A0A087WT52_HUMAN Loading...

non-specific serine/threonine protein kinase

AlphaFold DB , UniProt , Accession A0A087WT52, Species HUMAN (Homo sapiens, Human), Gene CHEK1, Length 110 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
1M37.5Very low53.3Low230 Ų230128.5 Ų128.5100%1.13367%0.666SS**  0900-147165-175.400107.3
2K34.2Very low55.7Low203 Ų203128.9 Ų128.988%0.88366%0.659SS**  trans-100.899.6-178.8-72.7-173.9178.5-178.30108
3R42.9Very low57.9Low232 Ų232128.1 Ų128.188%0.87565%0.647SS**  trans-123.587.2166.9-81.8-174.4175.6178.1-2.2106.8
4A43.3Very low59.9Low96 Ų96121.6 Ų121.679%0.79361%0.614SS**SBendtrans17931.1167.900000112.8
5V44.3Very low61.8Low123 Ų123114.3 Ų114.375%0.74558%0.577SS**  trans-122-7.1173.8-1670000112C7V5-C7 WeakPolarHBondContact O-CA 3.37Å
6D47.4Very low63.5Low153 Ų153112.1 Ų112.182%0.81857%0.574SS**  trans-80.4125166.8-67.2-42.7000109.4
7C54.8Low65Low35 Ų35108.1 Ų108.124%0.23655%0.554CS.*  cis-158.3133.2-40.4-179.90000102V5 E9 N10V5-C7 WeakPolarHBondContact O-CA 3.37Å; C7-E9 HydrophobicContact CB-CB 4.46Å; C7-E9 PolarHBondContact O-N 3.04Å; C7-N10 PolarHBondContact O-N 3.37Å
8P61.2Low66.5Low96 Ų96102.4 Ų102.462%0.62353%0.525SS*.Hα-helixtrans-50-18.4173.6-27.834.6000114.3K12P8-K12 WeakPolarHBondContact O-CD 3.16Å; P8-K12 VanDerWaalsContact O-CG 3.24Å; P8-K12 WeakPolarHBondContact O-CG 3.39Å; P8-K12 PolarHBondContact O-N 3.25Å
9E68.2Low67.8Low120 Ų120103.3 Ų103.356%0.56152%0.524SS*.Hα-helixtrans-74.4-35.7176.6-63.1176.1166.700113.8C7 K12 K13C7-E9 HydrophobicContact CB-CB 4.46Å; C7-E9 PolarHBondContact O-N 3.04Å; E9-K12 PolarHBondContact O-N 3.24Å; E9-K13 WeakPolarHBondContact O-CG 3.4Å; E9-K13 PolarHBondContact O-N 3.23Å
10N72.4Confident69Low55 Ų55104.2 Ų104.229%0.29453%0.528SS..Hα-helixtrans-67.7-44-179.8-69.9-2.3000110.5C7 K12 K13 E14C7-N10 PolarHBondContact O-N 3.37Å; N10-K12 VanDerWaalsContact C-N 3.3Å; N10-K12 PolarHBondContact O-N 2.84Å; N10-K13 WeakPolarHBondContact O-CB 3.43Å; N10-K13 PolarHBondContact O-N 3.32Å; N10-K13 VanDerWaalsContact O-N 3.16Å; N10-E14 WeakPolarHBondContact O-CB 3.41Å; N10-E14 PolarHBondContact O-N 3.43Å
11I80.3Confident70.2Confident70 Ų7099.8 Ų99.836%0.35951%0.506SS..Hα-helixtrans-63.1-37.9175-61.1168.4000111.2E14 I15 Q39I11-E14 PolarHBondContact O-N 3.14Å; I11-I15 HydrophobicContact CG2-CD1 3.93Å; I11-I15 HydrophobicContact CG2-CG1 4.48Å; I11-I15 VanDerWaalsContact O-CG1 3.27Å; I11-I15 WeakPolarHBondContact O-CG1 3.49Å; I11-I15 PolarHBondContact O-N 2.9Å; I11-Q39 HydrophobicContact CG2-CB 4.19Å; I11-Q39 HydrophobicContact CG2-CG 4.02Å
12K82.1Confident73Confident134 Ų13494.7 Ų94.758%0.58348%0.483SS*.Hα-helixtrans-64.4-43.4174.9-76.8172.5-176.1178.20111.7P8 E9 N10 I15 C16P8-K12 WeakPolarHBondContact O-CD 3.16Å; P8-K12 VanDerWaalsContact O-CG 3.24Å; P8-K12 WeakPolarHBondContact O-CG 3.39Å; P8-K12 PolarHBondContact O-N 3.25Å; E9-K12 PolarHBondContact O-N 3.24Å; N10-K12 VanDerWaalsContact C-N 3.3Å; N10-K12 PolarHBondContact O-N 2.84Å; K12-I15 PolarHBondContact O-N 3.39Å; K12-C16 WeakPolarHBondContact O-CB 3.34Å; K12-C16 PolarHBondContact O-N 3.26Å; K12-C16 PolarHBondContact O-SG 3.13Å
13K83.6Confident76.1Confident118 Ų11887.2 Ų87.251%0.51345%0.451SS..Hα-helixtrans-60.6-47175.4-74.9172.9-177.2171.30110.7E9 N10 I15 C16 I17E9-K13 WeakPolarHBondContact O-CG 3.4Å; E9-K13 PolarHBondContact O-N 3.23Å; N10-K13 WeakPolarHBondContact O-CB 3.43Å; N10-K13 PolarHBondContact O-N 3.32Å; N10-K13 VanDerWaalsContact O-N 3.16Å; K13-I15 PolarHBondContact O-N 2.9Å; K13-C16 WeakPolarHBondContact O-CB 3.5Å; K13-C16 PolarHBondContact O-N 3.31Å; K13-C16 VanDerWaalsContact O-N 3.12Å; K13-I17 WeakPolarHBondContact O-CB 3.46Å; K13-I17 WeakPolarHBondContact O-CG1 3.44Å; K13-I17 PolarHBondContact O-N 3.39Å
14E86Confident78.7Confident37 Ų3783 Ų8317%0.17344%0.441CS..Hα-helixtrans-58.5-46.9178.2-172.5-175.3172.300111.5N10 I11 C16 I17 N18N10-E14 WeakPolarHBondContact O-CB 3.41Å; N10-E14 PolarHBondContact O-N 3.43Å; I11-E14 PolarHBondContact O-N 3.14Å; E14-C16 VanDerWaalsContact C-N 3.34Å; E14-C16 PolarHBondContact O-N 2.86Å; E14-I17 PolarHBondContact O-N 2.82Å; E14-N18 WeakPolarHBondContact CG-ND2 3.45Å; E14-N18 VanDerWaalsContact O-CB 3.3Å; E14-N18 WeakPolarHBondContact O-CB 3.26Å; E14-N18 PolarHBondContact O-N 3.44Å; E14-N18 PolarHBondContact O-ND2 3.12Å
15I88.6Confident81.3Confident13 Ų1378.7 Ų78.77%0.06741%0.405CS..Hα-helixtrans-60.3-43.9174.6-69164.5000111.2I11 K12 K13 K19 F29 H32 L41I11-I15 HydrophobicContact CG2-CD1 3.93Å; I11-I15 HydrophobicContact CG2-CG1 4.48Å; I11-I15 VanDerWaalsContact O-CG1 3.27Å; I11-I15 WeakPolarHBondContact O-CG1 3.49Å; I11-I15 PolarHBondContact O-N 2.9Å; K12-I15 PolarHBondContact O-N 3.39Å; K13-I15 PolarHBondContact O-N 2.9Å; I15-K19 HydrophobicContact CG2-CD 4.09Å; I15-K19 WeakPolarHBondContact O-CB 3.24Å; I15-K19 VanDerWaalsContact O-CG 3.26Å; I15-K19 WeakPolarHBondContact O-CG 3.27Å; I15-K19 PolarHBondContact O-N 2.95Å; I15-F29 HydrophobicContact CG2-CZ 4.48Å; I15-H32 HydrophobicContact CD1-CB 4.47Å; I15-L41 HydrophobicContact CD1-CD2 4.46Å; I15-L41 HydrophobicContact CG1-CD2 3.64Å
16C88.8Confident83.9Confident78 Ų7872.9 Ų72.953%0.52737%0.37SS..Hα-helixtrans-63.4-45.6179.4-74.30000111.8K12 K13 E14 K19 M20K12-C16 WeakPolarHBondContact O-CB 3.34Å; K12-C16 PolarHBondContact O-N 3.26Å; K12-C16 PolarHBondContact O-SG 3.13Å; K13-C16 WeakPolarHBondContact O-CB 3.5Å; K13-C16 PolarHBondContact O-N 3.31Å; K13-C16 VanDerWaalsContact O-N 3.12Å; E14-C16 VanDerWaalsContact C-N 3.34Å; E14-C16 PolarHBondContact O-N 2.86Å; C16-K19 PolarHBondContact O-N 3.31Å; C16-M20 WeakPolarHBondContact O-CG 3.23Å
17I89.9Confident86.3Confident45 Ų4566 Ų6623%0.23133%0.333CS..Hα-helixtrans-60.7-56.8177.1-70.7165.1000108.9K13 E14 K19 M20 L21 I85 F108K13-I17 WeakPolarHBondContact O-CB 3.46Å; K13-I17 WeakPolarHBondContact O-CG1 3.44Å; K13-I17 PolarHBondContact O-N 3.39Å; E14-I17 PolarHBondContact O-N 2.82Å; I17-K19 PolarHBondContact O-N 3.48Å; I17-K19 VanDerWaalsContact O-N 3.13Å; I17-M20 WeakPolarHBondContact O-CB 3.49Å; I17-M20 PolarHBondContact O-N 3.02Å; I17-L21 HydrophobicContact CG2-CD1 4.02Å; I17-L21 HydrophobicContact CG2-CG 4.36Å; I17-L21 WeakPolarHBondContact O-CG 3.37Å; I17-L21 PolarHBondContact O-N 3.45Å; I17-I85 HydrophobicContact CG2-CD1 4.05Å; I17-I85 HydrophobicContact CG2-CG2 4.45Å; I17-F108 HydrophobicContact CG2-CB 4.02Å; I17-F108 HydrophobicContact CG2-CD1 4.02Å; I17-F108 HydrophobicContact CG2-CG 4.08Å
18N91.6Very high88.3Confident6 Ų669.2 Ų69.23%0.03234%0.343CS..Hα-helixtrans-55.1-35.5-177.8-85.7-81.8000113.4E14 M20 L21 F29E14-N18 WeakPolarHBondContact CG-ND2 3.45Å; E14-N18 VanDerWaalsContact O-CB 3.3Å; E14-N18 WeakPolarHBondContact O-CB 3.26Å; E14-N18 PolarHBondContact O-N 3.44Å; E14-N18 PolarHBondContact O-ND2 3.12Å; N18-M20 PolarHBondContact O-N 3.06Å; N18-L21 PolarHBondContact O-N 2.96Å; N18-F29 HydrophobicContact CB-CB 3.91Å; N18-F29 HydrophobicContact CB-CD1 4.44Å; N18-F29 HydrophobicContact CB-CD2 3.75Å; N18-F29 HydrophobicContact CB-CE2 4.37Å; N18-F29 HydrophobicContact CB-CG 3.78Å; N18-F29 WeakPolarHBondContact O-CB 3.45Å
