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Nucleoside diphosphate kinase

Catalyzes the phosphorylation of ribonucleosides and deoxyribonucleoside diphosphates, other than ATP, into the corresponding triphosphates with ATP as the major phosphate donor. The ATP gamma phosphate is transferred to the nucleoside diphosphate beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Through the catalyzed exchange of gamma-phosphate between di- and triphosphonucleosides participates in regulation of intracellular nucleotide homeostasis. Inhibits granulocyte differentiation. May be required for ciliary function during renal development. Independently of its kinase activity, facilitates mitochondrial tethering prior to membrane fusion through its direct membrane-binding and hexamerization. Implicated in repair of both single- and double-stranded breaks in DNA through its association with the ribonucleotide reductase complex (RNR complex) via its interaction with the histone acetyltransferase KAT5, this interaction enables recruitment of NME3 at DNA damage sites where it plays a role in the repair of DNA, independently of its kinase activity.

AlphaFold DB (Q13232), UniProt , Accession A0A096NKW8, Species PAPAN (Papio anubis, Olive baboon), Gene NME3, Length 169 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
1M52.5Low50.3Low198 Ų198109 Ų10998%0.97560%0.597SS**  0-36.50-87.6-162.260.900114.1C3 L4 V5M1-C3 PolarHBondContact O-N 3.38Å; M1-L4 PolarHBondContact O-N 3.29Å; M1-V5 PolarHBondContact O-N 3.47Å
2I51.8Low50.2Low135 Ų135109.3 Ų109.369%0.69260%0.597SS**Hα-helixtrans-61.7-41.9-180-64.7168.8000112.8L4 V5 L6I2-L4 VanDerWaalsContact C-N 3.29Å; I2-L4 PolarHBondContact O-N 3.25Å; I2-V5 PolarHBondContact O-N 3.09Å; I2-L6 HydrophobicContact CG2-CD1 3.97Å; I2-L6 HydrophobicContact CG2-CG 4.45Å; I2-L6 PolarHBondContact O-N 3.26Å; I2-L6 VanDerWaalsContact O-N 3.09Å
3C47.6Very low49.9Very low105 Ų105111.9 Ų111.971%0.70960%0.599SS**Hα-helixtrans-59.9-36.2177.7-67.60000113.5M1 T7M1-C3 PolarHBondContact O-N 3.38Å; C3-T7 PolarHBondContact O-N 3.29Å; C3-T7 PolarHBondContact O-OG1 3.11Å
4L51.3Low49.7Very low118 Ų118112.4 Ų112.462%0.61861%0.611SS**Hα-helixtrans-69.7-39.7-179.8-166.575.5000111.5M1 I2 T7 I8M1-L4 PolarHBondContact O-N 3.29Å; I2-L4 VanDerWaalsContact C-N 3.29Å; I2-L4 PolarHBondContact O-N 3.25Å; L4-T7 WeakPolarHBondContact CA-OG1 3.32Å; L4-T7 PolarHBondContact O-N 3.36Å; L4-T7 PolarHBondContact O-OG1 3.05Å; L4-I8 HydrophobicContact CG-CD1 4.47Å; L4-I8 WeakPolarHBondContact O-CG1 3.42Å; L4-I8 PolarHBondContact O-N 3.45Å; L4-I8 VanDerWaalsContact O-N 3.11Å
5V52.2Low49.6Very low68 Ų68109.7 Ų109.741%0.41261%0.61SS.*Hα-helixtrans-67.2-41.6177.5-178.50000110.6M1 I2 T7 I8 F9M1-V5 PolarHBondContact O-N 3.47Å; I2-V5 PolarHBondContact O-N 3.09Å; V5-T7 VanDerWaalsContact C-N 3.34Å; V5-T7 PolarHBondContact O-N 2.64Å; V5-I8 PolarHBondContact O-N 3.36Å; V5-F9 HydrophobicContact CG1-CD2 3.95Å; V5-F9 HydrophobicContact CG1-CE2 3.93Å; V5-F9 WeakPolarHBondContact O-CD2 3.34Å; V5-F9 PolarHBondContact O-N 3.12Å; V5-F9 VanDerWaalsContact O-N 3.16Å
6L51.8Low49.8Very low114 Ų114105.9 Ų105.960%0.59760%0.597SS**Hα-helixtrans-65.4-34.2175.6-69.1172000112.8I2 A10I2-L6 HydrophobicContact CG2-CD1 3.97Å; I2-L6 HydrophobicContact CG2-CG 4.45Å; I2-L6 PolarHBondContact O-N 3.26Å; I2-L6 VanDerWaalsContact O-N 3.09Å; L6-A10 VanDerWaalsContact O-CB 3.28Å; L6-A10 WeakPolarHBondContact O-CB 3.43Å; L6-A10 PolarHBondContact O-N 3.04Å
7T52.6Low50.6Low64 Ų64102.5 Ų102.539%0.39358%0.581SS.*Hα-helixtrans-68.4-38.8175.430000112C3 L4 V5 A10 N11C3-T7 PolarHBondContact O-N 3.29Å; C3-T7 PolarHBondContact O-OG1 3.11Å; L4-T7 WeakPolarHBondContact CA-OG1 3.32Å; L4-T7 PolarHBondContact O-N 3.36Å; L4-T7 PolarHBondContact O-OG1 3.05Å; V5-T7 VanDerWaalsContact C-N 3.34Å; V5-T7 PolarHBondContact O-N 2.64Å; T7-A10 PolarHBondContact O-N 3.16Å; T7-N11 WeakPolarHBondContact O-CB 3.28Å; T7-N11 PolarHBondContact O-N 3.41Å; T7-N11 PolarHBondContact O-ND2 2.94Å; T7-N11 VanDerWaalsContact O-ND2 3.12Å
8I50.5Low51.5Low89 Ų89102.2 Ų102.246%0.45658%0.582SS.*Hα-helixtrans-61.8-46.5176.5-67.8165.4000110.2L4 V5 N11 L12L4-I8 HydrophobicContact CG-CD1 4.47Å; L4-I8 WeakPolarHBondContact O-CG1 3.42Å; L4-I8 PolarHBondContact O-N 3.45Å; L4-I8 VanDerWaalsContact O-N 3.11Å; V5-I8 PolarHBondContact O-N 3.36Å; I8-N11 PolarHBondContact O-N 3.15Å; I8-L12 HydrophobicContact CG2-CD1 3.8Å; I8-L12 WeakPolarHBondContact O-CD1 3.4Å; I8-L12 PolarHBondContact O-N 3.32Å; I8-L12 VanDerWaalsContact O-N 3.15Å
9F45Very low53.1Low126 Ų12698.4 Ų98.455%0.55357%0.568SS**Hα-helixtrans-69.3-36.9178.4-81.7-76.8000113.7V5 N11 L12 F13V5-F9 HydrophobicContact CG1-CD2 3.95Å; V5-F9 HydrophobicContact CG1-CE2 3.93Å; V5-F9 WeakPolarHBondContact O-CD2 3.34Å; V5-F9 PolarHBondContact O-N 3.12Å; V5-F9 VanDerWaalsContact O-N 3.16Å; F9-N11 VanDerWaalsContact C-N 3.28Å; F9-N11 PolarHBondContact O-N 3.45Å; F9-L12 PolarHBondContact O-N 3.17Å; F9-F13 PolarHBondContact O-N 3.26Å; F9-F13 VanDerWaalsContact O-N 3.17Å
10A50.8Low54.8Low65 Ų6595.3 Ų95.354%0.53755%0.554SS.*Hα-helixtrans-66.1-28.9175.200000113L6 T7L6-A10 VanDerWaalsContact O-CB 3.28Å; L6-A10 WeakPolarHBondContact O-CB 3.43Å; L6-A10 PolarHBondContact O-N 3.04Å; T7-A10 PolarHBondContact O-N 3.16Å
11N47.7Very low56.5Low117 Ų11796.3 Ų96.363%0.62655%0.553SS**Hα-helixtrans-79.9-26.6175-71.3-27.7000113T7 I8 F9T7-N11 WeakPolarHBondContact O-CB 3.28Å; T7-N11 PolarHBondContact O-N 3.41Å; T7-N11 PolarHBondContact O-ND2 2.94Å; T7-N11 VanDerWaalsContact O-ND2 3.12Å; I8-N11 PolarHBondContact O-N 3.15Å; F9-N11 VanDerWaalsContact C-N 3.28Å; F9-N11 PolarHBondContact O-N 3.45Å
12L49.2Very low58.6Low113 Ų11387.9 Ų87.959%0.59251%0.512SS*.Hα-helixtrans-80.2-27.4179.3-88.5152.3000113I8 F9I8-L12 HydrophobicContact CG2-CD1 3.8Å; I8-L12 WeakPolarHBondContact O-CD1 3.4Å; I8-L12 PolarHBondContact O-N 3.32Å; I8-L12 VanDerWaalsContact O-N 3.15Å; F9-L12 PolarHBondContact O-N 3.17Å
13F46.2Very low60.8Low143 Ų14384.1 Ų84.163%0.62749%0.489SS*.  trans-130.9101.5175.8-63.9-87.3000108.6F9 A15F9-F13 PolarHBondContact O-N 3.26Å; F9-F13 VanDerWaalsContact O-N 3.17Å; F13-A15 PolarHBondContact O-N 2.71Å
14P47.2Very low63.2Low118 Ų11879.2 Ų79.277%0.76646%0.456SS*.  trans-68.770.1155.630.8-30.4000106.3A16P14-A16 PolarHBondContact O-N 2.87Å
15A48Very low65.5Low73 Ų7373.6 Ų73.660%0.60343%0.426SS*.  trans-48.3115.5159.200000103.8F13 C17F13-A15 PolarHBondContact O-N 2.71Å; A15-C17 PolarHBondContact O-N 3.14Å; A15-C17 PolarHBondContact O-SG 3.36Å; A15-C17 VanDerWaalsContact O-SG 3.42Å
16A53Low67.7Low48 Ų4870.3 Ų70.340%0.39741%0.406SS..  trans-35.4105.9175.900000107.2P14 T18P14-A16 PolarHBondContact O-N 2.87Å; A16-T18 HydrophobicContact CB-CG2 4.37Å; A16-T18 WeakPolarHBondContact O-CG2 2.95Å; A16-T18 PolarHBondContact O-N 2.94Å
17C62.2Low69.9Low48 Ų4865 Ų6532%0.32438%0.378SS..  trans-68.2109.5-175.6-52.10000105A15 H21 E22A15-C17 PolarHBondContact O-N 3.14Å; A15-C17 PolarHBondContact O-SG 3.36Å; A15-C17 VanDerWaalsContact O-SG 3.42Å; C17-H21 VanDerWaalsContact CB-C 3.5Å; C17-H21 HydrophobicContact CB-CB 3.78Å; C17-H21 WeakPolarHBondContact CB-O 3.4Å; C17-E22 WeakPolarHBondContact O-CA 3.39Å
18T68.3Low72.2Confident97 Ų9761.9 Ų61.960%0.59536%0.36SS*.  trans-113.8167-178.1530000109.4A16 A20 H21A16-T18 HydrophobicContact CB-CG2 4.37Å; A16-T18 WeakPolarHBondContact O-CG2 2.95Å; A16-T18 PolarHBondContact O-N 2.94Å; T18-A20 PolarHBondContact O-N 3.44Å; T18-H21 PolarHBondContact O-N 2.94Å; T18-H21 VanDerWaalsContact O-N 3.15Å
19G81.5Confident74.5Confident31 Ų3158.3 Ų58.332%0.3234%0.341SS..G310 helixtrans60.4-137.1-177.700000111.4H21 E22 G97 L98G19-H21 PolarHBondContact O-N 3.23Å; G19-E22 WeakPolarHBondContact O-CB 3.36Å; G19-E22 PolarHBondContact O-N 3.27Å; G19-G97 CarbonylContact O-C 3.58Å; G19-L98 WeakPolarHBondContact O-CA 3.47Å
20A85.8Confident77Confident35 Ų3552.3 Ų52.329%0.28932%0.315SS..G310 helixtrans-61.5-7.9178.300000114.7T18 Q96 Y168T18-A20 PolarHBondContact O-N 3.44Å; A20-Q96 PolarHBondContact O-NE2 2.98Å; A20-Y168 HydrophobicContact CB-CD1 3.88Å; A20-Y168 HydrophobicContact CB-CE1 3.77Å; A20-Y168 HydrophobicContact CB-CE2 4.46Å; A20-Y168 HydrophobicContact CB-CG 4.27Å
21H90.7Very high79.3Confident117 Ų11750 Ų5054%0.54229%0.293SS..G310 helixtrans-98.5-9.3176.6-59.6-63.7000113.7C17 T18 G19 R23 Q96C17-H21 VanDerWaalsContact CB-C 3.5Å; C17-H21 HydrophobicContact CB-CB 3.78Å; C17-H21 WeakPolarHBondContact CB-O 3.4Å; T18-H21 PolarHBondContact O-N 2.94Å; T18-H21 VanDerWaalsContact O-N 3.15Å; G19-H21 PolarHBondContact O-N 3.23Å; H21-R23 PolarHBondContact O-N 3.42Å; H21-Q96 WeakPolarHBondContact O-CG 3.42Å
22E96.9Very high81.7Confident21 Ų2144.4 Ų44.410%0.09826%0.263CS..  trans-53.1140.8176-174.2-175.710300110.9C17 G19 Q96 G97 D99 V100 V101 V140C17-E22 WeakPolarHBondContact O-CA 3.39Å; G19-E22 WeakPolarHBondContact O-CB 3.36Å; G19-E22 PolarHBondContact O-N 3.27Å; E22-Q96 CarbonylContact O-C 3.54Å; E22-Q96 WeakPolarHBondContact O-CA 3.42Å; E22-Q96 VanDerWaalsContact O-CG 3.3Å; E22-Q96 WeakPolarHBondContact O-CG 3.38Å; E22-G97 PolarHBondContact O-N 3.43Å; E22-D99 VanDerWaalsContact OE1-C 3.29Å; E22-V100 HydrophobicContact CB-CG1 4.11Å; E22-V100 HydrophobicContact CG-CG1 3.89Å; E22-V100 WeakPolarHBondContact O-CG1 3.5Å; E22-V100 PolarHBondContact OE1-N 2.6Å; E22-V101 HydrophobicContact CG-CG2 4.32Å; E22-V101 WeakPolarHBondContact OE1-CB 3.49Å; E22-V101 WeakPolarHBondContact OE1-CG2 3.44Å; E22-V101 PolarHBondContact OE1-N 3.41Å; E22-V140 HydrophobicContact CG-CG2 4.41Å; E22-V140 WeakPolarHBondContact OE2-CG2 3.43Å
23R98.3Very high84.1Confident57 Ų5740.3 Ų40.322%0.21524%0.243CC..EExtended strand (participates in β ladder)trans-123.3145.3179.8-67.1177.4-179.5172.9-1.4111H21 V94 W95 Q96 A143 I147H21-R23 PolarHBondContact O-N 3.42Å; R23-V94 HydrophobicContact CB-CG1 4.12Å; R23-V94 HydrophobicContact CG-CG1 4.4Å; R23-W95 CarbonylContact C-O 3.57Å; R23-W95 WeakPolarHBondContact CA-O 3.36Å; R23-Q96 HydrophobicContact CG-CB 3.99Å; R23-Q96 HydrophobicContact CG-CG 3.84Å; R23-Q96 VanDerWaalsContact NH2-OE1 3.11Å; R23-A143 WeakPolarHBondContact O-CB 2.97Å; R23-I147 HydrophobicContact CB-CD1 3.67Å
24T98.6Very high86.6Confident1 Ų139.4 Ų39.41%0.00624%0.241CC..EExtended strand (participates in β ladder)trans-126.4148.2172.6-169.80000111.1L26 V94 W95 V100T24-L26 HydrophobicContact CG2-CD2 4.1Å; T24-L26 HydrophobicContact CG2-CG 4.05Å; T24-V94 WeakPolarHBondContact O-CA 3.16Å; T24-W95 HydrophobicContact CG2-CB 4.06Å; T24-W95 PolarHBondContact N-O 2.76Å; T24-W95 PolarHBondContact O-N 3.31Å; T24-W95 VanDerWaalsContact O-N 3.09Å; T24-V100 HydrophobicContact CG2-CB 4.43Å; T24-V100 HydrophobicContact CG2-CG1 4.1Å; T24-V100 HydrophobicContact CG2-CG2 3.67Å
