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Phosphomevalonate kinase

Catalyzes the reversible ATP-dependent phosphorylation of mevalonate 5-phosphate to produce mevalonate diphosphate and ADP, a key step in the mevalonic acid mediated biosynthesis of isopentenyl diphosphate and other polyisoprenoid metabolites.

AlphaFold DB , UniProt , Accession A0A060WK05, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene pmvk, Length 194 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
1M40.5Very low81.2Confident233 Ų23361 Ų61100%1.14834%0.338SS*.  0125.40-66.4177.5-171.900105.9T3M1-T3 PolarHBondContact O-N 3.4Å
2A46.5Very low82.6Confident95 Ų9555.9 Ų55.979%0.78531%0.31SS*.PPolyproline II helixtrans-65.1128.7179.600000108.4V4A2-V4 PolarHBondContact O-N 3.35Å
3T58.2Low83.8Confident70 Ų7051.7 Ų51.743%0.42929%0.287SS..PPolyproline II helixtrans-61.4130.2169.945.80000108.3M1 E5M1-T3 PolarHBondContact O-N 3.4Å; T3-E5 PolarHBondContact O-N 3.46Å
4V75Confident84.7Confident66 Ų6648.9 Ų48.940%0.428%0.275SS..PPolyproline II helixtrans-59.3129.1169.5176.90000107.7A2 Q98A2-V4 PolarHBondContact O-N 3.35Å; V4-Q98 WeakPolarHBondContact CB-O 3.35Å
5E89.1Confident85.3Confident137 Ų13748.5 Ų48.564%0.6427%0.27SS*.PPolyproline II helixtrans-66.8126.1175.6-169.6176.5172.100108.8T3 Q123T3-E5 PolarHBondContact O-N 3.46Å; E5-Q123 PolarHBondContact OE1-NE2 3.4Å
6P95.4Very high85.8Confident4 Ų449.7 Ų49.73%0.02627%0.269CS..PPolyproline II helixtrans-66.3148.7-179.927.4-33.1000110.1I9 W102 Y120 Q123P6-I9 HydrophobicContact CB-CD1 4.32Å; P6-I9 HydrophobicContact CB-CG1 3.83Å; P6-I9 HydrophobicContact CG-CD1 3.67Å; P6-I9 HydrophobicContact CG-CG1 3.74Å; P6-W102 HydrophobicContact CB-CD2 3.7Å; P6-W102 HydrophobicContact CB-CE3 4.01Å; P6-W102 HydrophobicContact CB-CG 4.13Å; P6-W102 HydrophobicContact CB-CH2 4.25Å; P6-W102 HydrophobicContact CB-CZ2 3.94Å; P6-W102 HydrophobicContact CB-CZ3 4.28Å; P6-W102 HydrophobicContact CG-CD2 4.02Å; P6-W102 HydrophobicContact CG-CE3 3.83Å; P6-W102 HydrophobicContact CG-CH2 3.68Å; P6-W102 HydrophobicContact CG-CZ2 3.86Å; P6-W102 HydrophobicContact CG-CZ3 3.66Å; P6-Y120 HydrophobicContact CG-CD1 3.92Å; P6-Y120 HydrophobicContact CG-CE1 3.91Å; P6-Q123 VanDerWaalsContact O-CG 3.31Å; P6-Q123 WeakPolarHBondContact O-CG 3.44Å
7K96.2Very high86.3Confident59 Ų5952.3 Ų52.326%0.25728%0.277SS..SBendtrans-91-27.4172.1-62.8-177.9175.5170.20111.3P100 K190 E193 D194K7-P100 HydrophobicContact CB-CB 4.36Å; K7-P100 HydrophobicContact CD-CB 4.03Å; K7-P100 HydrophobicContact CG-CB 4.12Å; K7-P100 PolarHBondContact N-O 2.58Å; K7-K190 HydrophobicContact CB-CB 4.35Å; K7-K190 WeakPolarHBondContact CD-O 3.37Å; K7-E193 PolarHBondContact NZ-O 2.81Å; K7-D194 PolarHBondContact NZ-OXT 2.58Å
8L97.4Very high86.9Confident5 Ų549.6 Ų49.63%0.02626%0.263CS..EExtended strand (participates in β ladder)trans-150.9134.6176.9-178.966.4000110.1L10 P100 I101 W102 R125 I186 A187 K190L8-L10 HydrophobicContact CD1-CD2 4.27Å; L8-L10 HydrophobicContact CD2-CD1 4.45Å; L8-L10 HydrophobicContact CD2-CD2 3.99Å; L8-L10 HydrophobicContact CD2-CG 4.15Å; L8-L10 HydrophobicContact CG-CD2 4.08Å; L8-L10 HydrophobicContact CG-CG 4.17Å; L8-P100 PolarHBondContact N-O 3.22Å; L8-I101 HydrophobicContact CB-CD1 3.7Å; L8-I101 HydrophobicContact CB-CG2 4.48Å; L8-I101 HydrophobicContact CD2-CD1 4.38Å; L8-I101 HydrophobicContact CD2-CG2 4.41Å; L8-I101 WeakPolarHBondContact O-CA 3.24Å; L8-W102 PolarHBondContact O-N 2.89Å; L8-R125 HydrophobicContact CD1-CG 3.93Å; L8-I186 HydrophobicContact CD2-CG2 4.25Å; L8-A187 HydrophobicContact CD2-CB 3.93Å; L8-K190 HydrophobicContact CB-CB 4.23Å; L8-K190 HydrophobicContact CB-CG 4.31Å
9I98.1Very high87.4Confident0 Ų048 Ų480%026%0.26CS..EExtended strand (participates in β ladder)trans-120.3116.2172.5-50.8176.7000108.1P6 L11 W102 V104 F116 Y120 Q123 R125P6-I9 HydrophobicContact CB-CD1 4.32Å; P6-I9 HydrophobicContact CB-CG1 3.83Å; P6-I9 HydrophobicContact CG-CD1 3.67Å; P6-I9 HydrophobicContact CG-CG1 3.74Å; I9-L11 HydrophobicContact CG2-CD2 3.64Å; I9-L11 HydrophobicContact CG2-CG 4.33Å; I9-W102 CarbonylContact C-O 3.34Å; I9-W102 WeakPolarHBondContact CA-O 3.48Å; I9-W102 HydrophobicContact CD1-CE3 3.78Å; I9-W102 HydrophobicContact CD1-CZ3 4.1Å; I9-W102 HydrophobicContact CG1-CB 4.35Å; I9-W102 HydrophobicContact CG1-CD2 4.43Å; I9-W102 HydrophobicContact CG1-CE3 3.94Å; I9-W102 HydrophobicContact CG2-CB 4.21Å; I9-V104 HydrophobicContact CG2-CG2 3.87Å; I9-F116 HydrophobicContact CD1-CD1 4.11Å; I9-F116 HydrophobicContact CG2-CD1 4.16Å; I9-F116 HydrophobicContact CG2-CE1 4.28Å; I9-Y120 HydrophobicContact CD1-CD1 4Å; I9-Y120 HydrophobicContact CD1-CD2 3.56Å; I9-Y120 HydrophobicContact CD1-CE2 4.23Å; I9-Y120 HydrophobicContact CD1-CG 3.42Å; I9-Y120 VanDerWaalsContact CD1-CG 3.42Å; I9-Q123 HydrophobicContact CD1-CB 4.47Å; I9-Q123 HydrophobicContact CG1-CB 4.18Å; I9-Q123 PolarHBondContact N-O 3.41Å; I9-R125 PolarHBondContact O-N 3.26Å
10L98.2Very high87.8Confident1 Ų146.4 Ų46.41%0.00525%0.25CS..EExtended strand (participates in β ladder)trans-96.6110.1176-60.2172.2000109.3L8 F12 W102 I103 V104 R125 V127 W164 L183L8-L10 HydrophobicContact CD1-CD2 4.27Å; L8-L10 HydrophobicContact CD2-CD1 4.45Å; L8-L10 HydrophobicContact CD2-CD2 3.99Å; L8-L10 HydrophobicContact CD2-CG 4.15Å; L8-L10 HydrophobicContact CG-CD2 4.08Å; L8-L10 HydrophobicContact CG-CG 4.17Å; L10-F12 HydrophobicContact CB-CD2 3.93Å; L10-F12 HydrophobicContact CB-CE2 3.58Å; L10-F12 HydrophobicContact CD1-CE2 4.12Å; L10-F12 HydrophobicContact CG-CE2 4.45Å; L10-F12 PolarHBondContact O-N 2.71Å; L10-W102 PolarHBondContact N-O 3.37Å; L10-I103 HydrophobicContact CD1-CG1 4.28Å; L10-V104 PolarHBondContact O-N 3.49Å; L10-R125 HydrophobicContact CD2-CB 4.33Å; L10-V127 HydrophobicContact CB-CG2 4.43Å; L10-V127 HydrophobicContact CD2-CG2 4.11Å; L10-W164 HydrophobicContact CD2-CZ3 4.47Å; L10-L183 HydrophobicContact CD1-CD1 4.19Å; L10-L183 HydrophobicContact CD1-CD2 3.69Å; L10-L183 HydrophobicContact CD1-CG 4.01Å; L10-L183 HydrophobicContact CD2-CD1 4.29Å; L10-L183 HydrophobicContact CD2-CG 4.3Å
11L98.3Very high88.1Confident1 Ų148.3 Ų48.31%0.00526%0.26CS..EExtended strand (participates in β ladder)trans-92.394.9-178.7-55.6177.3000109.2I9 V104 T107 L113 F116 R125 V127I9-L11 HydrophobicContact CG2-CD2 3.64Å; I9-L11 HydrophobicContact CG2-CG 4.33Å; L11-V104 HydrophobicContact CD2-CB 3.88Å; L11-V104 HydrophobicContact CD2-CG2 3.77Å; L11-T107 HydrophobicContact CB-CG2 4.18Å; L11-T107 HydrophobicContact CD2-CG2 4.31Å; L11-L113 HydrophobicContact CB-CD2 3.82Å; L11-L113 HydrophobicContact CD1-CD2 3.8Å; L11-L113 HydrophobicContact CG-CD2 4.39Å; L11-F116 HydrophobicContact CD1-CB 3.66Å; L11-F116 HydrophobicContact CD1-CD2 4.41Å; L11-F116 HydrophobicContact CD1-CG 4.2Å; L11-F116 HydrophobicContact CD2-CB 3.97Å; L11-F116 HydrophobicContact CD2-CD1 4Å; L11-F116 HydrophobicContact CD2-CD2 3.54Å; L11-F116 HydrophobicContact CD2-CE1 4.39Å; L11-F116 HydrophobicContact CD2-CE2 4Å; L11-F116 HydrophobicContact CD2-CG 3.56Å; L11-F116 HydrophobicContact CD2-CZ 4.41Å; L11-F116 HydrophobicContact CG-CB 4.44Å; L11-R125 PolarHBondContact N-O 2.96Å; L11-V127 PolarHBondContact O-N 2.79Å
12F98.4Very high90.8Very high0 Ų043.3 Ų43.30%023%0.23CC..EExtended strand (participates in β ladder)trans-87.5129.9-176.5-84.4-97.5000112.4L10 V23 T24 I27 I103 V104 S105 T107 V127 V129 I166 L183L10-F12 HydrophobicContact CB-CD2 3.93Å; L10-F12 HydrophobicContact CB-CE2 3.58Å; L10-F12 HydrophobicContact CD1-CE2 4.12Å; L10-F12 HydrophobicContact CG-CE2 4.45Å; L10-F12 PolarHBondContact O-N 2.71Å; F12-V23 HydrophobicContact CE1-CG1 4.01Å; F12-T24 HydrophobicContact CB-CG2 4.02Å; F12-T24 HydrophobicContact CD1-CG2 3.67Å; F12-T24 HydrophobicContact CD2-CG2 3.87Å; F12-T24 HydrophobicContact CE1-CG2 4.07Å; F12-T24 HydrophobicContact CE2-CG2 4.22Å; F12-T24 HydrophobicContact CG-CG2 3.58Å; F12-T24 HydrophobicContact CZ-CG2 4.34Å; F12-I27 HydrophobicContact CE1-CD1 4.04Å; F12-I27 HydrophobicContact CE2-CD1 4.21Å; F12-I27 HydrophobicContact CZ-CD1 3.37Å; F12-I103 HydrophobicContact CD2-CG2 3.75Å; F12-I103 HydrophobicContact CE2-CG2 4.02Å; F12-V104 WeakPolarHBondContact CB-O 3.42Å; F12-V104 PolarHBondContact N-O 3.45Å; F12-S105 CarbonylContact O-C 3.56Å; F12-T107 PolarHBondContact O-N 3.42Å; F12-T107 PolarHBondContact O-OG1 2.98Å; F12-V127 WeakPolarHBondContact CA-O 3.15Å; F12-V127 HydrophobicContact CD1-CB 3.94Å; F12-V127 HydrophobicContact CD1-CG1 3.87Å; F12-V127 HydrophobicContact CD2-CB 4.27Å; F12-V127 HydrophobicContact CD2-CG2 4.5Å; F12-V127 HydrophobicContact CE1-CB 3.81Å; F12-V127 HydrophobicContact CE1-CG1 3.37Å; F12-V127 HydrophobicContact CE1-CG2 4.49Å; F12-V127 HydrophobicContact CE2-CB 4.17Å; F12-V127 HydrophobicContact CE2-CG1 4.44Å; F12-V127 HydrophobicContact CE2-CG2 4.12Å; F12-V127 HydrophobicContact CG-CB 4.16Å; F12-V127 HydrophobicContact CZ-CB 3.91Å; F12-V127 HydrophobicContact CZ-CG1 3.68Å; F12-V127 HydrophobicContact CZ-CG2 4.08Å; F12-V129 HydrophobicContact CD1-CG2 3.79Å; F12-V129 HydrophobicContact CE1-CG2 3.99Å; F12-I166 HydrophobicContact CE1-CD1 4.08Å; F12-L183 HydrophobicContact CE2-CD1 4.42Å; F12-L183 HydrophobicContact CZ-CD1 3.79Å
13S97.8Very high93.2Very high1 Ų138.8 Ų38.81%0.00719%0.192CC..EExtended strand (participates in β ladder)trans-129.4159.5167.374.70000111T107 V127 R128 V129 L156 F162S13-T107 WeakPolarHBondContact CB-O 3.27Å; S13-V127 PolarHBondContact N-O 3.26Å; S13-R128 WeakPolarHBondContact OG-CD 3.31Å; S13-R128 PolarHBondContact OG-NH1 3.31Å; S13-R128 VanDerWaalsContact OG-NH1 3.13Å; S13-V129 PolarHBondContact O-N 3.47Å; S13-L156 VanDerWaalsContact CB-CD1 3.42Å; S13-F162 WeakPolarHBondContact OG-CE1 3.16Å
14G96.3Very high95Very high12 Ų1235.5 Ų35.512%0.12417%0.172CC..  trans169.1141.8179.400000111.2V129G14-V129 WeakPolarHBondContact CA-O 3.38Å
15K94.3Very high96.1Very high44 Ų4435.9 Ų35.919%0.19117%0.172CC..  trans-67.3160.4-177.6-65.3-175178.1-70.60112.1K17 S18 E153 C154 D157K15-K17 PolarHBondContact O-N 3.06Å; K15-S18 WeakPolarHBondContact O-CB 3.41Å; K15-S18 PolarHBondContact O-N 2.98Å; K15-S18 VanDerWaalsContact O-N 3.07Å; K15-S18 PolarHBondContact O-OG 3.38Å; K15-E153 WeakPolarHBondContact CA-OE2 3.25Å; K15-E153 PolarHBondContact NZ-O 2.78Å; K15-C154 PolarHBondContact NZ-SG 3.2Å; K15-D157 VanDerWaalsContact CE-OD1 3.26Å; K15-D157 WeakPolarHBondContact CE-OD1 3.49Å; K15-D157 WeakPolarHBondContact CE-OD2 3.19Å; K15-D157 VanDerWaalsContact NZ-CG 3.27Å; K15-D157 IonicContact NZ-OD1 2.89Å; K15-D157 PolarHBondContact NZ-OD1 2.74Å; K15-D157 IonicContact NZ-OD2 2.77Å; K15-D157 PolarHBondContact NZ-OD2 3.26Å
16R93.3Very high96.4Very high67 Ų6729.9 Ų29.925%0.25314%0.144SC..THydrogen-bonded Turntrans-50.3136175.3-159.3176.372.4-128.62.9110.8S18 R136 E142 D148 E153R16-S18 PolarHBondContact O-N 3.07Å; R16-R136 VanDerWaalsContact O-CZ 3.3Å; R16-R136 PolarHBondContact O-NE 3.28Å; R16-R136 PolarHBondContact O-NH2 2.98Å; R16-E142 PolarHBondContact NH2-O 3.12Å; R16-E142 VanDerWaalsContact NH2-O 3.08Å; R16-D148 IonicContact CZ-OD1 3.89Å; R16-D148 IonicContact CZ-OD2 3.33Å; R16-D148 VanDerWaalsContact NH1-CG 3.31Å; R16-D148 IonicContact NH1-OD1 3.67Å; R16-D148 PolarHBondContact NH1-OD1 2.97Å; R16-D148 IonicContact NH1-OD2 3.18Å; R16-D148 PolarHBondContact NH1-OD2 3.46Å; R16-D148 IonicContact NH2-OD1 3.98Å; R16-D148 PolarHBondContact NH2-OD1 2.91Å; R16-D148 IonicContact NH2-OD2 3.41Å; R16-D148 PolarHBondContact NH2-OD2 3.19Å; R16-E153 PolarHBondContact N-OE2 3.18Å
17K94.5Very high96.4Very high94 Ų9429.7 Ų29.741%0.40914%0.143SC..THydrogen-bonded Turntrans65.99.1-178.5-53.3-67.4-168.7150.50116K15 G19 R136 R139 W141K15-K17 PolarHBondContact O-N 3.06Å; K17-G19 PolarHBondContact O-N 2.75Å; K17-R136 HydrophobicContact CB-CB 4.32Å; K17-R136 HydrophobicContact CB-CG 4.41Å; K17-R139 HydrophobicContact CB-CB 4.32Å; K17-R139 HydrophobicContact CD-CB 4.39Å; K17-R139 WeakPolarHBondContact CD-O 3.49Å; K17-R139 WeakPolarHBondContact CE-O 3.36Å; K17-R139 PolarHBondContact NZ-O 2.63Å; K17-R139 VanDerWaalsContact O-CD 3.25Å; K17-R139 WeakPolarHBondContact O-CD 3.33Å; K17-R139 PolarHBondContact O-NH1 3.48Å; K17-W141 HydrophobicContact CB-CB 3.95Å; K17-W141 HydrophobicContact CB-CG 4.49Å; K17-W141 HydrophobicContact CG-CB 3.81Å; K17-W141 HydrophobicContact CG-CG 4.4Å
18S96.7Very high96.5Very high3 Ų329.4 Ų29.42%0.02114%0.142CC..SBendtrans-67-18167.959.40000113.6K15 R16 K20 R139 N168K15-S18 WeakPolarHBondContact O-CB 3.41Å; K15-S18 PolarHBondContact O-N 2.98Å; K15-S18 VanDerWaalsContact O-N 3.07Å; K15-S18 PolarHBondContact O-OG 3.38Å; R16-S18 PolarHBondContact O-N 3.07Å; S18-K20 PolarHBondContact OG-N 3.33Å; S18-R139 PolarHBondContact O-NH1 3.14Å; S18-N168 WeakPolarHBondContact O-CB 3.29Å; S18-N168 PolarHBondContact O-ND2 3.4Å
19G95.9Very high96.4Very high20 Ų2036.2 Ų36.221%0.20617%0.174CC..  trans82.119.7-175.700000113.7K17 D21 Y22 V23 N168K17-G19 PolarHBondContact O-N 2.75Å; G19-D21 VanDerWaalsContact C-N 3.3Å; G19-D21 PolarHBondContact O-N 2.93Å; G19-Y22 WeakPolarHBondContact O-CB 3.45Å; G19-Y22 PolarHBondContact O-N 3.44Å; G19-Y22 VanDerWaalsContact O-N 3.13Å; G19-V23 WeakPolarHBondContact O-CG2 3.27Å; G19-V23 PolarHBondContact O-N 2.76Å; G19-N168 WeakPolarHBondContact CA-ND2 3.4Å
20K96.2Very high96.3Very high16 Ų1641.6 Ų41.67%0.0719%0.194CC..Hα-helixtrans-45.1-50.3172.6-178.5-175.364.357.80113.6S18 Y22 V23 T24 S105 V129S18-K20 PolarHBondContact OG-N 3.33Å; K20-Y22 VanDerWaalsContact C-N 3.34Å; K20-Y22 PolarHBondContact O-N 3.3Å; K20-V23 PolarHBondContact O-N 2.99Å; K20-V23 VanDerWaalsContact O-N 3.17Å; K20-T24 PolarHBondContact O-N 3.44Å; K20-T24 PolarHBondContact O-OG1 2.91Å; K20-S105 WeakPolarHBondContact CD-O 3.47Å; K20-S105 VanDerWaalsContact CE-O 3.24Å; K20-S105 WeakPolarHBondContact CE-O 3.28Å; K20-S105 PolarHBondContact NZ-O 2.91Å; K20-V129 HydrophobicContact CB-CB 4.18Å; K20-V129 HydrophobicContact CB-CG1 4.49Å; K20-V129 HydrophobicContact CB-CG2 4.38Å; K20-V129 HydrophobicContact CG-CG2 4.33Å
21D95.2Very high96.2Very high86 Ų8642.5 Ų42.546%0.4620%0.199SC..Hα-helixtrans-62.8-42.8-177.6-62.6-20.5000111.2G19 V23 T24 D25G19-D21 VanDerWaalsContact C-N 3.3Å; G19-D21 PolarHBondContact O-N 2.93Å; D21-V23 VanDerWaalsContact C-N 3.34Å; D21-V23 PolarHBondContact O-N 3.26Å; D21-T24 WeakPolarHBondContact CA-OG1 3.47Å; D21-T24 PolarHBondContact O-N 3.05Å; D21-T24 PolarHBondContact O-OG1 3.31Å; D21-D25 WeakPolarHBondContact O-CB 3.48Å; D21-D25 PolarHBondContact O-N 2.88Å
22Y95.8Very high96.1Very high129 Ų12943.3 Ų43.351%0.50621%0.207SC..Hα-helixtrans-58.4-44.8173.7173.4-101.2000112.1G19 K20 D25 L26 L175G19-Y22 WeakPolarHBondContact O-CB 3.45Å; G19-Y22 PolarHBondContact O-N 3.44Å; G19-Y22 VanDerWaalsContact O-N 3.13Å; K20-Y22 VanDerWaalsContact C-N 3.34Å; K20-Y22 PolarHBondContact O-N 3.3Å; Y22-D25 PolarHBondContact O-N 3.23Å; Y22-L26 HydrophobicContact CE1-CD2 4.32Å; Y22-L26 VanDerWaalsContact O-CB 3.28Å; Y22-L26 WeakPolarHBondContact O-CB 3.39Å; Y22-L26 PolarHBondContact O-N 2.77Å; Y22-L175 HydrophobicContact CD1-CD2 4.12Å; Y22-L175 HydrophobicContact CE1-CD2 3.6Å
