A0A076JWY8_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A076JWY8, Species HUMAN (Homo sapiens, Human), Gene HLA-DRB1, 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
1R84.3Confident96Very high282 Ų28294.6 Ų94.6100%1.06443%0.431SS*.  0129.40177.6179.7178.8-1770.4106.9N28R1-N28 PolarHBondContact O-OD1 3.29Å
2F92.3Very high95.9Very high133 Ų13392.5 Ų92.558%0.58342%0.421SS*.  trans-90.8140176.4166.5-86.7000109.7E4 H27 N28F2-E4 HydrophobicContact CD1-CG 4.42Å; F2-E4 HydrophobicContact CE1-CB 4.39Å; F2-E4 HydrophobicContact CE1-CG 3.37Å; F2-E4 HydrophobicContact CE2-CG 4.11Å; F2-E4 VanDerWaalsContact CE2-OE1 3.29Å; F2-E4 WeakPolarHBondContact CE2-OE1 3.39Å; F2-E4 HydrophobicContact CZ-CG 3.19Å; F2-E4 WeakPolarHBondContact CZ-OE1 3.49Å; F2-H27 AromaticContact CD2-CE1 3.35Å; F2-H27 WeakPolarHBondContact CD2-CE1 3.12Å; F2-H27 AromaticContact CD2-ND1 3.83Å; F2-H27 AromaticContact CE2-CE1 3.13Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.47Å; F2-H27 AromaticContact CE2-ND1 3.28Å; F2-H27 VanDerWaalsContact CE2-ND1 3.28Å; F2-H27 WeakPolarHBondContact CE2-ND1 3.44Å; F2-N28 WeakPolarHBondContact CA-OD1 3.39Å
3L96.8Very high95.8Very high66 Ų6693.6 Ų93.635%0.34642%0.424SS..  trans-139.4124.6178177.666.3000109.9Q5 N28L3-Q5 HydrophobicContact CD1-CG 4.28Å; L3-Q5 HydrophobicContact CD2-CG 4.14Å; L3-Q5 HydrophobicContact CG-CG 3.96Å; L3-N28 PolarHBondContact N-OD1 3.44Å; L3-N28 PolarHBondContact O-N 3.49Å
4E96.8Very high95.5Very high83 Ų8396.9 Ų96.939%0.38845%0.447SS..EExtended strand (participates in β ladder)trans-106.5138169.2-70.5-70153.700109.2F2 F26 H27F2-E4 HydrophobicContact CD1-CG 4.42Å; F2-E4 HydrophobicContact CE1-CB 4.39Å; F2-E4 HydrophobicContact CE1-CG 3.37Å; F2-E4 HydrophobicContact CE2-CG 4.11Å; F2-E4 VanDerWaalsContact CE2-OE1 3.29Å; F2-E4 WeakPolarHBondContact CE2-OE1 3.39Å; F2-E4 HydrophobicContact CZ-CG 3.19Å; F2-E4 WeakPolarHBondContact CZ-OE1 3.49Å; E4-F26 WeakPolarHBondContact CA-O 3.34Å; E4-H27 IonicContact OE1-CE1 3.98Å; E4-H27 IonicContact OE1-CG 3.3Å; E4-H27 IonicContact OE1-ND1 3.7Å; E4-H27 PolarHBondContact OE1-ND1 2.88Å
5Q98.2Very high95Very high75 Ų7592.5 Ų92.535%0.3544%0.439SS..EExtended strand (participates in β ladder)trans-134.7143.6175.3-56.3-178.3-42.600110.3L3 F26L3-Q5 HydrophobicContact CD1-CG 4.28Å; L3-Q5 HydrophobicContact CD2-CG 4.14Å; L3-Q5 HydrophobicContact CG-CG 3.96Å; Q5-F26 HydrophobicContact CB-CB 4.21Å; Q5-F26 HydrophobicContact CB-CD2 4.35Å; Q5-F26 PolarHBondContact N-O 2.72Å; Q5-F26 PolarHBondContact O-N 3.2Å
6V97.9Very high94.9Very high74 Ų7490.6 Ų90.645%0.44844%0.436SS..EExtended strand (participates in β ladder)trans-122.6135.3171.5-175.10000107.7R24 Y25V6-R24 CarbonylContact C-O 3.55Å; V6-R24 WeakPolarHBondContact CA-O 3.35Å; V6-Y25 HydrophobicContact CB-CD1 4.46Å; V6-Y25 HydrophobicContact CB-CE1 4.45Å; V6-Y25 HydrophobicContact CG1-CD1 4.18Å; V6-Y25 HydrophobicContact CG1-CE1 3.84Å; V6-Y25 HydrophobicContact CG2-CD1 3.6Å; V6-Y25 HydrophobicContact CG2-CE1 3.72Å; V6-Y25 HydrophobicContact CG2-CG 4.48Å
7K98.3Very high94.7Very high94 Ų9493.5 Ų93.541%0.40945%0.448SS..EExtended strand (participates in β ladder)trans-126.1121.6175.6-63.2-173.5179.6179.90109.8E9 R24 F26K7-E9 HydrophobicContact CB-CG 3.97Å; K7-R24 HydrophobicContact CB-CB 4.49Å; K7-R24 PolarHBondContact N-O 3.25Å; K7-R24 PolarHBondContact O-N 2.92Å; K7-F26 HydrophobicContact CB-CE2 4.16Å; K7-F26 HydrophobicContact CD-CE2 3.79Å; K7-F26 HydrophobicContact CD-CZ 4.14Å; K7-F26 HydrophobicContact CG-CD2 4.48Å; K7-F26 HydrophobicContact CG-CE2 3.85Å
8H97.9Very high94.8Very high88 Ų8897.5 Ų97.541%0.40746%0.458SS..EExtended strand (participates in β ladder)trans-100.996.4168.3-55.2-52.7000107.7F21 L22 D23 Y73H8-F21 HydrophobicContact CB-CE2 4.11Å; H8-L22 CarbonylContact C-O 3.5Å; H8-L22 WeakPolarHBondContact CA-O 3.31Å; H8-D23 IonicContact CE1-OD1 3.43Å; H8-D23 PolarHBondContact CE1-OD1 3.38Å; H8-D23 IonicContact ND1-OD1 2.71Å; H8-D23 PolarHBondContact ND1-OD1 2.95Å; H8-Y73 HydrophobicContact CB-CE1 4.31Å
9E98.3Very high95Very high42 Ų4293.1 Ų93.120%0.19644%0.439CS..EExtended strand (participates in β ladder)trans-102.5141.6-174.9-51.5176.2-157.400110.4K7 H11 F21 L22 R24K7-E9 HydrophobicContact CB-CG 3.97Å; E9-H11 IonicContact OE2-CE1 2.71Å; E9-H11 IonicContact OE2-NE2 3.52Å; E9-H11 PolarHBondContact OE2-NE2 3.19Å; E9-F21 WeakPolarHBondContact O-CA 3.45Å; E9-L22 HydrophobicContact CB-CB 4.23Å; E9-L22 PolarHBondContact N-O 2.92Å; E9-L22 PolarHBondContact O-N 3.4Å; E9-R24 WeakPolarHBondContact OE1-CD 3.42Å; E9-R24 IonicContact OE1-CZ 3.8Å; E9-R24 IonicContact OE1-NE 2.91Å; E9-R24 IonicContact OE1-NH1 3.81Å; E9-R24 PolarHBondContact OE1-NH1 2.88Å; E9-R24 IonicContact OE2-NH1 2.82Å
10C98.1Very high95.1Very high34 Ų3492 Ų9223%0.2343%0.43CS..EExtended strand (participates in β ladder)trans-122.1116.6173.2-63.20000108.6F12 R20 C74C10-F12 HydrophobicContact CB-CD2 4.28Å; C10-F12 HydrophobicContact CB-CE2 3.39Å; C10-F12 HydrophobicContact CB-CZ 3.62Å; C10-F12 WeakPolarHBondContact O-CD2 3.37Å; C10-R20 WeakPolarHBondContact CA-O 3.17Å; C10-C74 HydrophobicContact CB-CB 3.61Å; C10-C74 WeakPolarHBondContact CB-SG 3.19Å; C10-C74 WeakPolarHBondContact SG-CA 3.36Å; C10-C74 WeakPolarHBondContact SG-CB 3.13Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.69Å
11H97.1Very high95.3Very high70 Ų7087.7 Ų87.732%0.32441%0.41SS..EExtended strand (participates in β ladder)trans-104.9117.5-179.9-67.8-154.1000108.2E9 F13 V19 R20E9-H11 IonicContact OE2-CE1 2.71Å; E9-H11 IonicContact OE2-NE2 3.52Å; E9-H11 PolarHBondContact OE2-NE2 3.19Å; H11-F13 HydrophobicContact CB-CE2 4.11Å; H11-F13 HydrophobicContact CB-CZ 4.38Å; H11-V19 WeakPolarHBondContact O-CA 3.46Å; H11-R20 HydrophobicContact CB-CB 4.34Å; H11-R20 PolarHBondContact N-O 3.21Å; H11-R20 PolarHBondContact O-N 3.43Å
12F95.2Very high96Very high69 Ų6974.8 Ų74.830%0.30336%0.362SS..EExtended strand (participates in β ladder)trans-106.8132-173.8-63.4-87.3000110.4C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.28Å; C10-F12 HydrophobicContact CB-CE2 3.39Å; C10-F12 HydrophobicContact CB-CZ 3.62Å; C10-F12 WeakPolarHBondContact O-CD2 3.37Å; F12-G15 WeakPolarHBondContact CB-O 3.2Å; F12-T16 HydrophobicContact CD1-CG2 4.44Å; F12-V19 HydrophobicContact CD1-CB 4.42Å; F12-V19 HydrophobicContact CD1-CG1 4Å; F12-V19 HydrophobicContact CD1-CG2 3.67Å; F12-V19 HydrophobicContact CE1-CG1 3.76Å; F12-V19 HydrophobicContact CE1-CG2 3.94Å; F12-V19 HydrophobicContact CZ-CG1 4.37Å; F12-C74 HydrophobicContact CE1-CB 4.27Å; F12-C74 HydrophobicContact CZ-CB 3.97Å; F12-C74 WeakPolarHBondContact CZ-O 3.43Å; F12-Y78 AromaticContact CD1-CD2 3.69Å; F12-Y78 HydrophobicContact CD1-CD2 3.69Å; F12-Y78 HydrophobicContact CD1-CE2 4.24Å; F12-Y78 HydrophobicContact CD1-CG 4.2Å; F12-Y78 HydrophobicContact CD2-CD2 4.01Å; F12-Y78 HydrophobicContact CD2-CE2 4.47Å; F12-Y78 AromaticContact CE1-CD2 3.67Å; F12-Y78 HydrophobicContact CE1-CD2 3.67Å; F12-Y78 AromaticContact CE1-CG 3.88Å; F12-Y78 HydrophobicContact CE1-CG 3.88Å; F12-Y78 AromaticContact CE2-CD2 3.97Å; F12-Y78 HydrophobicContact CE2-CD2 3.97Å; F12-Y78 AromaticContact CG-CD2 3.89Å; F12-Y78 HydrophobicContact CG-CD2 3.89Å; F12-Y78 HydrophobicContact CG-CE2 4.17Å; F12-Y78 AromaticContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CG 4.19Å