25F98.8Very high89Confident0 Ų039.4 Ų39.40%023%0.225CC..EExtended strand (participates in β ladder)trans-92.4126.5169.6174.5-96.1000109.7A27 H68 A92 H135 G136 S137 E146 I147 W150 F151F25-A27 HydrophobicContact CE1-CB 3.82Å; F25-A27 HydrophobicContact CZ-CB 3.85Å; F25-H68 AromaticContact CD1-CE1 3.95Å; F25-H68 AromaticContact CE1-CE1 3.59Å; F25-A92 HydrophobicContact CE2-CB 3.96Å; F25-A92 HydrophobicContact CZ-CB 4.23Å; F25-H135 AromaticContact CD1-CD2 3.7Å; F25-H135 AromaticContact CE1-CD2 3.78Å; F25-G136 WeakPolarHBondContact O-CA 3.41Å; F25-S137 WeakPolarHBondContact CB-OG 3.37Å; F25-S137 PolarHBondContact N-OG 2.77Å; F25-S137 PolarHBondContact O-N 2.93Å; F25-S137 VanDerWaalsContact O-N 3.13Å; F25-S137 PolarHBondContact O-OG 2.97Å; F25-S137 VanDerWaalsContact O-OG 3.08Å; F25-E146 HydrophobicContact CB-CB 3.69Å; F25-E146 HydrophobicContact CD1-CB 3.84Å; F25-E146 HydrophobicContact CD1-CG 4.45Å; F25-E146 WeakPolarHBondContact CD1-OE2 3.43Å; F25-E146 HydrophobicContact CG-CB 3.8Å; F25-I147 HydrophobicContact CB-CG1 3.93Å; F25-W150 HydrophobicContact CD2-CB 4.2Å; F25-W150 HydrophobicContact CD2-CG 4.25Å; F25-W150 HydrophobicContact CE1-CD2 4.48Å; F25-W150 HydrophobicContact CE1-CG 4.43Å; F25-W150 AromaticContact CE1-NE1 3.96Å; F25-W150 HydrophobicContact CE2-CB 3.5Å; F25-W150 AromaticContact CE2-CD1 3.69Å; F25-W150 AromaticContact CE2-CD2 3.75Å; F25-W150 HydrophobicContact CE2-CD2 3.75Å; F25-W150 HydrophobicContact CE2-CE3 4.36Å; F25-W150 AromaticContact CE2-CG 3.34Å; F25-W150 HydrophobicContact CE2-CG 3.34Å; F25-W150 HydrophobicContact CZ-CB 4.15Å; F25-W150 AromaticContact CZ-CD1 3.56Å; F25-W150 AromaticContact CZ-CD2 3.44Å; F25-W150 HydrophobicContact CZ-CD2 3.44Å; F25-W150 VanDerWaalsContact CZ-CD2 3.44Å; F25-W150 AromaticContact CZ-CE2 3.53Å; F25-W150 HydrophobicContact CZ-CE3 4.08Å; F25-W150 AromaticContact CZ-CG 3.45Å; F25-W150 HydrophobicContact CZ-CG 3.45Å; F25-W150 VanDerWaalsContact CZ-CG 3.45Å; F25-W150 HydrophobicContact CZ-CZ2 4.21Å; F25-W150 AromaticContact CZ-NE1 3.58Å; F25-F151 HydrophobicContact CD2-CE2 4.16Å; F25-F151 AromaticContact CE2-CE2 3.96Å; F25-F151 HydrophobicContact CE2-CE2 3.96Å
26L98.9Very high91.4Very high0 Ų046.3 Ų46.30%024%0.236CC..EExtended strand (participates in β ladder)trans-123.4145.6172.7-57.3-172.4000109.6T24 F45 M93 W95 I108 H135T24-L26 HydrophobicContact CG2-CD2 4.1Å; T24-L26 HydrophobicContact CG2-CG 4.05Å; L26-F45 HydrophobicContact CD1-CD1 3.85Å; L26-F45 HydrophobicContact CD1-CD2 3.83Å; L26-F45 HydrophobicContact CD1-CE1 3.43Å; L26-F45 VanDerWaalsContact CD1-CE1 3.43Å; L26-F45 HydrophobicContact CD1-CE2 3.41Å; L26-F45 VanDerWaalsContact CD1-CE2 3.41Å; L26-F45 HydrophobicContact CD1-CG 4.05Å; L26-F45 HydrophobicContact CD1-CZ 3.21Å; L26-M93 HydrophobicContact CB-CE 3.94Å; L26-M93 PolarHBondContact N-O 3.07Å; L26-M93 PolarHBondContact O-N 3.36Å; L26-M93 VanDerWaalsContact O-O 3.1Å; L26-W95 VanDerWaalsContact CD1-CD1 3.45Å; L26-W95 HydrophobicContact CD1-CG 4.2Å; L26-I108 HydrophobicContact CD2-CD1 3.92Å; L26-H135 WeakPolarHBondContact CA-O 3.42Å
27A98.9Very high93.6Very high1 Ų145.3 Ų45.31%0.00822%0.223CC..EExtended strand (participates in β ladder)trans-136.4124.6173.700000111.8F25 K29 V90 V91 I134 H135F25-A27 HydrophobicContact CE1-CB 3.82Å; F25-A27 HydrophobicContact CZ-CB 3.85Å; A27-K29 PolarHBondContact O-N 3.09Å; A27-V90 HydrophobicContact CB-CG1 3.87Å; A27-V91 CarbonylContact C-O 3.58Å; A27-V91 VanDerWaalsContact CA-O 3.26Å; A27-V91 WeakPolarHBondContact CA-O 3.45Å; A27-I134 CarbonylContact O-C 3.58Å; A27-I134 WeakPolarHBondContact O-CA 3.3Å; A27-H135 HydrophobicContact CB-CB 4.22Å; A27-H135 PolarHBondContact N-O 2.94Å; A27-H135 PolarHBondContact O-N 2.66Å
28V98.9Very high95.3Very high0 Ų044.8 Ų44.80%022%0.219CC..EExtended strand (participates in β ladder)trans-73.7119.9166.9-173.10000107.9V33 V38 I41 V90 V91 M93V28-V33 HydrophobicContact CB-CG2 4.38Å; V28-V33 HydrophobicContact CG1-CG2 4.02Å; V28-V38 HydrophobicContact CG1-CG2 4.2Å; V28-I41 HydrophobicContact CB-CD1 4.06Å; V28-I41 HydrophobicContact CG1-CD1 3.43Å; V28-I41 VanDerWaalsContact CG1-CD1 3.43Å; V28-I41 HydrophobicContact CG2-CB 4.33Å; V28-I41 HydrophobicContact CG2-CD1 3.55Å; V28-I41 HydrophobicContact CG2-CG2 4.04Å; V28-V90 WeakPolarHBondContact O-CA 3.34Å; V28-V90 WeakPolarHBondContact O-CG1 3.2Å; V28-V91 HydrophobicContact CB-CB 4.02Å; V28-V91 HydrophobicContact CG2-CB 4.14Å; V28-V91 PolarHBondContact N-O 3.12Å; V28-V91 PolarHBondContact O-N 3.5Å; V28-V91 VanDerWaalsContact O-N 3.11Å; V28-M93 HydrophobicContact CG2-CE 3.74Å
29K98.8Very high96.8Very high13 Ų1342.7 Ų42.76%0.05722%0.216CC..  trans-75.1167-176.2-59-170.3176.4-175.10111.2A27 D31 G32 V33 Y84 M85 N132 L133A27-K29 PolarHBondContact O-N 3.09Å; K29-D31 VanDerWaalsContact CB-OD1 3.29Å; K29-D31 WeakPolarHBondContact CB-OD1 3.36Å; K29-D31 PolarHBondContact O-N 2.82Å; K29-D31 VanDerWaalsContact O-N 3.16Å; K29-G32 PolarHBondContact O-N 3.25Å; K29-V33 PolarHBondContact O-N 3.01Å; K29-V33 VanDerWaalsContact O-N 3.11Å; K29-Y84 HydrophobicContact CB-CE1 4.4Å; K29-Y84 HydrophobicContact CD-CE1 3.82Å; K29-M85 HydrophobicContact CB-SD 3.89Å; K29-M85 HydrophobicContact CD-SD 3.65Å; K29-M85 HydrophobicContact CG-CE 4.05Å; K29-M85 HydrophobicContact CG-SD 3.54Å; K29-M85 VanDerWaalsContact CG-SD 3.54Å; K29-N132 PolarHBondContact NZ-OD1 3.07Å; K29-L133 WeakPolarHBondContact CB-O 3.47Å; K29-L133 PolarHBondContact N-O 2.79Å
30P98.8Very high97.6Very high1 Ų143.3 Ų43.31%0.00621%0.211CC..Hα-helixtrans-56.4-34.6-175.5-30.439.3000114.8V33 Q34 M85 P89 V90P30-V33 PolarHBondContact O-N 3.22Å; P30-Q34 WeakPolarHBondContact O-CB 2.93Å; P30-Q34 VanDerWaalsContact O-CG 3.29Å; P30-Q34 WeakPolarHBondContact O-CG 3.41Å; P30-Q34 PolarHBondContact O-N 2.93Å; P30-M85 WeakPolarHBondContact CG-O 3.46Å; P30-P89 WeakPolarHBondContact CA-O 3.37Å; P30-V90 HydrophobicContact CG-CG2 4.03Å
31D98.5Very high98.2Very high15 Ų1541.7 Ų41.78%0.0820%0.197CC..Hα-helixtrans-64.4-42.2173.967.5-32.3000112.6K29 V33 Q34 R35 Y84 K131 L133K29-D31 VanDerWaalsContact CB-OD1 3.29Å; K29-D31 WeakPolarHBondContact CB-OD1 3.36Å; K29-D31 PolarHBondContact O-N 2.82Å; K29-D31 VanDerWaalsContact O-N 3.16Å; D31-V33 VanDerWaalsContact C-N 3.34Å; D31-V33 PolarHBondContact O-N 2.87Å; D31-Q34 PolarHBondContact O-N 3.48Å; D31-R35 WeakPolarHBondContact O-CB 3.35Å; D31-R35 WeakPolarHBondContact O-CD 3.19Å; D31-R35 WeakPolarHBondContact O-CG 3.34Å; D31-R35 PolarHBondContact O-N 3.02Å; D31-Y84 WeakPolarHBondContact CB-OH 3.21Å; D31-Y84 PolarHBondContact OD1-OH 2.99Å; D31-Y84 PolarHBondContact OD2-OH 2.87Å; D31-K131 HydrophobicContact CB-CB 4.38Å; D31-K131 VanDerWaalsContact OD2-C 3.22Å; D31-L133 VanDerWaalsContact OD1-CA 3.27Å; D31-L133 WeakPolarHBondContact OD1-CA 3.4Å; D31-L133 WeakPolarHBondContact OD2-CA 3.5Å; D31-L133 PolarHBondContact OD2-N 3.09Å; D31-L133 VanDerWaalsContact OD2-N 3.08Å
32G98.6Very high98.6Very high0 Ų037 Ų370%018%0.177CC..Hα-helixtrans-63.8-38.7176.700000112.4K29 R36 L37K29-G32 PolarHBondContact O-N 3.25Å; G32-R36 PolarHBondContact O-N 3.47Å; G32-L37 PolarHBondContact O-N 3.26Å
33V98.7Very high98.7Very high27 Ų2742.1 Ų42.116%0.16420%0.195CC..Hα-helixtrans-67.4-50.9174.8-176.90000111V28 K29 P30 D31 R35 R36 V38 L57 P89 V91V28-V33 HydrophobicContact CB-CG2 4.38Å; V28-V33 HydrophobicContact CG1-CG2 4.02Å; K29-V33 PolarHBondContact O-N 3.01Å; K29-V33 VanDerWaalsContact O-N 3.11Å; P30-V33 PolarHBondContact O-N 3.22Å; D31-V33 VanDerWaalsContact C-N 3.34Å; D31-V33 PolarHBondContact O-N 2.87Å; V33-R35 PolarHBondContact O-N 3.43Å; V33-R36 PolarHBondContact O-N 3.03Å; V33-V38 HydrophobicContact CB-CG2 4.42Å; V33-V38 HydrophobicContact CG1-CG2 4.49Å; V33-V38 HydrophobicContact CG2-CG2 4.02Å; V33-L57 HydrophobicContact CG1-CD1 4.31Å; V33-P89 HydrophobicContact CB-CG 4.32Å; V33-P89 HydrophobicContact CG1-CB 4.31Å; V33-P89 HydrophobicContact CG1-CG 3.74Å; V33-P89 WeakPolarHBondContact CG2-O 3.17Å; V33-V91 HydrophobicContact CG2-CG2 3.97Å
34Q98.4Very high98.7Very high125 Ų12541.8 Ų41.858%0.58419%0.194SC*.Hα-helixtrans-62.3-32.4-179.9-72.6-174.841.700113P30 D31 R36P30-Q34 WeakPolarHBondContact O-CB 2.93Å; P30-Q34 VanDerWaalsContact O-CG 3.29Å; P30-Q34 WeakPolarHBondContact O-CG 3.41Å; P30-Q34 PolarHBondContact O-N 2.93Å; D31-Q34 PolarHBondContact O-N 3.48Å; Q34-R36 PolarHBondContact O-N 2.91Å
35R98.4Very high98.7Very high117 Ų11741.7 Ų41.744%0.44219%0.194SC..THydrogen-bonded Turntrans-81.94.2176.3-67.317064.8-164.9-0.3113.7D31 V33 L37 F125D31-R35 WeakPolarHBondContact O-CB 3.35Å; D31-R35 WeakPolarHBondContact O-CD 3.19Å; D31-R35 WeakPolarHBondContact O-CG 3.34Å; D31-R35 PolarHBondContact O-N 3.02Å; V33-R35 PolarHBondContact O-N 3.43Å; R35-L37 VanDerWaalsContact C-N 3.27Å; R35-L37 HydrophobicContact CB-CD1 3.9Å; R35-L37 HydrophobicContact CB-CG 3.99Å; R35-L37 PolarHBondContact O-N 2.96Å; R35-F125 VanDerWaalsContact CZ-O 3.29Å; R35-F125 PolarHBondContact NH1-O 2.92Å; R35-F125 PolarHBondContact NH2-O 3.38Å
36R98.6Very high98.7Very high219 Ų21946.8 Ų46.883%0.82622%0.217SC*.THydrogen-bonded Turntrans60.234.3179.1-54.9172175.176.2-1.7113.1G32 V33 Q34G32-R36 PolarHBondContact O-N 3.47Å; V33-R36 PolarHBondContact O-N 3.03Å; Q34-R36 PolarHBondContact O-N 2.91Å
37L98.7Very high98.6Very high26 Ų2656.5 Ų56.514%0.13625%0.254CS..  trans-96.93-177.8-63.1174.6000113.5G32 R35 G39 E40 I41 F125 L133G32-L37 PolarHBondContact O-N 3.26Å; R35-L37 VanDerWaalsContact C-N 3.27Å; R35-L37 HydrophobicContact CB-CD1 3.9Å; R35-L37 HydrophobicContact CB-CG 3.99Å; R35-L37 PolarHBondContact O-N 2.96Å; L37-G39 PolarHBondContact O-N 2.94Å; L37-E40 HydrophobicContact CD2-CB 4.48Å; L37-E40 PolarHBondContact O-N 3.15Å; L37-I41 HydrophobicContact CB-CD1 4.34Å; L37-I41 WeakPolarHBondContact O-CD1 3.33Å; L37-I41 WeakPolarHBondContact O-CG1 2.98Å; L37-I41 PolarHBondContact O-N 3.47Å; L37-F125 HydrophobicContact CD1-CB 4.32Å; L37-F125 HydrophobicContact CD1-CG 4.42Å; L37-L133 HydrophobicContact CD1-CD1 3.42Å; L37-L133 VanDerWaalsContact CD1-CD1 3.42Å; L37-L133 HydrophobicContact CD1-CG 4.34Å
38V98.9Very high98.5Very high38 Ų3861.8 Ų61.823%0.2328%0.277CS..Hα-helixtrans-54.7-52.5178.1178.70000111.3V28 V33 E40 I41 V42 V91V28-V38 HydrophobicContact CG1-CG2 4.2Å; V33-V38 HydrophobicContact CB-CG2 4.42Å; V33-V38 HydrophobicContact CG1-CG2 4.49Å; V33-V38 HydrophobicContact CG2-CG2 4.02Å; V38-E40 VanDerWaalsContact C-N 3.32Å; V38-E40 PolarHBondContact O-N 2.94Å; V38-I41 PolarHBondContact O-N 2.68Å; V38-V42 HydrophobicContact CG1-CG2 4.37Å; V38-V42 VanDerWaalsContact O-CG2 3.32Å; V38-V42 WeakPolarHBondContact O-CG2 3.43Å; V38-V42 PolarHBondContact O-N 3.45Å; V38-V91 HydrophobicContact CG1-CB 4.47Å; V38-V91 HydrophobicContact CG1-CG1 4.29Å; V38-V91 HydrophobicContact CG1-CG2 4Å; V38-V91 HydrophobicContact CG2-CG2 3.82Å
39G98.7Very high98.4Very high52 Ų5262.4 Ų62.454%0.53628%0.283SS..Hα-helixtrans-63-38-179.800000112.9L37 R43L37-G39 PolarHBondContact O-N 2.94Å; G39-R43 WeakPolarHBondContact O-CB 3.14Å; G39-R43 PolarHBondContact O-N 3.33Å
40E98.8Very high98.4Very high45 Ų4562.6 Ų62.621%0.2128%0.284CS..Hα-helixtrans-63.9-45.6176.217757.7-163.400111.4L37 V38 R43 R44 F125L37-E40 HydrophobicContact CD2-CB 4.48Å; L37-E40 PolarHBondContact O-N 3.15Å; V38-E40 VanDerWaalsContact C-N 3.32Å; V38-E40 PolarHBondContact O-N 2.94Å; E40-R43 VanDerWaalsContact CD-NH1 3.32Å; E40-R43 WeakPolarHBondContact O-CB 3.45Å; E40-R43 PolarHBondContact O-N 2.98Å; E40-R43 IonicContact OE1-NH1 2.69Å; E40-R43 PolarHBondContact OE1-NH1 3.28Å; E40-R43 VanDerWaalsContact OE1-NH1 3.17Å; E40-R43 IonicContact OE2-CZ 3.09Å; E40-R43 IonicContact OE2-NH1 3.28Å; E40-R43 PolarHBondContact OE2-NH1 2.88Å; E40-R44 WeakPolarHBondContact O-CG 3.3Å; E40-R44 PolarHBondContact O-N 2.9Å; E40-R44 IonicContact OE1-CZ 2.95Å; E40-R44 VanDerWaalsContact OE1-CZ 3.28Å; E40-R44 IonicContact OE1-NE 3.3Å; E40-R44 PolarHBondContact OE1-NE 3.45Å; E40-R44 IonicContact OE1-NH2 2.79Å; E40-R44 PolarHBondContact OE1-NH2 2.83Å; E40-F125 HydrophobicContact CG-CE2 3.69Å; E40-F125 HydrophobicContact CG-CZ 3.54Å