19K91.3Very high89.9Confident119 Ų11966 Ų6652%0.51732%0.32SS..Hα-helixtrans-63.5-26.2175.3-80.6175.5-179.6177.50114.2I15 C16 I17 F29 H32I15-K19 HydrophobicContact CG2-CD 4.09Å; I15-K19 WeakPolarHBondContact O-CB 3.24Å; I15-K19 VanDerWaalsContact O-CG 3.26Å; I15-K19 WeakPolarHBondContact O-CG 3.27Å; I15-K19 PolarHBondContact O-N 2.95Å; C16-K19 PolarHBondContact O-N 3.31Å; I17-K19 PolarHBondContact O-N 3.48Å; I17-K19 VanDerWaalsContact O-N 3.13Å; K19-F29 HydrophobicContact CD-CE1 4.45Å; K19-F29 HydrophobicContact CG-CD1 3.93Å; K19-F29 HydrophobicContact CG-CE1 3.47Å; K19-F29 VanDerWaalsContact CG-CE1 3.47Å; K19-F29 HydrophobicContact CG-CZ 4.33Å; K19-H32 PolarHBondContact NZ-NE2 2.95Å
20M91.3Very high91.2Very high121 Ų12167 Ų6760%0.59632%0.319SS*.Hα-helixtrans-87.3-16-179-62.8174.963.400112.4C16 I17 N18 Y79C16-M20 WeakPolarHBondContact O-CG 3.23Å; I17-M20 WeakPolarHBondContact O-CB 3.49Å; I17-M20 PolarHBondContact O-N 3.02Å; N18-M20 PolarHBondContact O-N 3.06Å; M20-Y79 PolarHBondContact O-OH 3.44Å
21L95Very high92.3Very high12 Ų1265.2 Ų65.26%0.06331%0.314CS..  trans-87129.8-172.5-54.3-176.3000111.4I17 N18 V26 Y79 L80 I83 I85 F108I17-L21 HydrophobicContact CG2-CD1 4.02Å; I17-L21 HydrophobicContact CG2-CG 4.36Å; I17-L21 WeakPolarHBondContact O-CG 3.37Å; I17-L21 PolarHBondContact O-N 3.45Å; N18-L21 PolarHBondContact O-N 2.96Å; L21-V26 HydrophobicContact CB-CG1 4.01Å; L21-V26 HydrophobicContact CD1-CG1 3.76Å; L21-V26 HydrophobicContact CG-CG1 4.44Å; L21-Y79 WeakPolarHBondContact CA-OH 3.41Å; L21-Y79 HydrophobicContact CD2-CE1 4.15Å; L21-L80 HydrophobicContact CD1-CD2 4.16Å; L21-L80 HydrophobicContact CD2-CD2 3.55Å; L21-L80 HydrophobicContact CG-CD2 4.48Å; L21-I83 HydrophobicContact CD2-CD1 3.6Å; L21-I85 HydrophobicContact CD2-CD1 3.81Å; L21-F108 HydrophobicContact CD1-CD1 4.07Å; L21-F108 HydrophobicContact CD1-CD2 3.88Å; L21-F108 HydrophobicContact CD1-CE1 3.67Å; L21-F108 HydrophobicContact CD1-CE2 3.47Å; L21-F108 VanDerWaalsContact CD1-CE2 3.47Å; L21-F108 HydrophobicContact CD1-CG 4.17Å; L21-F108 HydrophobicContact CD1-CZ 3.37Å
22N96.2Very high92.9Very high123 Ų12365.4 Ų65.466%0.65831%0.313SS*.  trans-154.193.8172.6-17737.9000109.4Y79N22-Y79 PolarHBondContact N-OH 3.48Å
23H98.4Very high93.5Very high46 Ų4665.6 Ų65.621%0.21331%0.31CS..  trans-152.2149.9179.7-174.7-92.6000109.6N25 V26 Y79H23-N25 VanDerWaalsContact C-N 3.28Å; H23-N25 PolarHBondContact CE1-OD1 2.9Å; H23-N25 PolarHBondContact ND1-N 3.45Å; H23-N25 PolarHBondContact O-N 2.87Å; H23-V26 HydrophobicContact CB-CB 4.22Å; H23-V26 HydrophobicContact CB-CG2 4Å; H23-V26 PolarHBondContact O-N 3.37Å; H23-Y79 HydrophobicContact CB-CD1 3.45Å; H23-Y79 VanDerWaalsContact CB-CD1 3.45Å; H23-Y79 HydrophobicContact CB-CD2 4.12Å; H23-Y79 HydrophobicContact CB-CE1 3.67Å; H23-Y79 HydrophobicContact CB-CE2 4.32Å; H23-Y79 HydrophobicContact CB-CG 3.69Å; H23-Y79 AromaticContact CD2-CD2 3.89Å; H23-Y79 AromaticContact CD2-CG 3.63Å; H23-Y79 AromaticContact CG-CD1 3.91Å; H23-Y79 AromaticContact CG-CG 3.74Å
24E98.1Very high93.8Very high143 Ų14367.4 Ų67.467%0.66831%0.313SS*.THydrogen-bonded Turntrans-62.7-34.5-176.167.2-174.813300113K104E24-K104 WeakPolarHBondContact O-CD 3.4Å; E24-K104 VanDerWaalsContact O-CE 3.23Å; E24-K104 WeakPolarHBondContact O-CE 3.34Å; E24-K104 PolarHBondContact O-NZ 3.33Å
25N98.6Very high94.2Very high5 Ų570.3 Ų70.33%0.02733%0.327CS..THydrogen-bonded Turntrans-95.122.1177.9-53.7115.5000114.8H23 Q72 L103 I105H23-N25 VanDerWaalsContact C-N 3.28Å; H23-N25 PolarHBondContact CE1-OD1 2.9Å; H23-N25 PolarHBondContact ND1-N 3.45Å; H23-N25 PolarHBondContact O-N 2.87Å; N25-Q72 VanDerWaalsContact CB-O 3.32Å; N25-Q72 WeakPolarHBondContact CB-O 3.39Å; N25-Q72 VanDerWaalsContact CG-O 3.31Å; N25-Q72 WeakPolarHBondContact ND2-CB 3.47Å; N25-Q72 PolarHBondContact OD1-O 3.38Å; N25-L103 VanDerWaalsContact CA-O 3.24Å; N25-L103 WeakPolarHBondContact CA-O 3.42Å; N25-L103 HydrophobicContact CB-CD2 4.49Å; N25-L103 WeakPolarHBondContact CB-O 3.31Å; N25-L103 PolarHBondContact ND2-O 2.94Å; N25-I105 WeakPolarHBondContact O-CG1 3.48Å; N25-I105 PolarHBondContact O-N 3.16Å
26V98.1Very high94.3Very high2 Ų272.4 Ų72.41%0.01235%0.352CS..BIsolated β-bridgetrans-127.8136.3173.5176.50000107.9L21 H23 K28 Y79 L80 I105 F108L21-V26 HydrophobicContact CB-CG1 4.01Å; L21-V26 HydrophobicContact CD1-CG1 3.76Å; L21-V26 HydrophobicContact CG-CG1 4.44Å; H23-V26 HydrophobicContact CB-CB 4.22Å; H23-V26 HydrophobicContact CB-CG2 4Å; H23-V26 PolarHBondContact O-N 3.37Å; V26-K28 PolarHBondContact O-N 3.3Å; V26-Y79 HydrophobicContact CG2-CD1 4.21Å; V26-L80 HydrophobicContact CG2-CD2 4.45Å; V26-L80 HydrophobicContact CG2-CG 4.49Å; V26-I105 HydrophobicContact CG2-CB 4.44Å; V26-F108 HydrophobicContact CG1-CE2 3.95Å; V26-F108 HydrophobicContact CG1-CZ 3.76Å
27V97.4Very high94.1Very high7 Ų776.1 Ų76.14%0.04237%0.367CS..PPolyproline II helixtrans-54.6123.7177.7168.20000109.7F29 L43 E44 L96 K104 I105V27-F29 PolarHBondContact O-N 2.85Å; V27-L43 HydrophobicContact CG1-CB 3.88Å; V27-L43 HydrophobicContact CG1-CD1 4.48Å; V27-L43 HydrophobicContact CG1-CD2 4.35Å; V27-L43 HydrophobicContact CG1-CG 4.46Å; V27-E44 HydrophobicContact CG1-CB 4.09Å; V27-L96 HydrophobicContact CG2-CD1 4.2Å; V27-K104 HydrophobicContact CG2-CB 3.78Å; V27-I105 WeakPolarHBondContact CG2-O 3.41Å; V27-I105 PolarHBondContact N-O 2.93Å
28K96.8Very high93.9Very high103 Ų10378.5 Ų78.545%0.44838%0.379SS..PPolyproline II helixtrans-71.9131.9-180-171.8170.8179.3175.30111.5V26 Y30 L43 E44V26-K28 PolarHBondContact O-N 3.3Å; K28-Y30 HydrophobicContact CB-CE1 4.45Å; K28-Y30 HydrophobicContact CD-CD1 4.38Å; K28-Y30 HydrophobicContact CD-CE1 3.69Å; K28-Y30 HydrophobicContact CG-CD1 4.31Å; K28-Y30 HydrophobicContact CG-CE1 3.94Å; K28-L43 CarbonylContact O-C 3.23Å; K28-L43 WeakPolarHBondContact O-CA 3.38Å; K28-E44 HydrophobicContact CB-CB 3.99Å; K28-E44 PolarHBondContact N-OE2 2.95Å; K28-E44 PolarHBondContact O-N 2.91Å
29F95.8Very high93.7Very high30 Ų3081.1 Ų81.113%0.13239%0.391CS..EExtended strand (participates in β ladder)trans-90.6121.4171.3178.7-104.7000110.8I15 N18 K19 V27 G31 H32 L41 L43I15-F29 HydrophobicContact CG2-CZ 4.48Å; N18-F29 HydrophobicContact CB-CB 3.91Å; N18-F29 HydrophobicContact CB-CD1 4.44Å; N18-F29 HydrophobicContact CB-CD2 3.75Å; N18-F29 HydrophobicContact CB-CE2 4.37Å; N18-F29 HydrophobicContact CB-CG 3.78Å; N18-F29 WeakPolarHBondContact O-CB 3.45Å; K19-F29 HydrophobicContact CD-CE1 4.45Å; K19-F29 HydrophobicContact CG-CD1 3.93Å; K19-F29 HydrophobicContact CG-CE1 3.47Å; K19-F29 VanDerWaalsContact CG-CE1 3.47Å; K19-F29 HydrophobicContact CG-CZ 4.33Å; V27-F29 PolarHBondContact O-N 2.85Å; F29-G31 VanDerWaalsContact CE1-CA 3.49Å; F29-G31 WeakPolarHBondContact CE2-O 3.46Å; F29-G31 VanDerWaalsContact CZ-CA 3.43Å; F29-G31 VanDerWaalsContact CZ-O 3.26Å; F29-G31 WeakPolarHBondContact CZ-O 3.24Å; F29-H32 HydrophobicContact CE2-CB 4.34Å; F29-H32 HydrophobicContact CZ-CB 3.97Å; F29-H32 AromaticContact CZ-CD2 3.95Å; F29-L41 HydrophobicContact CE2-CD2 3.73Å; F29-L43 HydrophobicContact CB-CD2 4.34Å; F29-L43 HydrophobicContact CD2-CD2 3.71Å