13F93.8Very high96.3Very high107 Ų10768.4 Ų68.447%0.46933%0.334SS..EExtended strand (participates in β ladder)trans-125.6127.9175.5-53.6-89.9000109.2H11 R18H11-F13 HydrophobicContact CB-CE2 4.11Å; H11-F13 HydrophobicContact CB-CZ 4.38Å; F13-R18 HydrophobicContact CB-CB 4.16Å; F13-R18 HydrophobicContact CD2-CB 4.45Å; F13-R18 PolarHBondContact N-O 3.18Å; F13-R18 PolarHBondContact O-N 3.13Å
14N91.6Very high96.4Very high139 Ų13967.8 Ų67.874%0.74333%0.327SS*.THydrogen-bonded Turntrans51.458.4-174.8-61.3-16.7000112.3T16 E17N14-T16 PolarHBondContact O-N 3.35Å; N14-E17 HydrophobicContact CB-CB 4.4Å; N14-E17 WeakPolarHBondContact CB-OE2 3.39Å; N14-E17 PolarHBondContact O-N 3.29Å
15G88.1Confident96.5Very high32 Ų3265.5 Ų65.533%0.3332%0.315SS..THydrogen-bonded Turntrans69.3-126.7-17300000110.8F12F12-G15 WeakPolarHBondContact CB-O 3.2Å
16T93.3Very high96.5Very high62 Ų6262.6 Ų62.638%0.3830%0.301SS..THydrogen-bonded Turntrans-102.19.9-179.659.30000114F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.44Å; N14-T16 PolarHBondContact O-N 3.35Å; T16-R75 HydrophobicContact CG2-CG 4.4Å; T16-R75 PolarHBondContact O-NE 2.65Å; T16-R75 VanDerWaalsContact O-NE 3.09Å; T16-R75 PolarHBondContact O-NH2 3.49Å; T16-Y78 HydrophobicContact CG2-CD1 3.45Å; T16-Y78 VanDerWaalsContact CG2-CD1 3.45Å; T16-Y78 HydrophobicContact CG2-CE1 3.9Å; T16-Y78 HydrophobicContact CG2-CG 3.85Å
17E92.3Very high96.4Very high139 Ų13961.4 Ų61.465%0.6529%0.291SS*.THydrogen-bonded Turntrans-59.1-51.6179.8-172.8-175.3179.300110.4N14N14-E17 HydrophobicContact CB-CB 4.4Å; N14-E17 WeakPolarHBondContact CB-OE2 3.39Å; N14-E17 PolarHBondContact O-N 3.29Å
18R96.6Very high96.3Very high166 Ų16660.3 Ų60.363%0.62629%0.289SS*.EExtended strand (participates in β ladder)trans-122.1123.2173.7-68.417963.3-166.4-1.8109.9F13F13-R18 HydrophobicContact CB-CB 4.16Å; F13-R18 HydrophobicContact CD2-CB 4.45Å; F13-R18 PolarHBondContact N-O 3.18Å; F13-R18 PolarHBondContact O-N 3.13Å
19V97.9Very high96.2Very high14 Ų1463.8 Ų63.89%0.08531%0.306CS..EExtended strand (participates in β ladder)trans-130.7129.8-177.8-175.50000108.5H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.46Å; F12-V19 HydrophobicContact CD1-CB 4.42Å; F12-V19 HydrophobicContact CD1-CG1 4Å; F12-V19 HydrophobicContact CD1-CG2 3.67Å; F12-V19 HydrophobicContact CE1-CG1 3.76Å; F12-V19 HydrophobicContact CE1-CG2 3.94Å; F12-V19 HydrophobicContact CZ-CG1 4.37Å; V19-V70 HydrophobicContact CB-CG1 3.82Å; V19-V70 HydrophobicContact CG1-CG1 3.98Å; V19-V70 WeakPolarHBondContact O-CG1 3.2Å; V19-C74 HydrophobicContact CG1-CB 3.51Å; V19-R75 HydrophobicContact CG2-CG 3.91Å
20R98.3Very high96.1Very high71 Ų7167.2 Ų67.227%0.26832%0.322SS..EExtended strand (participates in β ladder)trans-116.5127.6175-179.6-179.1-179.3-170.11.7109.6C10 H11 L22 D36 S37 D38C10-R20 WeakPolarHBondContact CA-O 3.17Å; H11-R20 HydrophobicContact CB-CB 4.34Å; H11-R20 PolarHBondContact N-O 3.21Å; H11-R20 PolarHBondContact O-N 3.43Å; R20-L22 HydrophobicContact CG-CD2 4.46Å; R20-D36 IonicContact CZ-OD1 2.71Å; R20-D36 IonicContact CZ-OD2 3.62Å; R20-D36 IonicContact NE-OD1 2.81Å; R20-D36 PolarHBondContact NE-OD1 3.08Å; R20-D36 IonicContact NE-OD2 3.61Å; R20-D36 PolarHBondContact NE-OD2 2.94Å; R20-D36 IonicContact NH2-OD1 3.79Å; R20-D36 IonicContact NH2-OD2 3.8Å; R20-D36 PolarHBondContact NH2-OD2 2.84Å; R20-S37 WeakPolarHBondContact CA-OG 3.03Å; R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 IonicContact NE-OD2 2.82Å
21F98.6Very high96.2Very high2 Ų266.4 Ų66.41%0.00932%0.315CS..EExtended strand (participates in β ladder)trans-101.8131.7175.1173.7-109.6000110.1H8 E9 D23 F35 S37 E69 V70 Y73H8-F21 HydrophobicContact CB-CE2 4.11Å; E9-F21 WeakPolarHBondContact O-CA 3.45Å; F21-D23 HydrophobicContact CE1-CB 3.9Å; F21-D23 HydrophobicContact CZ-CB 3.93Å; F21-F35 AromaticContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CE1 4.02Å; F21-F35 HydrophobicContact CE1-CD1 4.16Å; F21-F35 HydrophobicContact CE1-CE1 4.45Å; F21-S37 PolarHBondContact N-OG 2.79Å; F21-S37 PolarHBondContact O-N 3.08Å; F21-S37 PolarHBondContact O-OG 3.43Å; F21-E69 HydrophobicContact CD1-CB 3.69Å; F21-E69 HydrophobicContact CD1-CG 4.31Å; F21-E69 HydrophobicContact CD2-CB 4.15Å; F21-E69 HydrophobicContact CE1-CB 3.65Å; F21-E69 HydrophobicContact CE1-CG 3.79Å; F21-E69 HydrophobicContact CE2-CB 4.1Å; F21-E69 HydrophobicContact CG-CB 3.93Å; F21-E69 HydrophobicContact CZ-CB 3.85Å; F21-E69 HydrophobicContact CZ-CG 3.92Å; F21-V70 HydrophobicContact CB-CG2 3.96Å; F21-Y73 HydrophobicContact CD2-CD1 4.4Å; F21-Y73 HydrophobicContact CE2-CD1 4.13Å; F21-Y73 HydrophobicContact CE2-CE1 4.43Å
22L98.7Very high96.2Very high10 Ų1064.3 Ų64.35%0.05231%0.305CS..EExtended strand (participates in β ladder)trans-123.1126.7174.7-61.6172.7000109.6H8 E9 R20 R24 F35 D36H8-L22 CarbonylContact C-O 3.5Å; H8-L22 WeakPolarHBondContact CA-O 3.31Å; E9-L22 HydrophobicContact CB-CB 4.23Å; E9-L22 PolarHBondContact N-O 2.92Å; E9-L22 PolarHBondContact O-N 3.4Å; R20-L22 HydrophobicContact CG-CD2 4.46Å; L22-R24 HydrophobicContact CB-CG 4Å; L22-F35 WeakPolarHBondContact CA-O 3.03Å; L22-D36 HydrophobicContact CD2-CB 3.93Å
23D98.6Very high96.4Very high0 Ų061 Ų610%029%0.29CS..EExtended strand (participates in β ladder)trans-112.4103.6170.2-178.625.9000108.5H8 F21 Y25 R34 F35 Y42 R66H8-D23 IonicContact CE1-OD1 3.43Å; H8-D23 PolarHBondContact CE1-OD1 3.38Å; H8-D23 IonicContact ND1-OD1 2.71Å; H8-D23 PolarHBondContact ND1-OD1 2.95Å; F21-D23 HydrophobicContact CE1-CB 3.9Å; F21-D23 HydrophobicContact CZ-CB 3.93Å; D23-Y25 VanDerWaalsContact CG-CE2 3.46Å; D23-Y25 WeakPolarHBondContact OD1-CE2 3.34Å; D23-Y25 PolarHBondContact OD1-OH 3.05Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.37Å; D23-Y25 PolarHBondContact OD2-OH 3.05Å; D23-R34 CarbonylContact O-C 3.47Å; D23-R34 WeakPolarHBondContact O-CA 3.35Å; D23-F35 HydrophobicContact CB-CB 4.11Å; D23-F35 PolarHBondContact N-O 3.06Å; D23-F35 PolarHBondContact O-N 3.41Å; D23-Y42 PolarHBondContact OD2-OH 3.42Å; D23-R66 IonicContact OD2-CZ 3.33Å; D23-R66 IonicContact OD2-NE 2.75Å; D23-R66 PolarHBondContact OD2-NE 2.91Å; D23-R66 IonicContact OD2-NH2 3.21Å