41I98.8Very high98.3Very high1 Ų163.6 Ų63.61%0.00529%0.288CS..Hα-helixtrans-63.3-49.5178.3-66.8159.8000111V28 L37 V38 R43 R44 F45 M93 I121 L133 I134V28-I41 HydrophobicContact CB-CD1 4.06Å; V28-I41 HydrophobicContact CG1-CD1 3.43Å; V28-I41 VanDerWaalsContact CG1-CD1 3.43Å; V28-I41 HydrophobicContact CG2-CB 4.33Å; V28-I41 HydrophobicContact CG2-CD1 3.55Å; V28-I41 HydrophobicContact CG2-CG2 4.04Å; L37-I41 HydrophobicContact CB-CD1 4.34Å; L37-I41 WeakPolarHBondContact O-CD1 3.33Å; L37-I41 WeakPolarHBondContact O-CG1 2.98Å; L37-I41 PolarHBondContact O-N 3.47Å; V38-I41 PolarHBondContact O-N 2.68Å; I41-R43 VanDerWaalsContact C-N 3.28Å; I41-R43 PolarHBondContact O-N 3.09Å; I41-R44 WeakPolarHBondContact O-CB 3.36Å; I41-R44 PolarHBondContact O-N 3.17Å; I41-F45 HydrophobicContact CG2-CD2 4.1Å; I41-F45 HydrophobicContact CG2-CE2 3.69Å; I41-F45 WeakPolarHBondContact O-CD2 3.47Å; I41-F45 PolarHBondContact O-N 3.47Å; I41-M93 HydrophobicContact CG2-CE 4.23Å; I41-I121 HydrophobicContact CG1-CG2 4.41Å; I41-I121 HydrophobicContact CG2-CD1 4.4Å; I41-L133 HydrophobicContact CD1-CD2 3.24Å; I41-L133 HydrophobicContact CD1-CG 4.38Å; I41-L133 HydrophobicContact CG1-CD2 3.73Å; I41-I134 HydrophobicContact CG2-CD1 3.51Å
42V98.9Very high98.3Very high17 Ų1765 Ų6510%0.10330%0.295CS..Hα-helixtrans-55.6-48.4177.7168.50000109.5V38 R44 F45 E46 L55 M93 W95V38-V42 HydrophobicContact CG1-CG2 4.37Å; V38-V42 VanDerWaalsContact O-CG2 3.32Å; V38-V42 WeakPolarHBondContact O-CG2 3.43Å; V38-V42 PolarHBondContact O-N 3.45Å; V42-R44 VanDerWaalsContact C-N 3.28Å; V42-R44 PolarHBondContact O-N 2.85Å; V42-F45 PolarHBondContact O-N 3.24Å; V42-E46 HydrophobicContact CG1-CG 4.06Å; V42-E46 WeakPolarHBondContact O-CG 3.22Å; V42-E46 PolarHBondContact O-N 3.08Å; V42-L55 HydrophobicContact CG2-CD1 4.29Å; V42-M93 HydrophobicContact CG2-SD 3.77Å; V42-W95 HydrophobicContact CB-CZ2 4.47Å; V42-W95 HydrophobicContact CG1-CH2 4.06Å; V42-W95 HydrophobicContact CG1-CZ2 4.18Å; V42-W95 HydrophobicContact CG2-CZ2 4.45Å
43R98.7Very high98.3Very high130 Ų13065.1 Ų65.149%0.49130%0.296SS..Hα-helixtrans-54.7-38.8175.9174.2-178.7161.7-105.1-6112.6G39 E40 I41 F45 R47G39-R43 WeakPolarHBondContact O-CB 3.14Å; G39-R43 PolarHBondContact O-N 3.33Å; E40-R43 VanDerWaalsContact CD-NH1 3.32Å; E40-R43 WeakPolarHBondContact O-CB 3.45Å; E40-R43 PolarHBondContact O-N 2.98Å; E40-R43 IonicContact OE1-NH1 2.69Å; E40-R43 PolarHBondContact OE1-NH1 3.28Å; E40-R43 VanDerWaalsContact OE1-NH1 3.17Å; E40-R43 IonicContact OE2-CZ 3.09Å; E40-R43 IonicContact OE2-NH1 3.28Å; E40-R43 PolarHBondContact OE2-NH1 2.88Å; I41-R43 VanDerWaalsContact C-N 3.28Å; I41-R43 PolarHBondContact O-N 3.09Å; R43-F45 VanDerWaalsContact C-N 3.33Å; R43-F45 PolarHBondContact O-N 2.9Å; R43-R47 HydrophobicContact CG-CG 4.02Å; R43-R47 VanDerWaalsContact O-CB 3.22Å; R43-R47 WeakPolarHBondContact O-CB 3.37Å; R43-R47 WeakPolarHBondContact O-CG 3.49Å; R43-R47 PolarHBondContact O-N 3.39Å
44R98.7Very high98.3Very high49 Ų4964.2 Ų64.219%0.18529%0.291CS..Hα-helixtrans-59.9-42.3177.3-63.5-69.9178104.5-4112E40 I41 V42 K48 G119 I121 D124E40-R44 WeakPolarHBondContact O-CG 3.3Å; E40-R44 PolarHBondContact O-N 2.9Å; E40-R44 IonicContact OE1-CZ 2.95Å; E40-R44 VanDerWaalsContact OE1-CZ 3.28Å; E40-R44 IonicContact OE1-NE 3.3Å; E40-R44 PolarHBondContact OE1-NE 3.45Å; E40-R44 IonicContact OE1-NH2 2.79Å; E40-R44 PolarHBondContact OE1-NH2 2.83Å; I41-R44 WeakPolarHBondContact O-CB 3.36Å; I41-R44 PolarHBondContact O-N 3.17Å; V42-R44 VanDerWaalsContact C-N 3.28Å; V42-R44 PolarHBondContact O-N 2.85Å; R44-K48 PolarHBondContact O-N 3.41Å; R44-G119 PolarHBondContact NH1-O 2.99Å; R44-I121 HydrophobicContact CB-CD1 4.39Å; R44-I121 HydrophobicContact CG-CD1 4.44Å; R44-I121 HydrophobicContact CG-CG1 4.17Å; R44-D124 IonicContact CZ-OD2 2.92Å; R44-D124 VanDerWaalsContact CZ-OD2 3.3Å; R44-D124 IonicContact NH1-OD2 2.91Å; R44-D124 PolarHBondContact NH1-OD2 3.49Å; R44-D124 IonicContact NH2-OD2 2.77Å; R44-D124 PolarHBondContact NH2-OD2 3.11Å
45F98.7Very high98.3Very high0 Ų062.3 Ų62.30%029%0.285CS..Hα-helixtrans-78.4-38.7-179.1-64.2-71.8000112.4L26 I41 V42 R43 R47 K48 G49 F50 W95 L107 I108 I121 I134L26-F45 HydrophobicContact CD1-CD1 3.85Å; L26-F45 HydrophobicContact CD1-CD2 3.83Å; L26-F45 HydrophobicContact CD1-CE1 3.43Å; L26-F45 VanDerWaalsContact CD1-CE1 3.43Å; L26-F45 HydrophobicContact CD1-CE2 3.41Å; L26-F45 VanDerWaalsContact CD1-CE2 3.41Å; L26-F45 HydrophobicContact CD1-CG 4.05Å; L26-F45 HydrophobicContact CD1-CZ 3.21Å; I41-F45 HydrophobicContact CG2-CD2 4.1Å; I41-F45 HydrophobicContact CG2-CE2 3.69Å; I41-F45 WeakPolarHBondContact O-CD2 3.47Å; I41-F45 PolarHBondContact O-N 3.47Å; V42-F45 PolarHBondContact O-N 3.24Å; R43-F45 VanDerWaalsContact C-N 3.33Å; R43-F45 PolarHBondContact O-N 2.9Å; F45-R47 PolarHBondContact O-N 2.82Å; F45-K48 WeakPolarHBondContact O-CB 3.35Å; F45-K48 PolarHBondContact O-N 3.38Å; F45-G49 PolarHBondContact O-N 3Å; F45-F50 HydrophobicContact CB-CD2 4.49Å; F45-F50 HydrophobicContact CD1-CD2 4Å; F45-F50 HydrophobicContact CD1-CE2 4.43Å; F45-F50 PolarHBondContact O-N 3.46Å; F45-F50 VanDerWaalsContact O-N 3.17Å; F45-W95 HydrophobicContact CB-CD2 3.75Å; F45-W95 HydrophobicContact CB-CE3 3.77Å; F45-W95 HydrophobicContact CB-CH2 3.77Å; F45-W95 HydrophobicContact CB-CZ2 3.73Å; F45-W95 HydrophobicContact CB-CZ3 3.77Å; F45-W95 HydrophobicContact CD2-CZ2 4.41Å; F45-W95 HydrophobicContact CG-CD2 4.32Å; F45-W95 HydrophobicContact CG-CZ2 4.43Å; F45-L107 HydrophobicContact CD1-CD1 3.93Å; F45-L107 HydrophobicContact CE1-CB 4.26Å; F45-L107 HydrophobicContact CE1-CD1 3.97Å; F45-I108 HydrophobicContact CZ-CD1 4.46Å; F45-I108 HydrophobicContact CZ-CG1 4.09Å; F45-I121 HydrophobicContact CE2-CD1 3.77Å; F45-I121 HydrophobicContact CZ-CD1 3.74Å; F45-I134 HydrophobicContact CE2-CD1 3.68Å; F45-I134 HydrophobicContact CZ-CD1 3.94Å
46E98.2Very high98.3Very high107 Ų10759.2 Ų59.250%0.527%0.274SS..Hα-helixtrans-60.5-46.2172.5-66.4178.4151.800111.2V42 K48 G49 W95V42-E46 HydrophobicContact CG1-CG 4.06Å; V42-E46 WeakPolarHBondContact O-CG 3.22Å; V42-E46 PolarHBondContact O-N 3.08Å; E46-K48 PolarHBondContact O-N 3.4Å; E46-G49 WeakPolarHBondContact O-CA 3.34Å; E46-G49 PolarHBondContact O-N 2.83Å; E46-W95 HydrophobicContact CG-CH2 3.66Å; E46-W95 HydrophobicContact CG-CZ3 3.97Å
47R97.6Very high98.3Very high204 Ų20454.2 Ų54.277%0.7726%0.263SS*.Hα-helixtrans-67.5-19.7178.7-69.4-54.9-54.9-159.4-0.1113.4R43 F45 G49R43-R47 HydrophobicContact CG-CG 4.02Å; R43-R47 VanDerWaalsContact O-CB 3.22Å; R43-R47 WeakPolarHBondContact O-CB 3.37Å; R43-R47 WeakPolarHBondContact O-CG 3.49Å; R43-R47 PolarHBondContact O-N 3.39Å; F45-R47 PolarHBondContact O-N 2.82Å; R47-G49 VanDerWaalsContact C-N 3.26Å
48K96.7Very high98.3Very high112 Ų11254.7 Ų54.749%0.48727%0.267SS..Hα-helixtrans-74-19.4170.3-174.857.1176.5166.80112.3R44 F45 E46 F50 T103 L107R44-K48 PolarHBondContact O-N 3.41Å; F45-K48 WeakPolarHBondContact O-CB 3.35Å; F45-K48 PolarHBondContact O-N 3.38Å; E46-K48 PolarHBondContact O-N 3.4Å; K48-F50 HydrophobicContact CB-CD2 4.15Å; K48-F50 HydrophobicContact CB-CE2 4.29Å; K48-F50 HydrophobicContact CG-CD2 3.99Å; K48-F50 HydrophobicContact CG-CE1 4.35Å; K48-F50 HydrophobicContact CG-CE2 3.66Å; K48-F50 HydrophobicContact CG-CG 4.46Å; K48-F50 HydrophobicContact CG-CZ 3.85Å; K48-T103 HydrophobicContact CD-CG2 4.4Å; K48-T103 HydrophobicContact CG-CG2 4.36Å; K48-L107 HydrophobicContact CB-CD1 3.96Å; K48-L107 HydrophobicContact CD-CD1 4.41Å; K48-L107 HydrophobicContact CG-CD1 3.85Å
49G96.8Very high98.3Very high12 Ų1258.6 Ų58.612%0.12428%0.283CS..THydrogen-bonded Turntrans93.414.3-173.600000113.4F45 E46 R47F45-G49 PolarHBondContact O-N 3Å; E46-G49 WeakPolarHBondContact O-CA 3.34Å; E46-G49 PolarHBondContact O-N 2.83Å; R47-G49 VanDerWaalsContact C-N 3.26Å
50F97.9Very high98.2Very high17 Ų1756.4 Ų56.48%0.07526%0.26CS..PPolyproline II helixtrans-80.6146.3172.7-62.9-37.7000111.3F45 K48 W95 V100 T103 L107F45-F50 HydrophobicContact CB-CD2 4.49Å; F45-F50 HydrophobicContact CD1-CD2 4Å; F45-F50 HydrophobicContact CD1-CE2 4.43Å; F45-F50 PolarHBondContact O-N 3.46Å; F45-F50 VanDerWaalsContact O-N 3.17Å; K48-F50 HydrophobicContact CB-CD2 4.15Å; K48-F50 HydrophobicContact CB-CE2 4.29Å; K48-F50 HydrophobicContact CG-CD2 3.99Å; K48-F50 HydrophobicContact CG-CE1 4.35Å; K48-F50 HydrophobicContact CG-CE2 3.66Å; K48-F50 HydrophobicContact CG-CG 4.46Å; K48-F50 HydrophobicContact CG-CZ 3.85Å; F50-W95 HydrophobicContact CB-CE3 3.76Å; F50-W95 HydrophobicContact CB-CZ3 4.47Å; F50-W95 WeakPolarHBondContact O-CZ3 3.41Å; F50-V100 HydrophobicContact CB-CG2 4.47Å; F50-V100 HydrophobicContact CD1-CB 4.26Å; F50-V100 HydrophobicContact CD1-CG2 3.79Å; F50-V100 HydrophobicContact CD2-CG2 3.77Å; F50-V100 HydrophobicContact CE1-CB 3.98Å; F50-V100 HydrophobicContact CE1-CG2 3.83Å; F50-V100 HydrophobicContact CE2-CG2 3.8Å; F50-V100 HydrophobicContact CG-CG2 3.76Å; F50-V100 HydrophobicContact CZ-CB 4.16Å; F50-V100 HydrophobicContact CZ-CG2 3.83Å; F50-T103 HydrophobicContact CE2-CG2 3.97Å; F50-T103 HydrophobicContact CZ-CG2 3.49Å; F50-T103 VanDerWaalsContact CZ-CG2 3.49Å; F50-L107 HydrophobicContact CE2-CD1 4.16Å
51K97.2Very high98.2Very high23 Ų2357.2 Ų57.210%0.127%0.271CS..EExtended strand (participates in β ladder)trans-96.3122.4-176.5-175.8-174.6-177.3175.30110.5V53 W95 Q96 W159 D161K51-V53 HydrophobicContact CD-CG1 4.17Å; K51-V53 HydrophobicContact CG-CG1 4.14Å; K51-V53 PolarHBondContact O-N 2.99Å; K51-W95 CarbonylContact O-C 3.59Å; K51-W95 WeakPolarHBondContact O-CA 3.37Å; K51-Q96 HydrophobicContact CB-CB 4.33Å; K51-Q96 PolarHBondContact N-O 3.24Å; K51-Q96 PolarHBondContact O-N 2.84Å; K51-W159 HydrophobicContact CD-CZ2 4.11Å; K51-W159 VanDerWaalsContact CE-CD2 3.41Å; K51-W159 VanDerWaalsContact CE-NE1 3.34Å; K51-W159 HydrophobicContact CG-CH2 4.03Å; K51-W159 HydrophobicContact CG-CZ2 3.37Å; K51-W159 PolarHBondContact NZ-O 3.47Å; K51-D161 HydrophobicContact CD-CB 4.14Å
52L98.4Very high98.1Very high44 Ų4461.1 Ų61.123%0.2329%0.289CS..EExtended strand (participates in β ladder)trans-74.9120.5172.7-17462.2000109.7A54 L55 M93 W95 W159L52-A54 WeakPolarHBondContact CD1-O 3.46Å; L52-L55 HydrophobicContact CD1-CB 4.28Å; L52-L55 HydrophobicContact CD1-CD1 4.48Å; L52-L55 HydrophobicContact CD2-CB 4.17Å; L52-L55 HydrophobicContact CD2-CD1 3.93Å; L52-M93 HydrophobicContact CD1-CB 4.26Å; L52-W95 HydrophobicContact CB-CE3 4.11Å; L52-W95 HydrophobicContact CB-CH2 3.86Å; L52-W95 HydrophobicContact CB-CZ2 4.38Å; L52-W95 HydrophobicContact CB-CZ3 3.73Å; L52-W95 HydrophobicContact CD1-CD2 4.1Å; L52-W95 HydrophobicContact CD1-CE3 4.45Å; L52-W95 HydrophobicContact CD1-CH2 4.08Å; L52-W95 HydrophobicContact CD1-CZ2 3.72Å; L52-W95 HydrophobicContact CD1-CZ3 4.44Å; L52-W95 HydrophobicContact CD2-CH2 4.46Å; L52-W95 HydrophobicContact CG-CH2 4.36Å; L52-W95 HydrophobicContact CG-CZ2 4.45Å; L52-W159 PolarHBondContact O-NE1 3.23Å