30Y96.3Very high93.7Very high140 Ų14080 Ų8055%0.54938%0.384SS..EExtended strand (participates in β ladder)trans-92.8-25.8177.5-61.6-54000113.1K28 F42 L43 E44K28-Y30 HydrophobicContact CB-CE1 4.45Å; K28-Y30 HydrophobicContact CD-CD1 4.38Å; K28-Y30 HydrophobicContact CD-CE1 3.69Å; K28-Y30 HydrophobicContact CG-CD1 4.31Å; K28-Y30 HydrophobicContact CG-CE1 3.94Å; Y30-F42 WeakPolarHBondContact CB-O 3.45Å; Y30-F42 PolarHBondContact N-O 3.46Å; Y30-L43 WeakPolarHBondContact CE2-O 3.3Å; Y30-E44 HydrophobicContact CE2-CB 4.38Å
31G94.1Very high93.7Very high17 Ų1777 Ų7718%0.17537%0.37CS..EExtended strand (participates in β ladder)trans154.3-176-17900000112.7F29 F42F29-G31 VanDerWaalsContact CE1-CA 3.49Å; F29-G31 WeakPolarHBondContact CE2-O 3.46Å; F29-G31 VanDerWaalsContact CZ-CA 3.43Å; F29-G31 VanDerWaalsContact CZ-O 3.26Å; F29-G31 WeakPolarHBondContact CZ-O 3.24Å; G31-F42 PolarHBondContact N-O 3.28Å; G31-F42 PolarHBondContact O-N 2.85Å
32H93.9Very high93.7Very high75 Ų7581.3 Ų81.335%0.34739%0.389SS..EExtended strand (participates in β ladder)trans-142.5155.2174.570.7101.9000110.8I15 K19 F29 Y40 L41I15-H32 HydrophobicContact CD1-CB 4.47Å; K19-H32 PolarHBondContact NZ-NE2 2.95Å; F29-H32 HydrophobicContact CE2-CB 4.34Å; F29-H32 HydrophobicContact CZ-CB 3.97Å; F29-H32 AromaticContact CZ-CD2 3.95Å; H32-Y40 CarbonylContact C-O 3.52Å; H32-Y40 WeakPolarHBondContact CA-O 3.26Å; H32-Y40 VanDerWaalsContact CB-O 3.26Å; H32-Y40 WeakPolarHBondContact CB-O 3.07Å; H32-L41 HydrophobicContact CB-CD2 4.24Å
33R93.1Very high93.6Very high137 Ų13778.9 Ų78.952%0.51738%0.375SS..EExtended strand (participates in β ladder)trans-132.1144.9172.6180178.3177.9-141.4-11.3109.3E35 Y40 F42R33-E35 IonicContact CZ-OE2 2.72Å; R33-E35 IonicContact NH1-OE2 3.36Å; R33-E35 IonicContact NH2-OE1 3.68Å; R33-E35 IonicContact NH2-OE2 3.68Å; R33-E35 PolarHBondContact NH2-OE2 3.35Å; R33-Y40 PolarHBondContact N-O 3.27Å; R33-Y40 PolarHBondContact O-N 3.42Å; R33-F42 HydrophobicContact CB-CE2 3.85Å; R33-F42 HydrophobicContact CB-CZ 4.2Å
34R91.6Very high93.6Very high156 Ų15678.4 Ų78.459%0.58937%0.373SS*.EExtended strand (participates in β ladder)trans-111.7132.1171.3-175-179.7-174.6164.4-0.3109.9G36 I38 Q39R34-G36 PolarHBondContact NE-O 2.95Å; R34-I38 WeakPolarHBondContact CA-O 3.07Å; R34-Q39 VanDerWaalsContact CG-NE2 3.34Å
35E93.4Very high93.5Very high98 Ų9880.6 Ų80.646%0.45838%0.377SS..EExtended strand (participates in β ladder)trans-130.1104.3171.7-168162.6-169.500109R33 N37 I38 Y40R33-E35 IonicContact CZ-OE2 2.72Å; R33-E35 IonicContact NH1-OE2 3.36Å; R33-E35 IonicContact NH2-OE1 3.68Å; R33-E35 IonicContact NH2-OE2 3.68Å; R33-E35 PolarHBondContact NH2-OE2 3.35Å; E35-N37 PolarHBondContact O-N 3.33Å; E35-I38 PolarHBondContact N-O 2.87Å; E35-I38 PolarHBondContact O-N 3.05Å; E35-Y40 HydrophobicContact CB-CE2 3.92Å
36G89.9Confident93.5Very high58 Ų5881 Ų8160%0.59838%0.379SS*.THydrogen-bonded Turntrans56.9-112.5-170.600000112.1R34R34-G36 PolarHBondContact NE-O 2.95Å
37N85.3Confident93.4Very high156 Ų15683.7 Ų83.783%0.83440%0.399SS*.THydrogen-bonded Turntrans-98.3-0.2179.3-68.3-21.3000113.7E35E35-N37 PolarHBondContact O-N 3.33Å
38I85.9Confident93.4Very high94 Ų9484.4 Ų84.448%0.48241%0.408SS..EExtended strand (participates in β ladder)trans-95.6134.9179.2-55.9171.2000109.3R34 E35 Y40R34-I38 WeakPolarHBondContact CA-O 3.07Å; E35-I38 PolarHBondContact N-O 2.87Å; E35-I38 PolarHBondContact O-N 3.05Å; I38-Y40 HydrophobicContact CB-CE2 3.99Å; I38-Y40 HydrophobicContact CG2-CD2 4.08Å; I38-Y40 HydrophobicContact CG2-CE1 4.06Å; I38-Y40 HydrophobicContact CG2-CE2 3.5Å; I38-Y40 VanDerWaalsContact CG2-CE2 3.5Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.49Å
39Q87.5Confident93.3Very high62 Ų6281 Ų8129%0.2940%0.402SS..EExtended strand (participates in β ladder)trans-108.6129171.8-62.6-68.5-16.300108.6I11 R34I11-Q39 HydrophobicContact CG2-CB 4.19Å; I11-Q39 HydrophobicContact CG2-CG 4.02Å; R34-Q39 VanDerWaalsContact CG-NE2 3.34Å
40Y90.9Very high93.4Very high96 Ų9683.2 Ų83.238%0.37641%0.413SS..EExtended strand (participates in β ladder)trans-109.7126.3175-62-88.6000108.5H32 R33 E35 I38H32-Y40 CarbonylContact C-O 3.52Å; H32-Y40 WeakPolarHBondContact CA-O 3.26Å; H32-Y40 VanDerWaalsContact CB-O 3.26Å; H32-Y40 WeakPolarHBondContact CB-O 3.07Å; R33-Y40 PolarHBondContact N-O 3.27Å; R33-Y40 PolarHBondContact O-N 3.42Å; E35-Y40 HydrophobicContact CB-CE2 3.92Å; I38-Y40 HydrophobicContact CB-CE2 3.99Å; I38-Y40 HydrophobicContact CG2-CD2 4.08Å; I38-Y40 HydrophobicContact CG2-CE1 4.06Å; I38-Y40 HydrophobicContact CG2-CE2 3.5Å; I38-Y40 VanDerWaalsContact CG2-CE2 3.5Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.49Å
41L91.4Very high93.3Very high56 Ų5677.2 Ų77.229%0.29339%0.39SS..EExtended strand (participates in β ladder)trans-105.5130.4172.3-65.5157.3000107.6I15 F29 H32 L43I15-L41 HydrophobicContact CD1-CD2 4.46Å; I15-L41 HydrophobicContact CG1-CD2 3.64Å; F29-L41 HydrophobicContact CE2-CD2 3.73Å; H32-L41 HydrophobicContact CB-CD2 4.24Å; L41-L43 HydrophobicContact CB-CG 4.38Å
42F94.9Very high93.3Very high103 Ų10381.3 Ų81.345%0.45240%0.403SS..EExtended strand (participates in β ladder)trans-103111.7174.3-56.4-74.4000107.7Y30 G31 R33Y30-F42 WeakPolarHBondContact CB-O 3.45Å; Y30-F42 PolarHBondContact N-O 3.46Å; G31-F42 PolarHBondContact N-O 3.28Å; G31-F42 PolarHBondContact O-N 2.85Å; R33-F42 HydrophobicContact CB-CE2 3.85Å; R33-F42 HydrophobicContact CB-CZ 4.2Å
43L95.3Very high93.3Very high72 Ų7283.4 Ų83.438%0.37742%0.417SS..EExtended strand (participates in β ladder)trans-120.6161.4-174.8-59.4177.6000110.8V27 K28 F29 Y30 L41 Y45V27-L43 HydrophobicContact CG1-CB 3.88Å; V27-L43 HydrophobicContact CG1-CD1 4.48Å; V27-L43 HydrophobicContact CG1-CD2 4.35Å; V27-L43 HydrophobicContact CG1-CG 4.46Å; K28-L43 CarbonylContact O-C 3.23Å; K28-L43 WeakPolarHBondContact O-CA 3.38Å; F29-L43 HydrophobicContact CB-CD2 4.34Å; F29-L43 HydrophobicContact CD2-CD2 3.71Å; Y30-L43 WeakPolarHBondContact CE2-O 3.3Å; L41-L43 HydrophobicContact CB-CG 4.38Å; L43-Y45 PolarHBondContact O-N 2.83Å
44E96.7Very high93.2Very high37 Ų3782 Ų8217%0.17341%0.412CS..  trans-55.6128167.9-171.4173.1-162.700111V27 K28 Y30 C46 K104V27-E44 HydrophobicContact CG1-CB 4.09Å; K28-E44 HydrophobicContact CB-CB 3.99Å; K28-E44 PolarHBondContact N-OE2 2.95Å; K28-E44 PolarHBondContact O-N 2.91Å; Y30-E44 HydrophobicContact CE2-CB 4.38Å; E44-C46 PolarHBondContact O-N 3.48Å; E44-K104 VanDerWaalsContact CD-NZ 3.28Å; E44-K104 VanDerWaalsContact OE1-CE 3.31Å; E44-K104 WeakPolarHBondContact OE1-CE 3.35Å; E44-K104 IonicContact OE1-NZ 3.42Å; E44-K104 PolarHBondContact OE1-NZ 2.76Å; E44-K104 IonicContact OE2-NZ 3.9Å; E44-K104 PolarHBondContact OE2-NZ 2.72Å
45Y97.1Very high93.3Very high188 Ų18877.5 Ų77.574%0.73740%0.399SS*.  trans-83.3116.2174.7176.7-118.5000109.8L43L43-Y45 PolarHBondContact O-N 2.83Å
46C97.6Very high93.3Very high13 Ų1378 Ų789%0.08840%0.401CS..  trans-96.995.1178.4-61.40000108.9E44 G48 G49 L96 L97E44-C46 PolarHBondContact O-N 3.48Å; C46-G48 VanDerWaalsContact C-N 3.26Å; C46-G48 PolarHBondContact O-N 2.89Å; C46-G49 PolarHBondContact O-N 3.4Å; C46-L96 HydrophobicContact CB-CB 3.57Å; C46-L96 HydrophobicContact CB-CD1 4.04Å; C46-L96 HydrophobicContact CB-CG 4.43Å; C46-L97 CarbonylContact C-O 3.46Å; C46-L97 WeakPolarHBondContact CA-O 3.13Å; C46-L97 VanDerWaalsContact CB-O 3.23Å; C46-L97 WeakPolarHBondContact CB-O 3.49Å