24R98.6Very high96.6Very high52 Ų5259.6 Ų59.620%0.19628%0.282CS..EExtended strand (participates in β ladder)trans-119.9135.1-166-58.2172.669-164.65.1111.4V6 K7 E9 L22 F26 E31 R34V6-R24 CarbonylContact C-O 3.55Å; V6-R24 WeakPolarHBondContact CA-O 3.35Å; K7-R24 HydrophobicContact CB-CB 4.49Å; K7-R24 PolarHBondContact N-O 3.25Å; K7-R24 PolarHBondContact O-N 2.92Å; E9-R24 WeakPolarHBondContact OE1-CD 3.42Å; E9-R24 IonicContact OE1-CZ 3.8Å; E9-R24 IonicContact OE1-NE 2.91Å; E9-R24 IonicContact OE1-NH1 3.81Å; E9-R24 PolarHBondContact OE1-NH1 2.88Å; E9-R24 IonicContact OE2-NH1 2.82Å; L22-R24 HydrophobicContact CB-CG 4Å; R24-F26 HydrophobicContact CB-CE2 3.58Å; R24-F26 HydrophobicContact CB-CZ 3.93Å; R24-E31 WeakPolarHBondContact CG-OE1 3.34Å; R24-E31 IonicContact CZ-OE1 3.42Å; R24-E31 IonicContact CZ-OE2 3.81Å; R24-E31 VanDerWaalsContact NE-CD 3.31Å; R24-E31 IonicContact NE-OE1 3.46Å; R24-E31 PolarHBondContact NE-OE1 3.4Å; R24-E31 IonicContact NE-OE2 3.77Å; R24-E31 PolarHBondContact NE-OE2 3.45Å; R24-E31 IonicContact NH2-OE1 2.63Å; R24-E31 IonicContact NH2-OE2 2.96Å; R24-E31 PolarHBondContact NH2-OE2 3.17Å; R24-R34 HydrophobicContact CG-CB 4.12Å
25Y98.5Very high97Very high35 Ų3553 Ų5314%0.13725%0.246CC..EExtended strand (participates in β ladder)trans-120.1133-177.4-60.4-105.9000110.2V6 D23 E31 F32 V33 Y42 W56V6-Y25 HydrophobicContact CB-CD1 4.46Å; V6-Y25 HydrophobicContact CB-CE1 4.45Å; V6-Y25 HydrophobicContact CG1-CD1 4.18Å; V6-Y25 HydrophobicContact CG1-CE1 3.84Å; V6-Y25 HydrophobicContact CG2-CD1 3.6Å; V6-Y25 HydrophobicContact CG2-CE1 3.72Å; V6-Y25 HydrophobicContact CG2-CG 4.48Å; D23-Y25 VanDerWaalsContact CG-CE2 3.46Å; D23-Y25 WeakPolarHBondContact OD1-CE2 3.34Å; D23-Y25 PolarHBondContact OD1-OH 3.05Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.37Å; D23-Y25 PolarHBondContact OD2-OH 3.05Å; Y25-E31 WeakPolarHBondContact O-CA 3Å; Y25-F32 HydrophobicContact CG-CZ 4.45Å; Y25-F32 WeakPolarHBondContact O-CD1 3.45Å; Y25-F32 PolarHBondContact O-N 3.38Å; Y25-V33 HydrophobicContact CD2-CG1 3.83Å; Y25-V33 HydrophobicContact CG-CG1 3.93Å; Y25-V33 PolarHBondContact N-O 3.02Å; Y25-Y42 HydrophobicContact CE2-CE1 4.01Å; Y25-W56 AromaticContact CD1-CH2 3.93Å; Y25-W56 HydrophobicContact CD1-CH2 3.93Å; Y25-W56 HydrophobicContact CD2-CH2 4Å; Y25-W56 AromaticContact CD2-CZ3 3.9Å; Y25-W56 HydrophobicContact CD2-CZ3 3.9Å; Y25-W56 AromaticContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CZ2 4.45Å; Y25-W56 HydrophobicContact CE1-CZ3 4.48Å; Y25-W56 AromaticContact CE2-CH2 3.86Å; Y25-W56 HydrophobicContact CE2-CH2 3.86Å; Y25-W56 AromaticContact CE2-CZ3 3.75Å; Y25-W56 HydrophobicContact CE2-CZ3 3.75Å; Y25-W56 HydrophobicContact CG-CH2 4.07Å; Y25-W56 HydrophobicContact CG-CZ3 4.39Å; Y25-W56 AromaticContact CZ-CH2 3.75Å
26F98.4Very high97.5Very high15 Ų1552.2 Ų52.27%0.06623%0.234CC..EExtended strand (participates in β ladder)trans-128.3132.3-173.4-54.6-103.2000111.5E4 Q5 K7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.34Å; Q5-F26 HydrophobicContact CB-CB 4.21Å; Q5-F26 HydrophobicContact CB-CD2 4.35Å; Q5-F26 PolarHBondContact N-O 2.72Å; Q5-F26 PolarHBondContact O-N 3.2Å; K7-F26 HydrophobicContact CB-CE2 4.16Å; K7-F26 HydrophobicContact CD-CE2 3.79Å; K7-F26 HydrophobicContact CD-CZ 4.14Å; K7-F26 HydrophobicContact CG-CD2 4.48Å; K7-F26 HydrophobicContact CG-CE2 3.85Å; R24-F26 HydrophobicContact CB-CE2 3.58Å; R24-F26 HydrophobicContact CB-CZ 3.93Å; F26-E30 CarbonylContact C-O 3.46Å; F26-E30 WeakPolarHBondContact CA-O 3.39Å; F26-E31 HydrophobicContact CD1-CB 3.64Å; F26-E31 HydrophobicContact CD1-CG 4.22Å; F26-E31 HydrophobicContact CE1-CB 3.59Å; F26-E31 HydrophobicContact CE1-CG 3.97Å; F26-E31 HydrophobicContact CG-CB 4.44Å; F26-E31 HydrophobicContact CZ-CB 4.37Å; F26-E31 HydrophobicContact CZ-CG 4.25Å
27H96.9Very high97.7Very high49 Ų4950.4 Ų50.423%0.22723%0.225CC..EExtended strand (participates in β ladder)trans-110.5115.2171.5178.288.2000108.4F2 E4 Q29 E30 F32 L48F2-H27 AromaticContact CD2-CE1 3.35Å; F2-H27 WeakPolarHBondContact CD2-CE1 3.12Å; F2-H27 AromaticContact CD2-ND1 3.83Å; F2-H27 AromaticContact CE2-CE1 3.13Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.47Å; F2-H27 AromaticContact CE2-ND1 3.28Å; F2-H27 VanDerWaalsContact CE2-ND1 3.28Å; F2-H27 WeakPolarHBondContact CE2-ND1 3.44Å; E4-H27 IonicContact OE1-CE1 3.98Å; E4-H27 IonicContact OE1-CG 3.3Å; E4-H27 IonicContact OE1-ND1 3.7Å; E4-H27 PolarHBondContact OE1-ND1 2.88Å; H27-Q29 VanDerWaalsContact C-N 3.27Å; H27-Q29 PolarHBondContact O-N 3.09Å; H27-E30 PolarHBondContact N-O 2.03Å; H27-E30 WeakPolarHBondContact O-CB 3.33Å; H27-E30 PolarHBondContact O-N 3.44Å; H27-F32 HydrophobicContact CB-CD1 3.81Å; H27-F32 HydrophobicContact CB-CE1 4.13Å; H27-L48 HydrophobicContact CB-CD2 4.07Å
28N95.8Very high98Very high70 Ų7049 Ų4937%0.37422%0.222SC..THydrogen-bonded Turntrans49.944.3-178.3-63.7-44.3000113.9R1 F2 L3 E30R1-N28 PolarHBondContact O-OD1 3.29Å; F2-N28 WeakPolarHBondContact CA-OD1 3.39Å; L3-N28 PolarHBondContact N-OD1 3.44Å; L3-N28 PolarHBondContact O-N 3.49Å; N28-E30 PolarHBondContact O-N 3Å
29Q95.2Very high98.1Very high162 Ų16245 Ų4576%0.75722%0.215SC*.THydrogen-bonded Turntrans75.1-7.5-177.3-48.5173-5.500115.4H27H27-Q29 VanDerWaalsContact C-N 3.27Å; H27-Q29 PolarHBondContact O-N 3.09Å
30E97.7Very high98.1Very high113 Ų11344.8 Ų44.853%0.52822%0.216SC..EExtended strand (participates in β ladder)trans-87.1120.8172.5-174.5175.5-161.600109.9F26 H27 N28 F32 T46F26-E30 CarbonylContact C-O 3.46Å; F26-E30 WeakPolarHBondContact CA-O 3.39Å; H27-E30 PolarHBondContact N-O 2.03Å; H27-E30 WeakPolarHBondContact O-CB 3.33Å; H27-E30 PolarHBondContact O-N 3.44Å; N28-E30 PolarHBondContact O-N 3Å; E30-F32 PolarHBondContact O-N 3.1Å; E30-T46 HydrophobicContact CG-CG2 4.01Å; E30-T46 VanDerWaalsContact OE1-CG2 3.26Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.44Å
31E98.5Very high98.1Very high18 Ų1844 Ų448%0.08422%0.215CC..EExtended strand (participates in β ladder)trans-72123.6173.9-169.8179.6179.900109.8R24 Y25 F26 R34 V45 T46R24-E31 WeakPolarHBondContact CG-OE1 3.34Å; R24-E31 IonicContact CZ-OE1 3.42Å; R24-E31 IonicContact CZ-OE2 3.81Å; R24-E31 VanDerWaalsContact NE-CD 3.31Å; R24-E31 IonicContact NE-OE1 3.46Å; R24-E31 PolarHBondContact NE-OE1 3.4Å; R24-E31 IonicContact NE-OE2 3.77Å; R24-E31 PolarHBondContact NE-OE2 3.45Å; R24-E31 IonicContact NH2-OE1 2.63Å; R24-E31 IonicContact NH2-OE2 2.96Å; R24-E31 PolarHBondContact NH2-OE2 3.17Å; Y25-E31 WeakPolarHBondContact O-CA 3Å; F26-E31 HydrophobicContact CD1-CB 3.64Å; F26-E31 HydrophobicContact CD1-CG 4.22Å; F26-E31 HydrophobicContact CE1-CB 3.59Å; F26-E31 HydrophobicContact CE1-CG 3.97Å; F26-E31 HydrophobicContact CG-CB 4.44Å; F26-E31 HydrophobicContact CZ-CB 4.37Å; F26-E31 HydrophobicContact CZ-CG 4.25Å; E31-R34 WeakPolarHBondContact OE1-CB 3.41Å; E31-R34 IonicContact OE1-CZ 3.66Å; E31-R34 IonicContact OE1-NE 2.88Å; E31-R34 PolarHBondContact OE1-NE 3.17Å; E31-R34 IonicContact OE1-NH2 3.64Å; E31-R34 PolarHBondContact OE1-NH2 2.95Å; E31-R34 IonicContact OE2-CZ 3.78Å; E31-R34 IonicContact OE2-NE 2.63Å; E31-R34 IonicContact OE2-NH2 3.68Å; E31-R34 PolarHBondContact OE2-NH2 2.64Å; E31-V45 HydrophobicContact CB-CG1 4.44Å; E31-V45 HydrophobicContact CG-CB 4.48Å; E31-V45 HydrophobicContact CG-CG2 4.04Å; E31-V45 WeakPolarHBondContact O-CB 3.45Å; E31-V45 WeakPolarHBondContact O-CG1 3.46Å; E31-T46 WeakPolarHBondContact O-CG2 3.37Å