53V98.1Very high98.1Very high3 Ų367.7 Ų67.72%0.01832%0.318CS..EExtended strand (participates in β ladder)trans-115.4-14.2-179.2-60.80000113.5K51 V94 Q96 L157K51-V53 HydrophobicContact CD-CG1 4.17Å; K51-V53 HydrophobicContact CG-CG1 4.14Å; K51-V53 PolarHBondContact O-N 2.99Å; V53-V94 HydrophobicContact CG2-CB 3.77Å; V53-V94 HydrophobicContact CG2-CG1 3.5Å; V53-V94 WeakPolarHBondContact CG2-O 3.27Å; V53-V94 PolarHBondContact N-O 3.3Å; V53-Q96 HydrophobicContact CG1-CB 3.97Å; V53-L157 PolarHBondContact O-N 2.96Å
54A98.7Very high98.1Very high7 Ų763.4 Ų63.46%0.05831%0.305CS..EExtended strand (participates in β ladder)trans-156.5144.6169.900000110.4L52 M93 V94 F151 E155 L156L52-A54 WeakPolarHBondContact CD1-O 3.46Å; A54-M93 CarbonylContact O-C 3.57Å; A54-M93 VanDerWaalsContact O-CA 3.3Å; A54-M93 WeakPolarHBondContact O-CA 3.44Å; A54-V94 HydrophobicContact CB-CB 3.95Å; A54-V94 HydrophobicContact CB-CG2 3.91Å; A54-V94 PolarHBondContact N-O 2.98Å; A54-V94 PolarHBondContact O-N 3.12Å; A54-F151 HydrophobicContact CB-CD1 3.75Å; A54-F151 HydrophobicContact CB-CE1 3.56Å; A54-F151 HydrophobicContact CB-CG 4.31Å; A54-F151 HydrophobicContact CB-CZ 3.99Å; A54-E155 WeakPolarHBondContact CB-O 3.35Å; A54-L156 HydrophobicContact CB-CD2 3.75Å
55L98.7Very high98.1Very high86 Ų8661.1 Ų61.145%0.4530%0.296SS..EExtended strand (participates in β ladder)trans-151.5134174-176.2147000110.1V42 L52 V91 A92 M93V42-L55 HydrophobicContact CG2-CD1 4.29Å; L52-L55 HydrophobicContact CD1-CB 4.28Å; L52-L55 HydrophobicContact CD1-CD1 4.48Å; L52-L55 HydrophobicContact CD2-CB 4.17Å; L52-L55 HydrophobicContact CD2-CD1 3.93Å; L55-V91 HydrophobicContact CD1-CG1 4.1Å; L55-V91 HydrophobicContact CD2-CG1 4.19Å; L55-V91 HydrophobicContact CG-CG1 3.92Å; L55-A92 CarbonylContact C-O 3.59Å; L55-A92 WeakPolarHBondContact CA-O 3.33Å; L55-M93 HydrophobicContact CD1-CG 3.94Å; L55-M93 HydrophobicContact CD1-SD 4.1Å; L55-M93 HydrophobicContact CG-CG 4.1Å
56K98.6Very high98.1Very high51 Ų5166 Ų6622%0.22232%0.315CS..EExtended strand (participates in β ladder)trans-149.3142.9168.958.7-176.6173.2-168.30113.1V58 V91 A92 W150 F151 E155K56-V58 HydrophobicContact CB-CG1 4.21Å; K56-V58 HydrophobicContact CD-CG1 3.74Å; K56-V58 HydrophobicContact CG-CG1 3.72Å; K56-V91 WeakPolarHBondContact O-CA 3.33Å; K56-A92 HydrophobicContact CG-CB 4.27Å; K56-A92 PolarHBondContact N-O 3.03Å; K56-A92 PolarHBondContact O-N 3.32Å; K56-W150 WeakPolarHBondContact CE-O 3.4Å; K56-W150 PolarHBondContact NZ-O 3.12Å; K56-F151 HydrophobicContact CD-CD1 4.32Å; K56-F151 HydrophobicContact CD-CE1 3.86Å; K56-F151 HydrophobicContact CD-CZ 4.49Å; K56-F151 HydrophobicContact CG-CE1 3.7Å; K56-F151 HydrophobicContact CG-CZ 4Å; K56-E155 IonicContact NZ-OE1 2.76Å; K56-E155 PolarHBondContact NZ-OE1 3.22Å; K56-E155 IonicContact NZ-OE2 3.31Å; K56-E155 PolarHBondContact NZ-OE2 3.35Å; K56-E155 VanDerWaalsContact NZ-OE2 3.09Å
57L98.8Very high98.1Very high115 Ų11566.7 Ų66.760%0.60232%0.318SS*.EExtended strand (participates in β ladder)trans-87.3122167.6-175.873.3000108.4V33 P89 V91V33-L57 HydrophobicContact CG1-CD1 4.31Å; L57-P89 HydrophobicContact CD1-CB 3.88Å; L57-P89 HydrophobicContact CG-CB 4.41Å; L57-V91 HydrophobicContact CD1-CG2 3.53Å
58V98.4Very high98.1Very high35 Ų3557.8 Ų57.821%0.21229%0.285CS..EExtended strand (participates in β ladder)trans-137.9150.6-175.3-66.10000111.7K56 P89 V90 W150K56-V58 HydrophobicContact CB-CG1 4.21Å; K56-V58 HydrophobicContact CD-CG1 3.74Å; K56-V58 HydrophobicContact CG-CG1 3.72Å; V58-P89 WeakPolarHBondContact O-CA 3.47Å; V58-V90 HydrophobicContact CG2-CB 4.47Å; V58-V90 PolarHBondContact N-O 2.84Å; V58-V90 PolarHBondContact O-N 3.24Å; V58-W150 HydrophobicContact CG2-CE3 4.3Å; V58-W150 HydrophobicContact CG2-CZ3 3.75Å
59Q98.5Very high98.1Very high120 Ų12053 Ų5356%0.56126%0.264SS*.  trans-93.4101.1161-175.660.859.100107.4A86 G88Q59-A86 PolarHBondContact NE2-O 3.23Å; Q59-G88 PolarHBondContact NE2-O 2.96Å
60A97.8Very high98.2Very high7 Ų754.3 Ų54.36%0.05827%0.274CS..  trans-71.8135.8-17700000111L64 L65 W150A60-L64 HydrophobicContact CB-CD2 4.22Å; A60-L65 HydrophobicContact CB-CD1 4.01Å; A60-L65 HydrophobicContact CB-CD2 3.97Å; A60-L65 HydrophobicContact CB-CG 3.87Å; A60-W150 HydrophobicContact CB-CH2 3.73Å; A60-W150 HydrophobicContact CB-CZ3 4.08Å
61S97.9Very high98.1Very high62 Ų6259.8 Ų59.843%0.43430%0.3SS..  trans-72.6153.2173.767.40000110.8E63 L64 L65S61-E63 PolarHBondContact O-N 3.4Å; S61-L64 PolarHBondContact O-N 3.3Å; S61-L64 WeakPolarHBondContact OG-CB 3.42Å; S61-L64 PolarHBondContact OG-N 3.46Å; S61-L64 VanDerWaalsContact OG-N 3.14Å; S61-L65 VanDerWaalsContact O-CG 3.29Å; S61-L65 WeakPolarHBondContact O-CG 3.32Å; S61-L65 PolarHBondContact O-N 3.21Å
62E97.6Very high98Very high82 Ų8261.2 Ų61.238%0.38331%0.308SS..Hα-helixtrans-59.4-33.5172.3-79.2-158.7-160.300112.1L65 R66 V82 A86E62-L65 PolarHBondContact O-N 3.1Å; E62-R66 WeakPolarHBondContact O-CB 3.16Å; E62-R66 WeakPolarHBondContact O-CG 3.5Å; E62-R66 PolarHBondContact O-N 2.93Å; E62-R66 IonicContact OE2-CZ 2.82Å; E62-R66 IonicContact OE2-NE 3.14Å; E62-R66 IonicContact OE2-NH2 3.83Å; E62-R66 PolarHBondContact OE2-NH2 2.92Å; E62-V82 HydrophobicContact CB-CG1 4.24Å; E62-V82 HydrophobicContact CG-CG1 4.07Å; E62-A86 HydrophobicContact CG-CB 4.03Å
63E98.1Very high97.9Very high155 Ų15566.3 Ų66.372%0.72432%0.324SS*.Hα-helixtrans-60.5-53.5176.5-177.7177.1-167.200111.5S61 L65 R66 E67S61-E63 PolarHBondContact O-N 3.4Å; E63-L65 VanDerWaalsContact C-N 3.27Å; E63-L65 PolarHBondContact O-N 3.08Å; E63-R66 WeakPolarHBondContact O-CB 3.26Å; E63-R66 PolarHBondContact O-N 3.47Å; E63-R66 VanDerWaalsContact O-N 3.12Å; E63-E67 PolarHBondContact O-N 3.48Å
64L98.4Very high97.9Very high41 Ų4174.4 Ų74.422%0.21536%0.362CS..Hα-helixtrans-56.3-43.6176.2179.167000111.3A60 S61 E67 H68 L149 W150A60-L64 HydrophobicContact CB-CD2 4.22Å; S61-L64 PolarHBondContact O-N 3.3Å; S61-L64 WeakPolarHBondContact OG-CB 3.42Å; S61-L64 PolarHBondContact OG-N 3.46Å; S61-L64 VanDerWaalsContact OG-N 3.14Å; L64-E67 PolarHBondContact O-N 3.05Å; L64-H68 WeakPolarHBondContact O-CB 3.41Å; L64-H68 PolarHBondContact O-N 2.95Å; L64-L149 HydrophobicContact CD1-CD1 3.63Å; L64-L149 HydrophobicContact CD1-CD2 4.17Å; L64-L149 HydrophobicContact CD1-CG 3.56Å; L64-W150 HydrophobicContact CD2-CD2 4.28Å; L64-W150 HydrophobicContact CD2-CE3 4.13Å; L64-W150 HydrophobicContact CD2-CH2 4.24Å; L64-W150 HydrophobicContact CD2-CZ2 4.36Å; L64-W150 HydrophobicContact CD2-CZ3 4.12Å
65L98.6Very high97.8Very high0 Ų081 Ų810%039%0.385CS..Hα-helixtrans-69.3-33.7-179.9-69.4169.2000112.7A60 S61 E62 E63 Y69 V82 M85 A86 W150A60-L65 HydrophobicContact CB-CD1 4.01Å; A60-L65 HydrophobicContact CB-CD2 3.97Å; A60-L65 HydrophobicContact CB-CG 3.87Å; S61-L65 VanDerWaalsContact O-CG 3.29Å; S61-L65 WeakPolarHBondContact O-CG 3.32Å; S61-L65 PolarHBondContact O-N 3.21Å; E62-L65 PolarHBondContact O-N 3.1Å; E63-L65 VanDerWaalsContact C-N 3.27Å; E63-L65 PolarHBondContact O-N 3.08Å; L65-Y69 HydrophobicContact CD2-CE2 4.45Å; L65-Y69 WeakPolarHBondContact O-CD2 3.41Å; L65-Y69 PolarHBondContact O-N 2.69Å; L65-V82 HydrophobicContact CB-CG1 4.14Å; L65-M85 HydrophobicContact CD1-CB 3.77Å; L65-M85 HydrophobicContact CD2-CB 3.62Å; L65-M85 HydrophobicContact CD2-CE 4.47Å; L65-M85 HydrophobicContact CD2-CG 4.5Å; L65-M85 HydrophobicContact CG-CB 4.29Å; L65-A86 HydrophobicContact CD1-CB 3.67Å; L65-A86 VanDerWaalsContact CD1-N 3.33Å; L65-W150 HydrophobicContact CD2-CH2 4.13Å; L65-W150 HydrophobicContact CD2-CZ2 4.07Å
66R98.4Very high97.8Very high102 Ų10282.9 Ų82.939%0.38540%0.402SS..Hα-helixtrans-68.2-38.7175.8-78.3172.2-170.6-73.7-5.5111.7E62 E63 Y69 A70 Y78 V82E62-R66 WeakPolarHBondContact O-CB 3.16Å; E62-R66 WeakPolarHBondContact O-CG 3.5Å; E62-R66 PolarHBondContact O-N 2.93Å; E62-R66 IonicContact OE2-CZ 2.82Å; E62-R66 IonicContact OE2-NE 3.14Å; E62-R66 IonicContact OE2-NH2 3.83Å; E62-R66 PolarHBondContact OE2-NH2 2.92Å; E63-R66 WeakPolarHBondContact O-CB 3.26Å; E63-R66 PolarHBondContact O-N 3.47Å; E63-R66 VanDerWaalsContact O-N 3.12Å; R66-Y69 CarbonylContact O-C 3.54Å; R66-A70 WeakPolarHBondContact O-CA 3.18Å; R66-A70 PolarHBondContact O-N 2.8Å; R66-A70 VanDerWaalsContact O-N 3.12Å; R66-Y78 WeakPolarHBondContact CA-OH 3.44Å; R66-Y78 VanDerWaalsContact CB-OH 3.28Å; R66-Y78 WeakPolarHBondContact CB-OH 3.22Å; R66-Y78 WeakPolarHBondContact CG-OH 3.26Å; R66-Y78 PolarHBondContact O-OH 2.88Å; R66-V82 HydrophobicContact CG-CG1 4.04Å; R66-V82 HydrophobicContact CG-CG2 4.11Å
67E98.1Very high97.6Very high122 Ų12284.7 Ų84.757%0.5741%0.41SS*.Hα-helixtrans-67.7-47.2173.6-172.2174.6173.300111.1E63 L64 Y69 A70 L149E63-E67 PolarHBondContact O-N 3.48Å; L64-E67 PolarHBondContact O-N 3.05Å; E67-Y69 VanDerWaalsContact C-N 3.3Å; E67-Y69 PolarHBondContact O-N 3.22Å; E67-A70 WeakPolarHBondContact O-CB 3.41Å; E67-A70 PolarHBondContact O-N 2.86Å; E67-A70 VanDerWaalsContact O-N 3.07Å; E67-L149 HydrophobicContact CB-CD1 4.36Å; E67-L149 HydrophobicContact CB-CD2 4.16Å; E67-L149 HydrophobicContact CG-CD1 3.93Å; E67-L149 HydrophobicContact CG-CD2 4.01Å; E67-L149 WeakPolarHBondContact OE1-CD1 3.42Å; E67-L149 WeakPolarHBondContact OE2-CD1 3.37Å
68H98.5Very high97.6Very high17 Ų1780.1 Ų80.18%0.07939%0.385CS..Hα-helixtrans-56.8-42.8178178.382.1000112.3F25 L64 H135 E146 L149 W150F25-H68 AromaticContact CD1-CE1 3.95Å; F25-H68 AromaticContact CE1-CE1 3.59Å; L64-H68 WeakPolarHBondContact O-CB 3.41Å; L64-H68 PolarHBondContact O-N 2.95Å; H68-H135 AromaticContact CE1-CD2 3.88Å; H68-H135 AromaticContact CE1-CE1 3.92Å; H68-H135 AromaticContact CE1-NE2 3.46Å; H68-H135 PolarHBondContact CE1-NE2 2.9Å; H68-H135 AromaticContact NE2-CD2 3.78Å; H68-H135 AromaticContact NE2-CE1 3.45Å; H68-H135 PolarHBondContact NE2-CE1 3.49Å; H68-H135 AromaticContact NE2-CG 4Å; H68-H135 AromaticContact NE2-ND1 3.85Å; H68-H135 AromaticContact NE2-NE2 3.43Å; H68-H135 PolarHBondContact NE2-NE2 2.91Å; H68-E146 IonicContact CE1-OE1 3.79Å; H68-E146 IonicContact CE1-OE2 3.44Å; H68-L149 VanDerWaalsContact CA-CD2 3.48Å; H68-L149 HydrophobicContact CB-CD2 3.66Å; H68-W150 AromaticContact CE1-NE1 3.8Å; H68-W150 AromaticContact CG-NE1 3.63Å; H68-W150 AromaticContact ND1-CD1 3.9Å; H68-W150 AromaticContact ND1-NE1 3.07Å; H68-W150 PolarHBondContact ND1-NE1 2.87Å
69Y97.6Very high97.5Very high13 Ų1380.1 Ų80.15%0.05139%0.393CS..THydrogen-bonded Turntrans-96.622.4177.9-65.5-60.2000113.9L65 R66 E67 E71 L72 Y78 L81 M85L65-Y69 HydrophobicContact CD2-CE2 4.45Å; L65-Y69 WeakPolarHBondContact O-CD2 3.41Å; L65-Y69 PolarHBondContact O-N 2.69Å; R66-Y69 CarbonylContact O-C 3.54Å; E67-Y69 VanDerWaalsContact C-N 3.3Å; E67-Y69 PolarHBondContact O-N 3.22Å; Y69-E71 PolarHBondContact O-N 3.25Å; Y69-E71 VanDerWaalsContact O-N 3.14Å; Y69-L72 HydrophobicContact CD1-CD1 3.83Å; Y69-L72 WeakPolarHBondContact O-CB 3.35Å; Y69-L72 PolarHBondContact O-N 3.43Å; Y69-Y78 VanDerWaalsContact O-CE2 3.22Å; Y69-Y78 WeakPolarHBondContact O-CE2 3.36Å; Y69-L81 HydrophobicContact CD1-CD2 3.67Å; Y69-L81 HydrophobicContact CD2-CD2 3.92Å; Y69-L81 HydrophobicContact CD2-CG 3.98Å; Y69-L81 HydrophobicContact CE1-CD2 3.85Å; Y69-L81 HydrophobicContact CE1-CG 4.48Å; Y69-L81 HydrophobicContact CE2-CD1 4.21Å; Y69-L81 HydrophobicContact CE2-CD2 4.08Å; Y69-L81 HydrophobicContact CE2-CG 3.92Å; Y69-L81 HydrophobicContact CG-CD2 3.72Å; Y69-L81 HydrophobicContact CG-CG 4.3Å; Y69-M85 HydrophobicContact CE2-CB 4.48Å; Y69-M85 HydrophobicContact CE2-CG 3.86Å