23V96.6Very high95.9Very high0 Ų047 Ų470%023%0.232CC..Hα-helixtrans-63.5-45.8177.9172.70000111.4F12 G19 K20 D21 D25 L26 I27 V129 I166 L175 L179F12-V23 HydrophobicContact CE1-CG1 4.01Å; G19-V23 WeakPolarHBondContact O-CG2 3.27Å; G19-V23 PolarHBondContact O-N 2.76Å; K20-V23 PolarHBondContact O-N 2.99Å; K20-V23 VanDerWaalsContact O-N 3.17Å; D21-V23 VanDerWaalsContact C-N 3.34Å; D21-V23 PolarHBondContact O-N 3.26Å; V23-D25 VanDerWaalsContact C-N 3.35Å; V23-D25 PolarHBondContact O-N 2.84Å; V23-L26 PolarHBondContact O-N 3.49Å; V23-I27 HydrophobicContact CG1-CD1 3.84Å; V23-I27 WeakPolarHBondContact O-CD1 3.36Å; V23-I27 VanDerWaalsContact O-CG1 3.28Å; V23-I27 WeakPolarHBondContact O-CG1 3.47Å; V23-I27 PolarHBondContact O-N 2.98Å; V23-V129 HydrophobicContact CB-CG2 4.26Å; V23-V129 HydrophobicContact CG1-CG2 4.16Å; V23-V129 HydrophobicContact CG2-CG1 4.07Å; V23-V129 HydrophobicContact CG2-CG2 4.47Å; V23-I166 HydrophobicContact CG1-CD1 3.81Å; V23-I166 HydrophobicContact CG1-CG2 4.46Å; V23-I166 HydrophobicContact CG2-CG2 4.47Å; V23-L175 HydrophobicContact CG2-CD1 4.13Å; V23-L175 HydrophobicContact CG2-CD2 4.3Å; V23-L179 HydrophobicContact CG1-CD2 4.16Å
24T97.4Very high95.8Very high1 Ų154 Ų541%0.00627%0.269CS..Hα-helixtrans-65.4-39.2179.251.60000112.3F12 K20 D21 I27 H28 I103F12-T24 HydrophobicContact CB-CG2 4.02Å; F12-T24 HydrophobicContact CD1-CG2 3.67Å; F12-T24 HydrophobicContact CD2-CG2 3.87Å; F12-T24 HydrophobicContact CE1-CG2 4.07Å; F12-T24 HydrophobicContact CE2-CG2 4.22Å; F12-T24 HydrophobicContact CG-CG2 3.58Å; F12-T24 HydrophobicContact CZ-CG2 4.34Å; K20-T24 PolarHBondContact O-N 3.44Å; K20-T24 PolarHBondContact O-OG1 2.91Å; D21-T24 WeakPolarHBondContact CA-OG1 3.47Å; D21-T24 PolarHBondContact O-N 3.05Å; D21-T24 PolarHBondContact O-OG1 3.31Å; T24-I27 PolarHBondContact O-N 3.19Å; T24-H28 WeakPolarHBondContact O-CB 3.33Å; T24-H28 PolarHBondContact O-N 3.39Å; T24-I103 HydrophobicContact CG2-CG2 3.64Å
25D96.9Very high95.7Very high73 Ų7355.4 Ų55.439%0.3928%0.275SS..Hα-helixtrans-67.1-40.6177.7-69.3-15.4000110.9D21 Y22 V23 H28 Q29 I38D21-D25 WeakPolarHBondContact O-CB 3.48Å; D21-D25 PolarHBondContact O-N 2.88Å; Y22-D25 PolarHBondContact O-N 3.23Å; V23-D25 VanDerWaalsContact C-N 3.35Å; V23-D25 PolarHBondContact O-N 2.84Å; D25-H28 PolarHBondContact O-N 3.41Å; D25-Q29 WeakPolarHBondContact O-CB 3.31Å; D25-Q29 PolarHBondContact O-N 3.17Å; D25-I38 VanDerWaalsContact OD1-CD1 3.29Å; D25-I38 WeakPolarHBondContact OD1-CD1 3.33Å
26L95.8Very high95.8Very high12 Ų1253.3 Ų53.36%0.06327%0.266CS..Hα-helixtrans-62.3-46.2175.4-178.359000111.4Y22 V23 H28 Q29 R30 L175 L179Y22-L26 HydrophobicContact CE1-CD2 4.32Å; Y22-L26 VanDerWaalsContact O-CB 3.28Å; Y22-L26 WeakPolarHBondContact O-CB 3.39Å; Y22-L26 PolarHBondContact O-N 2.77Å; V23-L26 PolarHBondContact O-N 3.49Å; L26-H28 PolarHBondContact O-N 3.43Å; L26-Q29 PolarHBondContact O-N 2.85Å; L26-R30 HydrophobicContact CD1-CG 4.46Å; L26-R30 VanDerWaalsContact O-CG 3.22Å; L26-R30 WeakPolarHBondContact O-CG 3.47Å; L26-R30 PolarHBondContact O-N 2.86Å; L26-L175 HydrophobicContact CD2-CD2 4.33Å; L26-L179 HydrophobicContact CD2-CD1 3.55Å; L26-L179 HydrophobicContact CG-CD1 4.04Å
27I96.2Very high96Very high0 Ų050.7 Ų50.70%026%0.258CS..Hα-helixtrans-60.7-47176.6-67.2162.4000110.5F12 V23 T24 Q29 R30 L31 I103 L179 L183 L184F12-I27 HydrophobicContact CE1-CD1 4.04Å; F12-I27 HydrophobicContact CE2-CD1 4.21Å; F12-I27 HydrophobicContact CZ-CD1 3.37Å; V23-I27 HydrophobicContact CG1-CD1 3.84Å; V23-I27 WeakPolarHBondContact O-CD1 3.36Å; V23-I27 VanDerWaalsContact O-CG1 3.28Å; V23-I27 WeakPolarHBondContact O-CG1 3.47Å; V23-I27 PolarHBondContact O-N 2.98Å; T24-I27 PolarHBondContact O-N 3.19Å; I27-Q29 VanDerWaalsContact C-N 3.33Å; I27-Q29 PolarHBondContact O-N 3.11Å; I27-R30 PolarHBondContact O-N 2.83Å; I27-R30 VanDerWaalsContact O-N 3.11Å; I27-L31 HydrophobicContact CG2-CD1 3.85Å; I27-L31 HydrophobicContact CG2-CG 4.41Å; I27-L31 WeakPolarHBondContact O-CG 3.26Å; I27-L31 PolarHBondContact O-N 3.34Å; I27-I103 HydrophobicContact CB-CD1 4.07Å; I27-I103 HydrophobicContact CG2-CD1 3.64Å; I27-L179 HydrophobicContact CD1-CD2 3.84Å; I27-L179 HydrophobicContact CG1-CD1 4.29Å; I27-L179 HydrophobicContact CG1-CD2 3.86Å; I27-L183 HydrophobicContact CD1-CD1 4.23Å; I27-L183 HydrophobicContact CD1-CD2 3.68Å; I27-L183 HydrophobicContact CG1-CD2 4.06Å; I27-L183 HydrophobicContact CG2-CD2 3.83Å; I27-L184 HydrophobicContact CB-CD2 4.37Å; I27-L184 HydrophobicContact CG1-CD2 4.36Å; I27-L184 HydrophobicContact CG2-CD2 3.88Å
28H97.2Very high96.2Very high52 Ų5248.2 Ų48.224%0.24125%0.249CC..Hα-helixtrans-59.4-43.5177.3176.6-100.7000111.8T24 D25 L26 R30 L31 G32 C36 I38 I103T24-H28 WeakPolarHBondContact O-CB 3.33Å; T24-H28 PolarHBondContact O-N 3.39Å; D25-H28 PolarHBondContact O-N 3.41Å; L26-H28 PolarHBondContact O-N 3.43Å; H28-R30 VanDerWaalsContact C-N 3.27Å; H28-R30 PolarHBondContact O-N 2.76Å; H28-L31 PolarHBondContact O-N 3.06Å; H28-G32 PolarHBondContact O-N 3.33Å; H28-C36 PolarHBondContact CD2-O 3.21Å; H28-C36 PolarHBondContact NE2-O 3.36Å; H28-C36 VanDerWaalsContact NE2-O 3.11Å; H28-I38 HydrophobicContact CB-CD1 3.72Å; H28-I38 HydrophobicContact CB-CG1 3.92Å; H28-I103 HydrophobicContact CB-CD1 4.35Å
29Q96.1Very high96.2Very high148 Ų14848.9 Ų48.969%0.69225%0.252SS*.Hα-helixtrans-60.1-36.8175.1-174.4-176.30.800112.3D25 L26 I27D25-Q29 WeakPolarHBondContact O-CB 3.31Å; D25-Q29 PolarHBondContact O-N 3.17Å; L26-Q29 PolarHBondContact O-N 2.85Å; I27-Q29 VanDerWaalsContact C-N 3.33Å; I27-Q29 PolarHBondContact O-N 3.11Å
30R95.2Very high96.2Very high113 Ų11354 Ų5443%0.42627%0.265SS..Hα-helixtrans-76.9-28.6-179.5-66.5-64.8173.688.3-2.9114L26 I27 H28 E176 L184L26-R30 HydrophobicContact CD1-CG 4.46Å; L26-R30 VanDerWaalsContact O-CG 3.22Å; L26-R30 WeakPolarHBondContact O-CG 3.47Å; L26-R30 PolarHBondContact O-N 2.86Å; I27-R30 PolarHBondContact O-N 2.83Å; I27-R30 VanDerWaalsContact O-N 3.11Å; H28-R30 VanDerWaalsContact C-N 3.27Å; H28-R30 PolarHBondContact O-N 2.76Å; R30-E176 IonicContact CZ-OE1 2.61Å; R30-E176 VanDerWaalsContact CZ-OE1 3.22Å; R30-E176 IonicContact CZ-OE2 3.29Å; R30-E176 VanDerWaalsContact NH1-CD 3.31Å; R30-E176 IonicContact NH1-OE1 3.22Å; R30-E176 PolarHBondContact NH1-OE1 2.75Å; R30-E176 IonicContact NH1-OE2 3.33Å; R30-E176 PolarHBondContact NH1-OE2 2.89Å; R30-E176 VanDerWaalsContact NH2-CD 3.25Å; R30-E176 IonicContact NH2-OE1 3.37Å; R30-E176 PolarHBondContact NH2-OE1 3.1Å; R30-E176 IonicContact NH2-OE2 2.62Å; R30-E176 PolarHBondContact NH2-OE2 3.19Å; R30-L184 HydrophobicContact CB-CD1 4.18Å; R30-L184 HydrophobicContact CB-CD2 3.97Å; R30-L184 HydrophobicContact CG-CD1 4.24Å
31L95.6Very high96.2Very high20 Ų2053.5 Ų53.511%0.10526%0.263CS..Hα-helixtrans-87.4-34.1177.2-65.7176.1000112.2I27 H28 V35 C36 I101 L184 A187 K188I27-L31 HydrophobicContact CG2-CD1 3.85Å; I27-L31 HydrophobicContact CG2-CG 4.41Å; I27-L31 WeakPolarHBondContact O-CG 3.26Å; I27-L31 PolarHBondContact O-N 3.34Å; H28-L31 PolarHBondContact O-N 3.06Å; L31-V35 HydrophobicContact CB-CG1 4.46Å; L31-C36 HydrophobicContact CB-CB 3.68Å; L31-C36 HydrophobicContact CD1-CB 3.84Å; L31-C36 HydrophobicContact CG-CB 4.43Å; L31-I101 HydrophobicContact CD1-CG2 4.12Å; L31-L184 HydrophobicContact CD2-CD2 4.26Å; L31-L184 HydrophobicContact CG-CD2 4.22Å; L31-A187 HydrophobicContact CD1-CB 3.83Å; L31-A187 HydrophobicContact CD2-CB 3.89Å; L31-K188 HydrophobicContact CD2-CG 3.76Å
32G96.6Very high96Very high18 Ų1851.2 Ų51.219%0.18625%0.253CS..  trans89.7152.4-177.300000113.1H28 D34 V35 C36H28-G32 PolarHBondContact O-N 3.33Å; G32-D34 VanDerWaalsContact C-N 3.27Å; G32-D34 PolarHBondContact O-N 3.37Å; G32-V35 PolarHBondContact O-N 3.32Å; G32-V35 VanDerWaalsContact O-N 3.14Å; G32-C36 PolarHBondContact O-N 3.07Å
33P95.6Very high95.9Very high79 Ų7946 Ų4651%0.51324%0.239SC..THydrogen-bonded Turntrans-69.6-20.6-170.928.9-36.6000114.3V35 Q99P33-V35 VanDerWaalsContact C-N 3.32Å; P33-Q99 WeakPolarHBondContact O-CG 3.32Å; P33-Q99 PolarHBondContact O-NE2 3Å
34D94.1Very high95.7Very high146 Ų14646.6 Ų46.678%0.78124%0.243SC*.THydrogen-bonded Turntrans-76.8-24.2176.6-59.5-33.1000111.8G32G32-D34 VanDerWaalsContact C-N 3.27Å; G32-D34 PolarHBondContact O-N 3.37Å
35V95.4Very high95.5Very high42 Ų4247.1 Ų47.126%0.25525%0.245SC..THydrogen-bonded Turntrans-102.4-33.9-175.3175.70000111.7L31 G32 P33 P100 I101 A191L31-V35 HydrophobicContact CB-CG1 4.46Å; G32-V35 PolarHBondContact O-N 3.32Å; G32-V35 VanDerWaalsContact O-N 3.14Å; P33-V35 VanDerWaalsContact C-N 3.32Å; V35-P100 HydrophobicContact CG1-CG 4.45Å; V35-P100 VanDerWaalsContact O-CD 3.27Å; V35-P100 WeakPolarHBondContact O-CD 3.41Å; V35-P100 WeakPolarHBondContact O-CG 3.35Å; V35-I101 HydrophobicContact CG1-CG1 3.93Å; V35-I101 WeakPolarHBondContact O-CB 3.38Å; V35-I101 PolarHBondContact O-N 3.4Å; V35-I101 VanDerWaalsContact O-N 3.07Å; V35-A191 HydrophobicContact CG1-CB 3.47Å; V35-A191 VanDerWaalsContact CG1-CB 3.47Å
36C96.7Very high95.4Very high0 Ų044.7 Ų44.70%023%0.231CC..EExtended strand (participates in β ladder)trans-131.7141.5-171.3-173.20000111.2H28 L31 G32 I101 I103H28-C36 PolarHBondContact CD2-O 3.21Å; H28-C36 PolarHBondContact NE2-O 3.36Å; H28-C36 VanDerWaalsContact NE2-O 3.11Å; L31-C36 HydrophobicContact CB-CB 3.68Å; L31-C36 HydrophobicContact CD1-CB 3.84Å; L31-C36 HydrophobicContact CG-CB 4.43Å; G32-C36 PolarHBondContact O-N 3.07Å; C36-I101 VanDerWaalsContact CA-O 3.29Å; C36-I101 WeakPolarHBondContact CA-O 3.45Å; C36-I101 HydrophobicContact CB-CB 4.29Å; C36-I103 WeakPolarHBondContact SG-CD1 3.31Å
37C97.1Very high95.2Very high13 Ų1349 Ų499%0.08825%0.251CS..EExtended strand (participates in β ladder)trans-125.9151.3166.960.30000111.9Q99 I101 W102 I103C37-Q99 HydrophobicContact CB-CB 4.3Å; C37-Q99 HydrophobicContact CB-CG 4.12Å; C37-I101 PolarHBondContact N-O 2.9Å; C37-I101 VanDerWaalsContact N-O 3.1Å; C37-W102 VanDerWaalsContact SG-CD1 3.55Å; C37-I103 PolarHBondContact O-N 2.79Å
38I97.8Very high95.1Very high42 Ų4251.7 Ų51.722%0.21526%0.264CS..EExtended strand (participates in β ladder)trans-98.3121.9171.8-59.8179.2000109.3D25 H28 R40 I103D25-I38 VanDerWaalsContact OD1-CD1 3.29Å; D25-I38 WeakPolarHBondContact OD1-CD1 3.33Å; H28-I38 HydrophobicContact CB-CD1 3.72Å; H28-I38 HydrophobicContact CB-CG1 3.92Å; I38-R40 HydrophobicContact CG2-CG 4.39Å; I38-I103 CarbonylContact C-O 3.58Å; I38-I103 WeakPolarHBondContact CA-O 3.25Å; I38-I103 HydrophobicContact CG1-CB 4.32Å; I38-I103 HydrophobicContact CG1-CG2 4.47Å
39L97.1Very high95Very high16 Ų1649.6 Ų49.68%0.08425%0.254CS..EExtended strand (participates in β ladder)trans-108.9135.1178-51-179.2000109.2I94 A97 W102 I103 V104 S105L39-I94 HydrophobicContact CD1-CB 4.35Å; L39-I94 HydrophobicContact CD1-CG2 3.83Å; L39-A97 HydrophobicContact CD1-CB 4.14Å; L39-A97 HydrophobicContact CD2-CB 4.11Å; L39-W102 HydrophobicContact CD1-CB 3.97Å; L39-W102 HydrophobicContact CD1-CD2 3.98Å; L39-W102 HydrophobicContact CD1-CE3 4.09Å; L39-W102 HydrophobicContact CD1-CG 3.93Å; L39-I103 PolarHBondContact N-O 3.1Å; L39-V104 HydrophobicContact CB-CG2 4.48Å; L39-V104 CarbonylContact O-C 3.56Å; L39-V104 WeakPolarHBondContact O-CA 3.24Å; L39-S105 PolarHBondContact O-N 3.29Å
40R95.9Very high94.9Very high129 Ų12942.7 Ų42.749%0.48722%0.222SC..  trans-123.3116-177.1-64.5179.9-178.9-172.6-2.3110.1I38 S42 G43 P44 D106I38-R40 HydrophobicContact CG2-CG 4.39Å; R40-S42 PolarHBondContact O-N 3.44Å; R40-G43 PolarHBondContact O-N 2.96Å; R40-P44 WeakPolarHBondContact O-CD 3.43Å; R40-D106 WeakPolarHBondContact CA-OD1 3.28Å
41L95.6Very high94.8Very high4 Ų444 Ų442%0.02123%0.233CC..THydrogen-bonded Turntrans-66.8-27.6174.9-57.8-175.8000111.9G43 L45 C90 A93 V104 D106 T107 D112L41-G43 VanDerWaalsContact C-N 3.26Å; L41-G43 PolarHBondContact O-N 3.25Å; L41-L45 PolarHBondContact O-N 2.99Å; L41-C90 HydrophobicContact CD2-CB 4.34Å; L41-A93 HydrophobicContact CD2-CB 3.81Å; L41-V104 HydrophobicContact CD1-CG1 4.18Å; L41-V104 HydrophobicContact CD2-CG1 4.15Å; L41-V104 HydrophobicContact CG-CG1 3.89Å; L41-D106 PolarHBondContact N-OD1 2.61Å; L41-D106 PolarHBondContact N-OD2 3.41Å; L41-T107 HydrophobicContact CD1-CG2 4.26Å; L41-D112 HydrophobicContact CD1-CB 3.94Å
42S92.2Very high94.7Very high38 Ų3847.1 Ų47.127%0.26625%0.25SC..Hα-helixtrans-68.8-21.2174.359.50000114R40 K46 D106R40-S42 PolarHBondContact O-N 3.44Å; S42-K46 WeakPolarHBondContact O-CB 3.45Å; S42-K46 VanDerWaalsContact O-CG 3.24Å; S42-K46 WeakPolarHBondContact O-CG 3.44Å; S42-K46 PolarHBondContact O-N 3.43Å; S42-D106 WeakPolarHBondContact CB-OD2 3.15Å; S42-D106 PolarHBondContact N-OD2 3.04Å; S42-D106 PolarHBondContact OG-OD2 3.47Å
43G92.1Very high94.5Very high19 Ų1950.7 Ų50.720%0.19626%0.261CS..Hα-helixtrans-63.6-61176.400000111.8R40 L41 L45 K46 Q47R40-G43 PolarHBondContact O-N 2.96Å; L41-G43 VanDerWaalsContact C-N 3.26Å; L41-G43 PolarHBondContact O-N 3.25Å; G43-L45 VanDerWaalsContact C-N 3.26Å; G43-L45 PolarHBondContact O-N 2.84Å; G43-K46 PolarHBondContact O-N 2.92Å; G43-K46 VanDerWaalsContact O-N 3.13Å; G43-Q47 PolarHBondContact O-N 3Å
44P93.3Very high94.4Very high13 Ų1350.3 Ų50.38%0.08427%0.272CS..Hα-helixtrans-55.8-37.2174.9-30.538.5000114.1R40 Q47 Q48 F89 V92 A93R40-P44 WeakPolarHBondContact O-CD 3.43Å; P44-Q47 PolarHBondContact O-N 2.91Å; P44-Q48 WeakPolarHBondContact O-CB 3.36Å; P44-Q48 PolarHBondContact O-N 3.04Å; P44-F89 HydrophobicContact CB-CB 4.31Å; P44-F89 HydrophobicContact CB-CD1 3.91Å; P44-V92 HydrophobicContact CB-CB 3.8Å; P44-V92 HydrophobicContact CB-CG1 3.71Å; P44-V92 HydrophobicContact CG-CB 3.87Å; P44-V92 HydrophobicContact CG-CG1 3.7Å; P44-A93 HydrophobicContact CG-CB 4.08Å
45L93.7Very high94.4Very high12 Ų1245 Ų456%0.06324%0.244CC..Hα-helixtrans-57.2-54.2173.6169.360000111.5L41 G43 Q47 Y49 M74 W77 F89L41-L45 PolarHBondContact O-N 2.99Å; G43-L45 VanDerWaalsContact C-N 3.26Å; G43-L45 PolarHBondContact O-N 2.84Å; L45-Q47 VanDerWaalsContact C-N 3.35Å; L45-Q47 PolarHBondContact O-N 3.34Å; L45-Y49 WeakPolarHBondContact O-CB 3.39Å; L45-Y49 PolarHBondContact O-N 3.28Å; L45-M74 HydrophobicContact CD1-CG 3.99Å; L45-M74 HydrophobicContact CD2-CG 4.37Å; L45-M74 HydrophobicContact CG-CG 3.99Å; L45-M74 HydrophobicContact CG-SD 4.32Å; L45-W77 HydrophobicContact CD1-CE3 3.63Å; L45-W77 HydrophobicContact CD1-CZ3 3.6Å; L45-F89 VanDerWaalsContact CA-CE1 3.43Å; L45-F89 HydrophobicContact CB-CD1 4.12Å; L45-F89 HydrophobicContact CB-CE1 3.95Å; L45-F89 HydrophobicContact CB-CZ 4.25Å; L45-F89 HydrophobicContact CD1-CE1 4.13Å; L45-F89 HydrophobicContact CD1-CE2 4.3Å; L45-F89 HydrophobicContact CD1-CZ 3.73Å
46K93.2Very high94.1Very high22 Ų2246.6 Ų46.610%0.09625%0.25CS..Hα-helixtrans-63.8-41.8-179.5-72.3171.7180-159.40111.7S42 G43 A50 F57 L60 L61 M74S42-K46 WeakPolarHBondContact O-CB 3.45Å; S42-K46 VanDerWaalsContact O-CG 3.24Å; S42-K46 WeakPolarHBondContact O-CG 3.44Å; S42-K46 PolarHBondContact O-N 3.43Å; G43-K46 PolarHBondContact O-N 2.92Å; G43-K46 VanDerWaalsContact O-N 3.13Å; K46-A50 WeakPolarHBondContact O-CB 3.32Å; K46-A50 PolarHBondContact O-N 3.45Å; K46-F57 HydrophobicContact CB-CD2 4.29Å; K46-F57 HydrophobicContact CB-CE2 3.93Å; K46-L60 WeakPolarHBondContact CD-O 3.22Å; K46-L60 WeakPolarHBondContact CE-O 3.39Å; K46-L60 PolarHBondContact NZ-O 3.48Å; K46-L61 HydrophobicContact CD-CD2 3.86Å; K46-L61 PolarHBondContact NZ-O 3.28Å; K46-M74 HydrophobicContact CB-SD 4.31Å; K46-M74 HydrophobicContact CG-CE 4.03Å; K46-M74 HydrophobicContact CG-SD 3.63Å