47S97.3Very high93.4Very high59 Ų5980.2 Ų80.241%0.41341%0.405SS..THydrogen-bonded Turntrans-72.9-16.4-172.759.70000114.2G49 L97 E99S47-G49 PolarHBondContact O-N 2.95Å; S47-L97 PolarHBondContact N-O 2.84Å; S47-E99 WeakPolarHBondContact OG-CA 3.39Å; S47-E99 WeakPolarHBondContact OG-CB 3.32Å
48G96.2Very high93.7Very high23 Ų2381.4 Ų81.424%0.23741%0.411CS..THydrogen-bonded Turntrans-77.9-3.9177.600000114.6C46 L97C46-G48 VanDerWaalsContact C-N 3.26Å; C46-G48 PolarHBondContact O-N 2.89Å; G48-L97 VanDerWaalsContact CA-O 3.29Å; G48-L97 WeakPolarHBondContact CA-O 3.39Å; G48-L97 PolarHBondContact N-O 3.05Å
49G96.1Very high94.1Very high32 Ų3282.8 Ų82.833%0.3342%0.418SS..EExtended strand (participates in β ladder)trans77.6-157.3177.900000113.5C46 S47 L96 L97C46-G49 PolarHBondContact O-N 3.4Å; S47-G49 PolarHBondContact O-N 2.95Å; G49-L96 CarbonylContact O-C 3.16Å; G49-L96 WeakPolarHBondContact O-CA 3.48Å; G49-L97 PolarHBondContact O-N 3.42Å
50E96.6Very high94.5Very high76 Ų7681 Ų8136%0.35542%0.417SS..EExtended strand (participates in β ladder)trans-81.7143.8177.1-63.4175.4-153.800110.4F52 D53 L96E50-F52 HydrophobicContact CB-CB 4.23Å; E50-F52 PolarHBondContact O-N 3.49Å; E50-D53 PolarHBondContact O-N 3.04Å; E50-L96 HydrophobicContact CG-CD2 3.92Å
51L94.7Very high94.6Very high13 Ų1378.7 Ų78.77%0.06841%0.41CS..SBendtrans-62.9-29.9170.9-179.365000110.9D53 R54 M61 F69 L95 L97 L103L51-D53 PolarHBondContact O-N 2.85Å; L51-R54 HydrophobicContact CD1-CB 4.29Å; L51-R54 WeakPolarHBondContact O-CB 3.26Å; L51-R54 PolarHBondContact O-N 3.46Å; L51-M61 HydrophobicContact CD1-CE 3.92Å; L51-F69 HydrophobicContact CD1-CD1 4.23Å; L51-F69 HydrophobicContact CD1-CD2 3.65Å; L51-F69 HydrophobicContact CD1-CE1 4.32Å; L51-F69 HydrophobicContact CD1-CE2 3.75Å; L51-F69 HydrophobicContact CD1-CG 3.91Å; L51-F69 HydrophobicContact CD1-CZ 4.09Å; L51-F69 HydrophobicContact CD2-CB 4.47Å; L51-L95 HydrophobicContact CB-CB 3.98Å; L51-L95 WeakPolarHBondContact CB-O 3.45Å; L51-L95 HydrophobicContact CD2-CB 4.17Å; L51-L95 HydrophobicContact CD2-CD1 3.95Å; L51-L95 PolarHBondContact N-O 2.99Å; L51-L97 HydrophobicContact CD1-CD1 4.37Å; L51-L97 HydrophobicContact CD1-CD2 4.36Å; L51-L103 HydrophobicContact CD2-CD1 4.05Å
52F94.1Very high94.9Very high103 Ų10379.9 Ų79.945%0.45242%0.421SS..G310 helixtrans-50.2-44.4175.4-176.6-102000112.3E50 R54 I55 P92 E93E50-F52 HydrophobicContact CB-CB 4.23Å; E50-F52 PolarHBondContact O-N 3.49Å; F52-R54 PolarHBondContact O-N 3.36Å; F52-R54 VanDerWaalsContact O-N 3.15Å; F52-I55 PolarHBondContact O-N 3.5Å; F52-P92 HydrophobicContact CB-CB 3.78Å; F52-P92 HydrophobicContact CD2-CB 3.95Å; F52-P92 HydrophobicContact CG-CB 4.38Å; F52-P92 PolarHBondContact N-O 3.38Å; F52-E93 HydrophobicContact CB-CG 4.4Å; F52-E93 HydrophobicContact CD2-CG 4.43Å; F52-E93 HydrophobicContact CG-CG 4.33Å
53D92.9Very high95Very high119 Ų11982.5 Ų82.564%0.63644%0.435SS*.G310 helixtrans-67.4-15.2-179.8-65.3-34.7000113.5E50 L51E50-D53 PolarHBondContact O-N 3.04Å; L51-D53 PolarHBondContact O-N 2.85Å
54R91.4Very high95.1Very high107 Ų10783.3 Ų83.340%0.40445%0.445SS..G310 helixtrans-88-11.2175.4-58.8-59.1-170.378.312113.3L51 F52 M61 L97 D101L51-R54 HydrophobicContact CD1-CB 4.29Å; L51-R54 WeakPolarHBondContact O-CB 3.26Å; L51-R54 PolarHBondContact O-N 3.46Å; F52-R54 PolarHBondContact O-N 3.36Å; F52-R54 VanDerWaalsContact O-N 3.15Å; R54-M61 HydrophobicContact CB-CE 4.22Å; R54-L97 HydrophobicContact CG-CD1 3.66Å; R54-D101 IonicContact CZ-OD1 3.13Å; R54-D101 IonicContact NH1-OD1 2.72Å; R54-D101 PolarHBondContact NH1-OD1 3.4Å; R54-D101 IonicContact NH1-OD2 3.59Å; R54-D101 IonicContact NH2-OD1 2.76Å; R54-D101 PolarHBondContact NH2-OD1 2.9Å
55I93.4Very high95Very high62 Ų6284.5 Ų84.532%0.31845%0.452SS..SBendtrans-93.7110.9-178.5-58.5169.2000107.7F52 M61 P92F52-I55 PolarHBondContact O-N 3.5Å; I55-M61 HydrophobicContact CD1-CE 4.45Å; I55-M61 HydrophobicContact CG1-CE 3.5Å; I55-P92 HydrophobicContact CD1-CB 3.99Å; I55-P92 HydrophobicContact CD1-CG 3.97Å
56E93.4Very high95Very high110 Ų11077.4 Ų77.451%0.51443%0.432SS..BIsolated β-bridgetrans-68.7129.4176.8-171.2171.8-179.300109.7D58 I59 G60E56-D58 PolarHBondContact O-N 3.2Å; E56-I59 HydrophobicContact CB-CB 4.04Å; E56-I59 HydrophobicContact CB-CG2 4.39Å; E56-I59 HydrophobicContact CG-CB 3.99Å; E56-I59 HydrophobicContact CG-CD1 3.95Å; E56-I59 HydrophobicContact CG-CG1 4.47Å; E56-I59 PolarHBondContact O-N 3.39Å; E56-I59 WeakPolarHBondContact OE1-CD1 3.45Å; E56-G60 WeakPolarHBondContact CB-O 3.47Å; E56-G60 PolarHBondContact N-O 2.72Å; E56-G60 PolarHBondContact O-N 2.88Å
57P92.7Very high95Very high104 Ų10482.2 Ų82.268%0.67545%0.453SS*.THydrogen-bonded Turntrans-54.6135.7176.7-2634.6000111.6I59P57-I59 PolarHBondContact O-N 2.8Å
58D92.3Very high95Very high180 Ų18083.6 Ų83.696%0.96345%0.449SS*.THydrogen-bonded Turntrans61.5-7.2-180-54.7-46.8000116.8E56E56-D58 PolarHBondContact O-N 3.2Å
59I94.8Very high95.1Very high123 Ų12383 Ų8363%0.63144%0.44SS*.THydrogen-bonded Turntrans-113.5-40.2-177.7-69163.7000111.3E56 P57E56-I59 HydrophobicContact CB-CB 4.04Å; E56-I59 HydrophobicContact CB-CG2 4.39Å; E56-I59 HydrophobicContact CG-CB 3.99Å; E56-I59 HydrophobicContact CG-CD1 3.95Å; E56-I59 HydrophobicContact CG-CG1 4.47Å; E56-I59 PolarHBondContact O-N 3.39Å; E56-I59 WeakPolarHBondContact OE1-CD1 3.45Å; P57-I59 PolarHBondContact O-N 2.8Å
60G93.9Very high95.2Very high26 Ų2687.4 Ų87.427%0.26845%0.451SS..BIsolated β-bridgetrans87.1-135.8-176.900000112.6E56E56-G60 WeakPolarHBondContact CB-O 3.47Å; E56-G60 PolarHBondContact N-O 2.72Å; E56-G60 PolarHBondContact O-N 2.88Å
61M94.4Very high95.3Very high46 Ų4689.3 Ų89.323%0.22746%0.459CS..  trans-141.3161.2178.659173.85500109.9L51 R54 I55 E63 D65 A66 F69L51-M61 HydrophobicContact CD1-CE 3.92Å; R54-M61 HydrophobicContact CB-CE 4.22Å; I55-M61 HydrophobicContact CD1-CE 4.45Å; I55-M61 HydrophobicContact CG1-CE 3.5Å; M61-E63 PolarHBondContact O-N 3.36Å; M61-D65 HydrophobicContact SD-CB 4.49Å; M61-A66 HydrophobicContact CG-CB 3.86Å; M61-A66 VanDerWaalsContact SD-CA 3.53Å; M61-A66 HydrophobicContact SD-CB 3.89Å; M61-F69 HydrophobicContact CE-CD2 4.13Å; M61-F69 HydrophobicContact CE-CE2 4.27Å; M61-F69 HydrophobicContact SD-CD2 3.79Å; M61-F69 HydrophobicContact SD-CE2 4.22Å
62P96.4Very high95.5Very high81 Ų8190.1 Ų90.153%0.52646%0.463SS..  trans-54.4137.9175.5-25.535.5000112P64 D65 A66P62-P64 VanDerWaalsContact C-CD 3.42Å; P62-P64 VanDerWaalsContact C-N 3.33Å; P62-D65 PolarHBondContact O-N 2.96Å; P62-A66 PolarHBondContact O-N 3.06Å
63E97Very high95.7Very high159 Ų15986.4 Ų86.474%0.74345%0.447SS*.Hα-helixtrans-53.3-40.6-177.9-174.2-179.7168.500113.9M61 D65 A66 Q67M61-E63 PolarHBondContact O-N 3.36Å; E63-D65 VanDerWaalsContact C-N 3.31Å; E63-D65 PolarHBondContact O-N 2.94Å; E63-A66 PolarHBondContact O-N 3.43Å; E63-Q67 VanDerWaalsContact O-CB 3.28Å; E63-Q67 WeakPolarHBondContact O-CB 3.3Å; E63-Q67 PolarHBondContact O-N 2.9Å