70A97.3Very high97.5Very high39 Ų3983.3 Ų83.332%0.32240%0.399SS..G310 helixtrans-55.5-36.3-172.900000113.7R66 E67 L72 R73R66-A70 WeakPolarHBondContact O-CA 3.18Å; R66-A70 PolarHBondContact O-N 2.8Å; R66-A70 VanDerWaalsContact O-N 3.12Å; E67-A70 WeakPolarHBondContact O-CB 3.41Å; E67-A70 PolarHBondContact O-N 2.86Å; E67-A70 VanDerWaalsContact O-N 3.07Å; A70-L72 PolarHBondContact O-N 3.41Å; A70-R73 VanDerWaalsContact O-CB 3.25Å; A70-R73 WeakPolarHBondContact O-CB 3.32Å; A70-R73 PolarHBondContact O-N 3.44Å; A70-R73 VanDerWaalsContact O-N 3.16Å
71E96Very high97.4Very high132 Ų13284.2 Ų84.262%0.61740%0.403SS*.G310 helixtrans-66.3-18.1177.6-65.6-179.816800113.6Y69 R145Y69-E71 PolarHBondContact O-N 3.25Å; Y69-E71 VanDerWaalsContact O-N 3.14Å; E71-R145 IonicContact OE1-CZ 3.64Å; E71-R145 IonicContact OE1-NH1 2.94Å; E71-R145 PolarHBondContact OE1-NH1 2.91Å; E71-R145 IonicContact OE1-NH2 2.94Å; E71-R145 PolarHBondContact OE1-NH2 3.25Å; E71-R145 IonicContact OE2-NH2 3.76Å; E71-R145 PolarHBondContact OE2-NH2 3.19Å
72L96Very high97.5Very high53 Ų5381.3 Ų81.328%0.27738%0.383SS..G310 helixtrans-96.34.9178.7-55-179.9000112.6Y69 A70 E74 R75 F77 Y78 L81Y69-L72 HydrophobicContact CD1-CD1 3.83Å; Y69-L72 WeakPolarHBondContact O-CB 3.35Å; Y69-L72 PolarHBondContact O-N 3.43Å; A70-L72 PolarHBondContact O-N 3.41Å; L72-E74 VanDerWaalsContact C-N 3.25Å; L72-E74 PolarHBondContact O-N 3.18Å; L72-E74 VanDerWaalsContact O-N 3.15Å; L72-R75 HydrophobicContact CB-CG 4.11Å; L72-R75 HydrophobicContact CD2-CG 4.17Å; L72-R75 WeakPolarHBondContact O-CB 3.35Å; L72-R75 WeakPolarHBondContact O-CG 3.46Å; L72-R75 PolarHBondContact O-N 3.26Å; L72-F77 HydrophobicContact CD1-CE2 4.26Å; L72-Y78 HydrophobicContact CB-CD2 4.19Å; L72-Y78 WeakPolarHBondContact O-CB 3.01Å; L72-L81 HydrophobicContact CD1-CD2 3.87Å
73R96.5Very high97.5Very high151 Ų15184.2 Ų84.257%0.5739%0.394SS*.THydrogen-bonded Turntrans-51.7-41.1-172.9-175.9-178.8-64.7174.60.5113.8A70 R75 Y78A70-R73 VanDerWaalsContact O-CB 3.25Å; A70-R73 WeakPolarHBondContact O-CB 3.32Å; A70-R73 PolarHBondContact O-N 3.44Å; A70-R73 VanDerWaalsContact O-N 3.16Å; R73-R75 VanDerWaalsContact C-N 3.26Å; R73-R75 PolarHBondContact O-N 3.14Å; R73-Y78 HydrophobicContact CB-CE1 4.47Å; R73-Y78 HydrophobicContact CG-CE1 4.23Å
74E97.7Very high97.5Very high172 Ų17278.4 Ų78.480%0.80437%0.366SS*.THydrogen-bonded Turntrans-81.9-1.1-179-56-50.5127.600113.5L72L72-E74 VanDerWaalsContact C-N 3.25Å; L72-E74 PolarHBondContact O-N 3.18Å; L72-E74 VanDerWaalsContact O-N 3.15Å
75R97.2Very high97.5Very high147 Ų14776.5 Ų76.556%0.55536%0.356SS*.SBendtrans-81.4136.8-180-56.7-63.4-120.1-170-0.3110.2L72 R73 F77 Y78L72-R75 HydrophobicContact CB-CG 4.11Å; L72-R75 HydrophobicContact CD2-CG 4.17Å; L72-R75 WeakPolarHBondContact O-CB 3.35Å; L72-R75 WeakPolarHBondContact O-CG 3.46Å; L72-R75 PolarHBondContact O-N 3.26Å; R73-R75 VanDerWaalsContact C-N 3.26Å; R73-R75 PolarHBondContact O-N 3.14Å; R75-F77 HydrophobicContact CB-CD1 4.1Å; R75-F77 HydrophobicContact CB-CD2 4.39Å; R75-F77 HydrophobicContact CB-CE1 3.73Å; R75-F77 HydrophobicContact CB-CE2 4.03Å; R75-F77 HydrophobicContact CB-CG 4.42Å; R75-F77 HydrophobicContact CB-CZ 3.69Å; R75-F77 HydrophobicContact CG-CE1 4.21Å; R75-F77 HydrophobicContact CG-CE2 4.47Å; R75-F77 HydrophobicContact CG-CZ 3.9Å; R75-F77 PolarHBondContact O-N 3.07Å; R75-Y78 VanDerWaalsContact O-CB 3.27Å; R75-Y78 WeakPolarHBondContact O-CB 3.5Å; R75-Y78 PolarHBondContact O-N 3.02Å
76P97Very high97.5Very high125 Ų12577.5 Ų77.581%0.81236%0.364SS*.THydrogen-bonded Turntrans-56.9-23.3-179.3-27.234.1000115.2
77F95.5Very high97.5Very high88 Ų8876.2 Ų76.239%0.38637%0.371SS..THydrogen-bonded Turntrans-91.8-3.9179.958.2-101000114.3L72 R75 G79 R80 L81L72-F77 HydrophobicContact CD1-CE2 4.26Å; R75-F77 HydrophobicContact CB-CD1 4.1Å; R75-F77 HydrophobicContact CB-CD2 4.39Å; R75-F77 HydrophobicContact CB-CE1 3.73Å; R75-F77 HydrophobicContact CB-CE2 4.03Å; R75-F77 HydrophobicContact CB-CG 4.42Å; R75-F77 HydrophobicContact CB-CZ 3.69Å; R75-F77 HydrophobicContact CG-CE1 4.21Å; R75-F77 HydrophobicContact CG-CE2 4.47Å; R75-F77 HydrophobicContact CG-CZ 3.9Å; R75-F77 PolarHBondContact O-N 3.07Å; F77-G79 PolarHBondContact O-N 3.08Å; F77-R80 PolarHBondContact O-N 3.13Å; F77-R80 VanDerWaalsContact O-N 3.16Å; F77-L81 WeakPolarHBondContact O-CB 3.43Å; F77-L81 PolarHBondContact O-N 3.12Å
78Y97.6Very high97.5Very high19 Ų1970.7 Ų70.78%0.07535%0.347CS..Hα-helixtrans-54.5-51.8-174.9176.2-112.8000113.3R66 Y69 L72 R73 R75 R80 L81 V82R66-Y78 WeakPolarHBondContact CA-OH 3.44Å; R66-Y78 VanDerWaalsContact CB-OH 3.28Å; R66-Y78 WeakPolarHBondContact CB-OH 3.22Å; R66-Y78 WeakPolarHBondContact CG-OH 3.26Å; R66-Y78 PolarHBondContact O-OH 2.88Å; Y69-Y78 VanDerWaalsContact O-CE2 3.22Å; Y69-Y78 WeakPolarHBondContact O-CE2 3.36Å; L72-Y78 HydrophobicContact CB-CD2 4.19Å; L72-Y78 WeakPolarHBondContact O-CB 3.01Å; R73-Y78 HydrophobicContact CB-CE1 4.47Å; R73-Y78 HydrophobicContact CG-CE1 4.23Å; R75-Y78 VanDerWaalsContact O-CB 3.27Å; R75-Y78 WeakPolarHBondContact O-CB 3.5Å; R75-Y78 PolarHBondContact O-N 3.02Å; Y78-R80 VanDerWaalsContact C-N 3.28Å; Y78-R80 PolarHBondContact O-N 2.65Å; Y78-L81 WeakPolarHBondContact O-CB 3.15Å; Y78-L81 PolarHBondContact O-N 3.04Å; Y78-L81 VanDerWaalsContact O-N 3.11Å; Y78-V82 HydrophobicContact CD2-CG2 4.25Å; Y78-V82 HydrophobicContact CE1-CG2 4.4Å; Y78-V82 HydrophobicContact CE2-CG2 3.88Å; Y78-V82 PolarHBondContact O-N 3.31Å
79G97.5Very high97.5Very high36 Ų3672 Ų7237%0.37136%0.356SS..Hα-helixtrans-61.4-36.6-179.800000112.9F77 K83F77-G79 PolarHBondContact O-N 3.08Å; G79-K83 WeakPolarHBondContact O-CB 3.24Å; G79-K83 WeakPolarHBondContact O-CG 3.38Å; G79-K83 PolarHBondContact O-N 3.42Å; G79-K83 VanDerWaalsContact O-N 3.14Å
80R97.4Very high97.5Very high186 Ų18671.3 Ų71.370%0.70235%0.354SS*.Hα-helixtrans-70.8-38.2175.3-66.3-163.6-60.1-1121.7111.9F77 Y78 Y84F77-R80 PolarHBondContact O-N 3.13Å; F77-R80 VanDerWaalsContact O-N 3.16Å; Y78-R80 VanDerWaalsContact C-N 3.28Å; Y78-R80 PolarHBondContact O-N 2.65Å; R80-Y84 WeakPolarHBondContact O-CB 3.49Å; R80-Y84 PolarHBondContact O-N 3.4Å
81L97.5Very high97.6Very high27 Ų2769.8 Ų69.814%0.14134%0.34CS..Hα-helixtrans-62.8-47.117717561.4000111.5Y69 L72 F77 Y78 Y84 M85Y69-L81 HydrophobicContact CD1-CD2 3.67Å; Y69-L81 HydrophobicContact CD2-CD2 3.92Å; Y69-L81 HydrophobicContact CD2-CG 3.98Å; Y69-L81 HydrophobicContact CE1-CD2 3.85Å; Y69-L81 HydrophobicContact CE1-CG 4.48Å; Y69-L81 HydrophobicContact CE2-CD1 4.21Å; Y69-L81 HydrophobicContact CE2-CD2 4.08Å; Y69-L81 HydrophobicContact CE2-CG 3.92Å; Y69-L81 HydrophobicContact CG-CD2 3.72Å; Y69-L81 HydrophobicContact CG-CG 4.3Å; L72-L81 HydrophobicContact CD1-CD2 3.87Å; F77-L81 WeakPolarHBondContact O-CB 3.43Å; F77-L81 PolarHBondContact O-N 3.12Å; Y78-L81 WeakPolarHBondContact O-CB 3.15Å; Y78-L81 PolarHBondContact O-N 3.04Å; Y78-L81 VanDerWaalsContact O-N 3.11Å; L81-Y84 HydrophobicContact CD1-CD1 4.47Å; L81-Y84 PolarHBondContact O-N 3.45Å; L81-M85 HydrophobicContact CD1-CG 4.1Å; L81-M85 WeakPolarHBondContact O-CB 3.47Å; L81-M85 WeakPolarHBondContact O-CG 3.2Å; L81-M85 PolarHBondContact O-N 3.46Å
82V98.3Very high97.8Very high0 Ų063.5 Ų63.50%031%0.311CS..Hα-helixtrans-61.4-50.8177.2172.40000110.6E62 L65 R66 Y78 Y84 M85 A86E62-V82 HydrophobicContact CB-CG1 4.24Å; E62-V82 HydrophobicContact CG-CG1 4.07Å; L65-V82 HydrophobicContact CB-CG1 4.14Å; R66-V82 HydrophobicContact CG-CG1 4.04Å; R66-V82 HydrophobicContact CG-CG2 4.11Å; Y78-V82 HydrophobicContact CD2-CG2 4.25Å; Y78-V82 HydrophobicContact CE1-CG2 4.4Å; Y78-V82 HydrophobicContact CE2-CG2 3.88Å; Y78-V82 PolarHBondContact O-N 3.31Å; V82-Y84 VanDerWaalsContact C-N 3.29Å; V82-Y84 PolarHBondContact O-N 3.43Å; V82-M85 PolarHBondContact O-N 2.9Å; V82-A86 WeakPolarHBondContact O-CB 3.36Å; V82-A86 PolarHBondContact O-N 2.9Å
83K98Very high97.9Very high144 Ų14461 Ų6163%0.62630%0.298SS*.Hα-helixtrans-58.8-40.6177.4-76.5-174.9176.5-172.80112.6G79 A86 S87G79-K83 WeakPolarHBondContact O-CB 3.24Å; G79-K83 WeakPolarHBondContact O-CG 3.38Å; G79-K83 PolarHBondContact O-N 3.42Å; G79-K83 VanDerWaalsContact O-N 3.14Å; K83-A86 PolarHBondContact O-N 2.62Å; K83-S87 WeakPolarHBondContact O-CB 3.34Å; K83-S87 PolarHBondContact O-N 3.41Å; K83-S87 VanDerWaalsContact O-N 3.08Å
84Y98.1Very high98Very high32 Ų3253.8 Ų53.813%0.12527%0.271CS..Hα-helixtrans-62.4-49.7176.8164.9-126.3000111.5K29 D31 R80 L81 V82 A86 S87 G130 K131K29-Y84 HydrophobicContact CB-CE1 4.4Å; K29-Y84 HydrophobicContact CD-CE1 3.82Å; D31-Y84 WeakPolarHBondContact CB-OH 3.21Å; D31-Y84 PolarHBondContact OD1-OH 2.99Å; D31-Y84 PolarHBondContact OD2-OH 2.87Å; R80-Y84 WeakPolarHBondContact O-CB 3.49Å; R80-Y84 PolarHBondContact O-N 3.4Å; L81-Y84 HydrophobicContact CD1-CD1 4.47Å; L81-Y84 PolarHBondContact O-N 3.45Å; V82-Y84 VanDerWaalsContact C-N 3.29Å; V82-Y84 PolarHBondContact O-N 3.43Å; Y84-A86 VanDerWaalsContact C-N 3.25Å; Y84-A86 PolarHBondContact O-N 3.32Å; Y84-S87 VanDerWaalsContact O-CB 3.3Å; Y84-S87 WeakPolarHBondContact O-CB 3.26Å; Y84-S87 PolarHBondContact O-N 2.85Å; Y84-S87 PolarHBondContact O-OG 3.05Å; Y84-G130 WeakPolarHBondContact CD1-O 3.35Å; Y84-G130 WeakPolarHBondContact CE1-O 3.49Å; Y84-K131 HydrophobicContact CE2-CG 4.06Å
85M98.4Very high98Very high1 Ų145.6 Ų45.61%0.00523%0.232CC..Hα-helixtrans-66.9-28.5180-70.2-67.2-63.300112.7K29 P30 L65 Y69 L81 V82 S87 V90K29-M85 HydrophobicContact CB-SD 3.89Å; K29-M85 HydrophobicContact CD-SD 3.65Å; K29-M85 HydrophobicContact CG-CE 4.05Å; K29-M85 HydrophobicContact CG-SD 3.54Å; K29-M85 VanDerWaalsContact CG-SD 3.54Å; P30-M85 WeakPolarHBondContact CG-O 3.46Å; L65-M85 HydrophobicContact CD1-CB 3.77Å; L65-M85 HydrophobicContact CD2-CB 3.62Å; L65-M85 HydrophobicContact CD2-CE 4.47Å; L65-M85 HydrophobicContact CD2-CG 4.5Å; L65-M85 HydrophobicContact CG-CB 4.29Å; Y69-M85 HydrophobicContact CE2-CB 4.48Å; Y69-M85 HydrophobicContact CE2-CG 3.86Å; L81-M85 HydrophobicContact CD1-CG 4.1Å; L81-M85 WeakPolarHBondContact O-CB 3.47Å; L81-M85 WeakPolarHBondContact O-CG 3.2Å; L81-M85 PolarHBondContact O-N 3.46Å; V82-M85 PolarHBondContact O-N 2.9Å; M85-S87 VanDerWaalsContact C-N 3.33Å; M85-V90 HydrophobicContact CE-CG1 4.46Å; M85-V90 HydrophobicContact CE-CG2 4.08Å
86A98.1Very high98.1Very high21 Ų2139.4 Ų39.417%0.17421%0.21CC..Hα-helixtrans-79.2-12.3173.600000113.7Q59 E62 L65 V82 K83 Y84 G88Q59-A86 PolarHBondContact NE2-O 3.23Å; E62-A86 HydrophobicContact CG-CB 4.03Å; L65-A86 HydrophobicContact CD1-CB 3.67Å; L65-A86 VanDerWaalsContact CD1-N 3.33Å; V82-A86 WeakPolarHBondContact O-CB 3.36Å; V82-A86 PolarHBondContact O-N 2.9Å; K83-A86 PolarHBondContact O-N 2.62Å; Y84-A86 VanDerWaalsContact C-N 3.25Å; Y84-A86 PolarHBondContact O-N 3.32Å; A86-G88 PolarHBondContact O-N 3.4Å; A86-G88 VanDerWaalsContact O-N 3.14Å
87S98.1Very high98.1Very high75 Ų7533.5 Ų33.552%0.52417%0.171SC..THydrogen-bonded Turntrans-71.7-6.8-17170.30000115.2K83 Y84 M85K83-S87 WeakPolarHBondContact O-CB 3.34Å; K83-S87 PolarHBondContact O-N 3.41Å; K83-S87 VanDerWaalsContact O-N 3.08Å; Y84-S87 VanDerWaalsContact O-CB 3.3Å; Y84-S87 WeakPolarHBondContact O-CB 3.26Å; Y84-S87 PolarHBondContact O-N 2.85Å; Y84-S87 PolarHBondContact O-OG 3.05Å; M85-S87 VanDerWaalsContact C-N 3.33Å