32F98.5Very high98.1Very high25 Ų2544 Ų4411%0.1122%0.215CC..EExtended strand (participates in β ladder)trans-108.2-27.7-176.966.9-90.5000113.3Y25 H27 E30 V45 T46 L48 G49Y25-F32 HydrophobicContact CG-CZ 4.45Å; Y25-F32 WeakPolarHBondContact O-CD1 3.45Å; Y25-F32 PolarHBondContact O-N 3.38Å; H27-F32 HydrophobicContact CB-CD1 3.81Å; H27-F32 HydrophobicContact CB-CE1 4.13Å; E30-F32 PolarHBondContact O-N 3.1Å; F32-V45 PolarHBondContact O-N 3.27Å; F32-T46 WeakPolarHBondContact CB-OG1 3.4Å; F32-T46 PolarHBondContact O-N 3.36Å; F32-L48 HydrophobicContact CB-CB 4.21Å; F32-L48 HydrophobicContact CB-CD2 4.12Å; F32-L48 HydrophobicContact CB-CG 4.36Å; F32-L48 HydrophobicContact CD2-CG 4.49Å; F32-L48 HydrophobicContact CG-CD2 4.22Å; F32-L48 HydrophobicContact CG-CG 4.5Å; F32-G49 WeakPolarHBondContact O-CA 3.49Å
33V98.8Very high98.1Very high0 Ų050.5 Ų50.50%024%0.239CC..EExtended strand (participates in β ladder)trans-150.4146.8176.564.10000110.8Y25 Y42 A52 A53 W56Y25-V33 HydrophobicContact CD2-CG1 3.83Å; Y25-V33 HydrophobicContact CG-CG1 3.93Å; Y25-V33 PolarHBondContact N-O 3.02Å; V33-Y42 HydrophobicContact CG2-CD1 4.13Å; V33-A52 HydrophobicContact CG1-CB 4.4Å; V33-A53 HydrophobicContact CG2-CB 4.03Å; V33-W56 HydrophobicContact CB-CZ3 4.47Å; V33-W56 HydrophobicContact CG1-CH2 4Å; V33-W56 HydrophobicContact CG1-CZ3 3.53Å; V33-W56 HydrophobicContact CG2-CE3 4.32Å; V33-W56 HydrophobicContact CG2-CZ3 4.05Å
34R98.7Very high98.1Very high78 Ų7852.7 Ų52.729%0.29426%0.257SS..EExtended strand (participates in β ladder)trans-140.6149.1173.469.3174.565.3156.46112.8D23 R24 E31 Y42 R43 V45D23-R34 CarbonylContact O-C 3.47Å; D23-R34 WeakPolarHBondContact O-CA 3.35Å; R24-R34 HydrophobicContact CG-CB 4.12Å; E31-R34 WeakPolarHBondContact OE1-CB 3.41Å; E31-R34 IonicContact OE1-CZ 3.66Å; E31-R34 IonicContact OE1-NE 2.88Å; E31-R34 PolarHBondContact OE1-NE 3.17Å; E31-R34 IonicContact OE1-NH2 3.64Å; E31-R34 PolarHBondContact OE1-NH2 2.95Å; E31-R34 IonicContact OE2-CZ 3.78Å; E31-R34 IonicContact OE2-NE 2.63Å; E31-R34 IonicContact OE2-NH2 3.68Å; E31-R34 PolarHBondContact OE2-NH2 2.64Å; R34-Y42 CarbonylContact O-C 3.56Å; R34-Y42 VanDerWaalsContact O-CA 3.23Å; R34-Y42 WeakPolarHBondContact O-CA 3.35Å; R34-R43 PolarHBondContact N-O 2.94Å; R34-R43 PolarHBondContact O-N 3.04Å; R34-V45 HydrophobicContact CG-CG2 4.08Å
35F98.8Very high98.1Very high0 Ų053.3 Ų53.30%027%0.267CS..EExtended strand (participates in β ladder)trans-99.6141.8154.3174.4-83.2000108.9F21 L22 D23 E41 Y42 L63 R66 R67F21-F35 AromaticContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CE1 4.02Å; F21-F35 HydrophobicContact CE1-CD1 4.16Å; F21-F35 HydrophobicContact CE1-CE1 4.45Å; L22-F35 WeakPolarHBondContact CA-O 3.03Å; D23-F35 HydrophobicContact CB-CB 4.11Å; D23-F35 PolarHBondContact N-O 3.06Å; D23-F35 PolarHBondContact O-N 3.41Å; F35-E41 VanDerWaalsContact CD2-C 3.47Å; F35-Y42 HydrophobicContact CB-CD1 3.55Å; F35-Y42 HydrophobicContact CB-CD2 4.16Å; F35-Y42 HydrophobicContact CB-CE1 3.42Å; F35-Y42 VanDerWaalsContact CB-CE1 3.42Å; F35-Y42 HydrophobicContact CB-CE2 4.04Å; F35-Y42 HydrophobicContact CB-CG 3.93Å; F35-Y42 HydrophobicContact CD2-CD2 4.04Å; F35-Y42 HydrophobicContact CD2-CE2 4.06Å; F35-Y42 HydrophobicContact CD2-CG 4.45Å; F35-Y42 HydrophobicContact CG-CE2 4.42Å; F35-L63 HydrophobicContact CD2-CD2 4.26Å; F35-L63 HydrophobicContact CE2-CD2 4.1Å; F35-R66 HydrophobicContact CD1-CB 4.1Å; F35-R66 HydrophobicContact CD2-CB 3.92Å; F35-R66 HydrophobicContact CE1-CB 3.86Å; F35-R66 WeakPolarHBondContact CE1-O 3.11Å; F35-R66 HydrophobicContact CE2-CB 3.66Å; F35-R66 HydrophobicContact CG-CB 4.15Å; F35-R66 HydrophobicContact CZ-CB 3.65Å; F35-R67 HydrophobicContact CE2-CG 4.32Å; F35-R67 HydrophobicContact CZ-CG 3.85Å
36D98.6Very high98.1Very high15 Ų1553.2 Ų53.28%0.0827%0.27CS..EExtended strand (participates in β ladder)trans-131.3121.4178.1-174.5-10.2000108.8R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 2.71Å; R20-D36 IonicContact CZ-OD2 3.62Å; R20-D36 IonicContact NE-OD1 2.81Å; R20-D36 PolarHBondContact NE-OD1 3.08Å; R20-D36 IonicContact NE-OD2 3.61Å; R20-D36 PolarHBondContact NE-OD2 2.94Å; R20-D36 IonicContact NH2-OD1 3.79Å; R20-D36 IonicContact NH2-OD2 3.8Å; R20-D36 PolarHBondContact NH2-OD2 2.84Å; L22-D36 HydrophobicContact CD2-CB 3.93Å; D36-D38 PolarHBondContact O-N 2.85Å; D36-D38 PolarHBondContact OD1-N 3.43Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å; D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.98Å; D36-V39 CarbonylContact O-C 3.58Å; D36-V39 PolarHBondContact O-N 2.96Å; D36-G40 PolarHBondContact O-N 2.83Å
37S98.4Very high98Very high25 Ų2558.8 Ų58.818%0.17530%0.296CS..THydrogen-bonded Turntrans-60.8-27.8-177.9610000113.5R20 F21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.03Å; F21-S37 PolarHBondContact N-OG 2.79Å; F21-S37 PolarHBondContact O-N 3.08Å; F21-S37 PolarHBondContact O-OG 3.43Å; S37-V39 PolarHBondContact O-N 2.82Å; S37-V70 VanDerWaalsContact CB-CG2 3.42Å
38D97.9Very high98Very high109 Ų10961.3 Ų61.358%0.58331%0.31SS*.THydrogen-bonded Turntrans-71.3-22.9177.6-69.5-5000111.7R20 D36R20-D38 WeakPolarHBondContact CD-OD2 3.49Å; R20-D38 IonicContact NE-OD2 2.82Å; D36-D38 PolarHBondContact O-N 2.85Å; D36-D38 PolarHBondContact OD1-N 3.43Å; D36-D38 VanDerWaalsContact OD1-N 3.16Å
39V98.3Very high98.1Very high82 Ų8258 Ų5850%0.49729%0.293SS..THydrogen-bonded Turntrans-97.8-36.9176.9-173.90000111.1D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.98Å; D36-V39 CarbonylContact O-C 3.58Å; D36-V39 PolarHBondContact O-N 2.96Å; S37-V39 PolarHBondContact O-N 2.82Å; V39-E41 HydrophobicContact CG1-CG 4.06Å
40G98.1Very high98.3Very high10 Ų1056.1 Ų56.110%0.10328%0.279CS..THydrogen-bonded Turntrans84.713.6176.400000115.4D36 R67D36-G40 PolarHBondContact O-N 2.83Å; G40-R67 VanDerWaalsContact O-CZ 3.28Å; G40-R67 PolarHBondContact O-NE 3.4Å; G40-R67 PolarHBondContact O-NH2 2.89Å
41E98.6Very high98.3Very high53 Ų5354.9 Ų54.925%0.24828%0.281CS..EExtended strand (participates in β ladder)trans-155.8168.7178.464.4-178-166.300112.4F35 V39 R43 L63F35-E41 VanDerWaalsContact CD2-C 3.47Å; V39-E41 HydrophobicContact CG1-CG 4.06Å; E41-R43 IonicContact OE1-CZ 2.91Å; E41-R43 IonicContact OE1-NE 3.21Å; E41-R43 PolarHBondContact OE1-NE 2.8Å; E41-R43 IonicContact OE1-NH2 3.05Å; E41-R43 PolarHBondContact OE1-NH2 2.88Å; E41-L63 HydrophobicContact CB-CD2 4.26Å