47Q93.1Very high93.7Very high103 Ų10349.6 Ų49.648%0.48126%0.264SS..Hα-helixtrans-62.5-51.1-178.4-172.51809.200111.3G43 P44 L45 A50 Q51 F57G43-Q47 PolarHBondContact O-N 3Å; P44-Q47 PolarHBondContact O-N 2.91Å; L45-Q47 VanDerWaalsContact C-N 3.35Å; L45-Q47 PolarHBondContact O-N 3.34Å; Q47-A50 PolarHBondContact O-N 3.02Å; Q47-Q51 WeakPolarHBondContact O-CB 3.47Å; Q47-Q51 PolarHBondContact O-N 3.4Å; Q47-F57 VanDerWaalsContact CA-CD2 3.48Å; Q47-F57 VanDerWaalsContact CA-CE2 3.41Å; Q47-F57 HydrophobicContact CB-CD2 4.05Å; Q47-F57 HydrophobicContact CB-CE2 3.57Å; Q47-F57 HydrophobicContact CB-CZ 3.94Å; Q47-F57 HydrophobicContact CG-CD2 4.49Å; Q47-F57 HydrophobicContact CG-CE2 4.24Å; Q47-F57 HydrophobicContact CG-CZ 4.32Å
48Q93.8Very high93.3Very high56 Ų5654.7 Ų54.726%0.26229%0.29SS..Hα-helixtrans-69.2-40.1-179.1-169.165.360.500111.5P44 A50 Q51 D52 W77 F88P44-Q48 WeakPolarHBondContact O-CB 3.36Å; P44-Q48 PolarHBondContact O-N 3.04Å; Q48-A50 VanDerWaalsContact C-N 3.34Å; Q48-A50 PolarHBondContact O-N 3.1Å; Q48-Q51 PolarHBondContact O-N 3.13Å; Q48-D52 PolarHBondContact NE2-OD1 3.36Å; Q48-D52 WeakPolarHBondContact O-CB 3.18Å; Q48-D52 PolarHBondContact O-N 3.26Å; Q48-W77 HydrophobicContact CB-CH2 3.64Å; Q48-W77 HydrophobicContact CB-CZ2 4.43Å; Q48-W77 HydrophobicContact CB-CZ3 4.36Å; Q48-W77 HydrophobicContact CG-CH2 3.44Å; Q48-W77 VanDerWaalsContact CG-CH2 3.44Å; Q48-W77 HydrophobicContact CG-CZ2 3.83Å; Q48-F88 HydrophobicContact CG-CE1 4.27Å; Q48-F88 HydrophobicContact CG-CZ 4.2Å
49Y95Very high92.7Very high9 Ų957.5 Ų57.54%0.03530%0.302CS..Hα-helixtrans-60.9-43.7176.2-177.8-101.2000111.8L45 D52 H53 L55 L60 D73 M74 W77L45-Y49 WeakPolarHBondContact O-CB 3.39Å; L45-Y49 PolarHBondContact O-N 3.28Å; Y49-D52 PolarHBondContact O-N 3.17Å; Y49-H53 AromaticContact CD2-CE1 3.54Å; Y49-H53 AromaticContact CD2-ND1 3.57Å; Y49-H53 AromaticContact CE2-CE1 3.38Å; Y49-H53 WeakPolarHBondContact CE2-CE1 3.26Å; Y49-H53 AromaticContact CE2-ND1 3.58Å; Y49-H53 AromaticContact CE2-NE2 3.84Å; Y49-H53 PolarHBondContact O-N 3.03Å; Y49-H53 PolarHBondContact O-ND1 2.86Å; Y49-L55 HydrophobicContact CD1-CD1 3.87Å; Y49-L55 HydrophobicContact CE1-CD1 3.41Å; Y49-L55 VanDerWaalsContact CE1-CD1 3.41Å; Y49-L60 HydrophobicContact CD1-CD1 4.3Å; Y49-D73 WeakPolarHBondContact OH-CB 3.45Å; Y49-M74 HydrophobicContact CD1-CB 3.88Å; Y49-M74 HydrophobicContact CD1-CG 3.8Å; Y49-M74 HydrophobicContact CD1-SD 4.02Å; Y49-M74 HydrophobicContact CD2-CB 4.16Å; Y49-M74 HydrophobicContact CD2-CG 4.13Å; Y49-M74 HydrophobicContact CE1-CB 3.87Å; Y49-M74 HydrophobicContact CE1-CG 4.31Å; Y49-M74 HydrophobicContact CE2-CB 4.15Å; Y49-M74 HydrophobicContact CG-CB 4.03Å; Y49-M74 HydrophobicContact CG-CG 3.69Å; Y49-M74 HydrophobicContact CG-SD 4.31Å; Y49-W77 HydrophobicContact CD2-CB 3.89Å; Y49-W77 AromaticContact CD2-CD2 3.78Å; Y49-W77 HydrophobicContact CD2-CD2 3.78Å; Y49-W77 AromaticContact CD2-CE3 3.95Å; Y49-W77 HydrophobicContact CD2-CE3 3.95Å; Y49-W77 AromaticContact CD2-CG 3.74Å; Y49-W77 HydrophobicContact CD2-CG 3.74Å; Y49-W77 HydrophobicContact CE2-CB 3.94Å; Y49-W77 HydrophobicContact CE2-CG 4.13Å; Y49-W77 HydrophobicContact CG-CE3 4.49Å
50A94Very high92.2Very high2 Ų256.7 Ų56.72%0.01730%0.298CS..Hα-helixtrans-60.9-46.217700000111.6K46 Q47 Q48 H53 G54 L55 F57 L60K46-A50 WeakPolarHBondContact O-CB 3.32Å; K46-A50 PolarHBondContact O-N 3.45Å; Q47-A50 PolarHBondContact O-N 3.02Å; Q48-A50 VanDerWaalsContact C-N 3.34Å; Q48-A50 PolarHBondContact O-N 3.1Å; A50-H53 PolarHBondContact O-N 2.83Å; A50-G54 WeakPolarHBondContact O-CA 3.49Å; A50-G54 PolarHBondContact O-N 3.43Å; A50-L55 HydrophobicContact CB-CB 4.29Å; A50-L55 PolarHBondContact O-N 3.29Å; A50-F57 HydrophobicContact CB-CB 4.04Å; A50-F57 HydrophobicContact CB-CD2 4.43Å; A50-L60 HydrophobicContact CB-CD1 3.63Å
51Q93.4Very high91.6Very high140 Ų14054.4 Ų54.465%0.65430%0.295SS*.Hα-helixtrans-60.9-47179.1-175178.26.400112.1Q47 Q48 H53Q47-Q51 WeakPolarHBondContact O-CB 3.47Å; Q47-Q51 PolarHBondContact O-N 3.4Å; Q48-Q51 PolarHBondContact O-N 3.13Å; Q51-H53 VanDerWaalsContact C-N 3.26Å; Q51-H53 PolarHBondContact O-N 3.12Å
52D93.3Very high90.8Very high86 Ų8655.8 Ų55.846%0.4631%0.311SS..Hα-helixtrans-68.1-26.1-176.5-72.65.8000112.8Q48 Y49 W77Q48-D52 PolarHBondContact NE2-OD1 3.36Å; Q48-D52 WeakPolarHBondContact O-CB 3.18Å; Q48-D52 PolarHBondContact O-N 3.26Å; Y49-D52 PolarHBondContact O-N 3.17Å; D52-W77 VanDerWaalsContact OD2-CZ2 3.26Å; D52-W77 WeakPolarHBondContact OD2-CZ2 3.32Å
53H92.9Very high89.8Confident93 Ų9358.8 Ų58.843%0.43134%0.337SS..Hα-helixtrans-111.13.7-174.9-61.179.9000113.6Y49 A50 Q51 L55 W77Y49-H53 AromaticContact CD2-CE1 3.54Å; Y49-H53 AromaticContact CD2-ND1 3.57Å; Y49-H53 AromaticContact CE2-CE1 3.38Å; Y49-H53 WeakPolarHBondContact CE2-CE1 3.26Å; Y49-H53 AromaticContact CE2-ND1 3.58Å; Y49-H53 AromaticContact CE2-NE2 3.84Å; Y49-H53 PolarHBondContact O-N 3.03Å; Y49-H53 PolarHBondContact O-ND1 2.86Å; A50-H53 PolarHBondContact O-N 2.83Å; Q51-H53 VanDerWaalsContact C-N 3.26Å; Q51-H53 PolarHBondContact O-N 3.12Å; H53-L55 VanDerWaalsContact C-N 3.32Å; H53-L55 HydrophobicContact CB-CD1 4.04Å; H53-L55 HydrophobicContact CB-CG 3.88Å; H53-L55 PolarHBondContact O-N 3.38Å; H53-W77 AromaticContact CE1-CD1 3.77Å; H53-W77 AromaticContact CE1-NE1 3.94Å
54G93.3Very high89.1Confident72 Ų7259.9 Ų59.974%0.74235%0.349SS*.THydrogen-bonded Turntrans61.237.4-177.900000113.5A50A50-G54 WeakPolarHBondContact O-CA 3.49Å; A50-G54 PolarHBondContact O-N 3.43Å
55L92.6Very high88.6Confident35 Ų3567.7 Ų67.718%0.18338%0.384CS..  trans-95.1162178.8-54174.3000111.4Y49 A50 H53 F57 L60 Y70Y49-L55 HydrophobicContact CD1-CD1 3.87Å; Y49-L55 HydrophobicContact CE1-CD1 3.41Å; Y49-L55 VanDerWaalsContact CE1-CD1 3.41Å; A50-L55 HydrophobicContact CB-CB 4.29Å; A50-L55 PolarHBondContact O-N 3.29Å; H53-L55 VanDerWaalsContact C-N 3.32Å; H53-L55 HydrophobicContact CB-CD1 4.04Å; H53-L55 HydrophobicContact CB-CG 3.88Å; H53-L55 PolarHBondContact O-N 3.38Å; L55-F57 PolarHBondContact O-N 3.06Å; L55-L60 HydrophobicContact CB-CD1 3.99Å; L55-L60 HydrophobicContact CD1-CD1 4.06Å; L55-Y70 HydrophobicContact CD1-CD1 4.25Å; L55-Y70 HydrophobicContact CD1-CD2 4.35Å; L55-Y70 HydrophobicContact CD1-CE1 4.46Å; L55-Y70 HydrophobicContact CD1-CG 4.19Å; L55-Y70 HydrophobicContact CD2-CE1 4.19Å; L55-Y70 HydrophobicContact CD2-CE2 4.31Å
56D89.8Confident88Confident74 Ų7470.2 Ų70.240%0.39639%0.393SS..  trans-76.9116.9172.8-167.9-49.8000110D58 E59 L60 Y66D56-D58 PolarHBondContact OD1-N 3.34Å; D56-E59 HydrophobicContact CB-CB 4.09Å; D56-E59 HydrophobicContact CB-CG 4.06Å; D56-E59 PolarHBondContact OD1-N 3.31Å; D56-E59 VanDerWaalsContact OD1-N 3.07Å; D56-L60 WeakPolarHBondContact O-CG 3.49Å; D56-L60 PolarHBondContact O-N 2.97Å; D56-Y66 PolarHBondContact N-OH 3.46Å
57F89.4Confident87.4Confident64 Ų6471 Ų7128%0.28140%0.397SS..Hα-helixtrans-68.3-39.3-179.4174.1-120.8000112.4K46 Q47 A50 L55 L60 L61K46-F57 HydrophobicContact CB-CD2 4.29Å; K46-F57 HydrophobicContact CB-CE2 3.93Å; Q47-F57 VanDerWaalsContact CA-CD2 3.48Å; Q47-F57 VanDerWaalsContact CA-CE2 3.41Å; Q47-F57 HydrophobicContact CB-CD2 4.05Å; Q47-F57 HydrophobicContact CB-CE2 3.57Å; Q47-F57 HydrophobicContact CB-CZ 3.94Å; Q47-F57 HydrophobicContact CG-CD2 4.49Å; Q47-F57 HydrophobicContact CG-CE2 4.24Å; Q47-F57 HydrophobicContact CG-CZ 4.32Å; A50-F57 HydrophobicContact CB-CB 4.04Å; A50-F57 HydrophobicContact CB-CD2 4.43Å; L55-F57 PolarHBondContact O-N 3.06Å; F57-L60 WeakPolarHBondContact O-CB 3.26Å; F57-L60 PolarHBondContact O-N 3.49Å; F57-L61 HydrophobicContact CD1-CD1 4.16Å; F57-L61 HydrophobicContact CD2-CG 4.33Å; F57-L61 HydrophobicContact CE1-CD1 3.61Å; F57-L61 HydrophobicContact CE1-CG 4.2Å; F57-L61 HydrophobicContact CE2-CD1 4.19Å; F57-L61 HydrophobicContact CE2-CD2 3.84Å; F57-L61 HydrophobicContact CE2-CG 3.88Å; F57-L61 HydrophobicContact CZ-CD1 3.63Å; F57-L61 HydrophobicContact CZ-CD2 3.83Å; F57-L61 HydrophobicContact CZ-CG 3.84Å; F57-L61 WeakPolarHBondContact O-CG 3.31Å; F57-L61 PolarHBondContact O-N 2.93Å
58D87.3Confident86.9Confident119 Ų11970.1 Ų70.164%0.63639%0.393SS*.Hα-helixtrans-68.9-38-177.4-69.7-32.9000110.4D56 L60 L61 G62D56-D58 PolarHBondContact OD1-N 3.34Å; D58-L60 PolarHBondContact O-N 2.96Å; D58-L61 WeakPolarHBondContact O-CB 3.47Å; D58-L61 PolarHBondContact O-N 3.45Å; D58-G62 PolarHBondContact O-N 2.99Å
59E86.4Confident86.6Confident101 Ų10174.5 Ų74.547%0.47241%0.411SS..Hα-helixtrans-65.5-35.8172.4-66.3-162168.700112.6D56 L61 G62 Y66D56-E59 HydrophobicContact CB-CB 4.09Å; D56-E59 HydrophobicContact CB-CG 4.06Å; D56-E59 PolarHBondContact OD1-N 3.31Å; D56-E59 VanDerWaalsContact OD1-N 3.07Å; E59-L61 VanDerWaalsContact C-N 3.31Å; E59-L61 PolarHBondContact O-N 3.13Å; E59-G62 PolarHBondContact O-N 3.43Å; E59-Y66 HydrophobicContact CB-CD1 3.54Å; E59-Y66 HydrophobicContact CB-CE1 3.79Å; E59-Y66 HydrophobicContact CB-CG 4.03Å; E59-Y66 WeakPolarHBondContact OE2-CD2 3.47Å; E59-Y66 WeakPolarHBondContact OE2-CE2 3.4Å
60L86Confident86.3Confident0 Ų076.3 Ų76.30%042%0.418CS..Hα-helixtrans-69.5-26.8174.7-77.6169.6000113.2K46 Y49 A50 L55 D56 F57 D58 G62 Y66 Y70K46-L60 WeakPolarHBondContact CD-O 3.22Å; K46-L60 WeakPolarHBondContact CE-O 3.39Å; K46-L60 PolarHBondContact NZ-O 3.48Å; Y49-L60 HydrophobicContact CD1-CD1 4.3Å; A50-L60 HydrophobicContact CB-CD1 3.63Å; L55-L60 HydrophobicContact CB-CD1 3.99Å; L55-L60 HydrophobicContact CD1-CD1 4.06Å; D56-L60 WeakPolarHBondContact O-CG 3.49Å; D56-L60 PolarHBondContact O-N 2.97Å; F57-L60 WeakPolarHBondContact O-CB 3.26Å; F57-L60 PolarHBondContact O-N 3.49Å; D58-L60 PolarHBondContact O-N 2.96Å; L60-G62 VanDerWaalsContact C-N 3.32Å; L60-Y66 HydrophobicContact CD2-CD1 4.24Å; L60-Y66 HydrophobicContact CD2-CE1 4.16Å; L60-Y66 HydrophobicContact CG-CD1 4.3Å; L60-Y66 HydrophobicContact CG-CE1 3.95Å; L60-Y70 HydrophobicContact CD2-CD2 4.36Å
61L82.4Confident85.9Confident80 Ų8078.3 Ų78.342%0.41943%0.425SS..Hα-helixtrans-69.7-31.6173.1-72.6179.3000112K46 F57 D58 E59K46-L61 HydrophobicContact CD-CD2 3.86Å; K46-L61 PolarHBondContact NZ-O 3.28Å; F57-L61 HydrophobicContact CD1-CD1 4.16Å; F57-L61 HydrophobicContact CD2-CG 4.33Å; F57-L61 HydrophobicContact CE1-CD1 3.61Å; F57-L61 HydrophobicContact CE1-CG 4.2Å; F57-L61 HydrophobicContact CE2-CD1 4.19Å; F57-L61 HydrophobicContact CE2-CD2 3.84Å; F57-L61 HydrophobicContact CE2-CG 3.88Å; F57-L61 HydrophobicContact CZ-CD1 3.63Å; F57-L61 HydrophobicContact CZ-CD2 3.83Å; F57-L61 HydrophobicContact CZ-CG 3.84Å; F57-L61 WeakPolarHBondContact O-CG 3.31Å; F57-L61 PolarHBondContact O-N 2.93Å; D58-L61 WeakPolarHBondContact O-CB 3.47Å; D58-L61 PolarHBondContact O-N 3.45Å; E59-L61 VanDerWaalsContact C-N 3.31Å; E59-L61 PolarHBondContact O-N 3.13Å
62G79Confident85.6Confident34 Ų3474.5 Ų74.535%0.35142%0.418SS..SBendtrans-63.7-176.7-178.100000116.3D58 E59 L60 K67D58-G62 PolarHBondContact O-N 2.99Å; E59-G62 PolarHBondContact O-N 3.43Å; L60-G62 VanDerWaalsContact C-N 3.32Å; G62-K67 WeakPolarHBondContact O-CD 3.15Å
63A71.2Confident85.6Confident100 Ų10074.5 Ų74.583%0.82642%0.418SS*.SBendtrans-11014.8-17800000113.7
64G78.8Confident85.6Confident43 Ų4370.5 Ų70.544%0.44340%0.4SS..SBendtrans-92.1177.7-173.400000115.1Y66 K67 E68G64-Y66 PolarHBondContact O-N 3.2Å; G64-K67 PolarHBondContact O-N 3.48Å; G64-E68 PolarHBondContact O-N 3.11Å
65E81.4Confident85.5Confident177 Ų17769 Ų6983%0.82737%0.374SS*.Hα-helixtrans-57.1-31.1178.9-64.5-175.6165.200113.2K67 E68 K69E65-K67 VanDerWaalsContact C-N 3.33Å; E65-K67 PolarHBondContact O-N 3.44Å; E65-E68 PolarHBondContact O-N 3.01Å; E65-K69 WeakPolarHBondContact O-CB 3.01Å; E65-K69 PolarHBondContact O-N 3.41Å
66Y81.1Confident85.4Confident64 Ų6472.8 Ų72.825%0.25139%0.391SS..Hα-helixtrans-54.7-49.8177.3-171.9-94.8000111.7D56 E59 L60 G64 K69 Y70D56-Y66 PolarHBondContact N-OH 3.46Å; E59-Y66 HydrophobicContact CB-CD1 3.54Å; E59-Y66 HydrophobicContact CB-CE1 3.79Å; E59-Y66 HydrophobicContact CB-CG 4.03Å; E59-Y66 WeakPolarHBondContact OE2-CD2 3.47Å; E59-Y66 WeakPolarHBondContact OE2-CE2 3.4Å; L60-Y66 HydrophobicContact CD2-CD1 4.24Å; L60-Y66 HydrophobicContact CD2-CE1 4.16Å; L60-Y66 HydrophobicContact CG-CD1 4.3Å; L60-Y66 HydrophobicContact CG-CE1 3.95Å; G64-Y66 PolarHBondContact O-N 3.2Å; Y66-K69 WeakPolarHBondContact O-CB 3.29Å; Y66-K69 PolarHBondContact O-N 2.98Å; Y66-Y70 HydrophobicContact CD1-CD2 4.28Å; Y66-Y70 HydrophobicContact CD1-CE2 4.32Å; Y66-Y70 HydrophobicContact CD2-CE2 4.12Å; Y66-Y70 HydrophobicContact CE1-CD2 4.13Å; Y66-Y70 HydrophobicContact CE1-CE2 4Å; Y66-Y70 AromaticContact CE2-CE2 3.81Å; Y66-Y70 HydrophobicContact CE2-CE2 3.81Å; Y66-Y70 HydrophobicContact CG-CE2 4.38Å; Y66-Y70 AromaticContact CZ-CE2 3.75Å; Y66-Y70 WeakPolarHBondContact O-CD2 3.22Å
67K81.6Confident85.7Confident39 Ų3970.9 Ų70.917%0.1738%0.378CS..Hα-helixtrans-63.9-44.8177.2172.6-171.2158.8-154.20111.7G62 G64 E65 K69 Y70 R71G62-K67 WeakPolarHBondContact O-CD 3.15Å; G64-K67 PolarHBondContact O-N 3.48Å; E65-K67 VanDerWaalsContact C-N 3.33Å; E65-K67 PolarHBondContact O-N 3.44Å; K67-K69 VanDerWaalsContact C-N 3.28Å; K67-K69 PolarHBondContact O-N 2.99Å; K67-Y70 PolarHBondContact O-N 2.62Å; K67-R71 WeakPolarHBondContact O-CB 3.26Å; K67-R71 PolarHBondContact O-N 3.5Å
68E82.4Confident85.9Confident85 Ų8567.8 Ų67.840%0.39737%0.365SS..Hα-helixtrans-67.4-31.8-176.1-64.4-58131.500111.6G64 E65 Y70 R71G64-E68 PolarHBondContact O-N 3.11Å; E65-E68 PolarHBondContact O-N 3.01Å; E68-Y70 VanDerWaalsContact C-N 3.31Å; E68-Y70 PolarHBondContact O-N 3.37Å; E68-R71 WeakPolarHBondContact O-CB 3.34Å; E68-R71 PolarHBondContact O-N 2.72Å; E68-R71 IonicContact OE1-NH1 2.63Å; E68-R71 PolarHBondContact OE1-NH1 2.9Å; E68-R71 WeakPolarHBondContact OE2-CD 3.4Å; E68-R71 IonicContact OE2-NH1 3.21Å
69K86.5Confident86.2Confident148 Ų14863.7 Ų63.764%0.64334%0.341SS*.Hα-helixtrans-56.5-40.9171.1-179.6-173.7175-166.60112.9E65 Y66 K67E65-K69 WeakPolarHBondContact O-CB 3.01Å; E65-K69 PolarHBondContact O-N 3.41Å; Y66-K69 WeakPolarHBondContact O-CB 3.29Å; Y66-K69 PolarHBondContact O-N 2.98Å; K67-K69 VanDerWaalsContact C-N 3.28Å; K67-K69 PolarHBondContact O-N 2.99Å
70Y88.8Confident86.5Confident46 Ų4664.7 Ų64.718%0.1834%0.344CS..Hα-helixtrans-98.4-0.5-176.9-61.9-69.3000113.7L55 L60 Y66 K67 E68 A72 D73 M74L55-Y70 HydrophobicContact CD1-CD1 4.25Å; L55-Y70 HydrophobicContact CD1-CD2 4.35Å; L55-Y70 HydrophobicContact CD1-CE1 4.46Å; L55-Y70 HydrophobicContact CD1-CG 4.19Å; L55-Y70 HydrophobicContact CD2-CE1 4.19Å; L55-Y70 HydrophobicContact CD2-CE2 4.31Å; L60-Y70 HydrophobicContact CD2-CD2 4.36Å; Y66-Y70 HydrophobicContact CD1-CD2 4.28Å; Y66-Y70 HydrophobicContact CD1-CE2 4.32Å; Y66-Y70 HydrophobicContact CD2-CE2 4.12Å; Y66-Y70 HydrophobicContact CE1-CD2 4.13Å; Y66-Y70 HydrophobicContact CE1-CE2 4Å; Y66-Y70 AromaticContact CE2-CE2 3.81Å; Y66-Y70 HydrophobicContact CE2-CE2 3.81Å; Y66-Y70 HydrophobicContact CG-CE2 4.38Å; Y66-Y70 AromaticContact CZ-CE2 3.75Å; Y66-Y70 WeakPolarHBondContact O-CD2 3.22Å; K67-Y70 PolarHBondContact O-N 2.62Å; E68-Y70 VanDerWaalsContact C-N 3.31Å; E68-Y70 PolarHBondContact O-N 3.37Å; Y70-A72 PolarHBondContact O-N 3.44Å; Y70-D73 PolarHBondContact O-N 3.41Å; Y70-M74 WeakPolarHBondContact O-CB 3.39Å; Y70-M74 PolarHBondContact O-N 2.96Å
71R87.1Confident87Confident44 Ų4466.6 Ų66.617%0.16635%0.353CS..Hα-helixtrans-61-47.7-169.9-179179.4-179.1117.63.3112.7K67 E68 M74 I75K67-R71 WeakPolarHBondContact O-CB 3.26Å; K67-R71 PolarHBondContact O-N 3.5Å; E68-R71 WeakPolarHBondContact O-CB 3.34Å; E68-R71 PolarHBondContact O-N 2.72Å; E68-R71 IonicContact OE1-NH1 2.63Å; E68-R71 PolarHBondContact OE1-NH1 2.9Å; E68-R71 WeakPolarHBondContact OE2-CD 3.4Å; E68-R71 IonicContact OE2-NH1 3.21Å; R71-M74 PolarHBondContact O-N 2.86Å; R71-I75 HydrophobicContact CG-CD1 3.9Å; R71-I75 VanDerWaalsContact O-CG1 3.25Å; R71-I75 WeakPolarHBondContact O-CG1 3.27Å; R71-I75 PolarHBondContact O-N 3.13Å