88G98.4Very high98.1Very high6 Ų633.5 Ų33.56%0.06218%0.175CC..SBendtrans-177-171.3178.200000112.3Q59 A86Q59-G88 PolarHBondContact NE2-O 2.96Å; A86-G88 PolarHBondContact O-N 3.4Å; A86-G88 VanDerWaalsContact O-N 3.14Å
89P98.8Very high98.1Very high44 Ų4436 Ų3629%0.28619%0.189SC..  trans-67.7145.6-176.527.7-35.5000112.1P30 V33 L57 V58P30-P89 WeakPolarHBondContact CA-O 3.37Å; V33-P89 HydrophobicContact CB-CG 4.32Å; V33-P89 HydrophobicContact CG1-CB 4.31Å; V33-P89 HydrophobicContact CG1-CG 3.74Å; V33-P89 WeakPolarHBondContact CG2-O 3.17Å; L57-P89 HydrophobicContact CD1-CB 3.88Å; L57-P89 HydrophobicContact CG-CB 4.41Å; V58-P89 WeakPolarHBondContact O-CA 3.47Å
90V98.9Very high98.1Very high0 Ų034.2 Ų34.20%017%0.172CC..EExtended strand (participates in β ladder)trans-120.4139.2176.11730000108.2A27 V28 P30 V58 M85 W150A27-V90 HydrophobicContact CB-CG1 3.87Å; V28-V90 WeakPolarHBondContact O-CA 3.34Å; V28-V90 WeakPolarHBondContact O-CG1 3.2Å; P30-V90 HydrophobicContact CG-CG2 4.03Å; V58-V90 HydrophobicContact CG2-CB 4.47Å; V58-V90 PolarHBondContact N-O 2.84Å; V58-V90 PolarHBondContact O-N 3.24Å; M85-V90 HydrophobicContact CE-CG1 4.46Å; M85-V90 HydrophobicContact CE-CG2 4.08Å; V90-W150 HydrophobicContact CG1-CH2 4.17Å; V90-W150 HydrophobicContact CG1-CZ3 4.2Å
91V98.9Very high98.2Very high6 Ų625.8 Ų25.84%0.03614%0.141CC..EExtended strand (participates in β ladder)trans-99.7104.3168-179.80000108.2A27 V28 V33 V38 L55 K56 L57 M93A27-V91 CarbonylContact C-O 3.58Å; A27-V91 VanDerWaalsContact CA-O 3.26Å; A27-V91 WeakPolarHBondContact CA-O 3.45Å; V28-V91 HydrophobicContact CB-CB 4.02Å; V28-V91 HydrophobicContact CG2-CB 4.14Å; V28-V91 PolarHBondContact N-O 3.12Å; V28-V91 PolarHBondContact O-N 3.5Å; V28-V91 VanDerWaalsContact O-N 3.11Å; V33-V91 HydrophobicContact CG2-CG2 3.97Å; V38-V91 HydrophobicContact CG1-CB 4.47Å; V38-V91 HydrophobicContact CG1-CG1 4.29Å; V38-V91 HydrophobicContact CG1-CG2 4Å; V38-V91 HydrophobicContact CG2-CG2 3.82Å; L55-V91 HydrophobicContact CD1-CG1 4.1Å; L55-V91 HydrophobicContact CD2-CG1 4.19Å; L55-V91 HydrophobicContact CG-CG1 3.92Å; K56-V91 WeakPolarHBondContact O-CA 3.33Å; L57-V91 HydrophobicContact CD1-CG2 3.53Å; V91-M93 HydrophobicContact CG1-CG 3.91Å; V91-M93 HydrophobicContact CG1-SD 4.27Å
92A98.9Very high98.2Very high0 Ų033.7 Ų33.70%017%0.169CC..EExtended strand (participates in β ladder)trans-82.8137.6173.800000109.5F25 L55 K56 W150 F151F25-A92 HydrophobicContact CE2-CB 3.96Å; F25-A92 HydrophobicContact CZ-CB 4.23Å; L55-A92 CarbonylContact C-O 3.59Å; L55-A92 WeakPolarHBondContact CA-O 3.33Å; K56-A92 HydrophobicContact CG-CB 4.27Å; K56-A92 PolarHBondContact N-O 3.03Å; K56-A92 PolarHBondContact O-N 3.32Å; A92-W150 HydrophobicContact CB-CD2 4.4Å; A92-W150 HydrophobicContact CB-CE3 3.64Å; A92-W150 HydrophobicContact CB-CZ3 4.11Å; A92-F151 HydrophobicContact CB-CE2 3.96Å; A92-F151 HydrophobicContact CB-CZ 3.82Å
93M98.9Very high98.2Very high0 Ų035.4 Ų35.40%018%0.179CC..EExtended strand (participates in β ladder)trans-142149.8-176-55.8176.6-68.100111L26 V28 I41 V42 L52 A54 L55 V91 W95L26-M93 HydrophobicContact CB-CE 3.94Å; L26-M93 PolarHBondContact N-O 3.07Å; L26-M93 PolarHBondContact O-N 3.36Å; L26-M93 VanDerWaalsContact O-O 3.1Å; V28-M93 HydrophobicContact CG2-CE 3.74Å; I41-M93 HydrophobicContact CG2-CE 4.23Å; V42-M93 HydrophobicContact CG2-SD 3.77Å; L52-M93 HydrophobicContact CD1-CB 4.26Å; A54-M93 CarbonylContact O-C 3.57Å; A54-M93 VanDerWaalsContact O-CA 3.3Å; A54-M93 WeakPolarHBondContact O-CA 3.44Å; L55-M93 HydrophobicContact CD1-CG 3.94Å; L55-M93 HydrophobicContact CD1-SD 4.1Å; L55-M93 HydrophobicContact CG-CG 4.1Å; V91-M93 HydrophobicContact CG1-CG 3.91Å; V91-M93 HydrophobicContact CG1-SD 4.27Å; M93-W95 HydrophobicContact SD-CZ2 4.26Å
94V98.8Very high98.2Very high0 Ų028.6 Ų28.60%015%0.149CC..EExtended strand (participates in β ladder)trans-122.2123.3168.5-174.10000108.6R23 T24 V53 A54 I147 F151 L156R23-V94 HydrophobicContact CB-CG1 4.12Å; R23-V94 HydrophobicContact CG-CG1 4.4Å; T24-V94 WeakPolarHBondContact O-CA 3.16Å; V53-V94 HydrophobicContact CG2-CB 3.77Å; V53-V94 HydrophobicContact CG2-CG1 3.5Å; V53-V94 WeakPolarHBondContact CG2-O 3.27Å; V53-V94 PolarHBondContact N-O 3.3Å; A54-V94 HydrophobicContact CB-CB 3.95Å; A54-V94 HydrophobicContact CB-CG2 3.91Å; A54-V94 PolarHBondContact N-O 2.98Å; A54-V94 PolarHBondContact O-N 3.12Å; V94-I147 HydrophobicContact CG1-CD1 3.73Å; V94-I147 HydrophobicContact CG1-CG1 4.01Å; V94-I147 HydrophobicContact CG2-CG1 4.03Å; V94-I147 HydrophobicContact CG2-CG2 4.22Å; V94-F151 HydrophobicContact CG2-CD2 3.49Å; V94-F151 VanDerWaalsContact CG2-CD2 3.49Å; V94-F151 HydrophobicContact CG2-CE2 3.5Å; V94-F151 VanDerWaalsContact CG2-CE2 3.5Å; V94-F151 HydrophobicContact CG2-CG 4.2Å; V94-F151 HydrophobicContact CG2-CZ 4.2Å; V94-L156 HydrophobicContact CB-CD2 4.33Å; V94-L156 HydrophobicContact CG1-CD2 4.45Å; V94-L156 HydrophobicContact CG2-CD2 3.94Å
95W98.7Very high98.2Very high0 Ų030.6 Ų30.60%016%0.157CC..EExtended strand (participates in β ladder)trans-113.5142.4179.6-68.488000110.1R23 T24 L26 V42 F45 E46 F50 K51 L52 M93 V100R23-W95 CarbonylContact C-O 3.57Å; R23-W95 WeakPolarHBondContact CA-O 3.36Å; T24-W95 HydrophobicContact CG2-CB 4.06Å; T24-W95 PolarHBondContact N-O 2.76Å; T24-W95 PolarHBondContact O-N 3.31Å; T24-W95 VanDerWaalsContact O-N 3.09Å; L26-W95 VanDerWaalsContact CD1-CD1 3.45Å; L26-W95 HydrophobicContact CD1-CG 4.2Å; V42-W95 HydrophobicContact CB-CZ2 4.47Å; V42-W95 HydrophobicContact CG1-CH2 4.06Å; V42-W95 HydrophobicContact CG1-CZ2 4.18Å; V42-W95 HydrophobicContact CG2-CZ2 4.45Å; F45-W95 HydrophobicContact CB-CD2 3.75Å; F45-W95 HydrophobicContact CB-CE3 3.77Å; F45-W95 HydrophobicContact CB-CH2 3.77Å; F45-W95 HydrophobicContact CB-CZ2 3.73Å; F45-W95 HydrophobicContact CB-CZ3 3.77Å; F45-W95 HydrophobicContact CD2-CZ2 4.41Å; F45-W95 HydrophobicContact CG-CD2 4.32Å; F45-W95 HydrophobicContact CG-CZ2 4.43Å; E46-W95 HydrophobicContact CG-CH2 3.66Å; E46-W95 HydrophobicContact CG-CZ3 3.97Å; F50-W95 HydrophobicContact CB-CE3 3.76Å; F50-W95 HydrophobicContact CB-CZ3 4.47Å; F50-W95 WeakPolarHBondContact O-CZ3 3.41Å; K51-W95 CarbonylContact O-C 3.59Å; K51-W95 WeakPolarHBondContact O-CA 3.37Å; L52-W95 HydrophobicContact CB-CE3 4.11Å; L52-W95 HydrophobicContact CB-CH2 3.86Å; L52-W95 HydrophobicContact CB-CZ2 4.38Å; L52-W95 HydrophobicContact CB-CZ3 3.73Å; L52-W95 HydrophobicContact CD1-CD2 4.1Å; L52-W95 HydrophobicContact CD1-CE3 4.45Å; L52-W95 HydrophobicContact CD1-CH2 4.08Å; L52-W95 HydrophobicContact CD1-CZ2 3.72Å; L52-W95 HydrophobicContact CD1-CZ3 4.44Å; L52-W95 HydrophobicContact CD2-CH2 4.46Å; L52-W95 HydrophobicContact CG-CH2 4.36Å; L52-W95 HydrophobicContact CG-CZ2 4.45Å; M93-W95 HydrophobicContact SD-CZ2 4.26Å; W95-V100 HydrophobicContact CB-CG2 4.17Å
96Q98.2Very high98.2Very high18 Ų1833.9 Ų33.98%0.08418%0.184CC..EExtended strand (participates in β ladder)trans-121.6141-179.1-168.4-176.1-68.900111.1A20 H21 E22 R23 K51 V53A20-Q96 PolarHBondContact O-NE2 2.98Å; H21-Q96 WeakPolarHBondContact O-CG 3.42Å; E22-Q96 CarbonylContact O-C 3.54Å; E22-Q96 WeakPolarHBondContact O-CA 3.42Å; E22-Q96 VanDerWaalsContact O-CG 3.3Å; E22-Q96 WeakPolarHBondContact O-CG 3.38Å; R23-Q96 HydrophobicContact CG-CB 3.99Å; R23-Q96 HydrophobicContact CG-CG 3.84Å; R23-Q96 VanDerWaalsContact NH2-OE1 3.11Å; K51-Q96 HydrophobicContact CB-CB 4.33Å; K51-Q96 PolarHBondContact N-O 3.24Å; K51-Q96 PolarHBondContact O-N 2.84Å; V53-Q96 HydrophobicContact CG1-CB 3.97Å
97G96.9Very high98.2Very high0 Ų035 Ų350%019%0.187CC..SBendtrans163.4177.617200000113.4G19 E22 D99 V100 Y168G19-G97 CarbonylContact O-C 3.58Å; E22-G97 PolarHBondContact O-N 3.43Å; G97-D99 PolarHBondContact O-N 3.05Å; G97-V100 WeakPolarHBondContact O-CB 3.29Å; G97-V100 PolarHBondContact O-N 2.94Å; G97-Y168 WeakPolarHBondContact CA-OH 3.3Å
98L96.3Very high98.3Very high88 Ų8831.4 Ų31.446%0.46116%0.162SC..THydrogen-bonded Turntrans-63.1127.6178.8179.664.6000111.4G19 V100 Y168G19-L98 WeakPolarHBondContact O-CA 3.47Å; L98-V100 PolarHBondContact O-N 3.28Å; L98-Y168 HydrophobicContact CB-CD1 4.44Å; L98-Y168 HydrophobicContact CB-CE1 3.89Å
99D96.6Very high98.3Very high71 Ų7131.6 Ų31.638%0.3816%0.163SC..THydrogen-bonded Turntrans46.834.9-178-66.1-13.8000112.4E22 G97 V101 R102 T103E22-D99 VanDerWaalsContact OE1-C 3.29Å; G97-D99 PolarHBondContact O-N 3.05Å; D99-V101 PolarHBondContact O-N 2.93Å; D99-R102 PolarHBondContact O-N 2.58Å; D99-T103 VanDerWaalsContact O-CB 3.26Å; D99-T103 WeakPolarHBondContact O-CB 3.38Å; D99-T103 PolarHBondContact O-N 3.18Å; D99-T103 PolarHBondContact O-OG1 3.43Å; D99-T103 VanDerWaalsContact O-OG1 3.12Å
100V98.3Very high98.2Very high0 Ų031.2 Ų31.20%016%0.164CC..Hα-helixtrans-61.3-32.8-170.268.10000111.9E22 T24 F50 W95 G97 L98 S104E22-V100 HydrophobicContact CB-CG1 4.11Å; E22-V100 HydrophobicContact CG-CG1 3.89Å; E22-V100 WeakPolarHBondContact O-CG1 3.5Å; E22-V100 PolarHBondContact OE1-N 2.6Å; T24-V100 HydrophobicContact CG2-CB 4.43Å; T24-V100 HydrophobicContact CG2-CG1 4.1Å; T24-V100 HydrophobicContact CG2-CG2 3.67Å; F50-V100 HydrophobicContact CB-CG2 4.47Å; F50-V100 HydrophobicContact CD1-CB 4.26Å; F50-V100 HydrophobicContact CD1-CG2 3.79Å; F50-V100 HydrophobicContact CD2-CG2 3.77Å; F50-V100 HydrophobicContact CE1-CB 3.98Å; F50-V100 HydrophobicContact CE1-CG2 3.83Å; F50-V100 HydrophobicContact CE2-CG2 3.8Å; F50-V100 HydrophobicContact CG-CG2 3.76Å; F50-V100 HydrophobicContact CZ-CB 4.16Å; F50-V100 HydrophobicContact CZ-CG2 3.83Å; W95-V100 HydrophobicContact CB-CG2 4.17Å; G97-V100 WeakPolarHBondContact O-CB 3.29Å; G97-V100 PolarHBondContact O-N 2.94Å; L98-V100 PolarHBondContact O-N 3.28Å; V100-S104 WeakPolarHBondContact O-CA 3.47Å; V100-S104 WeakPolarHBondContact O-CB 3.32Å; V100-S104 PolarHBondContact O-N 2.86Å; V100-S104 PolarHBondContact O-OG 3.05Å
101V98.4Very high98.1Very high8 Ų834.8 Ų34.85%0.04819%0.186CC..Hα-helixtrans-63.4-57.8175.6174.90000109.7E22 D99 T103 S104 R105 V140 A143E22-V101 HydrophobicContact CG-CG2 4.32Å; E22-V101 WeakPolarHBondContact OE1-CB 3.49Å; E22-V101 WeakPolarHBondContact OE1-CG2 3.44Å; E22-V101 PolarHBondContact OE1-N 3.41Å; D99-V101 PolarHBondContact O-N 2.93Å; V101-T103 VanDerWaalsContact C-N 3.34Å; V101-T103 PolarHBondContact O-N 3.24Å; V101-S104 PolarHBondContact O-N 3.11Å; V101-R105 WeakPolarHBondContact O-CG 3.36Å; V101-R105 PolarHBondContact O-N 3.39Å; V101-V140 HydrophobicContact CG2-CG2 4.23Å; V101-A143 HydrophobicContact CG2-CB 3.98Å
102R98.1Very high98Very high194 Ų19437.1 Ų37.173%0.73220%0.198SC*.Hα-helixtrans-59.3-46.3-178.5179.5-176.9177.6-172.70.4111.4D99 R105 A106D99-R102 PolarHBondContact O-N 2.58Å; R102-R105 WeakPolarHBondContact O-CB 3.17Å; R102-R105 PolarHBondContact O-N 2.92Å; R102-A106 PolarHBondContact O-N 3.39Å; R102-A106 VanDerWaalsContact O-N 3.12Å