42Y98.7Very high98.3Very high2 Ų255.1 Ų55.11%0.00829%0.285CS..EExtended strand (participates in β ladder)trans-77.5136174.2-73-88.3000111.3D23 Y25 V33 R34 F35 W56 N57 L62 L63 R66D23-Y42 PolarHBondContact OD2-OH 3.42Å; Y25-Y42 HydrophobicContact CE2-CE1 4.01Å; V33-Y42 HydrophobicContact CG2-CD1 4.13Å; R34-Y42 CarbonylContact O-C 3.56Å; R34-Y42 VanDerWaalsContact O-CA 3.23Å; R34-Y42 WeakPolarHBondContact O-CA 3.35Å; F35-Y42 HydrophobicContact CB-CD1 3.55Å; F35-Y42 HydrophobicContact CB-CD2 4.16Å; F35-Y42 HydrophobicContact CB-CE1 3.42Å; F35-Y42 VanDerWaalsContact CB-CE1 3.42Å; F35-Y42 HydrophobicContact CB-CE2 4.04Å; F35-Y42 HydrophobicContact CB-CG 3.93Å; F35-Y42 HydrophobicContact CD2-CD2 4.04Å; F35-Y42 HydrophobicContact CD2-CE2 4.06Å; F35-Y42 HydrophobicContact CD2-CG 4.45Å; F35-Y42 HydrophobicContact CG-CE2 4.42Å; Y42-W56 AromaticContact CD1-CE3 3.39Å; Y42-W56 HydrophobicContact CD1-CE3 3.39Å; Y42-W56 AromaticContact CD1-CZ3 3.79Å; Y42-W56 HydrophobicContact CD1-CZ3 3.79Å; Y42-W56 HydrophobicContact CD2-CB 3.66Å; Y42-W56 HydrophobicContact CD2-CE3 4.17Å; Y42-W56 HydrophobicContact CE1-CD2 4.44Å; Y42-W56 AromaticContact CE1-CE3 3.47Å; Y42-W56 HydrophobicContact CE1-CE3 3.47Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.47Å; Y42-W56 AromaticContact CE1-CZ3 3.69Å; Y42-W56 HydrophobicContact CE1-CZ3 3.69Å; Y42-W56 HydrophobicContact CE2-CB 3.94Å; Y42-W56 HydrophobicContact CE2-CE3 4.23Å; Y42-W56 HydrophobicContact CG-CB 4.17Å; Y42-W56 AromaticContact CG-CE3 3.76Å; Y42-W56 HydrophobicContact CG-CE3 3.76Å; Y42-W56 AromaticContact CZ-CE3 3.91Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.43Å; Y42-N57 PolarHBondContact N-OD1 2.84Å; Y42-N57 PolarHBondContact O-ND2 2.9Å; Y42-L62 HydrophobicContact CE2-CD2 4.38Å; Y42-L63 HydrophobicContact CD2-CD2 4.03Å; Y42-L63 HydrophobicContact CE2-CD2 4.43Å; Y42-R66 HydrophobicContact CE2-CG 4.15Å; Y42-R66 WeakPolarHBondContact OH-CD 3.22Å; Y42-R66 WeakPolarHBondContact OH-CG 3.29Å; Y42-R66 PolarHBondContact OH-NE 2.63Å
43R98.7Very high98.3Very high148 Ų14854.2 Ų54.256%0.55828%0.283SS*.EExtended strand (participates in β ladder)trans-126.2130.5173.5-69.3-67.8-178.4150.9-3.2109.7R34 E41 V45R34-R43 PolarHBondContact N-O 2.94Å; R34-R43 PolarHBondContact O-N 3.04Å; E41-R43 IonicContact OE1-CZ 2.91Å; E41-R43 IonicContact OE1-NE 3.21Å; E41-R43 PolarHBondContact OE1-NE 2.8Å; E41-R43 IonicContact OE1-NH2 3.05Å; E41-R43 PolarHBondContact OE1-NH2 2.88Å; R43-V45 PolarHBondContact O-N 3.21Å
44A98.4Very high98.3Very high45 Ų4560.2 Ų60.237%0.37231%0.311SS..EExtended strand (participates in β ladder)trans-65.5127.7169.700000109R50 A53A44-R50 HydrophobicContact CB-CB 4.33Å; A44-A53 HydrophobicContact CB-CB 4.29Å
45V98.3Very high98.3Very high66 Ų6661.6 Ų61.640%0.432%0.32SS..SBendtrans-88.2-35.5173.9179.10000109.5E31 F32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.44Å; E31-V45 HydrophobicContact CG-CB 4.48Å; E31-V45 HydrophobicContact CG-CG2 4.04Å; E31-V45 WeakPolarHBondContact O-CB 3.45Å; E31-V45 WeakPolarHBondContact O-CG1 3.46Å; F32-V45 PolarHBondContact O-N 3.27Å; R34-V45 HydrophobicContact CG-CG2 4.08Å; R43-V45 PolarHBondContact O-N 3.21Å
46T98.1Very high98.3Very high33 Ų3364.1 Ų64.120%0.20233%0.33CS..SBendtrans-127.1168172.570.50000110.4E30 E31 F32 L48 G49E30-T46 HydrophobicContact CG-CG2 4.01Å; E30-T46 VanDerWaalsContact OE1-CG2 3.26Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.44Å; E31-T46 WeakPolarHBondContact O-CG2 3.37Å; F32-T46 WeakPolarHBondContact CB-OG1 3.4Å; F32-T46 PolarHBondContact O-N 3.36Å; T46-L48 PolarHBondContact O-N 3.02Å; T46-G49 PolarHBondContact O-N 2.9Å
47E97.4Very high98.3Very high132 Ų13265.4 Ų65.462%0.61734%0.337SS*.G310 helixtrans-55.7-33.2178.6-69.8-60.3129.500113.3G49 R50E47-G49 PolarHBondContact O-N 2.96Å; E47-R50 WeakPolarHBondContact O-CB 3.46Å; E47-R50 PolarHBondContact O-N 2.92Å; E47-R50 IonicContact OE1-CZ 3.84Å; E47-R50 IonicContact OE1-NH2 2.83Å; E47-R50 PolarHBondContact OE1-NH2 2.68Å; E47-R50 IonicContact OE2-CZ 3.11Å; E47-R50 IonicContact OE2-NE 3.41Å; E47-R50 PolarHBondContact OE2-NE 2.91Å; E47-R50 IonicContact OE2-NH1 3.92Å; E47-R50 IonicContact OE2-NH2 2.71Å; E47-R50 PolarHBondContact OE2-NH2 2.82Å
48L96.8Very high98.3Very high101 Ų10168.2 Ų68.253%0.52936%0.356SS..G310 helixtrans-58.1-33.3177.2-178.465.8000112.4H27 F32 T46 P51H27-L48 HydrophobicContact CB-CD2 4.07Å; F32-L48 HydrophobicContact CB-CB 4.21Å; F32-L48 HydrophobicContact CB-CD2 4.12Å; F32-L48 HydrophobicContact CB-CG 4.36Å; F32-L48 HydrophobicContact CD2-CG 4.49Å; F32-L48 HydrophobicContact CG-CD2 4.22Å; F32-L48 HydrophobicContact CG-CG 4.5Å; T46-L48 PolarHBondContact O-N 3.02Å; L48-P51 WeakPolarHBondContact O-CD 3.43Å
49G98.3Very high98.3Very high0 Ų066.7 Ų66.70%035%0.346CS..G310 helixtrans-85.1-6.6-177.600000115.6F32 T46 E47 A52 A53F32-G49 WeakPolarHBondContact O-CA 3.49Å; T46-G49 PolarHBondContact O-N 2.9Å; E47-G49 PolarHBondContact O-N 2.96Å; G49-A52 PolarHBondContact O-N 3.45Å; G49-A53 WeakPolarHBondContact O-CB 3.43Å; G49-A53 PolarHBondContact O-N 2.9Å
50R98.6Very high98.3Very high124 Ų12470.3 Ų70.347%0.46836%0.355SS..Hα-helixtrans-57.7-49-177.9-172.8-174.3-59.6-168.1-2.7112.8A44 E47 A52 A53 E54A44-R50 HydrophobicContact CB-CB 4.33Å; E47-R50 WeakPolarHBondContact O-CB 3.46Å; E47-R50 PolarHBondContact O-N 2.92Å; E47-R50 IonicContact OE1-CZ 3.84Å; E47-R50 IonicContact OE1-NH2 2.83Å; E47-R50 PolarHBondContact OE1-NH2 2.68Å; E47-R50 IonicContact OE2-CZ 3.11Å; E47-R50 IonicContact OE2-NE 3.41Å; E47-R50 PolarHBondContact OE2-NE 2.91Å; E47-R50 IonicContact OE2-NH1 3.92Å; E47-R50 IonicContact OE2-NH2 2.71Å; E47-R50 PolarHBondContact OE2-NH2 2.82Å; R50-A52 VanDerWaalsContact C-N 3.29Å; R50-A52 PolarHBondContact O-N 2.94Å; R50-A53 PolarHBondContact O-N 2.91Å; R50-E54 WeakPolarHBondContact CG-OE1 3.49Å; R50-E54 WeakPolarHBondContact O-CG 3.49Å; R50-E54 PolarHBondContact O-N 3.28Å
51P98.4Very high98.3Very high87 Ų8776.2 Ų76.257%0.56538%0.384SS*.Hα-helixtrans-62.9-37179.1-2134.1000112.6L48 H55L48-P51 WeakPolarHBondContact O-CD 3.43Å; P51-H55 VanDerWaalsContact O-CB 3.23Å; P51-H55 WeakPolarHBondContact O-CB 3.29Å; P51-H55 PolarHBondContact O-N 3.32Å
52A98.2Very high98.2Very high22 Ų2274.8 Ų74.818%0.18238%0.378CS..Hα-helixtrans-67.4-46.3178.100000111.5V33 G49 R50 H55 W56V33-A52 HydrophobicContact CG1-CB 4.4Å; G49-A52 PolarHBondContact O-N 3.45Å; R50-A52 VanDerWaalsContact C-N 3.29Å; R50-A52 PolarHBondContact O-N 2.94Å; A52-H55 PolarHBondContact O-N 3.1Å; A52-W56 HydrophobicContact CB-CD2 4.45Å; A52-W56 HydrophobicContact CB-CE3 4.29Å; A52-W56 HydrophobicContact CB-CH2 4.21Å; A52-W56 HydrophobicContact CB-CZ2 4.32Å; A52-W56 HydrophobicContact CB-CZ3 4.2Å; A52-W56 WeakPolarHBondContact O-CB 3.42Å; A52-W56 VanDerWaalsContact O-CG 3.23Å; A52-W56 PolarHBondContact O-N 3.11Å
53A98.6Very high98.2Very high7 Ų775.3 Ų75.36%0.05838%0.381CS..Hα-helixtrans-60.9-46.5177.900000111.7V33 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 4.03Å; A44-A53 HydrophobicContact CB-CB 4.29Å; G49-A53 WeakPolarHBondContact O-CB 3.43Å; G49-A53 PolarHBondContact O-N 2.9Å; R50-A53 PolarHBondContact O-N 2.91Å; A53-N57 WeakPolarHBondContact O-CB 3.41Å; A53-N57 PolarHBondContact O-N 3.38Å; A53-N57 PolarHBondContact O-ND2 3.15Å; A53-N57 VanDerWaalsContact O-ND2 3.15Å
54E98.6Very high98.2Very high125 Ų12574.1 Ų74.158%0.58438%0.381SS*.Hα-helixtrans-60.8-48.8176.9-72.1172.3-173.600111.7R50 N57 S58R50-E54 WeakPolarHBondContact CG-OE1 3.49Å; R50-E54 WeakPolarHBondContact O-CG 3.49Å; R50-E54 PolarHBondContact O-N 3.28Å; E54-N57 PolarHBondContact O-N 3.33Å; E54-S58 PolarHBondContact O-N 2.9Å; E54-S58 VanDerWaalsContact O-N 3.07Å