64P97.4Very high96Very high89 Ų8984.5 Ų84.558%0.57844%0.435SS*.Hα-helixtrans-61.6-36.9176.5-24.636000113.6P62 R68P62-P64 VanDerWaalsContact C-CD 3.42Å; P62-P64 VanDerWaalsContact C-N 3.33Å; P64-R68 PolarHBondContact O-N 3.24Å
65D95.9Very high96.3Very high62 Ų6281.2 Ų81.233%0.33243%0.432SS..Hα-helixtrans-73.7-44.7179-64.2-36.3000110.4M61 P62 E63 Q67 R68 F69M61-D65 HydrophobicContact SD-CB 4.49Å; P62-D65 PolarHBondContact O-N 2.96Å; E63-D65 VanDerWaalsContact C-N 3.31Å; E63-D65 PolarHBondContact O-N 2.94Å; D65-Q67 VanDerWaalsContact C-N 3.28Å; D65-Q67 PolarHBondContact O-N 3.36Å; D65-R68 WeakPolarHBondContact O-CB 3.29Å; D65-R68 PolarHBondContact O-N 3.39Å; D65-R68 VanDerWaalsContact O-N 3.11Å; D65-F69 HydrophobicContact CB-CE2 4.25Å; D65-F69 WeakPolarHBondContact O-CD2 3.44Å; D65-F69 PolarHBondContact O-N 3.48Å
66A96.4Very high96.6Very high38 Ų3878.3 Ų78.331%0.31442%0.416SS..Hα-helixtrans-55.1-46.6173.400000111.2M61 P62 E63 R68 F69 F70M61-A66 HydrophobicContact CG-CB 3.86Å; M61-A66 VanDerWaalsContact SD-CA 3.53Å; M61-A66 HydrophobicContact SD-CB 3.89Å; P62-A66 PolarHBondContact O-N 3.06Å; E63-A66 PolarHBondContact O-N 3.43Å; A66-R68 PolarHBondContact O-N 3.33Å; A66-F69 PolarHBondContact O-N 3.43Å; A66-F70 WeakPolarHBondContact O-CB 3.45Å; A66-F70 PolarHBondContact O-N 3.36Å
67Q97.9Very high96.8Very high114 Ų11473.7 Ų73.753%0.53340%0.396SS..Hα-helixtrans-62.3-42.2177.6-174.8-179.934.600111.4E63 D65 F70 H71E63-Q67 VanDerWaalsContact O-CB 3.28Å; E63-Q67 WeakPolarHBondContact O-CB 3.3Å; E63-Q67 PolarHBondContact O-N 2.9Å; D65-Q67 VanDerWaalsContact C-N 3.28Å; D65-Q67 PolarHBondContact O-N 3.36Å; Q67-F70 PolarHBondContact O-N 2.89Å; Q67-H71 WeakPolarHBondContact CG-CE1 3.24Å; Q67-H71 PolarHBondContact O-N 3.32Å; Q67-H71 PolarHBondContact O-ND1 3.49Å
68R97.9Very high97.1Very high89 Ų8973.3 Ų73.334%0.33639%0.392SS..Hα-helixtrans-61.7-50.7177.7-170.9178.6102.2-148.44.8111.6P64 D65 A66 F70 H71 Q72 D101P64-R68 PolarHBondContact O-N 3.24Å; D65-R68 WeakPolarHBondContact O-CB 3.29Å; D65-R68 PolarHBondContact O-N 3.39Å; D65-R68 VanDerWaalsContact O-N 3.11Å; A66-R68 PolarHBondContact O-N 3.33Å; R68-F70 VanDerWaalsContact C-N 3.34Å; R68-F70 PolarHBondContact O-N 2.86Å; R68-H71 PolarHBondContact O-N 3.19Å; R68-Q72 PolarHBondContact O-N 3.05Å; R68-D101 IonicContact CZ-OD2 3.03Å; R68-D101 IonicContact NH1-OD2 3.71Å; R68-D101 VanDerWaalsContact NH2-CB 3.31Å; R68-D101 VanDerWaalsContact NH2-CG 3.3Å; R68-D101 PolarHBondContact NH2-O 2.83Å; R68-D101 IonicContact NH2-OD2 2.8Å; R68-D101 PolarHBondContact NH2-OD2 3.06Å
69F98Very high97.4Very high10 Ų1067.2 Ų67.24%0.04436%0.355CS..Hα-helixtrans-64.5-39.9179-65.9-50.7000111.9L51 M61 D65 A66 H71 Q72 L73 L97 D101 L103L51-F69 HydrophobicContact CD1-CD1 4.23Å; L51-F69 HydrophobicContact CD1-CD2 3.65Å; L51-F69 HydrophobicContact CD1-CE1 4.32Å; L51-F69 HydrophobicContact CD1-CE2 3.75Å; L51-F69 HydrophobicContact CD1-CG 3.91Å; L51-F69 HydrophobicContact CD1-CZ 4.09Å; L51-F69 HydrophobicContact CD2-CB 4.47Å; M61-F69 HydrophobicContact CE-CD2 4.13Å; M61-F69 HydrophobicContact CE-CE2 4.27Å; M61-F69 HydrophobicContact SD-CD2 3.79Å; M61-F69 HydrophobicContact SD-CE2 4.22Å; D65-F69 HydrophobicContact CB-CE2 4.25Å; D65-F69 WeakPolarHBondContact O-CD2 3.44Å; D65-F69 PolarHBondContact O-N 3.48Å; A66-F69 PolarHBondContact O-N 3.43Å; F69-H71 PolarHBondContact O-N 3.21Å; F69-Q72 PolarHBondContact O-N 2.8Å; F69-L73 WeakPolarHBondContact O-CB 3.32Å; F69-L73 PolarHBondContact O-N 2.83Å; F69-L97 HydrophobicContact CD1-CD2 4.08Å; F69-L97 HydrophobicContact CE1-CD2 3.48Å; F69-L97 VanDerWaalsContact CE1-CD2 3.48Å; F69-L97 HydrophobicContact CZ-CD2 4.11Å; F69-D101 WeakPolarHBondContact CE1-O 3.33Å; F69-L103 HydrophobicContact CB-CD1 4.15Å; F69-L103 HydrophobicContact CD1-CB 4.21Å
70F97.9Very high97.5Very high125 Ų12561.4 Ų61.455%0.54833%0.326SS..Hα-helixtrans-63.4-41178.5-168.9-100.1000112.2A66 Q67 R68 Q72 L73 M74A66-F70 WeakPolarHBondContact O-CB 3.45Å; A66-F70 PolarHBondContact O-N 3.36Å; Q67-F70 PolarHBondContact O-N 2.89Å; R68-F70 VanDerWaalsContact C-N 3.34Å; R68-F70 PolarHBondContact O-N 2.86Å; F70-Q72 PolarHBondContact O-N 3.05Å; F70-L73 PolarHBondContact O-N 3.47Å; F70-M74 HydrophobicContact CD1-CG 4Å; F70-M74 HydrophobicContact CE1-CG 3.64Å; F70-M74 HydrophobicContact CE1-SD 4.31Å; F70-M74 HydrophobicContact CE2-CG 4.46Å; F70-M74 HydrophobicContact CE2-SD 4.47Å; F70-M74 HydrophobicContact CZ-CG 3.89Å; F70-M74 HydrophobicContact CZ-SD 3.98Å; F70-M74 WeakPolarHBondContact O-CB 3.39Å; F70-M74 VanDerWaalsContact O-CG 3.29Å; F70-M74 WeakPolarHBondContact O-CG 3.29Å; F70-M74 PolarHBondContact O-N 3.31Å
71H98.6Very high97.7Very high116 Ų11665.1 Ų65.154%0.53734%0.336SS..Hα-helixtrans-61.3-43.4174.1-74.5118.5000112.4Q67 R68 F69 M74 A75Q67-H71 WeakPolarHBondContact CG-CE1 3.24Å; Q67-H71 PolarHBondContact O-N 3.32Å; Q67-H71 PolarHBondContact O-ND1 3.49Å; R68-H71 PolarHBondContact O-N 3.19Å; F69-H71 PolarHBondContact O-N 3.21Å; H71-M74 PolarHBondContact O-N 2.82Å; H71-A75 WeakPolarHBondContact O-CB 3.43Å; H71-A75 PolarHBondContact O-N 2.79Å
72Q98.7Very high97.8Very high30 Ų3066.2 Ų66.214%0.1436%0.359CS..Hα-helixtrans-65.6-41.9177.5-74.1-177.6-17.800112.2N25 R68 F69 F70 A75 G76 N102 L103N25-Q72 VanDerWaalsContact CB-O 3.32Å; N25-Q72 WeakPolarHBondContact CB-O 3.39Å; N25-Q72 VanDerWaalsContact CG-O 3.31Å; N25-Q72 WeakPolarHBondContact ND2-CB 3.47Å; N25-Q72 PolarHBondContact OD1-O 3.38Å; R68-Q72 PolarHBondContact O-N 3.05Å; F69-Q72 PolarHBondContact O-N 2.8Å; F70-Q72 PolarHBondContact O-N 3.05Å; Q72-A75 PolarHBondContact O-N 2.96Å; Q72-G76 PolarHBondContact O-N 2.9Å; Q72-N102 PolarHBondContact NE2-OD1 2.9Å; Q72-L103 HydrophobicContact CB-CB 3.93Å
73L98.6Very high97.8Very high25 Ų2565.6 Ų65.613%0.13135%0.35CS..Hα-helixtrans-57.8-49.9172.7174.458.8000110.5F69 F70 A75 G76 V77 I90 L95 L103 I105F69-L73 WeakPolarHBondContact O-CB 3.32Å; F69-L73 PolarHBondContact O-N 2.83Å; F70-L73 PolarHBondContact O-N 3.47Å; L73-A75 VanDerWaalsContact C-N 3.34Å; L73-A75 PolarHBondContact O-N 3.08Å; L73-G76 PolarHBondContact O-N 2.85Å; L73-V77 HydrophobicContact CD1-CG2 3.99Å; L73-V77 HydrophobicContact CG-CG2 4.41Å; L73-V77 VanDerWaalsContact O-CG2 3.3Å; L73-V77 WeakPolarHBondContact O-CG2 3.46Å; L73-V77 PolarHBondContact O-N 3.42Å; L73-I90 HydrophobicContact CD1-CG2 4.1Å; L73-I90 HydrophobicContact CD2-CG2 4.36Å; L73-L95 HydrophobicContact CD1-CD1 4.26Å; L73-L95 HydrophobicContact CD1-CD2 3.74Å; L73-L95 HydrophobicContact CD2-CD1 4.22Å; L73-L103 HydrophobicContact CB-CD1 3.99Å; L73-L103 HydrophobicContact CB-CD2 4.28Å; L73-I105 HydrophobicContact CD1-CD1 3.98Å; L73-I105 HydrophobicContact CD1-CG1 4.07Å