72A87.4Confident87.5Confident60 Ų6063.3 Ų63.350%0.49634%0.335SS..Hα-helixtrans-62.5-49.5-17800000111.2Y70 M74 I75 Q76Y70-A72 PolarHBondContact O-N 3.44Å; A72-M74 PolarHBondContact O-N 3.34Å; A72-I75 PolarHBondContact O-N 3.1Å; A72-Q76 WeakPolarHBondContact O-CG 3.49Å; A72-Q76 PolarHBondContact O-N 3.29Å
73D92.1Very high88.1Confident87 Ų8769.2 Ų69.247%0.46535%0.354SS..Hα-helixtrans-63.4-41.7179.4-67.3-13.1000111.9Y49 Y70 I75 Q76 W77Y49-D73 WeakPolarHBondContact OH-CB 3.45Å; Y70-D73 PolarHBondContact O-N 3.41Å; D73-I75 VanDerWaalsContact C-N 3.35Å; D73-I75 PolarHBondContact O-N 2.88Å; D73-Q76 PolarHBondContact O-N 2.86Å; D73-W77 VanDerWaalsContact O-CB 3.32Å; D73-W77 WeakPolarHBondContact O-CB 3.27Å; D73-W77 PolarHBondContact O-N 3.44Å
74M93.3Very high89.2Confident9 Ų972.4 Ų72.44%0.04435%0.349CS..Hα-helixtrans-63.3-40176.5-178175.460.200112L45 K46 Y49 Y70 R71 A72 G78L45-M74 HydrophobicContact CD1-CG 3.99Å; L45-M74 HydrophobicContact CD2-CG 4.37Å; L45-M74 HydrophobicContact CG-CG 3.99Å; L45-M74 HydrophobicContact CG-SD 4.32Å; K46-M74 HydrophobicContact CB-SD 4.31Å; K46-M74 HydrophobicContact CG-CE 4.03Å; K46-M74 HydrophobicContact CG-SD 3.63Å; Y49-M74 HydrophobicContact CD1-CB 3.88Å; Y49-M74 HydrophobicContact CD1-CG 3.8Å; Y49-M74 HydrophobicContact CD1-SD 4.02Å; Y49-M74 HydrophobicContact CD2-CB 4.16Å; Y49-M74 HydrophobicContact CD2-CG 4.13Å; Y49-M74 HydrophobicContact CE1-CB 3.87Å; Y49-M74 HydrophobicContact CE1-CG 4.31Å; Y49-M74 HydrophobicContact CE2-CB 4.15Å; Y49-M74 HydrophobicContact CG-CB 4.03Å; Y49-M74 HydrophobicContact CG-CG 3.69Å; Y49-M74 HydrophobicContact CG-SD 4.31Å; Y70-M74 WeakPolarHBondContact O-CB 3.39Å; Y70-M74 PolarHBondContact O-N 2.96Å; R71-M74 PolarHBondContact O-N 2.86Å; A72-M74 PolarHBondContact O-N 3.34Å; M74-G78 PolarHBondContact O-N 2.97Å
75I90.3Very high90Very high41 Ų4172.9 Ų72.921%0.2134%0.341CS..Hα-helixtrans-62.5-50.6174.7-71.8167.3000109.9R71 A72 D73 W77 G78 E79R71-I75 HydrophobicContact CG-CD1 3.9Å; R71-I75 VanDerWaalsContact O-CG1 3.25Å; R71-I75 WeakPolarHBondContact O-CG1 3.27Å; R71-I75 PolarHBondContact O-N 3.13Å; A72-I75 PolarHBondContact O-N 3.1Å; D73-I75 VanDerWaalsContact C-N 3.35Å; D73-I75 PolarHBondContact O-N 2.88Å; I75-W77 VanDerWaalsContact C-N 3.34Å; I75-W77 PolarHBondContact O-N 3.02Å; I75-G78 WeakPolarHBondContact O-CA 3.5Å; I75-G78 PolarHBondContact O-N 3.01Å; I75-G78 VanDerWaalsContact O-N 3.09Å; I75-E79 WeakPolarHBondContact O-CG 3.42Å; I75-E79 PolarHBondContact O-N 3.24Å
76Q92.3Very high90.6Very high114 Ų11467 Ų6753%0.53332%0.318SS..Hα-helixtrans-61-42.1179.7-70.1-179.115.400112.5A72 D73 G78 E79 K80A72-Q76 WeakPolarHBondContact O-CG 3.49Å; A72-Q76 PolarHBondContact O-N 3.29Å; D73-Q76 PolarHBondContact O-N 2.86Å; Q76-G78 VanDerWaalsContact C-N 3.32Å; Q76-E79 PolarHBondContact O-N 3.15Å; Q76-K80 PolarHBondContact O-N 3.45Å
77W95.2Very high91.2Very high33 Ų3364 Ų6413%0.12531%0.306CS..Hα-helixtrans-60.6-44.5173.6176.294.7000110.8L45 Q48 Y49 D52 H53 D73 I75 E79 K80 Q81 F89L45-W77 HydrophobicContact CD1-CE3 3.63Å; L45-W77 HydrophobicContact CD1-CZ3 3.6Å; Q48-W77 HydrophobicContact CB-CH2 3.64Å; Q48-W77 HydrophobicContact CB-CZ2 4.43Å; Q48-W77 HydrophobicContact CB-CZ3 4.36Å; Q48-W77 HydrophobicContact CG-CH2 3.44Å; Q48-W77 VanDerWaalsContact CG-CH2 3.44Å; Q48-W77 HydrophobicContact CG-CZ2 3.83Å; Y49-W77 HydrophobicContact CD2-CB 3.89Å; Y49-W77 AromaticContact CD2-CD2 3.78Å; Y49-W77 HydrophobicContact CD2-CD2 3.78Å; Y49-W77 AromaticContact CD2-CE3 3.95Å; Y49-W77 HydrophobicContact CD2-CE3 3.95Å; Y49-W77 AromaticContact CD2-CG 3.74Å; Y49-W77 HydrophobicContact CD2-CG 3.74Å; Y49-W77 HydrophobicContact CE2-CB 3.94Å; Y49-W77 HydrophobicContact CE2-CG 4.13Å; Y49-W77 HydrophobicContact CG-CE3 4.49Å; D52-W77 VanDerWaalsContact OD2-CZ2 3.26Å; D52-W77 WeakPolarHBondContact OD2-CZ2 3.32Å; H53-W77 AromaticContact CE1-CD1 3.77Å; H53-W77 AromaticContact CE1-NE1 3.94Å; D73-W77 VanDerWaalsContact O-CB 3.32Å; D73-W77 WeakPolarHBondContact O-CB 3.27Å; D73-W77 PolarHBondContact O-N 3.44Å; I75-W77 VanDerWaalsContact C-N 3.34Å; I75-W77 PolarHBondContact O-N 3.02Å; W77-E79 VanDerWaalsContact C-N 3.34Å; W77-E79 PolarHBondContact O-N 3.2Å; W77-K80 PolarHBondContact O-N 2.91Å; W77-Q81 HydrophobicContact CD2-CG 4.14Å; W77-Q81 HydrophobicContact CE3-CG 4.17Å; W77-Q81 HydrophobicContact CH2-CG 3.65Å; W77-Q81 HydrophobicContact CZ2-CG 3.67Å; W77-Q81 HydrophobicContact CZ3-CG 3.94Å; W77-Q81 WeakPolarHBondContact O-CG 3.46Å; W77-Q81 PolarHBondContact O-N 2.8Å; W77-Q81 VanDerWaalsContact O-N 3.15Å; W77-F89 HydrophobicContact CE3-CZ 4.42Å; W77-F89 HydrophobicContact CH2-CE1 4.22Å; W77-F89 HydrophobicContact CH2-CZ 4.18Å; W77-F89 AromaticContact CZ3-CE1 3.86Å; W77-F89 HydrophobicContact CZ3-CE1 3.86Å; W77-F89 AromaticContact CZ3-CZ 3.6Å; W77-F89 HydrophobicContact CZ3-CZ 3.6Å
78G93.9Very high91.9Very high0 Ų064.5 Ų64.50%031%0.309CS..Hα-helixtrans-59.8-41.1176.600000113M74 I75 Q76 Q81 R82M74-G78 PolarHBondContact O-N 2.97Å; I75-G78 WeakPolarHBondContact O-CA 3.5Å; I75-G78 PolarHBondContact O-N 3.01Å; I75-G78 VanDerWaalsContact O-N 3.09Å; Q76-G78 VanDerWaalsContact C-N 3.32Å; G78-Q81 PolarHBondContact O-N 3.27Å; G78-R82 WeakPolarHBondContact O-CG 3.37Å; G78-R82 PolarHBondContact O-N 3.47Å
79E92.4Very high92.5Very high32 Ų3260.6 Ų60.615%0.1529%0.291CS..Hα-helixtrans-61.8-45175-58.3-38.614400112I75 Q76 W77 Q81 R82 E83 R109I75-E79 WeakPolarHBondContact O-CG 3.42Å; I75-E79 PolarHBondContact O-N 3.24Å; Q76-E79 PolarHBondContact O-N 3.15Å; W77-E79 VanDerWaalsContact C-N 3.34Å; W77-E79 PolarHBondContact O-N 3.2Å; E79-Q81 PolarHBondContact O-N 3.43Å; E79-R82 CarbonylContact O-C 3.54Å; E79-R82 PolarHBondContact O-N 2.82Å; E79-R82 IonicContact OE1-NH1 3.42Å; E79-R82 PolarHBondContact OE1-NH1 3.04Å; E79-R82 IonicContact OE2-CZ 3.67Å; E79-R82 IonicContact OE2-NH1 2.6Å; E79-R82 PolarHBondContact OE2-NH1 3.4Å; E79-E83 WeakPolarHBondContact O-CG 3.3Å; E79-E83 PolarHBondContact O-N 3.26Å; E79-R109 VanDerWaalsContact CD-NE 3.25Å; E79-R109 IonicContact OE1-CZ 3.94Å; E79-R109 IonicContact OE1-NE 2.89Å; E79-R109 PolarHBondContact OE1-NE 3.21Å; E79-R109 IonicContact OE1-NH2 3.73Å; E79-R109 PolarHBondContact OE1-NH2 2.99Å; E79-R109 WeakPolarHBondContact OE2-CD 3.48Å; E79-R109 IonicContact OE2-CZ 3.07Å; E79-R109 IonicContact OE2-NE 3.06Å; E79-R109 PolarHBondContact OE2-NE 3.33Å
80K94.1Very high93Very high123 Ų12353.6 Ų53.654%0.53526%0.26SS..Hα-helixtrans-59.8-31.7176.9-69175.7-177.2173.70112.9Q76 W77 K84Q76-K80 PolarHBondContact O-N 3.45Å; W77-K80 PolarHBondContact O-N 2.91Å; K80-K84 WeakPolarHBondContact O-CG 3.46Å
81Q94.9Very high93.3Very high39 Ų3956.1 Ų56.118%0.18227%0.269CS..Hα-helixtrans-71.5-44.4173-60.1-56.4-25.400111.2W77 G78 E79 E83 K84 D85 F88 F89W77-Q81 HydrophobicContact CD2-CG 4.14Å; W77-Q81 HydrophobicContact CE3-CG 4.17Å; W77-Q81 HydrophobicContact CH2-CG 3.65Å; W77-Q81 HydrophobicContact CZ2-CG 3.67Å; W77-Q81 HydrophobicContact CZ3-CG 3.94Å; W77-Q81 WeakPolarHBondContact O-CG 3.46Å; W77-Q81 PolarHBondContact O-N 2.8Å; W77-Q81 VanDerWaalsContact O-N 3.15Å; G78-Q81 PolarHBondContact O-N 3.27Å; E79-Q81 PolarHBondContact O-N 3.43Å; Q81-E83 PolarHBondContact O-N 3.48Å; Q81-K84 PolarHBondContact O-N 3.16Å; Q81-D85 PolarHBondContact O-N 2.99Å; Q81-F88 HydrophobicContact CB-CD1 4.36Å; Q81-F89 HydrophobicContact CB-CE2 4.15Å; Q81-F89 HydrophobicContact CB-CZ 3.95Å; Q81-F89 HydrophobicContact CG-CZ 4.23Å
82R92.9Very high93.7Very high12 Ų1257.1 Ų57.15%0.04528%0.281CS..Hα-helixtrans-65.6-34.5178.4-68.4-173.5-163.389.18.6113.4G78 E79 K84 D85 P86 F89 R109 D112G78-R82 WeakPolarHBondContact O-CG 3.37Å; G78-R82 PolarHBondContact O-N 3.47Å; E79-R82 CarbonylContact O-C 3.54Å; E79-R82 PolarHBondContact O-N 2.82Å; E79-R82 IonicContact OE1-NH1 3.42Å; E79-R82 PolarHBondContact OE1-NH1 3.04Å; E79-R82 IonicContact OE2-CZ 3.67Å; E79-R82 IonicContact OE2-NH1 2.6Å; E79-R82 PolarHBondContact OE2-NH1 3.4Å; R82-K84 VanDerWaalsContact C-N 3.27Å; R82-K84 PolarHBondContact O-N 2.73Å; R82-D85 CarbonylContact O-C 3.59Å; R82-D85 PolarHBondContact O-N 3.24Å; R82-P86 WeakPolarHBondContact O-CA 3.46Å; R82-P86 VanDerWaalsContact O-CD 3.31Å; R82-P86 WeakPolarHBondContact O-CD 3.29Å; R82-F89 HydrophobicContact CG-CD2 4.05Å; R82-F89 HydrophobicContact CG-CE2 4Å; R82-R109 VanDerWaalsContact CZ-CZ 3.47Å; R82-D112 IonicContact NE-OD1 3.05Å
83E92.4Very high94Very high158 Ų15855.1 Ų55.174%0.73826%0.264SS*.Hα-helixtrans-60.9-38.7175.1-77175.3176.600111.8E79 Q81E79-E83 WeakPolarHBondContact O-CG 3.3Å; E79-E83 PolarHBondContact O-N 3.26Å; Q81-E83 PolarHBondContact O-N 3.48Å
84K94.8Very high94.2Very high166 Ų16651.6 Ų51.672%0.72225%0.245SC*.Hα-helixtrans-76.7-40.3176.4-67172.4-176.2176.30111.6K80 Q81 R82K80-K84 WeakPolarHBondContact O-CG 3.46Å; Q81-K84 PolarHBondContact O-N 3.16Å; R82-K84 VanDerWaalsContact C-N 3.27Å; R82-K84 PolarHBondContact O-N 2.73Å
85D95.4Very high94.1Very high54 Ų5458.2 Ų58.229%0.28927%0.273SS..  trans-150.298.3-176.8-173.4-19.5000111.1Q81 R82 G87 F88 R91Q81-D85 PolarHBondContact O-N 2.99Å; R82-D85 CarbonylContact O-C 3.59Å; R82-D85 PolarHBondContact O-N 3.24Å; D85-G87 PolarHBondContact O-N 2.84Å; D85-G87 PolarHBondContact OD1-N 3.07Å; D85-F88 HydrophobicContact CB-CB 4.25Å; D85-F88 VanDerWaalsContact O-CB 3.32Å; D85-F88 WeakPolarHBondContact O-CB 3.45Å; D85-F88 PolarHBondContact O-N 3.48Å; D85-F88 PolarHBondContact OD1-N 3.33Å; D85-R91 IonicContact OD1-CZ 2.79Å; D85-R91 IonicContact OD1-NH1 3.52Å; D85-R91 PolarHBondContact OD1-NH1 2.9Å; D85-R91 IonicContact OD1-NH2 2.84Å; D85-R91 PolarHBondContact OD1-NH2 3.39Å; D85-R91 IonicContact OD2-CZ 2.71Å; D85-R91 IonicContact OD2-NH1 3.4Å; D85-R91 PolarHBondContact OD2-NH1 2.94Å; D85-R91 IonicContact OD2-NH2 3.41Å; D85-R91 PolarHBondContact OD2-NH2 3.4Å
86P92.9Very high94.1Very high53 Ų5364.2 Ų64.234%0.34430%0.3SS..THydrogen-bonded Turntrans-57-25.6-179.1-29.836.5000114.2R82R82-P86 WeakPolarHBondContact O-CA 3.46Å; R82-P86 VanDerWaalsContact O-CD 3.31Å; R82-P86 WeakPolarHBondContact O-CD 3.29Å
87G95.2Very high94.2Very high0 Ų058.9 Ų58.90%028%0.276CS..THydrogen-bonded Turntrans-922.6-178.400000114.7D85 F89 C90 R91D85-G87 PolarHBondContact O-N 2.84Å; D85-G87 PolarHBondContact OD1-N 3.07Å; G87-F89 PolarHBondContact O-N 3.44Å; G87-C90 PolarHBondContact O-N 2.86Å; G87-R91 WeakPolarHBondContact O-CG 3.5Å; G87-R91 PolarHBondContact O-N 3.32Å; G87-R91 PolarHBondContact O-NH1 3.25Å
88F95.4Very high94.2Very high51 Ų5161.6 Ų61.622%0.22429%0.29CS..Hα-helixtrans-51.9-57.1-172.1-176.1-92.9000112.5Q48 Q81 D85 V92Q48-F88 HydrophobicContact CG-CE1 4.27Å; Q48-F88 HydrophobicContact CG-CZ 4.2Å; Q81-F88 HydrophobicContact CB-CD1 4.36Å; D85-F88 HydrophobicContact CB-CB 4.25Å; D85-F88 VanDerWaalsContact O-CB 3.32Å; D85-F88 WeakPolarHBondContact O-CB 3.45Å; D85-F88 PolarHBondContact O-N 3.48Å; D85-F88 PolarHBondContact OD1-N 3.33Å; F88-V92 WeakPolarHBondContact O-CG2 3.48Å
89F96Very high94.2Very high2 Ų263.9 Ų63.91%0.00930%0.301CS..Hα-helixtrans-75.9-32.3180-56.7-62.4000112.7P44 L45 W77 Q81 R82 G87 V92 A93P44-F89 HydrophobicContact CB-CB 4.31Å; P44-F89 HydrophobicContact CB-CD1 3.91Å; L45-F89 VanDerWaalsContact CA-CE1 3.43Å; L45-F89 HydrophobicContact CB-CD1 4.12Å; L45-F89 HydrophobicContact CB-CE1 3.95Å; L45-F89 HydrophobicContact CB-CZ 4.25Å; L45-F89 HydrophobicContact CD1-CE1 4.13Å; L45-F89 HydrophobicContact CD1-CE2 4.3Å; L45-F89 HydrophobicContact CD1-CZ 3.73Å; W77-F89 HydrophobicContact CE3-CZ 4.42Å; W77-F89 HydrophobicContact CH2-CE1 4.22Å; W77-F89 HydrophobicContact CH2-CZ 4.18Å; W77-F89 AromaticContact CZ3-CE1 3.86Å; W77-F89 HydrophobicContact CZ3-CE1 3.86Å; W77-F89 AromaticContact CZ3-CZ 3.6Å; W77-F89 HydrophobicContact CZ3-CZ 3.6Å; Q81-F89 HydrophobicContact CB-CE2 4.15Å; Q81-F89 HydrophobicContact CB-CZ 3.95Å; Q81-F89 HydrophobicContact CG-CZ 4.23Å; R82-F89 HydrophobicContact CG-CD2 4.05Å; R82-F89 HydrophobicContact CG-CE2 4Å; G87-F89 PolarHBondContact O-N 3.44Å; F89-V92 PolarHBondContact O-N 3.22Å; F89-A93 WeakPolarHBondContact O-CB 3.42Å; F89-A93 PolarHBondContact O-N 3.48Å
90C96.4Very high94.4Very high1 Ų163.5 Ų63.51%0.00730%0.301CS..Hα-helixtrans-61.7-46.8-179.6-560000111.5L41 G87 V92 A93 I94 W115 F116L41-C90 HydrophobicContact CD2-CB 4.34Å; G87-C90 PolarHBondContact O-N 2.86Å; C90-V92 VanDerWaalsContact C-N 3.31Å; C90-V92 PolarHBondContact O-N 3Å; C90-A93 PolarHBondContact O-N 2.85Å; C90-I94 WeakPolarHBondContact O-CG1 3.21Å; C90-I94 WeakPolarHBondContact O-CG2 3.43Å; C90-I94 PolarHBondContact O-N 3.2Å; C90-I94 VanDerWaalsContact O-N 3.07Å; C90-W115 HydrophobicContact CB-CD2 3.64Å; C90-W115 HydrophobicContact CB-CE3 3.23Å; C90-W115 HydrophobicContact CB-CG 4.44Å; C90-W115 HydrophobicContact CB-CH2 3.88Å; C90-W115 HydrophobicContact CB-CZ2 4.24Å; C90-W115 HydrophobicContact CB-CZ3 3.37Å; C90-F116 HydrophobicContact CB-CE2 4.11Å; C90-F116 HydrophobicContact CB-CZ 4.15Å
91R95.4Very high94.5Very high99 Ų9957.7 Ų57.737%0.37428%0.276SS..Hα-helixtrans-62.6-37.6178.4-71.6-174.5-54.7-89.7-8.6112.8D85 G87 K95 W115D85-R91 IonicContact OD1-CZ 2.79Å; D85-R91 IonicContact OD1-NH1 3.52Å; D85-R91 PolarHBondContact OD1-NH1 2.9Å; D85-R91 IonicContact OD1-NH2 2.84Å; D85-R91 PolarHBondContact OD1-NH2 3.39Å; D85-R91 IonicContact OD2-CZ 2.71Å; D85-R91 IonicContact OD2-NH1 3.4Å; D85-R91 PolarHBondContact OD2-NH1 2.94Å; D85-R91 IonicContact OD2-NH2 3.41Å; D85-R91 PolarHBondContact OD2-NH2 3.4Å; G87-R91 WeakPolarHBondContact O-CG 3.5Å; G87-R91 PolarHBondContact O-N 3.32Å; G87-R91 PolarHBondContact O-NH1 3.25Å; R91-K95 PolarHBondContact O-N 3.42Å; R91-W115 HydrophobicContact CG-CH2 4.02Å; R91-W115 HydrophobicContact CG-CZ2 3.39Å
92V94.4Very high94.7Very high66 Ų6655.8 Ų55.840%0.427%0.267SS..Hα-helixtrans-69.3-43.4176.6-177.30000110.2P44 F88 F89 C90 I94 K95P44-V92 HydrophobicContact CB-CB 3.8Å; P44-V92 HydrophobicContact CB-CG1 3.71Å; P44-V92 HydrophobicContact CG-CB 3.87Å; P44-V92 HydrophobicContact CG-CG1 3.7Å; F88-V92 WeakPolarHBondContact O-CG2 3.48Å; F89-V92 PolarHBondContact O-N 3.22Å; C90-V92 VanDerWaalsContact C-N 3.31Å; C90-V92 PolarHBondContact O-N 3Å; V92-I94 VanDerWaalsContact C-N 3.34Å; V92-I94 PolarHBondContact O-N 3.44Å; V92-K95 WeakPolarHBondContact O-CB 3.5Å; V92-K95 PolarHBondContact O-N 2.6Å
93A94.8Very high94.9Very high17 Ų1755.2 Ų55.214%0.1427%0.265CS..Hα-helixtrans-62.4-37.8-178.400000113.2L41 P44 F89 C90L41-A93 HydrophobicContact CD2-CB 3.81Å; P44-A93 HydrophobicContact CG-CB 4.08Å; F89-A93 WeakPolarHBondContact O-CB 3.42Å; F89-A93 PolarHBondContact O-N 3.48Å; C90-A93 PolarHBondContact O-N 2.85Å
94I95Very high95.2Very high14 Ų1447.7 Ų47.77%0.07223%0.23CC..Hα-helixtrans-87.4-8.7-177.971169.3000114L39 C90 V92 E96 A97 W102 W115 F116 Y120L39-I94 HydrophobicContact CD1-CB 4.35Å; L39-I94 HydrophobicContact CD1-CG2 3.83Å; C90-I94 WeakPolarHBondContact O-CG1 3.21Å; C90-I94 WeakPolarHBondContact O-CG2 3.43Å; C90-I94 PolarHBondContact O-N 3.2Å; C90-I94 VanDerWaalsContact O-N 3.07Å; V92-I94 VanDerWaalsContact C-N 3.34Å; V92-I94 PolarHBondContact O-N 3.44Å; I94-E96 PolarHBondContact O-N 2.89Å; I94-E96 VanDerWaalsContact O-N 3.12Å; I94-A97 WeakPolarHBondContact O-CB 3.45Å; I94-A97 PolarHBondContact O-N 3.2Å; I94-W102 HydrophobicContact CB-CE3 4.35Å; I94-W102 HydrophobicContact CB-CH2 4.1Å; I94-W102 HydrophobicContact CB-CZ3 3.78Å; I94-W102 HydrophobicContact CD1-CH2 4.25Å; I94-W102 HydrophobicContact CD1-CZ3 3.99Å; I94-W102 HydrophobicContact CG1-CZ3 4.49Å; I94-W102 HydrophobicContact CG2-CE3 3.99Å; I94-W102 HydrophobicContact CG2-CZ3 3.75Å; I94-W115 HydrophobicContact CD1-CH2 3.76Å; I94-W115 HydrophobicContact CD1-CZ3 4.35Å; I94-F116 HydrophobicContact CG2-CE1 3.98Å; I94-F116 HydrophobicContact CG2-CZ 4.14Å; I94-Y120 HydrophobicContact CD1-CE2 4.01Å; I94-Y120 VanDerWaalsContact CD1-OH 3.26Å; I94-Y120 WeakPolarHBondContact CD1-OH 3.33Å