55H98.6Very high98.2Very high108 Ų10878.5 Ų78.550%0.539%0.389SS..Hα-helixtrans-62.9-45-179.9179.160.5000112.6P51 A52 S58 Q59P51-H55 VanDerWaalsContact O-CB 3.23Å; P51-H55 WeakPolarHBondContact O-CB 3.29Å; P51-H55 PolarHBondContact O-N 3.32Å; A52-H55 PolarHBondContact O-N 3.1Å; H55-S58 PolarHBondContact O-N 3.44Å; H55-S58 PolarHBondContact O-OG 3.5Å; H55-Q59 PolarHBondContact CD2-NE2 3Å; H55-Q59 VanDerWaalsContact CD2-NE2 3.29Å; H55-Q59 PolarHBondContact CE1-NE2 3.38Å; H55-Q59 PolarHBondContact NE2-NE2 3.05Å; H55-Q59 PolarHBondContact O-NE2 2.9Å
56W98.6Very high98.1Very high53 Ų5376.9 Ų76.920%0.20138%0.375CS..Hα-helixtrans-71.9-35.8180-64.5-24.5000112.5Y25 V33 Y42 A52 S58 Q59 L62Y25-W56 AromaticContact CD1-CH2 3.93Å; Y25-W56 HydrophobicContact CD1-CH2 3.93Å; Y25-W56 HydrophobicContact CD2-CH2 4Å; Y25-W56 AromaticContact CD2-CZ3 3.9Å; Y25-W56 HydrophobicContact CD2-CZ3 3.9Å; Y25-W56 AromaticContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CZ2 4.45Å; Y25-W56 HydrophobicContact CE1-CZ3 4.48Å; Y25-W56 AromaticContact CE2-CH2 3.86Å; Y25-W56 HydrophobicContact CE2-CH2 3.86Å; Y25-W56 AromaticContact CE2-CZ3 3.75Å; Y25-W56 HydrophobicContact CE2-CZ3 3.75Å; Y25-W56 HydrophobicContact CG-CH2 4.07Å; Y25-W56 HydrophobicContact CG-CZ3 4.39Å; Y25-W56 AromaticContact CZ-CH2 3.75Å; V33-W56 HydrophobicContact CB-CZ3 4.47Å; V33-W56 HydrophobicContact CG1-CH2 4Å; V33-W56 HydrophobicContact CG1-CZ3 3.53Å; V33-W56 HydrophobicContact CG2-CE3 4.32Å; V33-W56 HydrophobicContact CG2-CZ3 4.05Å; Y42-W56 AromaticContact CD1-CE3 3.39Å; Y42-W56 HydrophobicContact CD1-CE3 3.39Å; Y42-W56 AromaticContact CD1-CZ3 3.79Å; Y42-W56 HydrophobicContact CD1-CZ3 3.79Å; Y42-W56 HydrophobicContact CD2-CB 3.66Å; Y42-W56 HydrophobicContact CD2-CE3 4.17Å; Y42-W56 HydrophobicContact CE1-CD2 4.44Å; Y42-W56 AromaticContact CE1-CE3 3.47Å; Y42-W56 HydrophobicContact CE1-CE3 3.47Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.47Å; Y42-W56 AromaticContact CE1-CZ3 3.69Å; Y42-W56 HydrophobicContact CE1-CZ3 3.69Å; Y42-W56 HydrophobicContact CE2-CB 3.94Å; Y42-W56 HydrophobicContact CE2-CE3 4.23Å; Y42-W56 HydrophobicContact CG-CB 4.17Å; Y42-W56 AromaticContact CG-CE3 3.76Å; Y42-W56 HydrophobicContact CG-CE3 3.76Å; Y42-W56 AromaticContact CZ-CE3 3.91Å; A52-W56 HydrophobicContact CB-CD2 4.45Å; A52-W56 HydrophobicContact CB-CE3 4.29Å; A52-W56 HydrophobicContact CB-CH2 4.21Å; A52-W56 HydrophobicContact CB-CZ2 4.32Å; A52-W56 HydrophobicContact CB-CZ3 4.2Å; A52-W56 WeakPolarHBondContact O-CB 3.42Å; A52-W56 VanDerWaalsContact O-CG 3.23Å; A52-W56 PolarHBondContact O-N 3.11Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 3.24Å; W56-Q59 PolarHBondContact O-N 2.89Å; W56-Q59 VanDerWaalsContact O-N 3.12Å; W56-L62 HydrophobicContact CB-CD2 3.78Å; W56-L62 HydrophobicContact CG-CD2 3.9Å
57N98.6Very high98.2Very high42 Ų4281.1 Ų81.123%0.22539%0.387CS..Hα-helixtrans-68.4-26.3175.7-71.1-20.8000112.8Y42 A53 E54 Q59 L63Y42-N57 WeakPolarHBondContact CB-OD1 3.43Å; Y42-N57 PolarHBondContact N-OD1 2.84Å; Y42-N57 PolarHBondContact O-ND2 2.9Å; A53-N57 WeakPolarHBondContact O-CB 3.41Å; A53-N57 PolarHBondContact O-N 3.38Å; A53-N57 PolarHBondContact O-ND2 3.15Å; A53-N57 VanDerWaalsContact O-ND2 3.15Å; E54-N57 PolarHBondContact O-N 3.33Å; N57-Q59 PolarHBondContact O-N 3.43Å; N57-L63 HydrophobicContact CB-CD1 4.39Å; N57-L63 WeakPolarHBondContact O-CD1 3.35Å
58S98.4Very high98.2Very high83 Ų8376.8 Ų76.858%0.5837%0.374SS*.THydrogen-bonded Turntrans-70.4-17.7173.276.40000113.7E54 H55 W56 K60E54-S58 PolarHBondContact O-N 2.9Å; E54-S58 VanDerWaalsContact O-N 3.07Å; H55-S58 PolarHBondContact O-N 3.44Å; H55-S58 PolarHBondContact O-OG 3.5Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 3.24Å; S58-K60 PolarHBondContact O-N 3.22Å
59Q98.4Very high98.3Very high77 Ų7773.3 Ų73.336%0.3636%0.355SS..  trans-93.294.3-179.7-69172.574.900110.4H55 W56 N57 D61 L62 L63H55-Q59 PolarHBondContact CD2-NE2 3Å; H55-Q59 VanDerWaalsContact CD2-NE2 3.29Å; H55-Q59 PolarHBondContact CE1-NE2 3.38Å; H55-Q59 PolarHBondContact NE2-NE2 3.05Å; H55-Q59 PolarHBondContact O-NE2 2.9Å; W56-Q59 PolarHBondContact O-N 2.89Å; W56-Q59 VanDerWaalsContact O-N 3.12Å; N57-Q59 PolarHBondContact O-N 3.43Å; Q59-D61 PolarHBondContact O-N 3.48Å; Q59-L62 HydrophobicContact CB-CB 3.82Å; Q59-L62 HydrophobicContact CB-CD2 4.43Å; Q59-L62 WeakPolarHBondContact O-CB 3.48Å; Q59-L62 PolarHBondContact O-N 2.71Å; Q59-L62 VanDerWaalsContact O-N 3.15Å; Q59-L63 PolarHBondContact O-N 2.91Å; Q59-L63 VanDerWaalsContact O-N 3.1Å
60K97.4Very high98.3Very high158 Ų15874.1 Ų74.169%0.68736%0.36SS*.Hα-helixtrans-57.2-46.3-176.4-68.3-174176.8-1780113.1S58 L62 L63 E64S58-K60 PolarHBondContact O-N 3.22Å; K60-L62 PolarHBondContact O-N 2.81Å; K60-L63 PolarHBondContact O-N 3.21Å; K60-L63 VanDerWaalsContact O-N 3.11Å; K60-E64 WeakPolarHBondContact O-CG 3.24Å; K60-E64 PolarHBondContact O-N 2.75Å
61D98.1Very high98.3Very high135 Ų13572.7 Ų72.772%0.72236%0.362SS*.Hα-helixtrans-60.6-36.5-179.9-55.5-10.2000111.8Q59 R65Q59-D61 PolarHBondContact O-N 3.48Å; D61-R65 WeakPolarHBondContact O-CB 3.35Å; D61-R65 PolarHBondContact O-N 2.81Å
62L97.8Very high98.2Very high23 Ų2372.6 Ų72.612%0.1236%0.36CS..Hα-helixtrans-66.7-46.5176177.563.3000111Y42 W56 Q59 K60 R65 R66Y42-L62 HydrophobicContact CE2-CD2 4.38Å; W56-L62 HydrophobicContact CB-CD2 3.78Å; W56-L62 HydrophobicContact CG-CD2 3.9Å; Q59-L62 HydrophobicContact CB-CB 3.82Å; Q59-L62 HydrophobicContact CB-CD2 4.43Å; Q59-L62 WeakPolarHBondContact O-CB 3.48Å; Q59-L62 PolarHBondContact O-N 2.71Å; Q59-L62 VanDerWaalsContact O-N 3.15Å; K60-L62 PolarHBondContact O-N 2.81Å; L62-R65 VanDerWaalsContact CD1-NH2 3.26Å; L62-R65 PolarHBondContact O-N 2.97Å; L62-R66 HydrophobicContact CD1-CG 4.27Å; L62-R66 WeakPolarHBondContact O-CB 3.28Å; L62-R66 VanDerWaalsContact O-CG 3.29Å; L62-R66 WeakPolarHBondContact O-CG 3.34Å; L62-R66 PolarHBondContact O-N 2.99Å
63L97.9Very high98.2Very high13 Ų1375.6 Ų75.67%0.06837%0.367CS..Hα-helixtrans-63-44.5178.3-78.2-176.1000112.3F35 E41 Y42 N57 Q59 K60 R65 R66 R67F35-L63 HydrophobicContact CD2-CD2 4.26Å; F35-L63 HydrophobicContact CE2-CD2 4.1Å; E41-L63 HydrophobicContact CB-CD2 4.26Å; Y42-L63 HydrophobicContact CD2-CD2 4.03Å; Y42-L63 HydrophobicContact CE2-CD2 4.43Å; N57-L63 HydrophobicContact CB-CD1 4.39Å; N57-L63 WeakPolarHBondContact O-CD1 3.35Å; Q59-L63 PolarHBondContact O-N 2.91Å; Q59-L63 VanDerWaalsContact O-N 3.1Å; K60-L63 PolarHBondContact O-N 3.21Å; K60-L63 VanDerWaalsContact O-N 3.11Å; L63-R65 VanDerWaalsContact C-N 3.34Å; L63-R65 PolarHBondContact O-N 2.71Å; L63-R66 PolarHBondContact O-N 2.98Å; L63-R67 VanDerWaalsContact O-CG 3.24Å; L63-R67 WeakPolarHBondContact O-CG 3.37Å; L63-R67 PolarHBondContact O-N 2.88Å
64E98.1Very high98.1Very high122 Ų12275.2 Ų75.257%0.5736%0.364SS*.Hα-helixtrans-60.9-44.9176.6-72.5-177.9177.400111.1K60 R66 R67 A68K60-E64 WeakPolarHBondContact O-CG 3.24Å; K60-E64 PolarHBondContact O-N 2.75Å; E64-R66 PolarHBondContact O-N 2.82Å; E64-R67 PolarHBondContact O-N 3.16Å; E64-A68 PolarHBondContact O-N 2.84Å