74M98.6Very high97.6Very high78 Ų7861.3 Ų61.338%0.38435%0.348SS..Hα-helixtrans-64.6-37.2-179.7-70.7-52.5-58.300112.5F70 H71 V77 V78F70-M74 HydrophobicContact CD1-CG 4Å; F70-M74 HydrophobicContact CE1-CG 3.64Å; F70-M74 HydrophobicContact CE1-SD 4.31Å; F70-M74 HydrophobicContact CE2-CG 4.46Å; F70-M74 HydrophobicContact CE2-SD 4.47Å; F70-M74 HydrophobicContact CZ-CG 3.89Å; F70-M74 HydrophobicContact CZ-SD 3.98Å; F70-M74 WeakPolarHBondContact O-CB 3.39Å; F70-M74 VanDerWaalsContact O-CG 3.29Å; F70-M74 WeakPolarHBondContact O-CG 3.29Å; F70-M74 PolarHBondContact O-N 3.31Å; H71-M74 PolarHBondContact O-N 2.82Å; M74-V77 PolarHBondContact O-N 2.99Å; M74-V78 WeakPolarHBondContact O-CB 3.38Å; M74-V78 VanDerWaalsContact O-CG2 3.23Å; M74-V78 WeakPolarHBondContact O-CG2 3.22Å; M74-V78 PolarHBondContact O-N 3.05Å
75A98.8Very high97.4Very high39 Ų3958.1 Ų58.132%0.32233%0.326SS..Hα-helixtrans-59.6-48.1173.400000111.4H71 Q72 L73 V78 Y79H71-A75 WeakPolarHBondContact O-CB 3.43Å; H71-A75 PolarHBondContact O-N 2.79Å; Q72-A75 PolarHBondContact O-N 2.96Å; L73-A75 VanDerWaalsContact C-N 3.34Å; L73-A75 PolarHBondContact O-N 3.08Å; A75-V78 PolarHBondContact O-N 3.45Å; A75-Y79 PolarHBondContact O-N 3.39Å
76G98.5Very high97.3Very high0 Ų059.1 Ų59.10%034%0.335CS..Hα-helixtrans-62-42.3175.100000113.3Q72 L73 Y79 L80Q72-G76 PolarHBondContact O-N 2.9Å; L73-G76 PolarHBondContact O-N 2.85Å; G76-Y79 WeakPolarHBondContact O-CB 3.28Å; G76-Y79 PolarHBondContact O-N 3.48Å; G76-L80 VanDerWaalsContact O-CG 3.31Å; G76-L80 WeakPolarHBondContact O-CG 3.18Å; G76-L80 PolarHBondContact O-N 2.87Å
77V98.3Very high97.3Very high14 Ų1457.8 Ų57.89%0.08532%0.322CS..Hα-helixtrans-65.8-43.6178.1170.90000111.9L73 M74 Y79 L80 H81 I90 I105L73-V77 HydrophobicContact CD1-CG2 3.99Å; L73-V77 HydrophobicContact CG-CG2 4.41Å; L73-V77 VanDerWaalsContact O-CG2 3.3Å; L73-V77 WeakPolarHBondContact O-CG2 3.46Å; L73-V77 PolarHBondContact O-N 3.42Å; M74-V77 PolarHBondContact O-N 2.99Å; V77-Y79 VanDerWaalsContact C-N 3.28Å; V77-Y79 PolarHBondContact O-N 2.83Å; V77-L80 PolarHBondContact O-N 3.05Å; V77-H81 VanDerWaalsContact CG1-CE1 3.41Å; V77-H81 WeakPolarHBondContact CG1-CE1 3.23Å; V77-H81 WeakPolarHBondContact O-CB 3.36Å; V77-H81 VanDerWaalsContact O-CG 3.28Å; V77-H81 PolarHBondContact O-N 3.24Å; V77-I90 HydrophobicContact CG2-CD1 3.57Å; V77-I105 HydrophobicContact CG2-CD1 4.21Å
78V98.6Very high97.1Very high96 Ų9662.2 Ų62.258%0.58233%0.334SS*.Hα-helixtrans-59.3-43.1175.3166.60000110.4M74 A75 G82M74-V78 WeakPolarHBondContact O-CB 3.38Å; M74-V78 VanDerWaalsContact O-CG2 3.23Å; M74-V78 WeakPolarHBondContact O-CG2 3.22Å; M74-V78 PolarHBondContact O-N 3.05Å; A75-V78 PolarHBondContact O-N 3.45Å; V78-G82 PolarHBondContact O-N 3Å
79Y98.5Very high96.9Very high52 Ų5259.9 Ų59.920%0.20433%0.328CS..Hα-helixtrans-59.1-52.6174.3167.6-100.3000112.1M20 L21 N22 H23 V26 A75 G76 V77 H81 G82 I83M20-Y79 PolarHBondContact O-OH 3.44Å; L21-Y79 WeakPolarHBondContact CA-OH 3.41Å; L21-Y79 HydrophobicContact CD2-CE1 4.15Å; N22-Y79 PolarHBondContact N-OH 3.48Å; H23-Y79 HydrophobicContact CB-CD1 3.45Å; H23-Y79 VanDerWaalsContact CB-CD1 3.45Å; H23-Y79 HydrophobicContact CB-CD2 4.12Å; H23-Y79 HydrophobicContact CB-CE1 3.67Å; H23-Y79 HydrophobicContact CB-CE2 4.32Å; H23-Y79 HydrophobicContact CB-CG 3.69Å; H23-Y79 AromaticContact CD2-CD2 3.89Å; H23-Y79 AromaticContact CD2-CG 3.63Å; H23-Y79 AromaticContact CG-CD1 3.91Å; H23-Y79 AromaticContact CG-CG 3.74Å; V26-Y79 HydrophobicContact CG2-CD1 4.21Å; A75-Y79 PolarHBondContact O-N 3.39Å; G76-Y79 WeakPolarHBondContact O-CB 3.28Å; G76-Y79 PolarHBondContact O-N 3.48Å; V77-Y79 VanDerWaalsContact C-N 3.28Å; V77-Y79 PolarHBondContact O-N 2.83Å; Y79-H81 VanDerWaalsContact C-N 3.34Å; Y79-H81 PolarHBondContact O-N 3.21Å; Y79-G82 PolarHBondContact O-N 2.84Å; Y79-G82 VanDerWaalsContact O-N 3.14Å; Y79-I83 HydrophobicContact CE1-CD1 3.97Å; Y79-I83 HydrophobicContact CE2-CG2 4.5Å; Y79-I83 PolarHBondContact O-N 2.8Å
80L97.4Very high96.8Very high1 Ų163 Ų631%0.00535%0.345CS..Hα-helixtrans-57.5-46.8179.8-70.1173000111.7L21 V26 G76 V77 G82 I83 G84 I85 H87 I105 F108L21-L80 HydrophobicContact CD1-CD2 4.16Å; L21-L80 HydrophobicContact CD2-CD2 3.55Å; L21-L80 HydrophobicContact CG-CD2 4.48Å; V26-L80 HydrophobicContact CG2-CD2 4.45Å; V26-L80 HydrophobicContact CG2-CG 4.49Å; G76-L80 VanDerWaalsContact O-CG 3.31Å; G76-L80 WeakPolarHBondContact O-CG 3.18Å; G76-L80 PolarHBondContact O-N 2.87Å; V77-L80 PolarHBondContact O-N 3.05Å; L80-G82 VanDerWaalsContact C-N 3.31Å; L80-G82 PolarHBondContact O-N 3.03Å; L80-I83 WeakPolarHBondContact O-CG1 3.39Å; L80-I83 PolarHBondContact O-N 2.83Å; L80-G84 PolarHBondContact O-N 2.77Å; L80-I85 CarbonylContact C-O 3.5Å; L80-I85 VanDerWaalsContact C-O 3.23Å; L80-I85 HydrophobicContact CD2-CG2 4.24Å; L80-I85 PolarHBondContact O-N 3.47Å; L80-I85 VanDerWaalsContact O-O 3.09Å; L80-H87 HydrophobicContact CD1-CB 4.39Å; L80-I105 HydrophobicContact CD1-CD1 4.27Å; L80-I105 HydrophobicContact CD1-CG2 4.39Å; L80-F108 HydrophobicContact CD1-CE1 3.82Å; L80-F108 HydrophobicContact CD1-CZ 4.23Å; L80-F108 HydrophobicContact CD2-CE1 3.68Å; L80-F108 HydrophobicContact CD2-CZ 4.06Å; L80-F108 HydrophobicContact CG-CE1 4.42Å
81H97.5Very high96.6Very high104 Ų10460.4 Ų60.448%0.48133%0.333SS..Hα-helixtrans-65.9-35.3179.1-69-177.4000111.8V77 Y79 I83 G84 I85V77-H81 VanDerWaalsContact CG1-CE1 3.41Å; V77-H81 WeakPolarHBondContact CG1-CE1 3.23Å; V77-H81 WeakPolarHBondContact O-CB 3.36Å; V77-H81 VanDerWaalsContact O-CG 3.28Å; V77-H81 PolarHBondContact O-N 3.24Å; Y79-H81 VanDerWaalsContact C-N 3.34Å; Y79-H81 PolarHBondContact O-N 3.21Å; H81-I83 PolarHBondContact O-N 3.49Å; H81-G84 PolarHBondContact O-N 3.41Å; H81-I85 PolarHBondContact CD2-O 2.95Å; H81-I85 VanDerWaalsContact CD2-O 3.31Å
82G97.6Very high96.4Very high69 Ų6956.9 Ų56.971%0.71132%0.321SS*.Hα-helixtrans-62.1-24.6176.400000114.2V78 Y79 L80V78-G82 PolarHBondContact O-N 3Å; Y79-G82 PolarHBondContact O-N 2.84Å; Y79-G82 VanDerWaalsContact O-N 3.14Å; L80-G82 VanDerWaalsContact C-N 3.31Å; L80-G82 PolarHBondContact O-N 3.03Å
83I95.4Very high96.2Very high68 Ų6859 Ų5935%0.34933%0.331SS..THydrogen-bonded Turntrans-103.513.2175.164175.8000113.1L21 Y79 L80 H81 I85L21-I83 HydrophobicContact CD2-CD1 3.6Å; Y79-I83 HydrophobicContact CE1-CD1 3.97Å; Y79-I83 HydrophobicContact CE2-CG2 4.5Å; Y79-I83 PolarHBondContact O-N 2.8Å; L80-I83 WeakPolarHBondContact O-CG1 3.39Å; L80-I83 PolarHBondContact O-N 2.83Å; H81-I83 PolarHBondContact O-N 3.49Å; I83-I85 HydrophobicContact CD1-CD1 3.7Å; I83-I85 HydrophobicContact CD1-CG1 4.49Å; I83-I85 HydrophobicContact CG1-CB 4.38Å; I83-I85 HydrophobicContact CG1-CD1 4Å; I83-I85 HydrophobicContact CG1-CG1 4.27Å
84G94Very high96.1Very high68 Ų6858.4 Ų58.470%0.70133%0.327SS*.THydrogen-bonded Turntrans76.618175.700000114.9L80 H81L80-G84 PolarHBondContact O-N 2.77Å; H81-G84 PolarHBondContact O-N 3.41Å
85I93.3Very high96Very high22 Ų2255.1 Ų55.111%0.11331%0.311CS..  trans-102.5128.5178.3-68.8167.6000109.6I17 L21 L80 H81 I83I17-I85 HydrophobicContact CG2-CD1 4.05Å; I17-I85 HydrophobicContact CG2-CG2 4.45Å; L21-I85 HydrophobicContact CD2-CD1 3.81Å; L80-I85 CarbonylContact C-O 3.5Å; L80-I85 VanDerWaalsContact C-O 3.23Å; L80-I85 HydrophobicContact CD2-CG2 4.24Å; L80-I85 PolarHBondContact O-N 3.47Å; L80-I85 VanDerWaalsContact O-O 3.09Å; H81-I85 PolarHBondContact CD2-O 2.95Å; H81-I85 VanDerWaalsContact CD2-O 3.31Å; I83-I85 HydrophobicContact CD1-CD1 3.7Å; I83-I85 HydrophobicContact CD1-CG1 4.49Å; I83-I85 HydrophobicContact CG1-CB 4.38Å; I83-I85 HydrophobicContact CG1-CD1 4Å; I83-I85 HydrophobicContact CG1-CG1 4.27Å