95K92.9Very high95.3Very high147 Ų14739.9 Ų39.964%0.63920%0.196SC*.THydrogen-bonded Turntrans-56.3-36.3-167.1-175.8-179.3175.3-171.20113.9R91 V92R91-K95 PolarHBondContact O-N 3.42Å; V92-K95 WeakPolarHBondContact O-CB 3.5Å; V92-K95 PolarHBondContact O-N 2.6Å
96E89.4Confident95.3Very high167 Ų16737.8 Ų37.878%0.7819%0.185SC*.THydrogen-bonded Turntrans-103.12.3-176.6-58.8-167.2151.600113I94 Q98I94-E96 PolarHBondContact O-N 2.89Å; I94-E96 VanDerWaalsContact O-N 3.12Å; E96-Q98 PolarHBondContact O-N 2.89Å
97A93.9Very high95.5Very high3 Ų335.3 Ų35.33%0.02517%0.169CC..  trans-68.4128.3179.700000110.7L39 I94 W102L39-A97 HydrophobicContact CD1-CB 4.14Å; L39-A97 HydrophobicContact CD2-CB 4.11Å; I94-A97 WeakPolarHBondContact O-CB 3.45Å; I94-A97 PolarHBondContact O-N 3.2Å; A97-W102 HydrophobicContact CB-CD2 4.18Å; A97-W102 HydrophobicContact CB-CH2 4.47Å; A97-W102 HydrophobicContact CB-CZ2 3.71Å
98Q94.6Very high95.5Very high90 Ų9038.4 Ų38.442%0.42118%0.181SC..  trans-121.5-16.5179.3-59.6-59.4-51.700112.3V4 E96V4-Q98 WeakPolarHBondContact CB-O 3.35Å; E96-Q98 PolarHBondContact O-N 2.89Å
99Q95.3Very high95.4Very high47 Ų4736.4 Ų36.422%0.2217%0.172CC..SBendtrans-73.4149.4-176.9-70.884.9-13.900111.2P33 C37 I101 W102P33-Q99 WeakPolarHBondContact O-CG 3.32Å; P33-Q99 PolarHBondContact O-NE2 3Å; C37-Q99 HydrophobicContact CB-CB 4.3Å; C37-Q99 HydrophobicContact CB-CG 4.12Å; Q99-I101 VanDerWaalsContact C-N 3.29Å; Q99-I101 PolarHBondContact O-N 3.04Å; Q99-W102 PolarHBondContact O-NE1 2.92Å
100P95.8Very high95.3Very high25 Ų2539.2 Ų39.216%0.16219%0.186CC..SBendtrans-70.7-23.7176.727.2-34.7000113.3K7 L8 V35K7-P100 HydrophobicContact CB-CB 4.36Å; K7-P100 HydrophobicContact CD-CB 4.03Å; K7-P100 HydrophobicContact CG-CB 4.12Å; K7-P100 PolarHBondContact N-O 2.58Å; L8-P100 PolarHBondContact N-O 3.22Å; V35-P100 HydrophobicContact CG1-CG 4.45Å; V35-P100 VanDerWaalsContact O-CD 3.27Å; V35-P100 WeakPolarHBondContact O-CD 3.41Å; V35-P100 WeakPolarHBondContact O-CG 3.35Å
101I97.3Very high95.2Very high0 Ų040.6 Ų40.60%020%0.196CC..EExtended strand (participates in β ladder)trans-113.2122.8179.9-47.3-61.5000109.8L8 L31 V35 C36 C37 Q99 A187 K190 A191L8-I101 HydrophobicContact CB-CD1 3.7Å; L8-I101 HydrophobicContact CB-CG2 4.48Å; L8-I101 HydrophobicContact CD2-CD1 4.38Å; L8-I101 HydrophobicContact CD2-CG2 4.41Å; L8-I101 WeakPolarHBondContact O-CA 3.24Å; L31-I101 HydrophobicContact CD1-CG2 4.12Å; V35-I101 HydrophobicContact CG1-CG1 3.93Å; V35-I101 WeakPolarHBondContact O-CB 3.38Å; V35-I101 PolarHBondContact O-N 3.4Å; V35-I101 VanDerWaalsContact O-N 3.07Å; C36-I101 VanDerWaalsContact CA-O 3.29Å; C36-I101 WeakPolarHBondContact CA-O 3.45Å; C36-I101 HydrophobicContact CB-CB 4.29Å; C37-I101 PolarHBondContact N-O 2.9Å; C37-I101 VanDerWaalsContact N-O 3.1Å; Q99-I101 VanDerWaalsContact C-N 3.29Å; Q99-I101 PolarHBondContact O-N 3.04Å; I101-A187 HydrophobicContact CG2-CB 4.4Å; I101-K190 HydrophobicContact CD1-CB 3.96Å; I101-A191 HydrophobicContact CD1-CB 4.35Å; I101-A191 HydrophobicContact CG1-CB 4.25Å
102W98.1Very high95.2Very high0 Ų035.9 Ų35.90%018%0.178CC..EExtended strand (participates in β ladder)trans-110130178-61.9-5.3000110.5P6 L8 I9 L10 C37 L39 I94 A97 Q99 Y120P6-W102 HydrophobicContact CB-CD2 3.7Å; P6-W102 HydrophobicContact CB-CE3 4.01Å; P6-W102 HydrophobicContact CB-CG 4.13Å; P6-W102 HydrophobicContact CB-CH2 4.25Å; P6-W102 HydrophobicContact CB-CZ2 3.94Å; P6-W102 HydrophobicContact CB-CZ3 4.28Å; P6-W102 HydrophobicContact CG-CD2 4.02Å; P6-W102 HydrophobicContact CG-CE3 3.83Å; P6-W102 HydrophobicContact CG-CH2 3.68Å; P6-W102 HydrophobicContact CG-CZ2 3.86Å; P6-W102 HydrophobicContact CG-CZ3 3.66Å; L8-W102 PolarHBondContact O-N 2.89Å; I9-W102 CarbonylContact C-O 3.34Å; I9-W102 WeakPolarHBondContact CA-O 3.48Å; I9-W102 HydrophobicContact CD1-CE3 3.78Å; I9-W102 HydrophobicContact CD1-CZ3 4.1Å; I9-W102 HydrophobicContact CG1-CB 4.35Å; I9-W102 HydrophobicContact CG1-CD2 4.43Å; I9-W102 HydrophobicContact CG1-CE3 3.94Å; I9-W102 HydrophobicContact CG2-CB 4.21Å; L10-W102 PolarHBondContact N-O 3.37Å; C37-W102 VanDerWaalsContact SG-CD1 3.55Å; L39-W102 HydrophobicContact CD1-CB 3.97Å; L39-W102 HydrophobicContact CD1-CD2 3.98Å; L39-W102 HydrophobicContact CD1-CE3 4.09Å; L39-W102 HydrophobicContact CD1-CG 3.93Å; I94-W102 HydrophobicContact CB-CE3 4.35Å; I94-W102 HydrophobicContact CB-CH2 4.1Å; I94-W102 HydrophobicContact CB-CZ3 3.78Å; I94-W102 HydrophobicContact CD1-CH2 4.25Å; I94-W102 HydrophobicContact CD1-CZ3 3.99Å; I94-W102 HydrophobicContact CG1-CZ3 4.49Å; I94-W102 HydrophobicContact CG2-CE3 3.99Å; I94-W102 HydrophobicContact CG2-CZ3 3.75Å; A97-W102 HydrophobicContact CB-CD2 4.18Å; A97-W102 HydrophobicContact CB-CH2 4.47Å; A97-W102 HydrophobicContact CB-CZ2 3.71Å; Q99-W102 PolarHBondContact O-NE1 2.92Å; W102-Y120 HydrophobicContact CZ3-CE2 4.24Å
103I98.3Very high95.4Very high0 Ų032.9 Ų32.90%016%0.16CC..EExtended strand (participates in β ladder)trans-105.5104.5168.5-65.2174.2000107.5L10 F12 T24 I27 H28 C36 C37 I38 L39 S105L10-I103 HydrophobicContact CD1-CG1 4.28Å; F12-I103 HydrophobicContact CD2-CG2 3.75Å; F12-I103 HydrophobicContact CE2-CG2 4.02Å; T24-I103 HydrophobicContact CG2-CG2 3.64Å; I27-I103 HydrophobicContact CB-CD1 4.07Å; I27-I103 HydrophobicContact CG2-CD1 3.64Å; H28-I103 HydrophobicContact CB-CD1 4.35Å; C36-I103 WeakPolarHBondContact SG-CD1 3.31Å; C37-I103 PolarHBondContact O-N 2.79Å; I38-I103 CarbonylContact C-O 3.58Å; I38-I103 WeakPolarHBondContact CA-O 3.25Å; I38-I103 HydrophobicContact CG1-CB 4.32Å; I38-I103 HydrophobicContact CG1-CG2 4.47Å; L39-I103 PolarHBondContact N-O 3.1Å; I103-S105 PolarHBondContact O-N 3.3Å
104V98.3Very high95.4Very high0 Ų037 Ų370%018%0.176CC..EExtended strand (participates in β ladder)trans-84.299.4169.7-174.10000106.9I9 L10 L11 F12 L39 L41 D106 T107 F116I9-V104 HydrophobicContact CG2-CG2 3.87Å; L10-V104 PolarHBondContact O-N 3.49Å; L11-V104 HydrophobicContact CD2-CB 3.88Å; L11-V104 HydrophobicContact CD2-CG2 3.77Å; F12-V104 WeakPolarHBondContact CB-O 3.42Å; F12-V104 PolarHBondContact N-O 3.45Å; L39-V104 HydrophobicContact CB-CG2 4.48Å; L39-V104 CarbonylContact O-C 3.56Å; L39-V104 WeakPolarHBondContact O-CA 3.24Å; L41-V104 HydrophobicContact CD1-CG1 4.18Å; L41-V104 HydrophobicContact CD2-CG1 4.15Å; L41-V104 HydrophobicContact CG-CG1 3.89Å; V104-D106 PolarHBondContact O-N 2.89Å; V104-T107 HydrophobicContact CB-CG2 4.24Å; V104-T107 HydrophobicContact CG1-CG2 3.64Å; V104-F116 HydrophobicContact CG1-CE2 4.14Å; V104-F116 HydrophobicContact CG1-CZ 4.25Å; V104-F116 HydrophobicContact CG2-CE1 3.97Å; V104-F116 HydrophobicContact CG2-CE2 4.14Å; V104-F116 HydrophobicContact CG2-CZ 3.62Å
105S97.4Very high95.5Very high2 Ų236.8 Ų36.81%0.01417%0.174CC..THydrogen-bonded Turntrans-80.7-15.2-161.569.40000114.8F12 K20 L39 I103F12-S105 CarbonylContact O-C 3.56Å; K20-S105 WeakPolarHBondContact CD-O 3.47Å; K20-S105 VanDerWaalsContact CE-O 3.24Å; K20-S105 WeakPolarHBondContact CE-O 3.28Å; K20-S105 PolarHBondContact NZ-O 2.91Å; L39-S105 PolarHBondContact O-N 3.29Å; I103-S105 PolarHBondContact O-N 3.3Å
106D95.2Very high95.8Very high9 Ų929.8 Ų29.85%0.04814%0.144CC..THydrogen-bonded Turntrans-13743.6-168.664.5-13.4000113.8R40 L41 S42 V104 R108R40-D106 WeakPolarHBondContact CA-OD1 3.28Å; L41-D106 PolarHBondContact N-OD1 2.61Å; L41-D106 PolarHBondContact N-OD2 3.41Å; S42-D106 WeakPolarHBondContact CB-OD2 3.15Å; S42-D106 PolarHBondContact N-OD2 3.04Å; S42-D106 PolarHBondContact OG-OD2 3.47Å; V104-D106 PolarHBondContact O-N 2.89Å; D106-R108 PolarHBondContact O-N 3.17Å
107T96.8Very high96.1Very high2 Ų225.9 Ų25.91%0.01212%0.122CC..  trans-65.6134.9167.665.20000109.8L11 F12 S13 L41 V104 D112 L113L11-T107 HydrophobicContact CB-CG2 4.18Å; L11-T107 HydrophobicContact CD2-CG2 4.31Å; F12-T107 PolarHBondContact O-N 3.42Å; F12-T107 PolarHBondContact O-OG1 2.98Å; S13-T107 WeakPolarHBondContact CB-O 3.27Å; L41-T107 HydrophobicContact CD1-CG2 4.26Å; V104-T107 HydrophobicContact CB-CG2 4.24Å; V104-T107 HydrophobicContact CG1-CG2 3.64Å; T107-D112 HydrophobicContact CG2-CB 4.35Å; T107-L113 HydrophobicContact CG2-CD2 4.07Å
108R94.2Very high96.3Very high65 Ų6533.3 Ų33.325%0.24515%0.149CC..  trans-135.6-18.8-171.6-76.5172.6-176.4-85.4-1.6112.8D106 D112 S152 E153D106-R108 PolarHBondContact O-N 3.17Å; R108-D112 PolarHBondContact N-OD2 3.43Å; R108-S152 WeakPolarHBondContact CD-O 3.45Å; R108-S152 WeakPolarHBondContact CG-O 3.5Å; R108-S152 PolarHBondContact NH1-O 2.9Å; R108-E153 IonicContact CZ-OE1 3.95Å; R108-E153 IonicContact NH1-OE1 2.97Å; R108-E153 PolarHBondContact NH1-OE1 2.68Å; R108-E153 IonicContact NH2-OE1 2.74Å
109R93.9Very high96.4Very high9 Ų933.3 Ų33.33%0.03415%0.149CC..SBendtrans-126149.4-176.3-66146.3-16986.34.6110.8E79 R82 S111 D112 L113E79-R109 VanDerWaalsContact CD-NE 3.25Å; E79-R109 IonicContact OE1-CZ 3.94Å; E79-R109 IonicContact OE1-NE 2.89Å; E79-R109 PolarHBondContact OE1-NE 3.21Å; E79-R109 IonicContact OE1-NH2 3.73Å; E79-R109 PolarHBondContact OE1-NH2 2.99Å; E79-R109 WeakPolarHBondContact OE2-CD 3.48Å; E79-R109 IonicContact OE2-CZ 3.07Å; E79-R109 IonicContact OE2-NE 3.06Å; E79-R109 PolarHBondContact OE2-NE 3.33Å; R82-R109 VanDerWaalsContact CZ-CZ 3.47Å; R109-S111 WeakPolarHBondContact CB-OG 3.38Å; R109-S111 PolarHBondContact O-N 3.04Å; R109-D112 PolarHBondContact N-OD2 3Å; R109-D112 VanDerWaalsContact O-CB 3.3Å; R109-D112 WeakPolarHBondContact O-CB 3.32Å; R109-D112 PolarHBondContact O-N 2.96Å; R109-L113 PolarHBondContact O-N 3.31Å
110L94.2Very high96.4Very high60 Ų6032.8 Ų32.831%0.31415%0.146SC..Hα-helixtrans-58.7-33.9174.3-176.461.9000111.5D112 L113 Q114 W117 L156 V160L110-D112 VanDerWaalsContact C-N 3.29Å; L110-D112 PolarHBondContact O-N 2.73Å; L110-L113 PolarHBondContact O-N 3.22Å; L110-L113 VanDerWaalsContact O-N 3.16Å; L110-Q114 HydrophobicContact CD1-CG 4.39Å; L110-Q114 HydrophobicContact CG-CG 4.12Å; L110-Q114 WeakPolarHBondContact O-CB 3.1Å; L110-Q114 VanDerWaalsContact O-CG 3.29Å; L110-Q114 WeakPolarHBondContact O-CG 3.24Å; L110-Q114 PolarHBondContact O-N 3.25Å; L110-W117 HydrophobicContact CD1-CH2 4.2Å; L110-W117 HydrophobicContact CD1-CZ3 4.04Å; L110-L156 HydrophobicContact CB-CD2 4.47Å; L110-V160 HydrophobicContact CD1-CG2 3.94Å
111S94.4Very high96.4Very high30 Ų3035.8 Ų35.821%0.2117%0.165CC..Hα-helixtrans-62.7-3317653.50000113.3R109 W115R109-S111 WeakPolarHBondContact CB-OG 3.38Å; R109-S111 PolarHBondContact O-N 3.04Å; S111-W115 WeakPolarHBondContact O-CB 3.17Å; S111-W115 PolarHBondContact O-N 3.17Å; S111-W115 VanDerWaalsContact O-N 3.1Å
112D95.8Very high96.3Very high1 Ų139.6 Ų39.61%0.00519%0.192CC..Hα-helixtrans-60.6-51.2172.6-55.2-38.2000108.9L41 R82 T107 R108 R109 L110 W115 F116L41-D112 HydrophobicContact CD1-CB 3.94Å; R82-D112 IonicContact NE-OD1 3.05Å; T107-D112 HydrophobicContact CG2-CB 4.35Å; R108-D112 PolarHBondContact N-OD2 3.43Å; R109-D112 PolarHBondContact N-OD2 3Å; R109-D112 VanDerWaalsContact O-CB 3.3Å; R109-D112 WeakPolarHBondContact O-CB 3.32Å; R109-D112 PolarHBondContact O-N 2.96Å; L110-D112 VanDerWaalsContact C-N 3.29Å; L110-D112 PolarHBondContact O-N 2.73Å; D112-W115 PolarHBondContact O-N 3.43Å; D112-F116 VanDerWaalsContact O-CD2 3.26Å; D112-F116 WeakPolarHBondContact O-CD2 3.34Å; D112-F116 PolarHBondContact O-N 3.09Å
113L97.1Very high96.2Very high2 Ų240.5 Ų40.51%0.0120%0.196CC..Hα-helixtrans-64.3-46.3-178.8-55.8-172.9000112.2L11 T107 R109 L110 W115 F116 W117 L156 V160L11-L113 HydrophobicContact CB-CD2 3.82Å; L11-L113 HydrophobicContact CD1-CD2 3.8Å; L11-L113 HydrophobicContact CG-CD2 4.39Å; T107-L113 HydrophobicContact CG2-CD2 4.07Å; R109-L113 PolarHBondContact O-N 3.31Å; L110-L113 PolarHBondContact O-N 3.22Å; L110-L113 VanDerWaalsContact O-N 3.16Å; L113-W115 PolarHBondContact O-N 3.36Å; L113-F116 PolarHBondContact O-N 3.07Å; L113-F116 VanDerWaalsContact O-N 3.12Å; L113-W117 HydrophobicContact CB-CD2 4.22Å; L113-W117 HydrophobicContact CB-CE3 4.22Å; L113-W117 HydrophobicContact CB-CH2 3.83Å; L113-W117 HydrophobicContact CB-CZ2 3.85Å; L113-W117 HydrophobicContact CB-CZ3 4.02Å; L113-W117 HydrophobicContact CD1-CH2 3.99Å; L113-W117 HydrophobicContact CD1-CZ2 3.99Å; L113-W117 VanDerWaalsContact O-CG 3.26Å; L113-W117 PolarHBondContact O-N 2.99Å; L113-L156 HydrophobicContact CD1-CD1 4.42Å; L113-L156 HydrophobicContact CD1-CD2 3.59Å; L113-L156 HydrophobicContact CG-CD2 4.07Å; L113-V160 HydrophobicContact CD1-CB 4.46Å; L113-V160 HydrophobicContact CD1-CG1 3.64Å; L113-V160 HydrophobicContact CD1-CG2 3.9Å
114Q96.4Very high96.2Very high104 Ų10440.8 Ų40.849%0.48620%0.198SC..Hα-helixtrans-57.9-37.7178.5-75.4173.3-19.100112.2L110 W117 R118L110-Q114 HydrophobicContact CD1-CG 4.39Å; L110-Q114 HydrophobicContact CG-CG 4.12Å; L110-Q114 WeakPolarHBondContact O-CB 3.1Å; L110-Q114 VanDerWaalsContact O-CG 3.29Å; L110-Q114 WeakPolarHBondContact O-CG 3.24Å; L110-Q114 PolarHBondContact O-N 3.25Å; Q114-W117 HydrophobicContact CG-CE3 4.19Å; Q114-W117 HydrophobicContact CG-CZ3 4.23Å; Q114-R118 WeakPolarHBondContact O-CB 3.34Å; Q114-R118 PolarHBondContact O-N 2.97Å
115W97.2Very high96.1Very high9 Ų944.4 Ų44.43%0.03421%0.212CC..Hα-helixtrans-63.7-50.6174.9-174.482.7000111.1C90 R91 I94 S111 D112 L113 W117 R118 E119 Y120C90-W115 HydrophobicContact CB-CD2 3.64Å; C90-W115 HydrophobicContact CB-CE3 3.23Å; C90-W115 HydrophobicContact CB-CG 4.44Å; C90-W115 HydrophobicContact CB-CH2 3.88Å; C90-W115 HydrophobicContact CB-CZ2 4.24Å; C90-W115 HydrophobicContact CB-CZ3 3.37Å; R91-W115 HydrophobicContact CG-CH2 4.02Å; R91-W115 HydrophobicContact CG-CZ2 3.39Å; I94-W115 HydrophobicContact CD1-CH2 3.76Å; I94-W115 HydrophobicContact CD1-CZ3 4.35Å; S111-W115 WeakPolarHBondContact O-CB 3.17Å; S111-W115 PolarHBondContact O-N 3.17Å; S111-W115 VanDerWaalsContact O-N 3.1Å; D112-W115 PolarHBondContact O-N 3.43Å; L113-W115 PolarHBondContact O-N 3.36Å; W115-W117 PolarHBondContact O-N 2.74Å; W115-R118 PolarHBondContact O-N 2.91Å; W115-R118 VanDerWaalsContact O-N 3.17Å; W115-E119 HydrophobicContact CD2-CG 3.96Å; W115-E119 HydrophobicContact CE3-CG 4.39Å; W115-E119 HydrophobicContact CG-CG 4.45Å; W115-E119 HydrophobicContact CH2-CG 4.14Å; W115-E119 HydrophobicContact CZ2-CB 4.5Å; W115-E119 HydrophobicContact CZ2-CG 3.65Å; W115-E119 HydrophobicContact CZ3-CG 4.48Å; W115-E119 WeakPolarHBondContact O-CG 3.37Å; W115-E119 PolarHBondContact O-N 3.5Å; W115-Y120 HydrophobicContact CH2-CE2 4.22Å; W115-Y120 HydrophobicContact CZ3-CE2 4.21Å