65R98.1Very high98Very high138 Ų13872.9 Ų72.952%0.52135%0.35SS..Hα-helixtrans-58-48173.9-173.917766.8-1790111.4D61 L62 L63 R67 A68 E69D61-R65 WeakPolarHBondContact O-CB 3.35Å; D61-R65 PolarHBondContact O-N 2.81Å; L62-R65 VanDerWaalsContact CD1-NH2 3.26Å; L62-R65 PolarHBondContact O-N 2.97Å; L63-R65 VanDerWaalsContact C-N 3.34Å; L63-R65 PolarHBondContact O-N 2.71Å; R65-R67 VanDerWaalsContact C-N 3.34Å; R65-R67 PolarHBondContact O-N 3.3Å; R65-A68 WeakPolarHBondContact O-CB 3.42Å; R65-A68 PolarHBondContact O-N 2.76Å; R65-A68 VanDerWaalsContact O-N 3.08Å; R65-E69 WeakPolarHBondContact O-CG 3.23Å; R65-E69 PolarHBondContact O-N 2.77Å
66R98.1Very high97.9Very high31 Ų3173.2 Ų73.212%0.11735%0.351CS..Hα-helixtrans-64-35.6-179.3-71.2-66.6-179.1-119.17.3113.5D23 F35 Y42 L62 L63 E64 A68 E69D23-R66 IonicContact OD2-CZ 3.33Å; D23-R66 IonicContact OD2-NE 2.75Å; D23-R66 PolarHBondContact OD2-NE 2.91Å; D23-R66 IonicContact OD2-NH2 3.21Å; F35-R66 HydrophobicContact CD1-CB 4.1Å; F35-R66 HydrophobicContact CD2-CB 3.92Å; F35-R66 HydrophobicContact CE1-CB 3.86Å; F35-R66 WeakPolarHBondContact CE1-O 3.11Å; F35-R66 HydrophobicContact CE2-CB 3.66Å; F35-R66 HydrophobicContact CG-CB 4.15Å; F35-R66 HydrophobicContact CZ-CB 3.65Å; Y42-R66 HydrophobicContact CE2-CG 4.15Å; Y42-R66 WeakPolarHBondContact OH-CD 3.22Å; Y42-R66 WeakPolarHBondContact OH-CG 3.29Å; Y42-R66 PolarHBondContact OH-NE 2.63Å; L62-R66 HydrophobicContact CD1-CG 4.27Å; L62-R66 WeakPolarHBondContact O-CB 3.28Å; L62-R66 VanDerWaalsContact O-CG 3.29Å; L62-R66 WeakPolarHBondContact O-CG 3.34Å; L62-R66 PolarHBondContact O-N 2.99Å; L63-R66 PolarHBondContact O-N 2.98Å; E64-R66 PolarHBondContact O-N 2.82Å; R66-A68 VanDerWaalsContact C-N 3.31Å; R66-E69 IonicContact NH1-OE1 3Å; R66-E69 PolarHBondContact NH1-OE1 3.46Å; R66-E69 WeakPolarHBondContact O-CB 3.39Å; R66-E69 PolarHBondContact O-N 3.43Å
67R98.3Very high97.7Very high123 Ų12374 Ų7446%0.46436%0.359SS..Hα-helixtrans-65.1-36.5172.3-70166-175.21710.2111.6F35 G40 L63 E64 R65 E69F35-R67 HydrophobicContact CE2-CG 4.32Å; F35-R67 HydrophobicContact CZ-CG 3.85Å; G40-R67 VanDerWaalsContact O-CZ 3.28Å; G40-R67 PolarHBondContact O-NE 3.4Å; G40-R67 PolarHBondContact O-NH2 2.89Å; L63-R67 VanDerWaalsContact O-CG 3.24Å; L63-R67 WeakPolarHBondContact O-CG 3.37Å; L63-R67 PolarHBondContact O-N 2.88Å; E64-R67 PolarHBondContact O-N 3.16Å; R65-R67 VanDerWaalsContact C-N 3.34Å; R65-R67 PolarHBondContact O-N 3.3Å; R67-E69 VanDerWaalsContact C-N 3.34Å
68A98.5Very high97.4Very high40 Ų4075.8 Ų75.833%0.33136%0.363SS..Hα-helixtrans-73.5-20.7178.700000114E64 R65 R66 V70 D71 T72E64-A68 PolarHBondContact O-N 2.84Å; R65-A68 WeakPolarHBondContact O-CB 3.42Å; R65-A68 PolarHBondContact O-N 2.76Å; R65-A68 VanDerWaalsContact O-N 3.08Å; R66-A68 VanDerWaalsContact C-N 3.31Å; A68-V70 PolarHBondContact O-N 2.98Å; A68-D71 PolarHBondContact O-N 3.2Å; A68-T72 HydrophobicContact CB-CG2 4.24Å; A68-T72 PolarHBondContact O-N 3.39Å; A68-T72 PolarHBondContact O-OG1 3.29Å; A68-T72 VanDerWaalsContact O-OG1 3.1Å
69E98.4Very high97.1Very high29 Ų2973.5 Ų73.514%0.13635%0.353CS..Hα-helixtrans-57.6-22.6-179.1-62.4-76.8177.500113.3F21 R65 R66 R67 D71 T72 Y73 C74F21-E69 HydrophobicContact CD1-CB 3.69Å; F21-E69 HydrophobicContact CD1-CG 4.31Å; F21-E69 HydrophobicContact CD2-CB 4.15Å; F21-E69 HydrophobicContact CE1-CB 3.65Å; F21-E69 HydrophobicContact CE1-CG 3.79Å; F21-E69 HydrophobicContact CE2-CB 4.1Å; F21-E69 HydrophobicContact CG-CB 3.93Å; F21-E69 HydrophobicContact CZ-CB 3.85Å; F21-E69 HydrophobicContact CZ-CG 3.92Å; R65-E69 WeakPolarHBondContact O-CG 3.23Å; R65-E69 PolarHBondContact O-N 2.77Å; R66-E69 IonicContact NH1-OE1 3Å; R66-E69 PolarHBondContact NH1-OE1 3.46Å; R66-E69 WeakPolarHBondContact O-CB 3.39Å; R66-E69 PolarHBondContact O-N 3.43Å; R67-E69 VanDerWaalsContact C-N 3.34Å; E69-D71 PolarHBondContact O-N 2.98Å; E69-T72 WeakPolarHBondContact CA-OG1 3.22Å; E69-Y73 WeakPolarHBondContact O-CA 3.41Å; E69-Y73 WeakPolarHBondContact O-CB 3.36Å; E69-Y73 PolarHBondContact O-N 3.17Å; E69-Y73 WeakPolarHBondContact OE2-CB 3.43Å; E69-C74 PolarHBondContact O-N 3.12Å
70V98.4Very high96.6Very high17 Ų1772.7 Ų72.710%0.10335%0.353CS..Iπ-helixtrans-56.8-43.2172.9-173.50000110.7V19 F21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.82Å; V19-V70 HydrophobicContact CG1-CG1 3.98Å; V19-V70 WeakPolarHBondContact O-CG1 3.2Å; F21-V70 HydrophobicContact CB-CG2 3.96Å; S37-V70 VanDerWaalsContact CB-CG2 3.42Å; A68-V70 PolarHBondContact O-N 2.98Å; V70-C74 WeakPolarHBondContact O-CB 3.4Å; V70-R75 PolarHBondContact O-N 3.41Å
71D98.1Very high96Very high94 Ų9466.6 Ų66.650%0.50334%0.335SS..Iπ-helixtrans-90.2-51.5179.3-70.9-54.1000111.8A68 E69 Y73 R75 H76A68-D71 PolarHBondContact O-N 3.2Å; E69-D71 PolarHBondContact O-N 2.98Å; D71-Y73 VanDerWaalsContact C-N 3.31Å; D71-Y73 PolarHBondContact O-N 3.39Å; D71-R75 WeakPolarHBondContact OD1-CD 3.36Å; D71-R75 IonicContact OD1-CZ 3.57Å; D71-R75 IonicContact OD1-NE 3.84Å; D71-R75 IonicContact OD1-NH1 2.64Å; D71-R75 PolarHBondContact OD1-NH1 3.07Å; D71-R75 IonicContact OD2-NH1 3.81Å; D71-H76 PolarHBondContact O-N 3.38Å; D71-H76 VanDerWaalsContact O-N 3.17Å
72T97.6Very high95.2Very high85 Ų8564.7 Ų64.752%0.52132%0.322SS..Iπ-helixtrans-73-24.8-169.260.40000113.1A68 E69 H76A68-T72 HydrophobicContact CB-CG2 4.24Å; A68-T72 PolarHBondContact O-N 3.39Å; A68-T72 PolarHBondContact O-OG1 3.29Å; A68-T72 VanDerWaalsContact O-OG1 3.1Å; E69-T72 WeakPolarHBondContact CA-OG1 3.22Å; T72-H76 WeakPolarHBondContact O-CB 3.49Å
73Y97.2Very high93.9Very high84 Ų8466 Ų6633%0.32933%0.333SS..Iπ-helixtrans-115-58179.2178-96.6000111.8H8 F21 E69 D71 N77H8-Y73 HydrophobicContact CB-CE1 4.31Å; F21-Y73 HydrophobicContact CD2-CD1 4.4Å; F21-Y73 HydrophobicContact CE2-CD1 4.13Å; F21-Y73 HydrophobicContact CE2-CE1 4.43Å; E69-Y73 WeakPolarHBondContact O-CA 3.41Å; E69-Y73 WeakPolarHBondContact O-CB 3.36Å; E69-Y73 PolarHBondContact O-N 3.17Å; E69-Y73 WeakPolarHBondContact OE2-CB 3.43Å; D71-Y73 VanDerWaalsContact C-N 3.31Å; D71-Y73 PolarHBondContact O-N 3.39Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.37Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.46Å; Y73-N77 WeakPolarHBondContact O-CB 3.48Å; Y73-N77 VanDerWaalsContact O-CG 3.22Å; Y73-N77 PolarHBondContact O-N 2.81Å; Y73-N77 PolarHBondContact O-ND2 3.41Å
74C97.7Very high92.2Very high0 Ų071.9 Ų71.90%036%0.358CS..Iπ-helixtrans-67-59.5-173.5-64.40000112.5C10 F12 V19 E69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.61Å; C10-C74 WeakPolarHBondContact CB-SG 3.19Å; C10-C74 WeakPolarHBondContact SG-CA 3.36Å; C10-C74 WeakPolarHBondContact SG-CB 3.13Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.69Å; F12-C74 HydrophobicContact CE1-CB 4.27Å; F12-C74 HydrophobicContact CZ-CB 3.97Å; F12-C74 WeakPolarHBondContact CZ-O 3.43Å; V19-C74 HydrophobicContact CG1-CB 3.51Å; E69-C74 PolarHBondContact O-N 3.12Å; V70-C74 WeakPolarHBondContact O-CB 3.4Å; C74-H76 VanDerWaalsContact C-N 3.33Å; C74-H76 PolarHBondContact O-N 3.46Å; C74-N77 PolarHBondContact O-N 3.33Å; C74-Y78 WeakPolarHBondContact O-CB 3.34Å; C74-Y78 PolarHBondContact O-N 2.71Å