86T93.9Very high96Very high84 Ų8455.1 Ų55.152%0.51531%0.306SS..  trans-108.6125.3168.9-49.60000108.7R88T86-R88 HydrophobicContact CG2-CG 3.73Å
87H94.4Very high96Very high10 Ų1055.1 Ų55.15%0.04631%0.306CS..  trans-69.7-38.3-178.5-169.5-56.8000113.7L80 D89 I90 I105 S106 D107 F108L80-H87 HydrophobicContact CD1-CB 4.39Å; H87-D89 PolarHBondContact CE1-O 3.49Å; H87-D89 PolarHBondContact ND1-N 3.3Å; H87-D89 PolarHBondContact O-N 3Å; H87-I90 HydrophobicContact CB-CD1 4.21Å; H87-I90 HydrophobicContact CB-CG1 3.89Å; H87-I105 WeakPolarHBondContact CD2-CG2 3.31Å; H87-I105 WeakPolarHBondContact NE2-CG2 3.14Å; H87-S106 PolarHBondContact CE1-O 2.78Å; H87-S106 PolarHBondContact NE2-O 3.45Å; H87-D107 PolarHBondContact CE1-O 3.25Å; H87-D107 PolarHBondContact NE2-O 3.44Å; H87-F108 AromaticContact CD2-CD1 3.93Å; H87-F108 AromaticContact CD2-CE1 3.57Å
88R93.8Very high96Very high206 Ų20655 Ų5578%0.77731%0.305SS*.SBendtrans64.4-10.6176.9-53.8178.8-172.2179.22.2118T86T86-R88 HydrophobicContact CG2-CG 3.73Å
89D94.1Very high95.9Very high41 Ų4156.5 Ų56.522%0.21931%0.305CS..  trans-133.847.2179.1-16334.2000111.1H87 K91 N94 L110H87-D89 PolarHBondContact CE1-O 3.49Å; H87-D89 PolarHBondContact ND1-N 3.3Å; H87-D89 PolarHBondContact O-N 3Å; D89-K91 PolarHBondContact O-N 3.02Å; D89-K91 IonicContact OD1-NZ 3.88Å; D89-K91 PolarHBondContact OD1-NZ 3.44Å; D89-K91 IonicContact OD2-NZ 2.73Å; D89-K91 PolarHBondContact OD2-NZ 3.11Å; D89-N94 PolarHBondContact O-ND2 3.01Å; D89-N94 PolarHBondContact OD2-ND2 2.73Å; D89-L110 HydrophobicContact CB-CD1 3.51Å
90I96.3Very high95.8Very high75 Ų7563 Ų6339%0.38533%0.33SS..  trans-76114.6174.6-63.8176.1000108L73 V77 H87L73-I90 HydrophobicContact CD1-CG2 4.1Å; L73-I90 HydrophobicContact CD2-CG2 4.36Å; V77-I90 HydrophobicContact CG2-CD1 3.57Å; H87-I90 HydrophobicContact CB-CD1 4.21Å; H87-I90 HydrophobicContact CB-CG1 3.89Å
91K94.8Very high95.7Very high70 Ų7064.7 Ų64.730%0.30434%0.339SS..  trans-154.8157.1177.662.4-175.9-174.7-138.40108.8D89 E93 N94 L95D89-K91 PolarHBondContact O-N 3.02Å; D89-K91 IonicContact OD1-NZ 3.88Å; D89-K91 PolarHBondContact OD1-NZ 3.44Å; D89-K91 IonicContact OD2-NZ 2.73Å; D89-K91 PolarHBondContact OD2-NZ 3.11Å; K91-E93 VanDerWaalsContact CB-OE2 3.29Å; K91-E93 WeakPolarHBondContact CB-OE2 3.21Å; K91-E93 WeakPolarHBondContact CD-OE2 3.46Å; K91-E93 HydrophobicContact CG-CB 4.34Å; K91-E93 WeakPolarHBondContact CG-OE2 3.44Å; K91-E93 PolarHBondContact O-N 3.35Å; K91-E93 VanDerWaalsContact O-N 3.08Å; K91-N94 HydrophobicContact CG-CB 4.24Å; K91-N94 PolarHBondContact O-N 2.87Å; K91-L95 WeakPolarHBondContact O-CG 3.32Å
92P93Very high95.7Very high43 Ų4362 Ų6228%0.27933%0.328SS..G310 helixtrans-54.4-29.5-174.8-27.836.3000115.4F52 I55 N94 L95F52-P92 HydrophobicContact CB-CB 3.78Å; F52-P92 HydrophobicContact CD2-CB 3.95Å; F52-P92 HydrophobicContact CG-CB 4.38Å; F52-P92 PolarHBondContact N-O 3.38Å; I55-P92 HydrophobicContact CD1-CB 3.99Å; I55-P92 HydrophobicContact CD1-CG 3.97Å; P92-N94 VanDerWaalsContact C-N 3.29Å; P92-N94 PolarHBondContact O-N 3Å; P92-L95 PolarHBondContact O-N 2.69Å
93E94.3Very high95.8Very high75 Ų7558.7 Ų58.735%0.3529%0.294SS..G310 helixtrans-68.1-27.9178.2-54.794.6135.900112.6F52 K91 L95F52-E93 HydrophobicContact CB-CG 4.4Å; F52-E93 HydrophobicContact CD2-CG 4.43Å; F52-E93 HydrophobicContact CG-CG 4.33Å; K91-E93 VanDerWaalsContact CB-OE2 3.29Å; K91-E93 WeakPolarHBondContact CB-OE2 3.21Å; K91-E93 WeakPolarHBondContact CD-OE2 3.46Å; K91-E93 HydrophobicContact CG-CB 4.34Å; K91-E93 WeakPolarHBondContact CG-OE2 3.44Å; K91-E93 PolarHBondContact O-N 3.35Å; K91-E93 VanDerWaalsContact O-N 3.08Å; E93-L95 VanDerWaalsContact C-N 3.34Å
94N96.4Very high95.9Very high11 Ų1156.2 Ų56.26%0.05928%0.28CS..G310 helixtrans-92.93.7178.3-71.2-6.4000112.4D89 K91 P92 S106 D107D89-N94 PolarHBondContact O-ND2 3.01Å; D89-N94 PolarHBondContact OD2-ND2 2.73Å; K91-N94 HydrophobicContact CG-CB 4.24Å; K91-N94 PolarHBondContact O-N 2.87Å; P92-N94 VanDerWaalsContact C-N 3.29Å; P92-N94 PolarHBondContact O-N 3Å; N94-S106 PolarHBondContact O-N 2.81Å; N94-S106 PolarHBondContact O-OG 3.37Å; N94-D107 HydrophobicContact CB-CB 4.45Å
95L97.9Very high96.1Very high9 Ų953 Ų535%0.04725%0.247CC..EExtended strand (participates in β ladder)trans-109.2112.1178-57.6176.5000108.4L51 L73 K91 P92 E93 L103 I105L51-L95 HydrophobicContact CB-CB 3.98Å; L51-L95 WeakPolarHBondContact CB-O 3.45Å; L51-L95 HydrophobicContact CD2-CB 4.17Å; L51-L95 HydrophobicContact CD2-CD1 3.95Å; L51-L95 PolarHBondContact N-O 2.99Å; L73-L95 HydrophobicContact CD1-CD1 4.26Å; L73-L95 HydrophobicContact CD1-CD2 3.74Å; L73-L95 HydrophobicContact CD2-CD1 4.22Å; K91-L95 WeakPolarHBondContact O-CG 3.32Å; P92-L95 PolarHBondContact O-N 2.69Å; E93-L95 VanDerWaalsContact C-N 3.34Å; L95-L103 HydrophobicContact CB-CD1 4.36Å; L95-L103 HydrophobicContact CB-CG 4.44Å; L95-L103 HydrophobicContact CD1-CD1 4.24Å; L95-L103 HydrophobicContact CD2-CD2 4.25Å; L95-I105 HydrophobicContact CD2-CB 4.42Å; L95-I105 HydrophobicContact CD2-CG1 3.89Å
96L98.2Very high96.2Very high39 Ų3952.6 Ų52.620%0.20425%0.246CC..EExtended strand (participates in β ladder)trans-102.6166.6-177.6-53.7-179.7000111.4V27 C46 G49 E50 L103 K104V27-L96 HydrophobicContact CG2-CD1 4.2Å; C46-L96 HydrophobicContact CB-CB 3.57Å; C46-L96 HydrophobicContact CB-CD1 4.04Å; C46-L96 HydrophobicContact CB-CG 4.43Å; G49-L96 CarbonylContact O-C 3.16Å; G49-L96 WeakPolarHBondContact O-CA 3.48Å; E50-L96 HydrophobicContact CG-CD2 3.92Å; L96-L103 CarbonylContact O-C 3.53Å; L96-L103 WeakPolarHBondContact O-CA 3.29Å; L96-K104 HydrophobicContact CB-CB 4.33Å; L96-K104 PolarHBondContact N-O 3.31Å; L96-K104 PolarHBondContact O-N 3.27Å
97L98.3Very high96Very high0 Ų052.4 Ų52.40%024%0.242CC..EExtended strand (participates in β ladder)trans-122.2129.4179.1-60.7174.2000111.4C46 S47 G48 G49 L51 R54 F69 N102 L103C46-L97 CarbonylContact C-O 3.46Å; C46-L97 WeakPolarHBondContact CA-O 3.13Å; C46-L97 VanDerWaalsContact CB-O 3.23Å; C46-L97 WeakPolarHBondContact CB-O 3.49Å; S47-L97 PolarHBondContact N-O 2.84Å; G48-L97 VanDerWaalsContact CA-O 3.29Å; G48-L97 WeakPolarHBondContact CA-O 3.39Å; G48-L97 PolarHBondContact N-O 3.05Å; G49-L97 PolarHBondContact O-N 3.42Å; L51-L97 HydrophobicContact CD1-CD1 4.37Å; L51-L97 HydrophobicContact CD1-CD2 4.36Å; R54-L97 HydrophobicContact CG-CD1 3.66Å; F69-L97 HydrophobicContact CD1-CD2 4.08Å; F69-L97 HydrophobicContact CE1-CD2 3.48Å; F69-L97 VanDerWaalsContact CE1-CD2 3.48Å; F69-L97 HydrophobicContact CZ-CD2 4.11Å; L97-N102 WeakPolarHBondContact CA-O 3.32Å; L97-L103 HydrophobicContact CD2-CB 4.48Å
98D97.6Very high95.6Very high13 Ų1352.5 Ų52.57%0.0724%0.242CC..  trans-75.4-178.3173.476.49.7000112.4R100 D101 N102 K104D98-R100 PolarHBondContact O-N 3.05Å; D98-R100 VanDerWaalsContact O-N 3.12Å; D98-R100 VanDerWaalsContact OD1-C 3.27Å; D98-R100 VanDerWaalsContact OD1-CA 3.32Å; D98-R100 WeakPolarHBondContact OD1-CA 3.39Å; D98-R100 WeakPolarHBondContact OD1-CB 3.37Å; D98-R100 PolarHBondContact OD1-N 2.84Å; D98-D101 PolarHBondContact O-N 3.12Å; D98-D101 PolarHBondContact OD1-N 2.84Å; D98-N102 PolarHBondContact N-O 3.37Å; D98-N102 PolarHBondContact OD1-N 3.46Å; D98-N102 PolarHBondContact OD1-ND2 3.06Å; D98-N102 WeakPolarHBondContact OD2-CB 3.23Å; D98-N102 PolarHBondContact OD2-ND2 3.15Å; D98-K104 HydrophobicContact CB-CG 4.46Å