116F97.8Very high96.2Very high0 Ų044.3 Ų44.30%021%0.211CC..Hα-helixtrans-63.4-39.6178.3-79.4-76.6000113I9 L11 C90 I94 V104 D112 L113 R118 E119 Y120 S124I9-F116 HydrophobicContact CD1-CD1 4.11Å; I9-F116 HydrophobicContact CG2-CD1 4.16Å; I9-F116 HydrophobicContact CG2-CE1 4.28Å; L11-F116 HydrophobicContact CD1-CB 3.66Å; L11-F116 HydrophobicContact CD1-CD2 4.41Å; L11-F116 HydrophobicContact CD1-CG 4.2Å; L11-F116 HydrophobicContact CD2-CB 3.97Å; L11-F116 HydrophobicContact CD2-CD1 4Å; L11-F116 HydrophobicContact CD2-CD2 3.54Å; L11-F116 HydrophobicContact CD2-CE1 4.39Å; L11-F116 HydrophobicContact CD2-CE2 4Å; L11-F116 HydrophobicContact CD2-CG 3.56Å; L11-F116 HydrophobicContact CD2-CZ 4.41Å; L11-F116 HydrophobicContact CG-CB 4.44Å; C90-F116 HydrophobicContact CB-CE2 4.11Å; C90-F116 HydrophobicContact CB-CZ 4.15Å; I94-F116 HydrophobicContact CG2-CE1 3.98Å; I94-F116 HydrophobicContact CG2-CZ 4.14Å; V104-F116 HydrophobicContact CG1-CE2 4.14Å; V104-F116 HydrophobicContact CG1-CZ 4.25Å; V104-F116 HydrophobicContact CG2-CE1 3.97Å; V104-F116 HydrophobicContact CG2-CE2 4.14Å; V104-F116 HydrophobicContact CG2-CZ 3.62Å; D112-F116 VanDerWaalsContact O-CD2 3.26Å; D112-F116 WeakPolarHBondContact O-CD2 3.34Å; D112-F116 PolarHBondContact O-N 3.09Å; L113-F116 PolarHBondContact O-N 3.07Å; L113-F116 VanDerWaalsContact O-N 3.12Å; F116-R118 VanDerWaalsContact C-N 3.28Å; F116-R118 PolarHBondContact O-N 2.89Å; F116-E119 PolarHBondContact O-N 2.96Å; F116-Y120 HydrophobicContact CD1-CD2 4.05Å; F116-Y120 CarbonylContact O-C 3.2Å; F116-Y120 VanDerWaalsContact O-CA 3.31Å; F116-Y120 WeakPolarHBondContact O-CA 3.18Å; F116-Y120 WeakPolarHBondContact O-CB 3.48Å; F116-Y120 PolarHBondContact O-N 3.04Å; F116-S124 PolarHBondContact O-OG 2.93Å; F116-S124 VanDerWaalsContact O-OG 3.13Å
117W97.2Very high96.3Very high86 Ų8643.9 Ų43.933%0.32621%0.209SC..Hα-helixtrans-64-33174.8-65-32.2000112.9L110 L113 Q114 W115 P121 C126 V160L110-W117 HydrophobicContact CD1-CH2 4.2Å; L110-W117 HydrophobicContact CD1-CZ3 4.04Å; L113-W117 HydrophobicContact CB-CD2 4.22Å; L113-W117 HydrophobicContact CB-CE3 4.22Å; L113-W117 HydrophobicContact CB-CH2 3.83Å; L113-W117 HydrophobicContact CB-CZ2 3.85Å; L113-W117 HydrophobicContact CB-CZ3 4.02Å; L113-W117 HydrophobicContact CD1-CH2 3.99Å; L113-W117 HydrophobicContact CD1-CZ2 3.99Å; L113-W117 VanDerWaalsContact O-CG 3.26Å; L113-W117 PolarHBondContact O-N 2.99Å; Q114-W117 HydrophobicContact CG-CE3 4.19Å; Q114-W117 HydrophobicContact CG-CZ3 4.23Å; W115-W117 PolarHBondContact O-N 2.74Å; W117-P121 WeakPolarHBondContact O-CA 3.45Å; W117-P121 VanDerWaalsContact O-CB 3.24Å; W117-P121 WeakPolarHBondContact O-CB 3.41Å; W117-C126 WeakPolarHBondContact CZ2-SG 3.42Å; W117-V160 HydrophobicContact CH2-CG1 4.44Å
118R96.9Very high96.3Very high158 Ų15844.5 Ų44.560%0.59621%0.211SC*.Hα-helixtrans-74.7-45.8177.4-174.3-174.969.1-152.72.3112Q114 W115 F116Q114-R118 WeakPolarHBondContact O-CB 3.34Å; Q114-R118 PolarHBondContact O-N 2.97Å; W115-R118 PolarHBondContact O-N 2.91Å; W115-R118 VanDerWaalsContact O-N 3.17Å; F116-R118 VanDerWaalsContact C-N 3.28Å; F116-R118 PolarHBondContact O-N 2.89Å
119E96.3Very high96.5Very high90 Ų9041.5 Ų41.542%0.42120%0.199SC..Hα-helixtrans-81.1-32.2-176-56.6-58.7139.300112.6W115 F116W115-E119 HydrophobicContact CD2-CG 3.96Å; W115-E119 HydrophobicContact CE3-CG 4.39Å; W115-E119 HydrophobicContact CG-CG 4.45Å; W115-E119 HydrophobicContact CH2-CG 4.14Å; W115-E119 HydrophobicContact CZ2-CB 4.5Å; W115-E119 HydrophobicContact CZ2-CG 3.65Å; W115-E119 HydrophobicContact CZ3-CG 4.48Å; W115-E119 WeakPolarHBondContact O-CG 3.37Å; W115-E119 PolarHBondContact O-N 3.5Å; F116-E119 PolarHBondContact O-N 2.96Å
120Y96.7Very high96.6Very high37 Ų3744.8 Ų44.815%0.14522%0.215CC..SBendtrans-134.261.6-175.8-56.1-77.8000111.6P6 I9 I94 W102 W115 F116 S122 Q123 S124P6-Y120 HydrophobicContact CG-CD1 3.92Å; P6-Y120 HydrophobicContact CG-CE1 3.91Å; I9-Y120 HydrophobicContact CD1-CD1 4Å; I9-Y120 HydrophobicContact CD1-CD2 3.56Å; I9-Y120 HydrophobicContact CD1-CE2 4.23Å; I9-Y120 HydrophobicContact CD1-CG 3.42Å; I9-Y120 VanDerWaalsContact CD1-CG 3.42Å; I94-Y120 HydrophobicContact CD1-CE2 4.01Å; I94-Y120 VanDerWaalsContact CD1-OH 3.26Å; I94-Y120 WeakPolarHBondContact CD1-OH 3.33Å; W102-Y120 HydrophobicContact CZ3-CE2 4.24Å; W115-Y120 HydrophobicContact CH2-CE2 4.22Å; W115-Y120 HydrophobicContact CZ3-CE2 4.21Å; F116-Y120 HydrophobicContact CD1-CD2 4.05Å; F116-Y120 CarbonylContact O-C 3.2Å; F116-Y120 VanDerWaalsContact O-CA 3.31Å; F116-Y120 WeakPolarHBondContact O-CA 3.18Å; F116-Y120 WeakPolarHBondContact O-CB 3.48Å; F116-Y120 PolarHBondContact O-N 3.04Å; Y120-S122 PolarHBondContact O-N 2.96Å; Y120-Q123 VanDerWaalsContact CA-OE1 3.23Å; Y120-Q123 PolarHBondContact O-N 2.88Å; Y120-Q123 PolarHBondContact O-OE1 3.45Å; Y120-S124 VanDerWaalsContact O-CB 3.25Å; Y120-S124 WeakPolarHBondContact O-CB 3.4Å; Y120-S124 PolarHBondContact O-N 3.13Å; Y120-S124 PolarHBondContact O-OG 2.86Å
121P96Very high96.8Very high88 Ų8842.6 Ų42.657%0.57121%0.206SC*.THydrogen-bonded Turntrans-62.8-37.6-170.821.9-32.9000113.8W117W117-P121 WeakPolarHBondContact O-CA 3.45Å; W117-P121 VanDerWaalsContact O-CB 3.24Å; W117-P121 WeakPolarHBondContact O-CB 3.41Å
122S95Very high96.9Very high80 Ų8043.1 Ų43.156%0.55921%0.21SC*.THydrogen-bonded Turntrans-84.2-28.2-176.755.20000112.6Y120 R125Y120-S122 PolarHBondContact O-N 2.96Å; S122-R125 PolarHBondContact O-NH1 2.79Å; S122-R125 PolarHBondContact O-NH2 3.39Å; S122-R125 VanDerWaalsContact O-NH2 3.17Å
123Q96.2Very high96.8Very high19 Ų1948 Ų489%0.08923%0.233CC..THydrogen-bonded Turntrans-89.1-27.7-174.8-54.483-6.600113.4E5 P6 I9 Y120E5-Q123 PolarHBondContact OE1-NE2 3.4Å; P6-Q123 VanDerWaalsContact O-CG 3.31Å; P6-Q123 WeakPolarHBondContact O-CG 3.44Å; I9-Q123 HydrophobicContact CD1-CB 4.47Å; I9-Q123 HydrophobicContact CG1-CB 4.18Å; I9-Q123 PolarHBondContact N-O 3.41Å; Y120-Q123 VanDerWaalsContact CA-OE1 3.23Å; Y120-Q123 PolarHBondContact O-N 2.88Å; Y120-Q123 PolarHBondContact O-OE1 3.45Å
124S97.4Very high96.8Very high5 Ų554.6 Ų54.64%0.03526%0.263CS..EExtended strand (participates in β ladder)trans-76.3129.7-172.2-64.40000112.5F116 Y120F116-S124 PolarHBondContact O-OG 2.93Å; F116-S124 VanDerWaalsContact O-OG 3.13Å; Y120-S124 VanDerWaalsContact O-CB 3.25Å; Y120-S124 WeakPolarHBondContact O-CB 3.4Å; Y120-S124 PolarHBondContact O-N 3.13Å; Y120-S124 PolarHBondContact O-OG 2.86Å
125R97.2Very high96.8Very high77 Ų7750 Ų5029%0.29124%0.243SC..EExtended strand (participates in β ladder)trans-135.2136.8173.3-61.5-69179.6-76.9-6.3111.1L8 I9 L10 L11 S122 D163 W164L8-R125 HydrophobicContact CD1-CG 3.93Å; I9-R125 PolarHBondContact O-N 3.26Å; L10-R125 HydrophobicContact CD2-CB 4.33Å; L11-R125 PolarHBondContact N-O 2.96Å; S122-R125 PolarHBondContact O-NH1 2.79Å; S122-R125 PolarHBondContact O-NH2 3.39Å; S122-R125 VanDerWaalsContact O-NH2 3.17Å; R125-D163 VanDerWaalsContact CA-OD2 3.22Å; R125-D163 WeakPolarHBondContact CA-OD2 3.41Å; R125-D163 HydrophobicContact CB-CB 4.33Å; R125-D163 VanDerWaalsContact CD-CG 3.44Å; R125-D163 VanDerWaalsContact CD-OD1 3.26Å; R125-D163 WeakPolarHBondContact CD-OD1 3.42Å; R125-W164 HydrophobicContact CB-CE3 4.34Å; R125-W164 HydrophobicContact CB-CH2 4.42Å; R125-W164 HydrophobicContact CB-CZ3 3.56Å; R125-W164 HydrophobicContact CG-CH2 4.17Å; R125-W164 HydrophobicContact CG-CZ3 3.78Å
126C97.8Very high96.8Very high0 Ų050.5 Ų50.50%024%0.244CC..EExtended strand (participates in β ladder)trans-93.7128.7-177.5-62.90000111.3W117 F162 D163 W164W117-C126 WeakPolarHBondContact CZ2-SG 3.42Å; C126-F162 HydrophobicContact CB-CD1 3.81Å; C126-F162 HydrophobicContact CB-CE1 4.41Å; C126-D163 PolarHBondContact N-OD2 2.86Å; C126-D163 PolarHBondContact O-N 3.42Å; C126-W164 PolarHBondContact O-N 3.21Å
127V97.7Very high96.7Very high0 Ų057.6 Ų57.60%027%0.271CS..EExtended strand (participates in β ladder)trans-123122.6179.2-170.70000109L10 L11 F12 S13 W164 I166 L183L10-V127 HydrophobicContact CB-CG2 4.43Å; L10-V127 HydrophobicContact CD2-CG2 4.11Å; L11-V127 PolarHBondContact O-N 2.79Å; F12-V127 WeakPolarHBondContact CA-O 3.15Å; F12-V127 HydrophobicContact CD1-CB 3.94Å; F12-V127 HydrophobicContact CD1-CG1 3.87Å; F12-V127 HydrophobicContact CD2-CB 4.27Å; F12-V127 HydrophobicContact CD2-CG2 4.5Å; F12-V127 HydrophobicContact CE1-CB 3.81Å; F12-V127 HydrophobicContact CE1-CG1 3.37Å; F12-V127 HydrophobicContact CE1-CG2 4.49Å; F12-V127 HydrophobicContact CE2-CB 4.17Å; F12-V127 HydrophobicContact CE2-CG1 4.44Å; F12-V127 HydrophobicContact CE2-CG2 4.12Å; F12-V127 HydrophobicContact CG-CB 4.16Å; F12-V127 HydrophobicContact CZ-CB 3.91Å; F12-V127 HydrophobicContact CZ-CG1 3.68Å; F12-V127 HydrophobicContact CZ-CG2 4.08Å; S13-V127 PolarHBondContact N-O 3.26Å; V127-W164 WeakPolarHBondContact CA-O 3.33Å; V127-W164 HydrophobicContact CG1-CB 4.25Å; V127-W164 HydrophobicContact CG2-CE3 4.1Å; V127-I166 HydrophobicContact CG1-CD1 3.6Å; V127-I166 HydrophobicContact CG1-CG1 4.11Å; V127-L183 HydrophobicContact CB-CD1 4.49Å; V127-L183 HydrophobicContact CG1-CD1 3.97Å; V127-L183 HydrophobicContact CG2-CD1 3.72Å
128R97.6Very high96.6Very high15 Ų1560.4 Ų60.46%0.05729%0.288CS..EExtended strand (participates in β ladder)trans-100.9128.8173.9-171.665.4170.5-168-8.9109.8S13 E130 D157 F162 W164 I165 I166S13-R128 WeakPolarHBondContact OG-CD 3.31Å; S13-R128 PolarHBondContact OG-NH1 3.31Å; S13-R128 VanDerWaalsContact OG-NH1 3.13Å; R128-E130 HydrophobicContact CG-CG 3.68Å; R128-D157 IonicContact CZ-OD1 3.85Å; R128-D157 IonicContact NH2-OD1 2.71Å; R128-D157 PolarHBondContact NH2-OD1 2.89Å; R128-F162 HydrophobicContact CB-CB 4.34Å; R128-F162 HydrophobicContact CB-CD1 3.66Å; R128-F162 HydrophobicContact CB-CD2 3.98Å; R128-F162 HydrophobicContact CB-CE1 3.87Å; R128-F162 HydrophobicContact CB-CE2 4.17Å; R128-F162 HydrophobicContact CB-CG 3.71Å; R128-F162 HydrophobicContact CB-CZ 4.12Å; R128-F162 HydrophobicContact CG-CD2 4.45Å; R128-F162 HydrophobicContact CG-CE1 4.43Å; R128-F162 HydrophobicContact CG-CE2 4.25Å; R128-F162 HydrophobicContact CG-CZ 4.25Å; R128-W164 PolarHBondContact N-O 3.45Å; R128-I165 HydrophobicContact CB-CG1 4.3Å; R128-I165 CarbonylContact O-C 3.59Å; R128-I165 WeakPolarHBondContact O-CA 3.12Å; R128-I166 PolarHBondContact O-N 3.42Å
129V97.4Very high96.6Very high1 Ų156.1 Ų56.11%0.00627%0.272CS..EExtended strand (participates in β ladder)trans-101.2121.7168-175.80000108.8F12 S13 G14 K20 V23 I166 N168F12-V129 HydrophobicContact CD1-CG2 3.79Å; F12-V129 HydrophobicContact CE1-CG2 3.99Å; S13-V129 PolarHBondContact O-N 3.47Å; G14-V129 WeakPolarHBondContact CA-O 3.38Å; K20-V129 HydrophobicContact CB-CB 4.18Å; K20-V129 HydrophobicContact CB-CG1 4.49Å; K20-V129 HydrophobicContact CB-CG2 4.38Å; K20-V129 HydrophobicContact CG-CG2 4.33Å; V23-V129 HydrophobicContact CB-CG2 4.26Å; V23-V129 HydrophobicContact CG1-CG2 4.16Å; V23-V129 HydrophobicContact CG2-CG1 4.07Å; V23-V129 HydrophobicContact CG2-CG2 4.47Å; V129-I166 WeakPolarHBondContact CA-O 3.12Å; V129-I166 HydrophobicContact CG2-CB 4.46Å; V129-N168 HydrophobicContact CG1-CB 4.31Å
130E96.9Very high96.5Very high78 Ų7854.5 Ų54.536%0.36428%0.279SS..EExtended strand (participates in β ladder)trans-119151.5-179.8-59.3-168.3151.800110.4R128 I165 I166 N168R128-E130 HydrophobicContact CG-CG 3.68Å; E130-I165 HydrophobicContact CG-CG2 3.9Å; E130-I165 WeakPolarHBondContact OE2-CG2 3.49Å; E130-I166 PolarHBondContact N-O 3.28Å; E130-N168 PolarHBondContact O-N 3.42Å
131A97.1Very high96.4Very high15 Ų1553.5 Ų53.512%0.12428%0.275CS..  trans-146.9144.6165.300000106.8T135 R136 N168 E169A131-T135 HydrophobicContact CB-CG2 4.22Å; A131-R136 HydrophobicContact CB-CG 3.94Å; A131-R136 WeakPolarHBondContact O-CD 3.25Å; A131-N168 WeakPolarHBondContact CB-O 3.19Å; A131-E169 WeakPolarHBondContact CA-OE1 3.44Å
132S96.4Very high96.3Very high41 Ų4156.8 Ų56.829%0.28728%0.283SS..  trans-54.5155.5173.966.50000111.9E134 T135 R136 E169S132-E134 PolarHBondContact O-N 3.44Å; S132-T135 PolarHBondContact O-N 2.82Å; S132-T135 WeakPolarHBondContact OG-CB 3.37Å; S132-T135 PolarHBondContact OG-N 3.4Å; S132-T135 VanDerWaalsContact OG-N 3.1Å; S132-T135 PolarHBondContact OG-OG1 3.47Å; S132-T135 VanDerWaalsContact OG-OG1 3.05Å; S132-R136 WeakPolarHBondContact O-CB 3.48Å; S132-R136 VanDerWaalsContact O-CG 3.24Å; S132-R136 WeakPolarHBondContact O-CG 3.45Å; S132-R136 PolarHBondContact O-N 3.42Å; S132-E169 WeakPolarHBondContact CB-OE2 3.49Å; S132-E169 PolarHBondContact N-OE1 3.06Å; S132-E169 PolarHBondContact N-OE2 3.13Å; S132-E169 PolarHBondContact OG-OE2 3.37Å
133E95.1Very high96.2Very high103 Ų10358.1 Ų58.148%0.48128%0.279SS..Hα-helixtrans-57.7-36.7172.6-76.1-163.9-168.300111.9R136 R137 W141E133-R136 PolarHBondContact O-N 3.47Å; E133-R137 WeakPolarHBondContact O-CB 3.49Å; E133-R137 VanDerWaalsContact O-CG 3.23Å; E133-R137 WeakPolarHBondContact O-CG 3.47Å; E133-R137 PolarHBondContact O-N 3.47Å; E133-R137 IonicContact OE2-CZ 2.78Å; E133-R137 IonicContact OE2-NE 3.88Å; E133-R137 IonicContact OE2-NH2 3.83Å; E133-R137 PolarHBondContact OE2-NH2 2.82Å; E133-W141 HydrophobicContact CB-CZ3 4.19Å; E133-W141 HydrophobicContact CG-CH2 4.3Å; E133-W141 HydrophobicContact CG-CZ3 3.92Å
134E96.2Very high96Very high141 Ų14160 Ų6066%0.65929%0.291SS*.Hα-helixtrans-58.5-56.7176.4-178.7172-162.200110.9S132 R136 R137 E138S132-E134 PolarHBondContact O-N 3.44Å; E134-R136 VanDerWaalsContact C-N 3.26Å; E134-R136 PolarHBondContact O-N 3.25Å; E134-R137 WeakPolarHBondContact O-CA 3.47Å; E134-R137 WeakPolarHBondContact O-CB 3.36Å; E134-R137 PolarHBondContact O-N 3.49Å; E134-E138 WeakPolarHBondContact O-CG 3.43Å; E134-E138 PolarHBondContact O-N 3.31Å
135T96.4Very high95.6Very high8 Ų865 Ų655%0.04932%0.322CS..Hα-helixtrans-59.7-36.6176.9-62.20000112.4A131 S132 E138 R139 E169A131-T135 HydrophobicContact CB-CG2 4.22Å; S132-T135 PolarHBondContact O-N 2.82Å; S132-T135 WeakPolarHBondContact OG-CB 3.37Å; S132-T135 PolarHBondContact OG-N 3.4Å; S132-T135 VanDerWaalsContact OG-N 3.1Å; S132-T135 PolarHBondContact OG-OG1 3.47Å; S132-T135 VanDerWaalsContact OG-OG1 3.05Å; T135-E138 PolarHBondContact O-N 3.01Å; T135-R139 VanDerWaalsContact CG2-NH2 3.27Å; T135-R139 WeakPolarHBondContact O-CD 3.37Å; T135-R139 VanDerWaalsContact O-CG 3.3Å; T135-R139 WeakPolarHBondContact O-CG 3.5Å; T135-R139 PolarHBondContact O-N 2.71Å; T135-E169 PolarHBondContact OG1-OE2 2.98Å; T135-E169 VanDerWaalsContact OG1-OE2 3.05Å
136R96.8Very high95.1Very high19 Ų1963.9 Ų63.97%0.07234%0.335CS..Hα-helixtrans-64.9-43.1175.1-69.617271.4-154.5-1.6110.6R16 K17 A131 S132 E133 E134 R139 G140 W141 D148R16-R136 VanDerWaalsContact O-CZ 3.3Å; R16-R136 PolarHBondContact O-NE 3.28Å; R16-R136 PolarHBondContact O-NH2 2.98Å; K17-R136 HydrophobicContact CB-CB 4.32Å; K17-R136 HydrophobicContact CB-CG 4.41Å; A131-R136 HydrophobicContact CB-CG 3.94Å; A131-R136 WeakPolarHBondContact O-CD 3.25Å; S132-R136 WeakPolarHBondContact O-CB 3.48Å; S132-R136 VanDerWaalsContact O-CG 3.24Å; S132-R136 WeakPolarHBondContact O-CG 3.45Å; S132-R136 PolarHBondContact O-N 3.42Å; E133-R136 PolarHBondContact O-N 3.47Å; E134-R136 VanDerWaalsContact C-N 3.26Å; E134-R136 PolarHBondContact O-N 3.25Å; R136-R139 CarbonylContact O-C 3.48Å; R136-R139 WeakPolarHBondContact O-CA 3.5Å; R136-R139 WeakPolarHBondContact O-CB 3.43Å; R136-R139 PolarHBondContact O-N 2.97Å; R136-G140 PolarHBondContact O-N 2.79Å; R136-W141 HydrophobicContact CB-CB 3.73Å; R136-W141 HydrophobicContact CB-CD2 4.17Å; R136-W141 HydrophobicContact CB-CE3 4.1Å; R136-W141 HydrophobicContact CB-CG 4.03Å; R136-W141 WeakPolarHBondContact O-CB 3.5Å; R136-W141 PolarHBondContact O-N 3.48Å; R136-D148 IonicContact NH2-OD1 2.79Å
