%0.53952%0.515SS..Iπ-helixtrans-82-35.9-172-60.2174.8000113.1A81 F82A81-L86 PolarHBondContact O-N 2.74Å; F82-L86 HydrophobicContact CD2-CB 4.16Å; F82-L86 HydrophobicContact CD2-CD1 4.13Å; F82-L86 PolarHBondContact O-N 3.48Å
87Q65.4Low75.3Confident119 Ų119112.5 Ų112.556%0.55652%0.52SS*.THydrogen-bonded Turntrans-86.1-6.8178-71.1-170.5-4400114.4F82 R89F82-Q87 HydrophobicContact CD1-CG 3.99Å; F82-Q87 HydrophobicContact CD2-CG 4.38Å; F82-Q87 HydrophobicContact CE1-CG 3.72Å; F82-Q87 HydrophobicContact CE2-CG 4.1Å; F82-Q87 HydrophobicContact CG-CG 4.33Å; F82-Q87 HydrophobicContact CZ-CG 3.76Å; F82-Q87 WeakPolarHBondContact O-CB 3.47Å; F82-Q87 WeakPolarHBondContact O-CG 3.45Å; F82-Q87 PolarHBondContact O-N 2.75Å; Q87-R89 VanDerWaalsContact C-N 3.26Å; Q87-R89 PolarHBondContact O-N 2.94Å
88R59.7Low73.7Confident209 Ų209114.7 Ų114.779%0.78953%0.525SS*.THydrogen-bonded Turntrans-89.419.8177.1-66.6-162.5-177.9-161.3-0.8113.5G84G84-R88 VanDerWaalsContact O-CD 3.22Å; G84-R88 WeakPolarHBondContact O-CD 3.39Å; G84-R88 WeakPolarHBondContact O-CG 3.36Å
89R53.8Low72Confident286 Ų286120.4 Ų120.4100%1.07955%0.554SS**  trans-1120175.3-73.6-173.5175.9-173.5-1.2110.6Q87Q87-R89 VanDerWaalsContact C-N 3.26Å; Q87-R89 PolarHBondContact O-N 2.94Å

Retrieved 89 of 89 residues in 97 ms (Link to these results)

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