103T98Very high97.9Very high35 Ų3537.6 Ų37.622%0.21520%0.201CC..Hα-helixtrans-73.8-35.4-175-63.10000111.7K48 F50 D99 V101 R105 A106 L107K48-T103 HydrophobicContact CD-CG2 4.4Å; K48-T103 HydrophobicContact CG-CG2 4.36Å; F50-T103 HydrophobicContact CE2-CG2 3.97Å; F50-T103 HydrophobicContact CZ-CG2 3.49Å; F50-T103 VanDerWaalsContact CZ-CG2 3.49Å; D99-T103 VanDerWaalsContact O-CB 3.26Å; D99-T103 WeakPolarHBondContact O-CB 3.38Å; D99-T103 PolarHBondContact O-N 3.18Å; D99-T103 PolarHBondContact O-OG1 3.43Å; D99-T103 VanDerWaalsContact O-OG1 3.12Å; V101-T103 VanDerWaalsContact C-N 3.34Å; V101-T103 PolarHBondContact O-N 3.24Å; T103-R105 VanDerWaalsContact C-N 3.33Å; T103-R105 PolarHBondContact O-N 3.06Å; T103-A106 WeakPolarHBondContact O-CB 3.4Å; T103-A106 PolarHBondContact O-N 3.35Å; T103-L107 PolarHBondContact O-N 2.98Å
104S98.6Very high97.8Very high1 Ų141.7 Ų41.71%0.00724%0.235CC..Hα-helixtrans-64.3-39.2172.2-63.50000111.5V100 V101 A106 L107 I108V100-S104 WeakPolarHBondContact O-CA 3.47Å; V100-S104 WeakPolarHBondContact O-CB 3.32Å; V100-S104 PolarHBondContact O-N 2.86Å; V100-S104 PolarHBondContact O-OG 3.05Å; V101-S104 PolarHBondContact O-N 3.11Å; S104-A106 VanDerWaalsContact C-N 3.31Å; S104-A106 PolarHBondContact O-N 2.89Å; S104-L107 PolarHBondContact O-N 3.4Å; S104-I108 WeakPolarHBondContact O-CB 3.33Å; S104-I108 WeakPolarHBondContact O-CD1 3.2Å; S104-I108 WeakPolarHBondContact O-CG1 3.28Å; S104-I108 PolarHBondContact O-N 2.83Å
105R98.5Very high97.8Very high75 Ų7546.9 Ų46.928%0.28326%0.263SS..Hα-helixtrans-60.4-40.2173.2-71.7-59.9-54.3-162.1-6.2112.3V101 R102 T103 I108 G109 G136 S137V101-R105 WeakPolarHBondContact O-CG 3.36Å; V101-R105 PolarHBondContact O-N 3.39Å; R102-R105 WeakPolarHBondContact O-CB 3.17Å; R102-R105 PolarHBondContact O-N 2.92Å; T103-R105 VanDerWaalsContact C-N 3.33Å; T103-R105 PolarHBondContact O-N 3.06Å; R105-I108 PolarHBondContact O-N 3.43Å; R105-G109 PolarHBondContact O-N 3.06Å; R105-G109 VanDerWaalsContact O-N 3.15Å; R105-G136 WeakPolarHBondContact CD-O 3.14Å; R105-G136 PolarHBondContact NH1-O 3.16Å; R105-S137 VanDerWaalsContact CD-O 3.24Å; R105-S137 WeakPolarHBondContact CD-O 3.35Å; R105-S137 WeakPolarHBondContact CG-O 3.34Å
106A98.4Very high97.8Very high69 Ų6947.3 Ų47.357%0.5727%0.266SS*.Hα-helixtrans-64.9-43.2174.900000112.3R102 T103 S104 I108 G109R102-A106 PolarHBondContact O-N 3.39Å; R102-A106 VanDerWaalsContact O-N 3.12Å; T103-A106 WeakPolarHBondContact O-CB 3.4Å; T103-A106 PolarHBondContact O-N 3.35Å; S104-A106 VanDerWaalsContact C-N 3.31Å; S104-A106 PolarHBondContact O-N 2.89Å; A106-I108 VanDerWaalsContact C-N 3.33Å; A106-I108 PolarHBondContact O-N 2.89Å; A106-G109 PolarHBondContact O-N 3.35Å
107L98.4Very high97.8Very high45 Ų4550.1 Ų50.124%0.23629%0.287CS..Hα-helixtrans-64-36.8175.5-75.9172.7000113F45 K48 F50 T103 S104 T120 I121F45-L107 HydrophobicContact CD1-CD1 3.93Å; F45-L107 HydrophobicContact CE1-CB 4.26Å; F45-L107 HydrophobicContact CE1-CD1 3.97Å; K48-L107 HydrophobicContact CB-CD1 3.96Å; K48-L107 HydrophobicContact CD-CD1 4.41Å; K48-L107 HydrophobicContact CG-CD1 3.85Å; F50-L107 HydrophobicContact CE2-CD1 4.16Å; T103-L107 PolarHBondContact O-N 2.98Å; S104-L107 PolarHBondContact O-N 3.4Å; L107-T120 CarbonylContact O-C 3.53Å; L107-T120 VanDerWaalsContact O-CA 3.32Å; L107-T120 WeakPolarHBondContact O-CA 3.14Å; L107-T120 WeakPolarHBondContact O-CB 3.39Å; L107-I121 PolarHBondContact O-N 3.3Å
108I98.8Very high97.8Very high0 Ų056 Ų560%033%0.325CS..Hα-helixtrans-67.9-42.1179.8-73.4165.9000111.4L26 F45 S104 R105 A106 I121 R122 I134L26-I108 HydrophobicContact CD2-CD1 3.92Å; F45-I108 HydrophobicContact CZ-CD1 4.46Å; F45-I108 HydrophobicContact CZ-CG1 4.09Å; S104-I108 WeakPolarHBondContact O-CB 3.33Å; S104-I108 WeakPolarHBondContact O-CD1 3.2Å; S104-I108 WeakPolarHBondContact O-CG1 3.28Å; S104-I108 PolarHBondContact O-N 2.83Å; R105-I108 PolarHBondContact O-N 3.43Å; A106-I108 VanDerWaalsContact C-N 3.33Å; A106-I108 PolarHBondContact O-N 2.89Å; I108-I121 HydrophobicContact CG1-CD1 4.32Å; I108-R122 HydrophobicContact CG2-CG 4.26Å; I108-R122 WeakPolarHBondContact O-CB 3.49Å; I108-R122 WeakPolarHBondContact O-CG 3.48Å; I108-R122 PolarHBondContact O-N 2.98Å; I108-I134 HydrophobicContact CB-CG2 4.37Å; I108-I134 HydrophobicContact CD1-CD1 4.35Å; I108-I134 HydrophobicContact CD1-CG2 4.47Å; I108-I134 HydrophobicContact CG1-CD1 4.18Å; I108-I134 HydrophobicContact CG1-CG2 3.95Å; I108-I134 HydrophobicContact CG2-CG2 3.69Å
109G98.5Very high97.9Very high9 Ų954.2 Ų54.29%0.09333%0.327CS..  trans87173.9-175.100000114.1R105 A106 R122R105-G109 PolarHBondContact O-N 3.06Å; R105-G109 VanDerWaalsContact O-N 3.15Å; A106-G109 PolarHBondContact O-N 3.35Å; G109-R122 PolarHBondContact O-NH1 3.4Å
110A98Very high98Very high37 Ų3751.6 Ų51.631%0.30631%0.314SS..  trans-56.7153.1-176.100000112.7N112 D115 A116 R122A110-N112 VanDerWaalsContact C-N 3.28Å; A110-N112 PolarHBondContact O-N 3.47Å; A110-D115 HydrophobicContact CB-CB 4Å; A110-D115 WeakPolarHBondContact CB-O 3.35Å; A110-A116 HydrophobicContact CB-CB 4.24Å; A110-R122 WeakPolarHBondContact O-CD 3.49Å; A110-R122 PolarHBondContact O-NH1 3.45Å
111T96.9Very high98Very high75 Ų7551.6 Ų51.646%0.4631%0.314SS..SBendtrans-61.7-38.5-179.5-61.30000112.2P113 V129 N132T111-P113 WeakPolarHBondContact O-CD 3.22Å; T111-V129 HydrophobicContact CG2-CG1 4.25Å; T111-N132 PolarHBondContact O-ND2 2.62Å; T111-N132 VanDerWaalsContact O-ND2 3.14Å
112N96.8Very high98Very high54 Ų5451.5 Ų51.529%0.28931%0.313SS..SBendtrans-84.6117.6170.9-179.812.9000109.3A110 A114 D115 A116 V129A110-N112 VanDerWaalsContact C-N 3.28Å; A110-N112 PolarHBondContact O-N 3.47Å; N112-A114 PolarHBondContact O-N 2.92Å; N112-A114 PolarHBondContact OD1-N 2.84Å; N112-D115 HydrophobicContact CB-CB 4.43Å; N112-D115 VanDerWaalsContact CB-OD2 3.3Å; N112-D115 WeakPolarHBondContact CB-OD2 3.48Å; N112-D115 PolarHBondContact ND2-OD2 3.15Å; N112-D115 PolarHBondContact O-N 3.03Å; N112-A116 PolarHBondContact O-N 3.25Å; N112-V129 HydrophobicContact CB-CG2 4.09Å; N112-V129 WeakPolarHBondContact OD1-CG2 3.35Å
113P96.8Very high98Very high10 Ų1043.7 Ų43.77%0.06529%0.292CS..G310 helixtrans-58-31-179.5-26.937000114.1T111 D115 A116 C126 N132T111-P113 WeakPolarHBondContact O-CD 3.22Å; P113-D115 PolarHBondContact O-N 2.93Å; P113-A116 WeakPolarHBondContact O-CB 3.48Å; P113-A116 PolarHBondContact O-N 3.43Å; P113-C126 HydrophobicContact CB-CB 3.65Å; P113-C126 WeakPolarHBondContact CB-O 3.49Å; P113-C126 HydrophobicContact CG-CB 3.34Å; P113-N132 HydrophobicContact CG-CB 4.46Å
114A96.8Very high98Very high86 Ų8645.1 Ų45.171%0.71130%0.299SS*.G310 helixtrans-63.6-24.7176.500000113.2N112N112-A114 PolarHBondContact O-N 2.92Å; N112-A114 PolarHBondContact OD1-N 2.84Å
115D98.3Very high98Very high109 Ų10947.4 Ų47.458%0.58331%0.308SS*.G310 helixtrans-99.91.1177.7-54.4-46.1000112A110 N112 P113 P117A110-D115 HydrophobicContact CB-CB 4Å; A110-D115 WeakPolarHBondContact CB-O 3.35Å; N112-D115 HydrophobicContact CB-CB 4.43Å; N112-D115 VanDerWaalsContact CB-OD2 3.3Å; N112-D115 WeakPolarHBondContact CB-OD2 3.48Å; N112-D115 PolarHBondContact ND2-OD2 3.15Å; N112-D115 PolarHBondContact O-N 3.03Å; P113-D115 PolarHBondContact O-N 2.93Å; D115-P117 WeakPolarHBondContact O-CD 3.29Å
116A98Very high98Very high9 Ų944.2 Ų44.27%0.07430%0.298CS..SBendtrans-90.4119-178.900000109.9A110 N112 P113 R122 G123A110-A116 HydrophobicContact CB-CB 4.24Å; N112-A116 PolarHBondContact O-N 3.25Å; P113-A116 WeakPolarHBondContact O-CB 3.48Å; P113-A116 PolarHBondContact O-N 3.43Å; A116-R122 HydrophobicContact CB-CB 3.92Å; A116-G123 WeakPolarHBondContact O-CA 3.29Å
117P97.5Very high97.9Very high78 Ų7848.1 Ų48.151%0.50631%0.308SS..PPolyproline II helixtrans-61.2149.2-178.5-24.734.4000112.9D115 T120D115-P117 WeakPolarHBondContact O-CD 3.29Å; P117-T120 HydrophobicContact CB-CG2 4.47Å; P117-T120 WeakPolarHBondContact O-CB 3.3Å; P117-T120 WeakPolarHBondContact O-CG2 3.25Å; P117-T120 PolarHBondContact O-N 3.48Å; P117-T120 PolarHBondContact O-OG1 3.16Å
118P97.9Very high97.8Very high123 Ų12352.2 Ų52.280%0.79933%0.325SS*.THydrogen-bonded Turntrans-51.8142.7168.4-2634.7000112T120P118-T120 VanDerWaalsContact C-N 3.31Å
119G97.7Very high97.6Very high50 Ų5055.8 Ų55.852%0.51535%0.347SS..THydrogen-bonded Turntrans89.9-16.2-174.300000114.3R44 D124R44-G119 PolarHBondContact NH1-O 2.99Å; G119-D124 WeakPolarHBondContact CA-OD1 3.38Å; G119-D124 PolarHBondContact N-OD1 3.28Å
120T98.7Very high97.4Very high16 Ų1657.7 Ų57.710%0.09837%0.367CS..SBendtrans-80.5154.6167.969.20000110.6L107 P117 P118 R122 G123 D124L107-T120 CarbonylContact O-C 3.53Å; L107-T120 VanDerWaalsContact O-CA 3.32Å; L107-T120 WeakPolarHBondContact O-CA 3.14Å; L107-T120 WeakPolarHBondContact O-CB 3.39Å; P117-T120 HydrophobicContact CB-CG2 4.47Å; P117-T120 WeakPolarHBondContact O-CB 3.3Å; P117-T120 WeakPolarHBondContact O-CG2 3.25Å; P117-T120 PolarHBondContact O-N 3.48Å; P117-T120 PolarHBondContact O-OG1 3.16Å; P118-T120 VanDerWaalsContact C-N 3.31Å; T120-R122 VanDerWaalsContact C-N 3.27Å; T120-R122 PolarHBondContact O-N 3.37Å; T120-G123 PolarHBondContact O-N 2.88Å; T120-G123 PolarHBondContact OG1-N 3.22Å; T120-D124 WeakPolarHBondContact O-CB 3.27Å; T120-D124 VanDerWaalsContact O-CG 3.25Å; T120-D124 PolarHBondContact O-N 3.14Å
121I98.7Very high97.4Very high1 Ų161.8 Ų61.81%0.00538%0.378CS..Hα-helixtrans-57.5-43.1-179.2-63.2172.2000111I41 R44 F45 L107 I108 F125 L133 I134I41-I121 HydrophobicContact CG1-CG2 4.41Å; I41-I121 HydrophobicContact CG2-CD1 4.4Å; R44-I121 HydrophobicContact CB-CD1 4.39Å; R44-I121 HydrophobicContact CG-CD1 4.44Å; R44-I121 HydrophobicContact CG-CG1 4.17Å; F45-I121 HydrophobicContact CE2-CD1 3.77Å; F45-I121 HydrophobicContact CZ-CD1 3.74Å; L107-I121 PolarHBondContact O-N 3.3Å; I108-I121 HydrophobicContact CG1-CD1 4.32Å; I121-F125 HydrophobicContact CG2-CD2 4.24Å; I121-F125 WeakPolarHBondContact O-CB 3.39Å; I121-F125 VanDerWaalsContact O-CD2 3.29Å; I121-F125 WeakPolarHBondContact O-CD2 3.29Å; I121-F125 PolarHBondContact O-N 3.46Å; I121-L133 HydrophobicContact CG2-CD2 3.62Å; I121-I134 HydrophobicContact CB-CG2 4.49Å; I121-I134 HydrophobicContact CD1-CD1 4.03Å; I121-I134 HydrophobicContact CG2-CG2 3.96Å
122R98.7Very high97.4Very high6 Ų658.4 Ų58.42%0.02336%0.357CS..Hα-helixtrans-75-37.6179.7-69.3174.6-178.6154.1-0.1112.7I108 G109 A110 A116 T120 D124 C126 N132 I134I108-R122 HydrophobicContact CG2-CG 4.26Å; I108-R122 WeakPolarHBondContact O-CB 3.49Å; I108-R122 WeakPolarHBondContact O-CG 3.48Å; I108-R122 PolarHBondContact O-N 2.98Å; G109-R122 PolarHBondContact O-NH1 3.4Å; A110-R122 WeakPolarHBondContact O-CD 3.49Å; A110-R122 PolarHBondContact O-NH1 3.45Å; A116-R122 HydrophobicContact CB-CB 3.92Å; T120-R122 VanDerWaalsContact C-N 3.27Å; T120-R122 PolarHBondContact O-N 3.37Å; R122-D124 VanDerWaalsContact C-N 3.31Å; R122-D124 PolarHBondContact O-N 2.96Å; R122-C126 HydrophobicContact CB-CB 4.3Å; R122-C126 VanDerWaalsContact O-CB 3.27Å; R122-C126 WeakPolarHBondContact O-CB 3.38Å; R122-C126 PolarHBondContact O-N 2.7Å; R122-N132 HydrophobicContact CG-CB 4.48Å; R122-N132 PolarHBondContact NE-O 3.14Å; R122-I134 PolarHBondContact NH2-O 2.97Å
123G98.2Very high97.5Very high29 Ų2955.9 Ų55.930%0.29934%0.343SS..Hα-helixtrans-64.2-35.4175.800000112.8A116 T120A116-G123 WeakPolarHBondContact O-CA 3.29Å; T120-G123 PolarHBondContact O-N 2.88Å; T120-G123 PolarHBondContact OG1-N 3.22Å