99E96.6Very high94.4Very high126 Ų12644 Ų4459%0.58922%0.219SC*.THydrogen-bonded Turntrans-66.1-13-178.875.3-75.3175.700114.5S47S47-E99 WeakPolarHBondContact OG-CA 3.39Å; S47-E99 WeakPolarHBondContact OG-CB 3.32Å
100R96.6Very high92.4Very high190 Ų19049 Ų4972%0.71725%0.245SC*.THydrogen-bonded Turntrans-108.213178-55.7-178.4-174.7-161.7-3.4111.7D98 N102D98-R100 PolarHBondContact O-N 3.05Å; D98-R100 VanDerWaalsContact O-N 3.12Å; D98-R100 VanDerWaalsContact OD1-C 3.27Å; D98-R100 VanDerWaalsContact OD1-CA 3.32Å; D98-R100 WeakPolarHBondContact OD1-CA 3.39Å; D98-R100 WeakPolarHBondContact OD1-CB 3.37Å; D98-R100 PolarHBondContact OD1-N 2.84Å; R100-N102 VanDerWaalsContact C-N 3.27Å; R100-N102 PolarHBondContact O-N 3.42Å
101D96Very high92.2Very high36 Ų3647.7 Ų47.719%0.19324%0.238CC..  trans65.529.5178.4-155.453.9000112.5R54 R68 F69 D98R54-D101 IonicContact CZ-OD1 3.13Å; R54-D101 IonicContact NH1-OD1 2.72Å; R54-D101 PolarHBondContact NH1-OD1 3.4Å; R54-D101 IonicContact NH1-OD2 3.59Å; R54-D101 IonicContact NH2-OD1 2.76Å; R54-D101 PolarHBondContact NH2-OD1 2.9Å; R68-D101 IonicContact CZ-OD2 3.03Å; R68-D101 IonicContact NH1-OD2 3.71Å; R68-D101 VanDerWaalsContact NH2-CB 3.31Å; R68-D101 VanDerWaalsContact NH2-CG 3.3Å; R68-D101 PolarHBondContact NH2-O 2.83Å; R68-D101 IonicContact NH2-OD2 2.8Å; R68-D101 PolarHBondContact NH2-OD2 3.06Å; F69-D101 WeakPolarHBondContact CE1-O 3.33Å; D98-D101 PolarHBondContact O-N 3.12Å; D98-D101 PolarHBondContact OD1-N 2.84Å
102N97.9Very high92Very high47 Ų4746.5 Ų46.525%0.25123%0.234SC..  trans-89.3139.8170.1-53.2-62.9000111.2Q72 L97 D98 R100Q72-N102 PolarHBondContact NE2-OD1 2.9Å; L97-N102 WeakPolarHBondContact CA-O 3.32Å; D98-N102 PolarHBondContact N-O 3.37Å; D98-N102 PolarHBondContact OD1-N 3.46Å; D98-N102 PolarHBondContact OD1-ND2 3.06Å; D98-N102 WeakPolarHBondContact OD2-CB 3.23Å; D98-N102 PolarHBondContact OD2-ND2 3.15Å; R100-N102 VanDerWaalsContact C-N 3.27Å; R100-N102 PolarHBondContact O-N 3.42Å
103L98.5Very high92Very high0 Ų046.7 Ų46.70%023%0.232CC..EExtended strand (participates in β ladder)trans-69.9135.5178-178.6154.8000112N25 L51 F69 Q72 L73 L95 L96 L97 I105N25-L103 VanDerWaalsContact CA-O 3.24Å; N25-L103 WeakPolarHBondContact CA-O 3.42Å; N25-L103 HydrophobicContact CB-CD2 4.49Å; N25-L103 WeakPolarHBondContact CB-O 3.31Å; N25-L103 PolarHBondContact ND2-O 2.94Å; L51-L103 HydrophobicContact CD2-CD1 4.05Å; F69-L103 HydrophobicContact CB-CD1 4.15Å; F69-L103 HydrophobicContact CD1-CB 4.21Å; Q72-L103 HydrophobicContact CB-CB 3.93Å; L73-L103 HydrophobicContact CB-CD1 3.99Å; L73-L103 HydrophobicContact CB-CD2 4.28Å; L95-L103 HydrophobicContact CB-CD1 4.36Å; L95-L103 HydrophobicContact CB-CG 4.44Å; L95-L103 HydrophobicContact CD1-CD1 4.24Å; L95-L103 HydrophobicContact CD2-CD2 4.25Å; L96-L103 CarbonylContact O-C 3.53Å; L96-L103 WeakPolarHBondContact O-CA 3.29Å; L97-L103 HydrophobicContact CD2-CB 4.48Å; L103-I105 HydrophobicContact CD2-CG1 3.9Å
104K98.5Very high91.8Very high15 Ų1545.1 Ų45.17%0.06523%0.225CC..EExtended strand (participates in β ladder)trans-127.5115.7176.5-60-69.3-173.4157.90109.8E24 V27 E44 L96 D98E24-K104 WeakPolarHBondContact O-CD 3.4Å; E24-K104 VanDerWaalsContact O-CE 3.23Å; E24-K104 WeakPolarHBondContact O-CE 3.34Å; E24-K104 PolarHBondContact O-NZ 3.33Å; V27-K104 HydrophobicContact CG2-CB 3.78Å; E44-K104 VanDerWaalsContact CD-NZ 3.28Å; E44-K104 VanDerWaalsContact OE1-CE 3.31Å; E44-K104 WeakPolarHBondContact OE1-CE 3.35Å; E44-K104 IonicContact OE1-NZ 3.42Å; E44-K104 PolarHBondContact OE1-NZ 2.76Å; E44-K104 IonicContact OE2-NZ 3.9Å; E44-K104 PolarHBondContact OE2-NZ 2.72Å; L96-K104 HydrophobicContact CB-CB 4.33Å; L96-K104 PolarHBondContact N-O 3.31Å; L96-K104 PolarHBondContact O-N 3.27Å; D98-K104 HydrophobicContact CB-CG 4.46Å
105I98.3Very high91.6Very high0 Ų047.2 Ų47.20%024%0.235CC..EExtended strand (participates in β ladder)trans-72.3130.9172.9-58.5168.7000109.2N25 V26 V27 L73 V77 L80 H87 L95 L103 F108N25-I105 WeakPolarHBondContact O-CG1 3.48Å; N25-I105 PolarHBondContact O-N 3.16Å; V26-I105 HydrophobicContact CG2-CB 4.44Å; V27-I105 WeakPolarHBondContact CG2-O 3.41Å; V27-I105 PolarHBondContact N-O 2.93Å; L73-I105 HydrophobicContact CD1-CD1 3.98Å; L73-I105 HydrophobicContact CD1-CG1 4.07Å; V77-I105 HydrophobicContact CG2-CD1 4.21Å; L80-I105 HydrophobicContact CD1-CD1 4.27Å; L80-I105 HydrophobicContact CD1-CG2 4.39Å; H87-I105 WeakPolarHBondContact CD2-CG2 3.31Å; H87-I105 WeakPolarHBondContact NE2-CG2 3.14Å; L95-I105 HydrophobicContact CD2-CB 4.42Å; L95-I105 HydrophobicContact CD2-CG1 3.89Å; L103-I105 HydrophobicContact CD2-CG1 3.9Å; I105-F108 HydrophobicContact CG2-CZ 4.04Å
106S95.6Very high91.1Very high15 Ų1549.7 Ų49.711%0.10525%0.248CC..  trans-135.2173-174.476.70000111.8H87 N94H87-S106 PolarHBondContact CE1-O 2.78Å; H87-S106 PolarHBondContact NE2-O 3.45Å; N94-S106 PolarHBondContact O-N 2.81Å; N94-S106 PolarHBondContact O-OG 3.37Å
107D90.1Very high90.6Very high80 Ų8050.5 Ų50.543%0.42825%0.251SS..  trans60.578.6177.2-164.53.4000115.5H87 N94 G109H87-D107 PolarHBondContact CE1-O 3.25Å; H87-D107 PolarHBondContact NE2-O 3.44Å; N94-D107 HydrophobicContact CB-CB 4.45Å; D107-G109 VanDerWaalsContact C-N 3.29Å; D107-G109 PolarHBondContact O-N 3.25Å; D107-G109 PolarHBondContact OD1-N 2.89Å
108F84.6Confident90Very high11 Ų1154.4 Ų54.45%0.04827%0.27CS..  trans-92.520.7174.3-61.7-90000112.5I17 L21 V26 L80 H87 I105 L110I17-F108 HydrophobicContact CG2-CB 4.02Å; I17-F108 HydrophobicContact CG2-CD1 4.02Å; I17-F108 HydrophobicContact CG2-CG 4.08Å; L21-F108 HydrophobicContact CD1-CD1 4.07Å; L21-F108 HydrophobicContact CD1-CD2 3.88Å; L21-F108 HydrophobicContact CD1-CE1 3.67Å; L21-F108 HydrophobicContact CD1-CE2 3.47Å; L21-F108 VanDerWaalsContact CD1-CE2 3.47Å; L21-F108 HydrophobicContact CD1-CG 4.17Å; L21-F108 HydrophobicContact CD1-CZ 3.37Å; V26-F108 HydrophobicContact CG1-CE2 3.95Å; V26-F108 HydrophobicContact CG1-CZ 3.76Å; L80-F108 HydrophobicContact CD1-CE1 3.82Å; L80-F108 HydrophobicContact CD1-CZ 4.23Å; L80-F108 HydrophobicContact CD2-CE1 3.68Å; L80-F108 HydrophobicContact CD2-CZ 4.06Å; L80-F108 HydrophobicContact CG-CE1 4.42Å; H87-F108 AromaticContact CD2-CD1 3.93Å; H87-F108 AromaticContact CD2-CE1 3.57Å; I105-F108 HydrophobicContact CG2-CZ 4.04Å; F108-L110 PolarHBondContact O-N 3.38Å
109G68.1Low89.4Confident27 Ų2757.8 Ų57.828%0.27829%0.287SS..  trans-81.92.3-166.200000117D107D107-G109 VanDerWaalsContact C-N 3.29Å; D107-G109 PolarHBondContact O-N 3.25Å; D107-G109 PolarHBondContact OD1-N 2.89Å
110L52.4Low88.8Confident147 Ų14751.6 Ų51.677%0.7726%0.26SS*.  trans-87.20175-95.9158.7000113.5D89 F108D89-L110 HydrophobicContact CB-CD1 3.51Å; F108-L110 PolarHBondContact O-N 3.38Å

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