137R96.3Very high94.5Very high149 Ų14966 Ų6656%0.56235%0.345SS*.Hα-helixtrans-62.8-40.6177.1-73.7174.2-167.4177.27.1111.8E133 E134 R139 G140 W141E133-R137 WeakPolarHBondContact O-CB 3.49Å; E133-R137 VanDerWaalsContact O-CG 3.23Å; E133-R137 WeakPolarHBondContact O-CG 3.47Å; E133-R137 PolarHBondContact O-N 3.47Å; E133-R137 IonicContact OE2-CZ 2.78Å; E133-R137 IonicContact OE2-NE 3.88Å; E133-R137 IonicContact OE2-NH2 3.83Å; E133-R137 PolarHBondContact OE2-NH2 2.82Å; E134-R137 WeakPolarHBondContact O-CA 3.47Å; E134-R137 WeakPolarHBondContact O-CB 3.36Å; E134-R137 PolarHBondContact O-N 3.49Å; R137-R139 PolarHBondContact O-N 2.75Å; R137-G140 WeakPolarHBondContact O-CA 3.44Å; R137-G140 PolarHBondContact O-N 2.88Å; R137-W141 WeakPolarHBondContact CA-O 3.45Å; R137-W141 HydrophobicContact CG-CE3 3.93Å; R137-W141 HydrophobicContact CG-CZ3 4.44Å; R137-W141 WeakPolarHBondContact CG-O 3.45Å
138E96Very high94.1Very high144 Ų14466.5 Ų66.567%0.67335%0.348SS*.Hα-helixtrans-58.2-30.7172.5-68.6177.9157.500112.4E134 T135 G140E134-E138 WeakPolarHBondContact O-CG 3.43Å; E134-E138 PolarHBondContact O-N 3.31Å; T135-E138 PolarHBondContact O-N 3.01Å; E138-G140 PolarHBondContact O-N 3.04Å
139R95.3Very high93.7Very high69 Ų6969.5 Ų69.526%0.2637%0.365SS..THydrogen-bonded Turntrans-85.113.1174.6-62.3165.6-176.7171.13.5113.3K17 S18 T135 R136 R137 N168K17-R139 HydrophobicContact CB-CB 4.32Å; K17-R139 HydrophobicContact CD-CB 4.39Å; K17-R139 WeakPolarHBondContact CD-O 3.49Å; K17-R139 WeakPolarHBondContact CE-O 3.36Å; K17-R139 PolarHBondContact NZ-O 2.63Å; K17-R139 VanDerWaalsContact O-CD 3.25Å; K17-R139 WeakPolarHBondContact O-CD 3.33Å; K17-R139 PolarHBondContact O-NH1 3.48Å; S18-R139 PolarHBondContact O-NH1 3.14Å; T135-R139 VanDerWaalsContact CG2-NH2 3.27Å; T135-R139 WeakPolarHBondContact O-CD 3.37Å; T135-R139 VanDerWaalsContact O-CG 3.3Å; T135-R139 WeakPolarHBondContact O-CG 3.5Å; T135-R139 PolarHBondContact O-N 2.71Å; R136-R139 CarbonylContact O-C 3.48Å; R136-R139 WeakPolarHBondContact O-CA 3.5Å; R136-R139 WeakPolarHBondContact O-CB 3.43Å; R136-R139 PolarHBondContact O-N 2.97Å; R137-R139 PolarHBondContact O-N 2.75Å; R139-N168 PolarHBondContact NH1-ND2 2.92Å; R139-N168 PolarHBondContact NH1-O 2.9Å; R139-N168 PolarHBondContact NH2-ND2 3.33Å; R139-N168 PolarHBondContact NH2-O 3.45Å; R139-N168 PolarHBondContact NH2-OD1 3.01Å
140G94.9Very high93.3Very high56 Ų5670.8 Ų70.858%0.57738%0.376SS*.THydrogen-bonded Turntrans72.232.1-177.900000113.3R136 R137 E138R136-G140 PolarHBondContact O-N 2.79Å; R137-G140 WeakPolarHBondContact O-CA 3.44Å; R137-G140 PolarHBondContact O-N 2.88Å; E138-G140 PolarHBondContact O-N 3.04Å
141W95.1Very high92.9Very high16 Ų1672.6 Ų72.66%0.06139%0.385CS..  trans-78.8126.7166.2-177.369.6000110K17 E133 R136 R137 F143 D148K17-W141 HydrophobicContact CB-CB 3.95Å; K17-W141 HydrophobicContact CB-CG 4.49Å; K17-W141 HydrophobicContact CG-CB 3.81Å; K17-W141 HydrophobicContact CG-CG 4.4Å; E133-W141 HydrophobicContact CB-CZ3 4.19Å; E133-W141 HydrophobicContact CG-CH2 4.3Å; E133-W141 HydrophobicContact CG-CZ3 3.92Å; R136-W141 HydrophobicContact CB-CB 3.73Å; R136-W141 HydrophobicContact CB-CD2 4.17Å; R136-W141 HydrophobicContact CB-CE3 4.1Å; R136-W141 HydrophobicContact CB-CG 4.03Å; R136-W141 WeakPolarHBondContact O-CB 3.5Å; R136-W141 PolarHBondContact O-N 3.48Å; R137-W141 WeakPolarHBondContact CA-O 3.45Å; R137-W141 HydrophobicContact CG-CE3 3.93Å; R137-W141 HydrophobicContact CG-CZ3 4.44Å; R137-W141 WeakPolarHBondContact CG-O 3.45Å; W141-F143 HydrophobicContact CH2-CB 4.07Å; W141-F143 HydrophobicContact CH2-CD2 4.38Å; W141-F143 HydrophobicContact CZ2-CB 4Å; W141-F143 HydrophobicContact CZ2-CD2 4.05Å; W141-D148 HydrophobicContact CZ2-CB 4.47Å; W141-D148 PolarHBondContact NE1-OD1 2.78Å
142E94.1Very high92.3Very high156 Ų15672.2 Ų72.273%0.72938%0.381SS*.  trans-124139.4163.7-172.8173.7-172.800107.3R16 T144R16-E142 PolarHBondContact NH2-O 3.12Å; R16-E142 VanDerWaalsContact NH2-O 3.08Å; E142-T144 PolarHBondContact O-N 3.24Å; E142-T144 PolarHBondContact O-OG1 3.48Å
143F93.5Very high92Very high108 Ų10870.8 Ų70.847%0.47437%0.37SS..  trans-63.9126.2178.3178.4-92.4000109.5W141 D148 D149W141-F143 HydrophobicContact CH2-CB 4.07Å; W141-F143 HydrophobicContact CH2-CD2 4.38Å; W141-F143 HydrophobicContact CZ2-CB 4Å; W141-F143 HydrophobicContact CZ2-CD2 4.05Å; F143-D148 HydrophobicContact CD2-CB 3.73Å; F143-D148 HydrophobicContact CE2-CB 3.8Å; F143-D149 HydrophobicContact CE2-CB 4.36Å; F143-D149 HydrophobicContact CZ-CB 4.04Å
144T90.3Very high91.9Very high58 Ų5867.7 Ų67.736%0.35636%0.359SS..  trans-121.9112.6177-48.70000109.6E142 I147 D148E142-T144 PolarHBondContact O-N 3.24Å; E142-T144 PolarHBondContact O-OG1 3.48Å; T144-I147 HydrophobicContact CG2-CD1 3.7Å; T144-I147 HydrophobicContact CG2-CG1 4.02Å; T144-I147 PolarHBondContact O-N 3.06Å; T144-D148 WeakPolarHBondContact CB-OD2 3.12Å; T144-D148 PolarHBondContact N-OD2 3.47Å; T144-D148 PolarHBondContact O-N 3.35Å
145T90.2Very high91.6Very high111 Ų11162 Ų6268%0.68134%0.339SS*.THydrogen-bonded Turntrans-56.5137.5173.8-58.10000110.9I147T145-I147 PolarHBondContact O-N 3.42Å
146G86Confident91.6Very high54 Ų5461.8 Ų61.856%0.55734%0.337SS*.THydrogen-bonded Turntrans80.9-4.6-17400000114.4D149G146-D149 VanDerWaalsContact CA-OD1 3.25Å; G146-D149 WeakPolarHBondContact CA-OD1 3.48Å; G146-D149 PolarHBondContact N-OD1 2.63Å
147I86.2Confident91.3Very high44 Ų4464.2 Ų64.223%0.22635%0.351CS..THydrogen-bonded Turntrans-120.4-59174.5-49-178.8000110.6T144 T145 D149 A150 E153T144-I147 HydrophobicContact CG2-CD1 3.7Å; T144-I147 HydrophobicContact CG2-CG1 4.02Å; T144-I147 PolarHBondContact O-N 3.06Å; T145-I147 PolarHBondContact O-N 3.42Å; I147-D149 VanDerWaalsContact C-N 3.32Å; I147-D149 PolarHBondContact N-OD1 3.2Å; I147-D149 PolarHBondContact O-N 2.86Å; I147-A150 WeakPolarHBondContact O-CB 3.47Å; I147-A150 PolarHBondContact O-N 2.87Å; I147-E153 WeakPolarHBondContact O-CG 3.5Å
148D88.9Confident91.1Very high10 Ų1065.5 Ų65.55%0.05336%0.364CS..THydrogen-bonded Turntrans-79.9-14.6-173.3-67.7-81.5000113.6R16 R136 W141 F143 T144 C154R16-D148 IonicContact CZ-OD1 3.89Å; R16-D148 IonicContact CZ-OD2 3.33Å; R16-D148 VanDerWaalsContact NH1-CG 3.31Å; R16-D148 IonicContact NH1-OD1 3.67Å; R16-D148 PolarHBondContact NH1-OD1 2.97Å; R16-D148 IonicContact NH1-OD2 3.18Å; R16-D148 PolarHBondContact NH1-OD2 3.46Å; R16-D148 IonicContact NH2-OD1 3.98Å; R16-D148 PolarHBondContact NH2-OD1 2.91Å; R16-D148 IonicContact NH2-OD2 3.41Å; R16-D148 PolarHBondContact NH2-OD2 3.19Å; R136-D148 IonicContact NH2-OD1 2.79Å; W141-D148 HydrophobicContact CZ2-CB 4.47Å; W141-D148 PolarHBondContact NE1-OD1 2.78Å; F143-D148 HydrophobicContact CD2-CB 3.73Å; F143-D148 HydrophobicContact CE2-CB 3.8Å; T144-D148 WeakPolarHBondContact CB-OD2 3.12Å; T144-D148 PolarHBondContact N-OD2 3.47Å; T144-D148 PolarHBondContact O-N 3.35Å; D148-C154 PolarHBondContact O-SG 2.81Å
149D89.8Confident90.7Very high79 Ų7962 Ų6242%0.42237%0.367SS..THydrogen-bonded Turntrans-105.8-1.1172.556.21000112.8F143 G146 I147F143-D149 HydrophobicContact CE2-CB 4.36Å; F143-D149 HydrophobicContact CZ-CB 4.04Å; G146-D149 VanDerWaalsContact CA-OD1 3.25Å; G146-D149 WeakPolarHBondContact CA-OD1 3.48Å; G146-D149 PolarHBondContact N-OD1 2.63Å; I147-D149 VanDerWaalsContact C-N 3.32Å; I147-D149 PolarHBondContact N-OD1 3.2Å; I147-D149 PolarHBondContact O-N 2.86Å
150A88.4Confident90.6Very high28 Ų2859.6 Ų59.623%0.23136%0.36CS..SBendtrans-76.6156177.800000111.8I147 S152 E153 C154I147-A150 WeakPolarHBondContact O-CB 3.47Å; I147-A150 PolarHBondContact O-N 2.87Å; A150-S152 PolarHBondContact O-N 3.19Å; A150-E153 PolarHBondContact O-N 3.42Å; A150-C154 PolarHBondContact O-N 3.31Å
151E87.3Confident90.6Very high116 Ų11664.3 Ų64.354%0.54237%0.371SS..Hα-helixtrans-53-33.8176.4-176.7176.8-159.100112.5E153 C154 G155E151-E153 PolarHBondContact O-N 3.24Å; E151-C154 PolarHBondContact O-N 3Å; E151-G155 WeakPolarHBondContact O-CA 3.35Å; E151-G155 PolarHBondContact O-N 3.36Å
152S84.9Confident90.6Very high7 Ų765.8 Ų65.85%0.04938%0.378CS..Hα-helixtrans-61.1-19.3178.174.70000114.5R108 A150R108-S152 WeakPolarHBondContact CD-O 3.45Å; R108-S152 WeakPolarHBondContact CG-O 3.5Å; R108-S152 PolarHBondContact NH1-O 2.9Å; A150-S152 PolarHBondContact O-N 3.19Å
153E90.4Very high90.7Very high10 Ų1062 Ų625%0.04736%0.363CS..Hα-helixtrans-114.9-22.8177.5-68.1-65.8137.900113.1K15 R16 R108 I147 A150 E151K15-E153 WeakPolarHBondContact CA-OE2 3.25Å; K15-E153 PolarHBondContact NZ-O 2.78Å; R16-E153 PolarHBondContact N-OE2 3.18Å; R108-E153 IonicContact CZ-OE1 3.95Å; R108-E153 IonicContact NH1-OE1 2.97Å; R108-E153 PolarHBondContact NH1-OE1 2.68Å; R108-E153 IonicContact NH2-OE1 2.74Å; I147-E153 WeakPolarHBondContact O-CG 3.5Å; A150-E153 PolarHBondContact O-N 3.42Å; E151-E153 PolarHBondContact O-N 3.24Å
154C92.1Very high90.8Very high39 Ų3960 Ų6026%0.26435%0.353SS..Hα-helixtrans-112.2-6.7-175.6-59.80000114.6K15 D148 A150 E151 L156 D157K15-C154 PolarHBondContact NZ-SG 3.2Å; D148-C154 PolarHBondContact O-SG 2.81Å; A150-C154 PolarHBondContact O-N 3.31Å; E151-C154 PolarHBondContact O-N 3Å; C154-L156 PolarHBondContact O-N 3.48Å; C154-D157 WeakPolarHBondContact CA-OD2 3.37Å; C154-D157 WeakPolarHBondContact CB-OD2 3.42Å; C154-D157 WeakPolarHBondContact O-CB 3.17Å; C154-D157 PolarHBondContact O-N 3.22Å
155G91.6Very high91.1Very high22 Ų2261.4 Ų61.423%0.22736%0.357CS..THydrogen-bonded Turntrans-64.3-4.9-171.800000115.8E151E151-G155 WeakPolarHBondContact O-CA 3.35Å; E151-G155 PolarHBondContact O-N 3.36Å
156L95.1Very high91.4Very high2 Ų256.4 Ų56.41%0.0133%0.326CS..THydrogen-bonded Turntrans-128.719.7176.9-61.7174.7000112.1S13 L110 L113 C154 Q158 V160 F162S13-L156 VanDerWaalsContact CB-CD1 3.42Å; L110-L156 HydrophobicContact CB-CD2 4.47Å; L113-L156 HydrophobicContact CD1-CD1 4.42Å; L113-L156 HydrophobicContact CD1-CD2 3.59Å; L113-L156 HydrophobicContact CG-CD2 4.07Å; C154-L156 PolarHBondContact O-N 3.48Å; L156-Q158 VanDerWaalsContact C-N 3.29Å; L156-V160 HydrophobicContact CD2-CG2 3.76Å; L156-F162 HydrophobicContact CB-CZ 4.38Å
157D92Very high91.8Very high71 Ų7159.2 Ų59.238%0.3832%0.323SS..SBendtrans-76.3-19.6177.3-71.2-2.5000112.5K15 R128 C154K15-D157 VanDerWaalsContact CE-OD1 3.26Å; K15-D157 WeakPolarHBondContact CE-OD1 3.49Å; K15-D157 WeakPolarHBondContact CE-OD2 3.19Å; K15-D157 VanDerWaalsContact NZ-CG 3.27Å; K15-D157 IonicContact NZ-OD1 2.89Å; K15-D157 PolarHBondContact NZ-OD1 2.74Å; K15-D157 IonicContact NZ-OD2 2.77Å; K15-D157 PolarHBondContact NZ-OD2 3.26Å; R128-D157 IonicContact CZ-OD1 3.85Å; R128-D157 IonicContact NH2-OD1 2.71Å; R128-D157 PolarHBondContact NH2-OD1 2.89Å; C154-D157 WeakPolarHBondContact CA-OD2 3.37Å; C154-D157 WeakPolarHBondContact CB-OD2 3.42Å; C154-D157 WeakPolarHBondContact O-CB 3.17Å; C154-D157 PolarHBondContact O-N 3.22Å
158Q90.5Very high92.3Very high175 Ų17557.6 Ų57.682%0.81832%0.315SS*.SBendtrans-141.6158.3-179.4-60.1-177.613.100110.5L156 V160L156-Q158 VanDerWaalsContact C-N 3.29Å; Q158-V160 VanDerWaalsContact C-N 3.32Å; Q158-V160 PolarHBondContact O-N 3.07Å
159G88.6Confident92.6Very high72 Ų7260.3 Ų60.374%0.74233%0.327SS*.SBendtrans74.519.217300000114.9
160V93.4Very high92.4Very high18 Ų1859.3 Ų59.311%0.10934%0.336CS..  trans-133.4123.9178-175.90000109L110 L113 W117 L156 Q158 F162L110-V160 HydrophobicContact CD1-CG2 3.94Å; L113-V160 HydrophobicContact CD1-CB 4.46Å; L113-V160 HydrophobicContact CD1-CG1 3.64Å; L113-V160 HydrophobicContact CD1-CG2 3.9Å; W117-V160 HydrophobicContact CH2-CG1 4.44Å; L156-V160 HydrophobicContact CD2-CG2 3.76Å; Q158-V160 VanDerWaalsContact C-N 3.32Å; Q158-V160 PolarHBondContact O-N 3.07Å; V160-F162 HydrophobicContact CB-CE1 4.38Å; V160-F162 HydrophobicContact CB-CE2 4.03Å; V160-F162 HydrophobicContact CB-CZ 3.91Å; V160-F162 HydrophobicContact CG1-CD1 4Å; V160-F162 HydrophobicContact CG1-CD2 4.38Å; V160-F162 HydrophobicContact CG1-CE1 3.67Å; V160-F162 HydrophobicContact CG1-CE2 4.08Å; V160-F162 HydrophobicContact CG1-CG 4.34Å; V160-F162 HydrophobicContact CG1-CZ 3.71Å
161D94Very high92.5Very high154 Ų15461.9 Ų61.982%0.82435%0.345SS*.  trans-87.6113.2167.7-64.8-41.2000108.2
162F96.1Very high92.5Very high47 Ų4758.3 Ų58.321%0.20634%0.34CS..  trans-86.5127.4178.4-64.6-77.3000110.2S13 C126 R128 L156 V160 W164 I165S13-F162 WeakPolarHBondContact OG-CE1 3.16Å; C126-F162 HydrophobicContact CB-CD1 3.81Å; C126-F162 HydrophobicContact CB-CE1 4.41Å; R128-F162 HydrophobicContact CB-CB 4.34Å; R128-F162 HydrophobicContact CB-CD1 3.66Å; R128-F162 HydrophobicContact CB-CD2 3.98Å; R128-F162 HydrophobicContact CB-CE1 3.87Å; R128-F162 HydrophobicContact CB-CE2 4.17Å; R128-F162 HydrophobicContact CB-CG 3.71Å; R128-F162 HydrophobicContact CB-CZ 4.12Å; R128-F162 HydrophobicContact CG-CD2 4.45Å; R128-F162 HydrophobicContact CG-CE1 4.43Å; R128-F162 HydrophobicContact CG-CE2 4.25Å; R128-F162 HydrophobicContact CG-CZ 4.25Å; L156-F162 HydrophobicContact CB-CZ 4.38Å; V160-F162 HydrophobicContact CB-CE1 4.38Å; V160-F162 HydrophobicContact CB-CE2 4.03Å; V160-F162 HydrophobicContact CB-CZ 3.91Å; V160-F162 HydrophobicContact CG1-CD1 4Å; V160-F162 HydrophobicContact CG1-CD2 4.38Å; V160-F162 HydrophobicContact CG1-CE1 3.67Å; V160-F162 HydrophobicContact CG1-CE2 4.08Å; V160-F162 HydrophobicContact CG1-CG 4.34Å; V160-F162 HydrophobicContact CG1-CZ 3.71Å; F162-W164 PolarHBondContact O-N 2.91Å; F162-I165 HydrophobicContact CB-CG1 4.08Å
163D95.8Very high92.7Very high77 Ų7762.4 Ų62.441%0.41237%0.368SS..SBendtrans-62.7-34.5173-61-87.2000111.1R125 C126R125-D163 VanDerWaalsContact CA-OD2 3.22Å; R125-D163 WeakPolarHBondContact CA-OD2 3.41Å; R125-D163 HydrophobicContact CB-CB 4.33Å; R125-D163 VanDerWaalsContact CD-CG 3.44Å; R125-D163 VanDerWaalsContact CD-OD1 3.26Å; R125-D163 WeakPolarHBondContact CD-OD1 3.42Å; C126-D163 PolarHBondContact N-OD2 2.86Å; C126-D163 PolarHBondContact O-N 3.42Å
164W95.7Very high92.7Very high67 Ų6765.9 Ų65.925%0.25438%0.384SS..EExtended strand (participates in β ladder)trans-140.1140.9174.6-63.9-79.8000112.7L10 R125 C126 V127 R128 F162 I186L10-W164 HydrophobicContact CD2-CZ3 4.47Å; R125-W164 HydrophobicContact CB-CE3 4.34Å; R125-W164 HydrophobicContact CB-CH2 4.42Å; R125-W164 HydrophobicContact CB-CZ3 3.56Å; R125-W164 HydrophobicContact CG-CH2 4.17Å; R125-W164 HydrophobicContact CG-CZ3 3.78Å; C126-W164 PolarHBondContact O-N 3.21Å; V127-W164 WeakPolarHBondContact CA-O 3.33Å; V127-W164 HydrophobicContact CG1-CB 4.25Å; V127-W164 HydrophobicContact CG2-CE3 4.1Å; R128-W164 PolarHBondContact N-O 3.45Å; F162-W164 PolarHBondContact O-N 2.91Å; W164-I186 HydrophobicContact CH2-CD1 3.75Å; W164-I186 HydrophobicContact CZ2-CD1 3.31Å
165I95.8Very high92.7Very high86 Ų8664.2 Ų64.244%0.44137%0.373SS..EExtended strand (participates in β ladder)trans-117.6116.9168.6-56.6178.1000107.8R128 E130 F162R128-I165 HydrophobicContact CB-CG1 4.3Å; R128-I165 CarbonylContact O-C 3.59Å; R128-I165 WeakPolarHBondContact O-CA 3.12Å; E130-I165 HydrophobicContact CG-CG2 3.9Å; E130-I165 WeakPolarHBondContact OE2-CG2 3.49Å; F162-I165 HydrophobicContact CB-CG1 4.08Å
166I95.9Very high92.7Very high6 Ų665.4 Ų65.43%0.03137%0.372CS..EExtended strand (participates in β ladder)trans-99.8117.3178.5-61.2170.5000108.1F12 V23 V127 R128 V129 E130 L175 L179 L183F12-I166 HydrophobicContact CE1-CD1 4.08Å; V23-I166 HydrophobicContact CG1-CD1 3.81Å; V23-I166 HydrophobicContact CG1-CG2 4.46Å; V23-I166 HydrophobicContact CG2-CG2 4.47Å; V127-I166 HydrophobicContact CG1-CD1 3.6Å; V127-I166 HydrophobicContact CG1-CG1 4.11Å; R128-I166 PolarHBondContact O-N 3.42Å; V129-I166 WeakPolarHBondContact CA-O 3.12Å; V129-I166 HydrophobicContact CG2-CB 4.46Å; E130-I166 PolarHBondContact N-O 3.28Å; I166-L175 HydrophobicContact CG2-CD1 3.46Å; I166-L175 VanDerWaalsContact CG2-CD1 3.46Å; I166-L179 HydrophobicContact CD1-CD2 3.77Å; I166-L183 HydrophobicContact CD1-CD1 4.31Å