75R96.6Very high90.6Very high76 Ų7671.2 Ų71.229%0.28736%0.362SS..Iπ-helixtrans-63.8-39.6179.3-70.8-171.3-179.296.12.2112.1T16 V19 V70 D71 Y78 G79T16-R75 HydrophobicContact CG2-CG 4.4Å; T16-R75 PolarHBondContact O-NE 2.65Å; T16-R75 VanDerWaalsContact O-NE 3.09Å; T16-R75 PolarHBondContact O-NH2 3.49Å; V19-R75 HydrophobicContact CG2-CG 3.91Å; V70-R75 PolarHBondContact O-N 3.41Å; D71-R75 WeakPolarHBondContact OD1-CD 3.36Å; D71-R75 IonicContact OD1-CZ 3.57Å; D71-R75 IonicContact OD1-NE 3.84Å; D71-R75 IonicContact OD1-NH1 2.64Å; D71-R75 PolarHBondContact OD1-NH1 3.07Å; D71-R75 IonicContact OD2-NH1 3.81Å; R75-Y78 PolarHBondContact O-N 3.2Å; R75-G79 PolarHBondContact O-N 3.23Å
76H95.2Very high88.6Confident114 Ų11468.9 Ų68.953%0.52836%0.364SS..Hα-helixtrans-55.4-55.7174.9179.771.8000112.1D71 T72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 3.38Å; D71-H76 VanDerWaalsContact O-N 3.17Å; T72-H76 WeakPolarHBondContact O-CB 3.49Å; C74-H76 VanDerWaalsContact C-N 3.33Å; C74-H76 PolarHBondContact O-N 3.46Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 2.9Å; H76-G79 PolarHBondContact O-N 2.89Å; H76-V80 WeakPolarHBondContact O-CG2 3.23Å; H76-V80 PolarHBondContact O-N 3.02Å; H76-V80 VanDerWaalsContact O-N 3.08Å
77N94.6Very high86.5Confident69 Ų6975.3 Ų75.337%0.36940%0.395SS..Hα-helixtrans-67.7-32.1-178.6-71.7-33.9000112.6Y73 C74 V80 G81Y73-N77 WeakPolarHBondContact CD2-ND2 3.37Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.46Å; Y73-N77 WeakPolarHBondContact O-CB 3.48Å; Y73-N77 VanDerWaalsContact O-CG 3.22Å; Y73-N77 PolarHBondContact O-N 2.81Å; Y73-N77 PolarHBondContact O-ND2 3.41Å; C74-N77 PolarHBondContact O-N 3.33Å; N77-V80 PolarHBondContact O-N 2.95Å; N77-G81 PolarHBondContact O-N 3.43Å
78Y92.9Very high84.2Confident80 Ų8079.8 Ų79.831%0.31441%0.412SS..Hα-helixtrans-59.7-49.8172.7-171.4-84.2000111F12 T16 C74 R75 H76 V80 G81 E82F12-Y78 AromaticContact CD1-CD2 3.69Å; F12-Y78 HydrophobicContact CD1-CD2 3.69Å; F12-Y78 HydrophobicContact CD1-CE2 4.24Å; F12-Y78 HydrophobicContact CD1-CG 4.2Å; F12-Y78 HydrophobicContact CD2-CD2 4.01Å; F12-Y78 HydrophobicContact CD2-CE2 4.47Å; F12-Y78 AromaticContact CE1-CD2 3.67Å; F12-Y78 HydrophobicContact CE1-CD2 3.67Å; F12-Y78 AromaticContact CE1-CG 3.88Å; F12-Y78 HydrophobicContact CE1-CG 3.88Å; F12-Y78 AromaticContact CE2-CD2 3.97Å; F12-Y78 HydrophobicContact CE2-CD2 3.97Å; F12-Y78 AromaticContact CG-CD2 3.89Å; F12-Y78 HydrophobicContact CG-CD2 3.89Å; F12-Y78 HydrophobicContact CG-CE2 4.17Å; F12-Y78 AromaticContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CG 4.19Å; T16-Y78 HydrophobicContact CG2-CD1 3.45Å; T16-Y78 VanDerWaalsContact CG2-CD1 3.45Å; T16-Y78 HydrophobicContact CG2-CE1 3.9Å; T16-Y78 HydrophobicContact CG2-CG 3.85Å; C74-Y78 WeakPolarHBondContact O-CB 3.34Å; C74-Y78 PolarHBondContact O-N 2.71Å; R75-Y78 PolarHBondContact O-N 3.2Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 2.9Å; Y78-V80 VanDerWaalsContact C-N 3.32Å; Y78-V80 PolarHBondContact O-N 3.24Å; Y78-G81 PolarHBondContact O-N 2.84Å; Y78-E82 HydrophobicContact CD1-CB 4.42Å; Y78-E82 HydrophobicContact CE1-CB 4.29Å; Y78-E82 VanDerWaalsContact O-CB 3.31Å; Y78-E82 WeakPolarHBondContact O-CB 3.42Å; Y78-E82 PolarHBondContact O-N 3.3Å
79G91.2Very high81.7Confident35 Ų3592.1 Ų92.136%0.36145%0.45SS..Hα-helixtrans-62.1-38.8178.600000112.8R75 H76 S83R75-G79 PolarHBondContact O-N 3.23Å; H76-G79 PolarHBondContact O-N 2.89Å; G79-S83 WeakPolarHBondContact O-CB 3.2Å; G79-S83 PolarHBondContact O-N 3.31Å; G79-S83 VanDerWaalsContact O-N 3.13Å
80V89.3Confident80.9Confident61 Ų6195.3 Ų95.337%0.3747%0.465SS..Hα-helixtrans-59.9-54.8171.8176.40000109.8H76 N77 Y78 E82 S83 F84H76-V80 WeakPolarHBondContact O-CG2 3.23Å; H76-V80 PolarHBondContact O-N 3.02Å; H76-V80 VanDerWaalsContact O-N 3.08Å; N77-V80 PolarHBondContact O-N 2.95Å; Y78-V80 VanDerWaalsContact C-N 3.32Å; Y78-V80 PolarHBondContact O-N 3.24Å; V80-E82 PolarHBondContact O-N 3.01Å; V80-S83 PolarHBondContact O-N 3.34Å; V80-S83 PolarHBondContact O-OG 3.15Å; V80-F84 HydrophobicContact CG1-CD2 4.03Å; V80-F84 HydrophobicContact CG1-CE2 3.82Å; V80-F84 WeakPolarHBondContact O-CD2 3.26Å; V80-F84 PolarHBondContact O-N 2.91Å
81G84.8Confident80Confident29 Ų2999.4 Ų99.430%0.29948%0.484SS..Hα-helixtrans-62.5-40.4-178.300000114.1N77 Y78 S83 F84 T85N77-G81 PolarHBondContact O-N 3.43Å; Y78-G81 PolarHBondContact O-N 2.84Å; G81-S83 PolarHBondContact O-N 3Å; G81-F84 PolarHBondContact O-N 2.81Å; G81-T85 WeakPolarHBondContact O-CB 3.47Å; G81-T85 WeakPolarHBondContact O-CG2 3.37Å; G81-T85 PolarHBondContact O-N 2.63Å; G81-T85 PolarHBondContact O-OG1 2.71Å
82E79.8Confident79Confident95 Ų9599.7 Ų99.744%0.44448%0.483SS..Hα-helixtrans-59.8-45.9176.6-175.8-176.4-15100110.9Y78 V80 F84 T85 V86Y78-E82 HydrophobicContact CD1-CB 4.42Å; Y78-E82 HydrophobicContact CE1-CB 4.29Å; Y78-E82 VanDerWaalsContact O-CB 3.31Å; Y78-E82 WeakPolarHBondContact O-CB 3.42Å; Y78-E82 PolarHBondContact O-N 3.3Å; V80-E82 PolarHBondContact O-N 3.01Å; E82-F84 PolarHBondContact O-N 2.81Å; E82-T85 PolarHBondContact O-N 3.17Å; E82-V86 HydrophobicContact CG-CB 4.26Å; E82-V86 HydrophobicContact CG-CG2 3.94Å; E82-V86 PolarHBondContact O-N 3.41Å
83S70.8Confident77.9Confident52 Ų52100.5 Ų100.536%0.36448%0.481SS..Hα-helixtrans-58.5-33.2177.575.50000112.7G79 V80 G81G79-S83 WeakPolarHBondContact O-CB 3.2Å; G79-S83 PolarHBondContact O-N 3.31Å; G79-S83 VanDerWaalsContact O-N 3.13Å; V80-S83 PolarHBondContact O-N 3.34Å; V80-S83 PolarHBondContact O-OG 3.15Å; G81-S83 PolarHBondContact O-N 3Å
84F61.9Low76.6Confident136 Ų136101.6 Ų101.660%0.59649%0.491SS*.Hα-helixtrans-85.1-29.1178.2-75-71.7000114.4V80 G81 E82V80-F84 HydrophobicContact CG1-CD2 4.03Å; V80-F84 HydrophobicContact CG1-CE2 3.82Å; V80-F84 WeakPolarHBondContact O-CD2 3.26Å; V80-F84 PolarHBondContact O-N 2.91Å; G81-F84 PolarHBondContact O-N 2.81Å; E82-F84 PolarHBondContact O-N 2.81Å
85T64.4Low75.2Confident107 Ų107108.3 Ų108.366%0.65652%0.523SS*.Hα-helixtrans-103.1-27.5-169.355.90000114.3G81 E82G81-T85 WeakPolarHBondContact O-CB 3.47Å; G81-T85 WeakPolarHBondContact O-CG2 3.37Å; G81-T85 PolarHBondContact O-N 2.63Å; G81-T85 PolarHBondContact O-OG1 2.71Å; E82-T85 PolarHBondContact O-N 3.17Å
86V57.8Low73.7Confident90 Ų90110.6 Ų110.655%0.54554%0.54SS..THydrogen-bonded Turntrans-100.6-33.2-176.9-176.70000112.3E82 R88E82-V86 HydrophobicContact CG-CB 4.26Å; E82-V86 HydrophobicContact CG-CG2 3.94Å; E82-V86 PolarHBondContact O-N 3.41Å; V86-R88 PolarHBondContact O-N 2.83Å
87Q53Low72.1Confident165 Ų165110.4 Ų110.477%0.77154%0.541SS*.SBendtrans-78.31178-62.8-163.4-25.600114.6R89Q87-R89 VanDerWaalsContact C-N 3.35Å
88R50.6Low70.2Confident218 Ų218113.8 Ų113.882%0.82356%0.556SS**  trans-97.339.5173.7-78-174.4155.6-167.1-4.2112.7V86V86-R88 PolarHBondContact O-N 2.83Å
89R45.9Very low68.1Low298 Ų298116.9 Ų116.9100%1.12558%0.578SS**  trans-109.50166.2-82.5-172175.3-171.50.3110.5Q87Q87-R89 VanDerWaalsContact C-N 3.35Å

Retrieved 89 of 89 residues in 141.1 ms (Link to these results)

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