167K96.1Very high92.5Very high114 Ų11471.6 Ų71.650%0.49640%0.401SS..EExtended strand (participates in β ladder)trans-90.8115.1175.2-62.5-175.1179.8-1770109.8E169 Q178K167-E169 HydrophobicContact CB-CG 4.5Å; K167-Q178 PolarHBondContact O-NE2 3.03Å
168N96Very high92.6Very high10 Ų1070.9 Ų70.95%0.05340%0.396CS..  trans-108.973.5-179.6-177.716.1000110.6S18 G19 V129 E130 A131 R139 G170S18-N168 WeakPolarHBondContact O-CB 3.29Å; S18-N168 PolarHBondContact O-ND2 3.4Å; G19-N168 WeakPolarHBondContact CA-ND2 3.4Å; V129-N168 HydrophobicContact CG1-CB 4.31Å; E130-N168 PolarHBondContact O-N 3.42Å; A131-N168 WeakPolarHBondContact CB-O 3.19Å; R139-N168 PolarHBondContact NH1-ND2 2.92Å; R139-N168 PolarHBondContact NH1-O 2.9Å; R139-N168 PolarHBondContact NH2-ND2 3.33Å; R139-N168 PolarHBondContact NH2-O 3.45Å; R139-N168 PolarHBondContact NH2-OD1 3.01Å; N168-G170 VanDerWaalsContact C-N 3.26Å; N168-G170 PolarHBondContact O-N 3.5Å
169E95Very high92.6Very high67 Ų6762.6 Ų62.631%0.31336%0.357SS..SBendtrans-86.413.3-178.7-57.6-57.5142.600113.3A131 S132 T135 K167A131-E169 WeakPolarHBondContact CA-OE1 3.44Å; S132-E169 WeakPolarHBondContact CB-OE2 3.49Å; S132-E169 PolarHBondContact N-OE1 3.06Å; S132-E169 PolarHBondContact N-OE2 3.13Å; S132-E169 PolarHBondContact OG-OE2 3.37Å; T135-E169 PolarHBondContact OG1-OE2 2.98Å; T135-E169 VanDerWaalsContact OG1-OE2 3.05Å; K167-E169 HydrophobicContact CB-CG 4.5Å
170G86.7Confident92.6Very high58 Ų5861.9 Ų61.960%0.59834%0.344SS*.SBendtrans89.3-6.9177.800000115.6N168 G172N168-G170 VanDerWaalsContact C-N 3.26Å; N168-G170 PolarHBondContact O-N 3.5Å; G170-G172 PolarHBondContact O-N 2.94Å
171D89.6Confident92Very high82 Ų8266.3 Ų66.344%0.43937%0.371SS..  trans-82.6107.3168.4-173.3-22.5000110.6S173 Q174 L175D171-S173 VanDerWaalsContact C-N 3.31Å; D171-S173 PolarHBondContact O-N 3.05Å; D171-S173 WeakPolarHBondContact OD1-CA 3.32Å; D171-S173 WeakPolarHBondContact OD1-CB 3.26Å; D171-S173 PolarHBondContact OD1-N 3.26Å; D171-Q174 HydrophobicContact CB-CB 3.94Å; D171-Q174 PolarHBondContact O-N 2.9Å; D171-Q174 PolarHBondContact OD1-N 2.96Å; D171-L175 WeakPolarHBondContact O-CB 3.42Å; D171-L175 PolarHBondContact O-N 2.87Å
172G87.3Confident91.4Very high41 Ų4159.6 Ų59.642%0.42334%0.339SS..Hα-helixtrans-62.4-33.7178.600000113.8G170 L175 E176G170-G172 PolarHBondContact O-N 2.94Å; G172-L175 PolarHBondContact O-N 2.99Å; G172-E176 WeakPolarHBondContact O-CB 3.01Å; G172-E176 VanDerWaalsContact O-CG 3.27Å; G172-E176 WeakPolarHBondContact O-CG 3.41Å; G172-E176 PolarHBondContact O-N 2.69Å
173S88.9Confident91.1Very high92 Ų9257.6 Ų57.664%0.64333%0.33SS*.Hα-helixtrans-71.9-43.3-178.6-520000110.7D171 L175 E176 E177D171-S173 VanDerWaalsContact C-N 3.31Å; D171-S173 PolarHBondContact O-N 3.05Å; D171-S173 WeakPolarHBondContact OD1-CA 3.32Å; D171-S173 WeakPolarHBondContact OD1-CB 3.26Å; D171-S173 PolarHBondContact OD1-N 3.26Å; S173-L175 VanDerWaalsContact C-N 3.32Å; S173-L175 PolarHBondContact O-N 3.36Å; S173-E176 PolarHBondContact O-N 2.87Å; S173-E177 PolarHBondContact O-N 3.07Å
174Q90.4Very high90.9Very high84 Ų8454.2 Ų54.239%0.39331%0.312SS..Hα-helixtrans-64.2-38.3175.2-169.3-174.220.600111.9D171 Q178D171-Q174 HydrophobicContact CB-CB 3.94Å; D171-Q174 PolarHBondContact O-N 2.9Å; D171-Q174 PolarHBondContact OD1-N 2.96Å; Q174-Q178 WeakPolarHBondContact O-CG 3.39Å; Q174-Q178 PolarHBondContact O-N 2.77Å; Q174-Q178 PolarHBondContact O-NE2 3.46Å
175L92.3Very high90.7Very high3 Ų353.6 Ų53.62%0.01632%0.318CS..Hα-helixtrans-64.3-45.3175.3179.161.8000111.2Y22 V23 L26 I166 D171 G172 S173 E177 Q178 L179Y22-L175 HydrophobicContact CD1-CD2 4.12Å; Y22-L175 HydrophobicContact CE1-CD2 3.6Å; V23-L175 HydrophobicContact CG2-CD1 4.13Å; V23-L175 HydrophobicContact CG2-CD2 4.3Å; L26-L175 HydrophobicContact CD2-CD2 4.33Å; I166-L175 HydrophobicContact CG2-CD1 3.46Å; I166-L175 VanDerWaalsContact CG2-CD1 3.46Å; D171-L175 WeakPolarHBondContact O-CB 3.42Å; D171-L175 PolarHBondContact O-N 2.87Å; G172-L175 PolarHBondContact O-N 2.99Å; S173-L175 VanDerWaalsContact C-N 3.32Å; S173-L175 PolarHBondContact O-N 3.36Å; L175-E177 VanDerWaalsContact C-N 3.31Å; L175-E177 PolarHBondContact O-N 3.21Å; L175-Q178 PolarHBondContact O-N 2.89Å; L175-L179 HydrophobicContact CD1-CD1 4.46Å; L175-L179 HydrophobicContact CD1-CG 4.35Å; L175-L179 HydrophobicContact CG-CD1 4.29Å; L175-L179 WeakPolarHBondContact O-CG 3.43Å; L175-L179 PolarHBondContact O-N 2.89Å
176E90.9Very high90.5Very high47 Ų4752 Ų5222%0.2231%0.31CS..Hα-helixtrans-61.1-41.3177.9-75.6-63178.800112.8R30 G172 S173 L179 A180R30-E176 IonicContact CZ-OE1 2.61Å; R30-E176 VanDerWaalsContact CZ-OE1 3.22Å; R30-E176 IonicContact CZ-OE2 3.29Å; R30-E176 VanDerWaalsContact NH1-CD 3.31Å; R30-E176 IonicContact NH1-OE1 3.22Å; R30-E176 PolarHBondContact NH1-OE1 2.75Å; R30-E176 IonicContact NH1-OE2 3.33Å; R30-E176 PolarHBondContact NH1-OE2 2.89Å; R30-E176 VanDerWaalsContact NH2-CD 3.25Å; R30-E176 IonicContact NH2-OE1 3.37Å; R30-E176 PolarHBondContact NH2-OE1 3.1Å; R30-E176 IonicContact NH2-OE2 2.62Å; R30-E176 PolarHBondContact NH2-OE2 3.19Å; G172-E176 WeakPolarHBondContact O-CB 3.01Å; G172-E176 VanDerWaalsContact O-CG 3.27Å; G172-E176 WeakPolarHBondContact O-CG 3.41Å; G172-E176 PolarHBondContact O-N 2.69Å; S173-E176 PolarHBondContact O-N 2.87Å; E176-L179 PolarHBondContact O-N 2.77Å; E176-A180 VanDerWaalsContact O-CB 3.27Å; E176-A180 WeakPolarHBondContact O-CB 3.3Å; E176-A180 PolarHBondContact O-N 3.18Å
177E91.6Very high90.3Very high133 Ų13351.8 Ų51.862%0.62131%0.308SS*.Hα-helixtrans-60.2-50.7174-171.8177.4-173.700110.7S173 L175 L179 A180 T181S173-E177 PolarHBondContact O-N 3.07Å; L175-E177 VanDerWaalsContact C-N 3.31Å; L175-E177 PolarHBondContact O-N 3.21Å; E177-L179 PolarHBondContact O-N 3.41Å; E177-A180 PolarHBondContact O-N 3.08Å; E177-A180 VanDerWaalsContact O-N 3.1Å; E177-T181 PolarHBondContact O-N 3.24Å; E177-T181 PolarHBondContact O-OG1 3.38Å
178Q92.9Very high90.2Very high56 Ų5651 Ų5126%0.26231%0.305SS..Hα-helixtrans-55.6-39.4177.4-75.1174.587.200112.9K167 Q174 L175K167-Q178 PolarHBondContact O-NE2 3.03Å; Q174-Q178 WeakPolarHBondContact O-CG 3.39Å; Q174-Q178 PolarHBondContact O-N 2.77Å; Q174-Q178 PolarHBondContact O-NE2 3.46Å; L175-Q178 PolarHBondContact O-N 2.89Å
179L92.1Very high90.1Very high0 Ų056 Ų560%033%0.328CS..Iπ-helixtrans-70.9-41.5177.8-67.7-179.6000112.2V23 L26 I27 I166 L175 E176 E177 L184V23-L179 HydrophobicContact CG1-CD2 4.16Å; L26-L179 HydrophobicContact CD2-CD1 3.55Å; L26-L179 HydrophobicContact CG-CD1 4.04Å; I27-L179 HydrophobicContact CD1-CD2 3.84Å; I27-L179 HydrophobicContact CG1-CD1 4.29Å; I27-L179 HydrophobicContact CG1-CD2 3.86Å; I166-L179 HydrophobicContact CD1-CD2 3.77Å; L175-L179 HydrophobicContact CD1-CD1 4.46Å; L175-L179 HydrophobicContact CD1-CG 4.35Å; L175-L179 HydrophobicContact CG-CD1 4.29Å; L175-L179 WeakPolarHBondContact O-CG 3.43Å; L175-L179 PolarHBondContact O-N 2.89Å; E176-L179 PolarHBondContact O-N 2.77Å; E177-L179 PolarHBondContact O-N 3.41Å; L179-L184 HydrophobicContact CB-CD1 3.83Å; L179-L184 HydrophobicContact CB-CG 4.19Å; L179-L184 VanDerWaalsContact O-CB 3.27Å; L179-L184 WeakPolarHBondContact O-CB 3.46Å; L179-L184 WeakPolarHBondContact O-CG 3.39Å; L179-L184 PolarHBondContact O-N 2.82Å
180A89Confident89.9Confident57 Ų5755.7 Ų55.747%0.47133%0.326SS..Iπ-helixtrans-69-41.8-177.800000112.7E176 E177 G182E176-A180 VanDerWaalsContact O-CB 3.27Å; E176-A180 WeakPolarHBondContact O-CB 3.3Å; E176-A180 PolarHBondContact O-N 3.18Å; E177-A180 PolarHBondContact O-N 3.08Å; E177-A180 VanDerWaalsContact O-N 3.1Å; A180-G182 PolarHBondContact O-N 3.02Å; A180-G182 VanDerWaalsContact O-N 3.13Å
181T80.1Confident90Very high112 Ų11254.3 Ų54.369%0.68731%0.309SS*.Iπ-helixtrans-79.78.1-169.6-32.10000114.1E177E177-T181 PolarHBondContact O-N 3.24Å; E177-T181 PolarHBondContact O-OG1 3.38Å
182G81.8Confident90Very high13 Ų1358.5 Ų58.513%0.13432%0.323CS..Iπ-helixtrans-161.3-7917700000113.2A180 L184 S185 I186A180-G182 PolarHBondContact O-N 3.02Å; A180-G182 VanDerWaalsContact O-N 3.13Å; G182-L184 PolarHBondContact O-N 3.26Å; G182-S185 PolarHBondContact O-N 3.32Å; G182-S185 VanDerWaalsContact O-N 3.1Å; G182-I186 WeakPolarHBondContact O-CG1 3.46Å; G182-I186 PolarHBondContact O-N 2.92Å
183L88.5Confident89.8Confident5 Ų560.8 Ų60.83%0.02632%0.323CS..Iπ-helixtrans-58.7-46.5-167.7-173.4154.2000112.7L10 F12 I27 V127 I166 A187L10-L183 HydrophobicContact CD1-CD1 4.19Å; L10-L183 HydrophobicContact CD1-CD2 3.69Å; L10-L183 HydrophobicContact CD1-CG 4.01Å; L10-L183 HydrophobicContact CD2-CD1 4.29Å; L10-L183 HydrophobicContact CD2-CG 4.3Å; F12-L183 HydrophobicContact CE2-CD1 4.42Å; F12-L183 HydrophobicContact CZ-CD1 3.79Å; I27-L183 HydrophobicContact CD1-CD1 4.23Å; I27-L183 HydrophobicContact CD1-CD2 3.68Å; I27-L183 HydrophobicContact CG1-CD2 4.06Å; I27-L183 HydrophobicContact CG2-CD2 3.83Å; V127-L183 HydrophobicContact CB-CD1 4.49Å; V127-L183 HydrophobicContact CG1-CD1 3.97Å; V127-L183 HydrophobicContact CG2-CD1 3.72Å; I166-L183 HydrophobicContact CD1-CD1 4.31Å; L183-A187 WeakPolarHBondContact O-CB 3.24Å; L183-A187 PolarHBondContact O-N 3.35Å
184L92.2Very high88.5Confident6 Ų666.8 Ų66.83%0.03135%0.347CS..Hα-helixtrans-69.5-33.1178.6-71.2177000112.8I27 R30 L31 L179 G182 K188I27-L184 HydrophobicContact CB-CD2 4.37Å; I27-L184 HydrophobicContact CG1-CD2 4.36Å; I27-L184 HydrophobicContact CG2-CD2 3.88Å; R30-L184 HydrophobicContact CB-CD1 4.18Å; R30-L184 HydrophobicContact CB-CD2 3.97Å; R30-L184 HydrophobicContact CG-CD1 4.24Å; L31-L184 HydrophobicContact CD2-CD2 4.26Å; L31-L184 HydrophobicContact CG-CD2 4.22Å; L179-L184 HydrophobicContact CB-CD1 3.83Å; L179-L184 HydrophobicContact CB-CG 4.19Å; L179-L184 VanDerWaalsContact O-CB 3.27Å; L179-L184 WeakPolarHBondContact O-CB 3.46Å; L179-L184 WeakPolarHBondContact O-CG 3.39Å; L179-L184 PolarHBondContact O-N 2.82Å; G182-L184 PolarHBondContact O-N 3.26Å; L184-K188 WeakPolarHBondContact O-CB 3.4Å; L184-K188 WeakPolarHBondContact O-CD 3.12Å; L184-K188 WeakPolarHBondContact O-CG 3.25Å; L184-K188 PolarHBondContact O-N 3.05Å
185S90.8Very high88.4Confident53 Ų5366 Ų6637%0.37135%0.345SS..Hα-helixtrans-64.3-51.2176.3-162.80000110.4G182 A187 K188 E189G182-S185 PolarHBondContact O-N 3.32Å; G182-S185 VanDerWaalsContact O-N 3.1Å; S185-A187 PolarHBondContact O-N 3.1Å; S185-K188 PolarHBondContact O-N 3.05Å; S185-E189 WeakPolarHBondContact O-CG 3.47Å; S185-E189 PolarHBondContact O-N 3.46Å; S185-E189 PolarHBondContact OG-OE1 2.93Å
186I91.9Very high88.2Confident54 Ų5469.3 Ų69.328%0.27736%0.363SS..Hα-helixtrans-62.5-43.7-179.3-67.2167.8000110.9L8 W164 G182 K188 E189 K190L8-I186 HydrophobicContact CD2-CG2 4.25Å; W164-I186 HydrophobicContact CH2-CD1 3.75Å; W164-I186 HydrophobicContact CZ2-CD1 3.31Å; G182-I186 WeakPolarHBondContact O-CG1 3.46Å; G182-I186 PolarHBondContact O-N 2.92Å; I186-K188 VanDerWaalsContact C-N 3.33Å; I186-K188 PolarHBondContact O-N 2.69Å; I186-E189 PolarHBondContact O-N 3.47Å; I186-K190 HydrophobicContact CG2-CG 4.26Å; I186-K190 WeakPolarHBondContact O-CB 3.49Å; I186-K190 WeakPolarHBondContact O-CG 3.48Å; I186-K190 PolarHBondContact O-N 3.05Å
187A93.2Very high88Confident0 Ų070.5 Ų70.50%037%0.371CS..Hα-helixtrans-62.2-40.6177.500000112.1L8 L31 I101 L183 S185 A191L8-A187 HydrophobicContact CD2-CB 3.93Å; L31-A187 HydrophobicContact CD1-CB 3.83Å; L31-A187 HydrophobicContact CD2-CB 3.89Å; I101-A187 HydrophobicContact CG2-CB 4.4Å; L183-A187 WeakPolarHBondContact O-CB 3.24Å; L183-A187 PolarHBondContact O-N 3.35Å; S185-A187 PolarHBondContact O-N 3.1Å; A187-A191 VanDerWaalsContact O-CB 3.31Å; A187-A191 WeakPolarHBondContact O-CB 3.23Å; A187-A191 PolarHBondContact O-N 3.22Å
188K92.9Very high87.8Confident99 Ų9966.8 Ų66.843%0.4336%0.356SS..Hα-helixtrans-69.7-34.1177-74.6172.8-178.2177.20113.1L31 L184 S185 I186 K192L31-K188 HydrophobicContact CD2-CG 3.76Å; L184-K188 WeakPolarHBondContact O-CB 3.4Å; L184-K188 WeakPolarHBondContact O-CD 3.12Å; L184-K188 WeakPolarHBondContact O-CG 3.25Å; L184-K188 PolarHBondContact O-N 3.05Å; S185-K188 PolarHBondContact O-N 3.05Å; I186-K188 VanDerWaalsContact C-N 3.33Å; I186-K188 PolarHBondContact O-N 2.69Å; K188-K192 WeakPolarHBondContact O-CG 3.42Å
189E93.1Very high87.5Confident113 Ų11367.5 Ų67.553%0.52836%0.362SS..Hα-helixtrans-68-51.5173.9-75.4168.1-15800110.4S185 I186 A191 K192 E193S185-E189 WeakPolarHBondContact O-CG 3.47Å; S185-E189 PolarHBondContact O-N 3.46Å; S185-E189 PolarHBondContact OG-OE1 2.93Å; I186-E189 PolarHBondContact O-N 3.47Å; E189-A191 VanDerWaalsContact C-N 3.25Å; E189-A191 PolarHBondContact O-N 3.31Å; E189-K192 PolarHBondContact O-N 3.24Å; E189-E193 PolarHBondContact O-N 2.94Å
190K92Very high87.2Confident62 Ų6272 Ų7227%0.2739%0.386SS..Hα-helixtrans-58.6-35.7178-74.3-73.1169-146.90113.2K7 L8 I101 I186 K192 E193K7-K190 HydrophobicContact CB-CB 4.35Å; K7-K190 WeakPolarHBondContact CD-O 3.37Å; L8-K190 HydrophobicContact CB-CB 4.23Å; L8-K190 HydrophobicContact CB-CG 4.31Å; I101-K190 HydrophobicContact CD1-CB 3.96Å; I186-K190 HydrophobicContact CG2-CG 4.26Å; I186-K190 WeakPolarHBondContact O-CB 3.49Å; I186-K190 WeakPolarHBondContact O-CG 3.48Å; I186-K190 PolarHBondContact O-N 3.05Å; K190-K192 PolarHBondContact O-N 2.68Å; K190-E193 WeakPolarHBondContact CD-OE2 3.5Å; K190-E193 WeakPolarHBondContact CE-OE1 3.43Å; K190-E193 IonicContact NZ-OE1 2.69Å; K190-E193 PolarHBondContact NZ-OE1 3.31Å; K190-E193 IonicContact NZ-OE2 3.24Å; K190-E193 PolarHBondContact NZ-OE2 2.79Å; K190-E193 PolarHBondContact O-N 3.49Å
191A89.3Confident87.1Confident29 Ų2973.1 Ų73.124%0.2438%0.38CS..THydrogen-bonded Turntrans-64.7-21.4176.300000114V35 I101 A187 E189V35-A191 HydrophobicContact CG1-CB 3.47Å; V35-A191 VanDerWaalsContact CG1-CB 3.47Å; I101-A191 HydrophobicContact CD1-CB 4.35Å; I101-A191 HydrophobicContact CG1-CB 4.25Å; A187-A191 VanDerWaalsContact O-CB 3.31Å; A187-A191 WeakPolarHBondContact O-CB 3.23Å; A187-A191 PolarHBondContact O-N 3.22Å; E189-A191 VanDerWaalsContact C-N 3.25Å; E189-A191 PolarHBondContact O-N 3.31Å
192K88.4Confident87.6Confident169 Ų16970.1 Ų70.174%0.73536%0.356SS*.THydrogen-bonded Turntrans-101.8-11.2-177.4-65.4173.1-176.1177.80114.2K188 E189 K190K188-K192 WeakPolarHBondContact O-CG 3.42Å; E189-K192 PolarHBondContact O-N 3.24Å; K190-K192 PolarHBondContact O-N 2.68Å
193E84Confident88.1Confident90 Ų9074.8 Ų74.842%0.42137%0.374SS..  trans-59.3138.9169.7-66.3176.7-17700107.3K7 E189 K190K7-E193 PolarHBondContact NZ-O 2.81Å; E189-E193 PolarHBondContact O-N 2.94Å; K190-E193 WeakPolarHBondContact CD-OE2 3.5Å; K190-E193 WeakPolarHBondContact CE-OE1 3.43Å; K190-E193 IonicContact NZ-OE1 2.69Å; K190-E193 PolarHBondContact NZ-OE1 3.31Å; K190-E193 IonicContact NZ-OE2 3.24Å; K190-E193 PolarHBondContact NZ-OE2 2.79Å; K190-E193 PolarHBondContact O-N 3.49Å
194D60.7Low88Confident218 Ų21881.2 Ų81.2100%1.16641%0.406SS*.  trans-77.70179.8-76-43.7000111.1K7K7-D194 PolarHBondContact NZ-OXT 2.58Å

Retrieved 194 of 194 residues in 103 ms (Link to these results)

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