124D98.5Very high97.6Very high66 Ų6655.4 Ų55.435%0.35334%0.34SS..Hα-helixtrans-80.6-32.4-179.1-68.3-14.2000113.4R44 G119 T120 R122R44-D124 IonicContact CZ-OD2 2.92Å; R44-D124 VanDerWaalsContact CZ-OD2 3.3Å; R44-D124 IonicContact NH1-OD2 2.91Å; R44-D124 PolarHBondContact NH1-OD2 3.49Å; R44-D124 IonicContact NH2-OD2 2.77Å; R44-D124 PolarHBondContact NH2-OD2 3.11Å; G119-D124 WeakPolarHBondContact CA-OD1 3.38Å; G119-D124 PolarHBondContact N-OD1 3.28Å; T120-D124 WeakPolarHBondContact O-CB 3.27Å; T120-D124 VanDerWaalsContact O-CG 3.25Å; T120-D124 PolarHBondContact O-N 3.14Å; R122-D124 VanDerWaalsContact C-N 3.31Å; R122-D124 PolarHBondContact O-N 2.96Å
125F98.4Very high97.6Very high48 Ų4852.3 Ų52.321%0.21131%0.311CS..Hα-helixtrans-128-9.9-163.7-58.1-58.1000116R35 L37 E40 I121 L133R35-F125 VanDerWaalsContact CZ-O 3.29Å; R35-F125 PolarHBondContact NH1-O 2.92Å; R35-F125 PolarHBondContact NH2-O 3.38Å; L37-F125 HydrophobicContact CD1-CB 4.32Å; L37-F125 HydrophobicContact CD1-CG 4.42Å; E40-F125 HydrophobicContact CG-CE2 3.69Å; E40-F125 HydrophobicContact CG-CZ 3.54Å; I121-F125 HydrophobicContact CG2-CD2 4.24Å; I121-F125 WeakPolarHBondContact O-CB 3.39Å; I121-F125 VanDerWaalsContact O-CD2 3.29Å; I121-F125 WeakPolarHBondContact O-CD2 3.29Å; I121-F125 PolarHBondContact O-N 3.46Å; F125-L133 HydrophobicContact CB-CD1 3.45Å; F125-L133 VanDerWaalsContact CB-CD1 3.45Å; F125-L133 HydrophobicContact CG-CD1 4.3Å
126C98.1Very high97.7Very high8 Ų847.2 Ų47.25%0.05428%0.284CS..  trans-110.1149.6-175.7-56.80000111.4P113 R122 N132 L133P113-C126 HydrophobicContact CB-CB 3.65Å; P113-C126 WeakPolarHBondContact CB-O 3.49Å; P113-C126 HydrophobicContact CG-CB 3.34Å; R122-C126 HydrophobicContact CB-CB 4.3Å; R122-C126 VanDerWaalsContact O-CB 3.27Å; R122-C126 WeakPolarHBondContact O-CB 3.38Å; R122-C126 PolarHBondContact O-N 2.7Å; C126-N132 VanDerWaalsContact SG-CA 3.58Å; C126-L133 WeakPolarHBondContact SG-CB 3.22Å
127I97.1Very high97.7Very high152 Ų15246.8 Ų46.878%0.77928%0.28SS*.  trans-120.1-45.7178.2-54.7-62.9000109.9
128E95.5Very high97.7Very high130 Ų13048 Ų4861%0.60728%0.283SS*.SBendtrans-111.9145.5-178.1-65-166.9155.800113G130 K131E128-G130 VanDerWaalsContact C-N 3.26Å; E128-G130 PolarHBondContact O-N 3.17Å; E128-K131 CarbonylContact O-C 3.36Å; E128-K131 PolarHBondContact O-N 2.95Å
129V95Very high97.6Very high75 Ų7544 Ų4446%0.45526%0.257SS..G310 helixtrans-56.7-39177.9-1720000112.4T111 N112 K131T111-V129 HydrophobicContact CG2-CG1 4.25Å; N112-V129 HydrophobicContact CB-CG2 4.09Å; N112-V129 WeakPolarHBondContact OD1-CG2 3.35Å; V129-K131 VanDerWaalsContact C-N 3.27Å; V129-K131 PolarHBondContact O-N 2.79Å
130G94.5Very high97.6Very high50 Ų5043.1 Ų43.152%0.51524%0.242SC..G310 helixtrans-68.5-23.4-176.200000114.2Y84 E128Y84-G130 WeakPolarHBondContact CD1-O 3.35Å; Y84-G130 WeakPolarHBondContact CE1-O 3.49Å; E128-G130 VanDerWaalsContact C-N 3.26Å; E128-G130 PolarHBondContact O-N 3.17Å
131K96.6Very high97.6Very high122 Ų12248.4 Ų48.453%0.5327%0.266SS..G310 helixtrans-129.970.3-179.7-65.7179.1-173.9169.10109.2D31 Y84 E128 V129D31-K131 HydrophobicContact CB-CB 4.38Å; D31-K131 VanDerWaalsContact OD2-C 3.22Å; Y84-K131 HydrophobicContact CE2-CG 4.06Å; E128-K131 CarbonylContact O-C 3.36Å; E128-K131 PolarHBondContact O-N 2.95Å; V129-K131 VanDerWaalsContact C-N 3.27Å; V129-K131 PolarHBondContact O-N 2.79Å
132N97.5Very high97.5Very high5 Ų548.4 Ų48.43%0.02727%0.266CS..  trans-104.427.3-174.970.6-4.6000113.6K29 T111 P113 R122 C126 I134K29-N132 PolarHBondContact NZ-OD1 3.07Å; T111-N132 PolarHBondContact O-ND2 2.62Å; T111-N132 VanDerWaalsContact O-ND2 3.14Å; P113-N132 HydrophobicContact CG-CB 4.46Å; R122-N132 HydrophobicContact CG-CB 4.48Å; R122-N132 PolarHBondContact NE-O 3.14Å; C126-N132 VanDerWaalsContact SG-CA 3.58Å; N132-I134 PolarHBondContact O-N 3.08Å
133L98Very high97.5Very high0 Ų048.1 Ų48.10%027%0.265CS..SBendtrans69.5-38.3156.7-167160000118.3K29 D31 L37 I41 I121 F125 C126K29-L133 WeakPolarHBondContact CB-O 3.47Å; K29-L133 PolarHBondContact N-O 2.79Å; D31-L133 VanDerWaalsContact OD1-CA 3.27Å; D31-L133 WeakPolarHBondContact OD1-CA 3.4Å; D31-L133 WeakPolarHBondContact OD2-CA 3.5Å; D31-L133 PolarHBondContact OD2-N 3.09Å; D31-L133 VanDerWaalsContact OD2-N 3.08Å; L37-L133 HydrophobicContact CD1-CD1 3.42Å; L37-L133 VanDerWaalsContact CD1-CD1 3.42Å; L37-L133 HydrophobicContact CD1-CG 4.34Å; I41-L133 HydrophobicContact CD1-CD2 3.24Å; I41-L133 HydrophobicContact CD1-CG 4.38Å; I41-L133 HydrophobicContact CG1-CD2 3.73Å; I121-L133 HydrophobicContact CG2-CD2 3.62Å; F125-L133 HydrophobicContact CB-CD1 3.45Å; F125-L133 VanDerWaalsContact CB-CD1 3.45Å; F125-L133 HydrophobicContact CG-CD1 4.3Å; C126-L133 WeakPolarHBondContact SG-CB 3.22Å
134I98.8Very high97.4Very high0 Ų052.1 Ų52.10%027%0.271CS..EExtended strand (participates in β ladder)trans-144.1140.1-174.6-168.8172000112.2A27 I41 F45 I108 I121 R122 N132A27-I134 CarbonylContact O-C 3.58Å; A27-I134 WeakPolarHBondContact O-CA 3.3Å; I41-I134 HydrophobicContact CG2-CD1 3.51Å; F45-I134 HydrophobicContact CE2-CD1 3.68Å; F45-I134 HydrophobicContact CZ-CD1 3.94Å; I108-I134 HydrophobicContact CB-CG2 4.37Å; I108-I134 HydrophobicContact CD1-CD1 4.35Å; I108-I134 HydrophobicContact CD1-CG2 4.47Å; I108-I134 HydrophobicContact CG1-CD1 4.18Å; I108-I134 HydrophobicContact CG1-CG2 3.95Å; I108-I134 HydrophobicContact CG2-CG2 3.69Å; I121-I134 HydrophobicContact CB-CG2 4.49Å; I121-I134 HydrophobicContact CD1-CD1 4.03Å; I121-I134 HydrophobicContact CG2-CG2 3.96Å; R122-I134 PolarHBondContact NH2-O 2.97Å; N132-I134 PolarHBondContact O-N 3.08Å
135H98.7Very high97.4Very high22 Ų2254.8 Ų54.810%0.10228%0.276CS..EExtended strand (participates in β ladder)trans-98.4147.1164.3175.282.2000109.9F25 L26 A27 H68 E146F25-H135 AromaticContact CD1-CD2 3.7Å; F25-H135 AromaticContact CE1-CD2 3.78Å; L26-H135 WeakPolarHBondContact CA-O 3.42Å; A27-H135 HydrophobicContact CB-CB 4.22Å; A27-H135 PolarHBondContact N-O 2.94Å; A27-H135 PolarHBondContact O-N 2.66Å; H68-H135 AromaticContact CE1-CD2 3.88Å; H68-H135 AromaticContact CE1-CE1 3.92Å; H68-H135 AromaticContact CE1-NE2 3.46Å; H68-H135 PolarHBondContact CE1-NE2 2.9Å; H68-H135 AromaticContact NE2-CD2 3.78Å; H68-H135 AromaticContact NE2-CE1 3.45Å; H68-H135 PolarHBondContact NE2-CE1 3.49Å; H68-H135 AromaticContact NE2-CG 4Å; H68-H135 AromaticContact NE2-ND1 3.85Å; H68-H135 AromaticContact NE2-NE2 3.43Å; H68-H135 PolarHBondContact NE2-NE2 2.91Å; H135-E146 IonicContact CD2-OE2 3.7Å; H135-E146 IonicContact CE1-OE1 3.17Å; H135-E146 IonicContact CE1-OE2 3.61Å; H135-E146 IonicContact NE2-OE1 2.7Å; H135-E146 PolarHBondContact NE2-OE1 2.95Å; H135-E146 IonicContact NE2-OE2 3.85Å; H135-E146 PolarHBondContact NE2-OE2 3.11Å
136G98.5Very high97.4Very high1 Ų153.1 Ų53.11%0.0127%0.269CS..EExtended strand (participates in β ladder)trans-152.9137167.400000110.6F25 R105F25-G136 WeakPolarHBondContact O-CA 3.41Å; R105-G136 WeakPolarHBondContact CD-O 3.14Å; R105-G136 PolarHBondContact NH1-O 3.16Å
137S98.5Very high97.4Very high0 Ų053.5 Ų53.50%027%0.27CS..  trans-51.7141.8-179.1-44.90000111.6F25 R105 A143 E146F25-S137 WeakPolarHBondContact CB-OG 3.37Å; F25-S137 PolarHBondContact N-OG 2.77Å; F25-S137 PolarHBondContact O-N 2.93Å; F25-S137 VanDerWaalsContact O-N 3.13Å; F25-S137 PolarHBondContact O-OG 2.97Å; F25-S137 VanDerWaalsContact O-OG 3.08Å; R105-S137 VanDerWaalsContact CD-O 3.24Å; R105-S137 WeakPolarHBondContact CD-O 3.35Å; R105-S137 WeakPolarHBondContact CG-O 3.34Å; S137-A143 WeakPolarHBondContact OG-CA 3.49Å; S137-E146 WeakPolarHBondContact CB-OE2 3.41Å; S137-E146 PolarHBondContact OG-OE2 2.89Å
138D97.2Very high97.5Very high105 Ų10550 Ų5056%0.56126%0.264SS*.SBendtrans-95.7-10.5-175.661.65.8000114.4S142D138-S142 PolarHBondContact N-OG 3.43Å; D138-S142 VanDerWaalsContact OD1-CB 3.26Å; D138-S142 WeakPolarHBondContact OD1-CB 3.4Å; D138-S142 PolarHBondContact OD1-OG 2.92Å
139S97.6Very high97.6Very high37 Ų3745.6 Ų45.626%0.25924%0.244SC..SBendtrans-153.3164.5-178.956.10000109.8E141 S142 A143S139-E141 PolarHBondContact O-N 2.77Å; S139-S142 PolarHBondContact N-OG 3.33Å; S139-S142 PolarHBondContact O-N 3.35Å; S139-S142 PolarHBondContact O-OG 2.92Å; S139-S142 VanDerWaalsContact O-OG 3.1Å; S139-S142 WeakPolarHBondContact OG-CB 3.44Å; S139-S142 PolarHBondContact OG-N 3.35Å; S139-S142 VanDerWaalsContact OG-N 3.08Å; S139-S142 PolarHBondContact OG-OG 2.87Å; S139-A143 WeakPolarHBondContact O-CB 3.27Å; S139-A143 PolarHBondContact O-N 3.35Å
140V97.3Very high97.8Very high32 Ų3242.5 Ų42.519%0.19422%0.224CC..Hα-helixtrans-67.3-34.2176.3-179.90000110E22 V101 A143 R144E22-V140 HydrophobicContact CG-CG2 4.41Å; E22-V140 WeakPolarHBondContact OE2-CG2 3.43Å; V101-V140 HydrophobicContact CG2-CG2 4.23Å; V140-A143 PolarHBondContact O-N 3.23Å; V140-R144 VanDerWaalsContact CG1-NH2 3.29Å; V140-R144 WeakPolarHBondContact O-CG 3.48Å; V140-R144 PolarHBondContact O-N 2.79Å
141E97.2Very high98Very high127 Ų12740.6 Ų40.659%0.59320%0.202SC*.Hα-helixtrans-64.3-49175.7-65.567.9-149.200111.2S139 A143 R144 R145S139-E141 PolarHBondContact O-N 2.77Å; E141-A143 VanDerWaalsContact C-N 3.34Å; E141-R144 PolarHBondContact O-N 2.76Å; E141-R145 PolarHBondContact O-N 2.71Å
142S97.6Very high98Very high1 Ų141.9 Ų41.91%0.00720%0.203CC..Hα-helixtrans-65.1-40.117666.20000111.2D138 S139 R144 R145 E146D138-S142 PolarHBondContact N-OG 3.43Å; D138-S142 VanDerWaalsContact OD1-CB 3.26Å; D138-S142 WeakPolarHBondContact OD1-CB 3.4Å; D138-S142 PolarHBondContact OD1-OG 2.92Å; S139-S142 PolarHBondContact N-OG 3.33Å; S139-S142 PolarHBondContact O-N 3.35Å; S139-S142 PolarHBondContact O-OG 2.92Å; S139-S142 VanDerWaalsContact O-OG 3.1Å; S139-S142 WeakPolarHBondContact OG-CB 3.44Å; S139-S142 PolarHBondContact OG-N 3.35Å; S139-S142 VanDerWaalsContact OG-N 3.08Å; S139-S142 PolarHBondContact OG-OG 2.87Å; S142-R144 PolarHBondContact O-N 3.41Å; S142-R145 PolarHBondContact O-N 3.06Å; S142-E146 VanDerWaalsContact O-CB 3.27Å; S142-E146 WeakPolarHBondContact O-CB 3.36Å; S142-E146 WeakPolarHBondContact O-CG 3.22Å; S142-E146 PolarHBondContact O-N 2.91Å
143A98.3Very high97.9Very high0 Ų045.2 Ų45.20%023%0.232CC..Hα-helixtrans-56.4-47.8174.700000112.6R23 V101 S137 S139 V140 E141 R145 E146 I147R23-A143 WeakPolarHBondContact O-CB 2.97Å; V101-A143 HydrophobicContact CG2-CB 3.98Å; S137-A143 WeakPolarHBondContact OG-CA 3.49Å; S139-A143 WeakPolarHBondContact O-CB 3.27Å; S139-A143 PolarHBondContact O-N 3.35Å; V140-A143 PolarHBondContact O-N 3.23Å; E141-A143 VanDerWaalsContact C-N 3.34Å; A143-R145 PolarHBondContact O-N 2.93Å; A143-E146 PolarHBondContact O-N 3.14Å; A143-I147 WeakPolarHBondContact O-CB 3.11Å; A143-I147 WeakPolarHBondContact O-CD1 3.35Å; A143-I147 WeakPolarHBondContact O-CG1 3.19Å; A143-I147 PolarHBondContact O-N 2.73Å
144R97Very high97.7Very high114 Ų11450.5 Ų50.543%0.4326%0.26SS..Hα-helixtrans-60.2-47.2178.7-72.9172.8-170.2152.710.3112.2V140 E141 S142 I147 A148V140-R144 VanDerWaalsContact CG1-NH2 3.29Å; V140-R144 WeakPolarHBondContact O-CG 3.48Å; V140-R144 PolarHBondContact O-N 2.79Å; E141-R144 PolarHBondContact O-N 2.76Å; S142-R144 PolarHBondContact O-N 3.41Å; R144-I147 PolarHBondContact O-N 2.94Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.29Å
145R97.9Very high97.7Very high121 Ų12152.8 Ų52.846%0.45727%0.271SS..Hα-helixtrans-63.1-45.6178.8179.417955.9-157.4-3.1111.4E71 E141 S142 A143 A148 L149E71-R145 IonicContact OE1-CZ 3.64Å; E71-R145 IonicContact OE1-NH1 2.94Å; E71-R145 PolarHBondContact OE1-NH1 2.91Å; E71-R145 IonicContact OE1-NH2 2.94Å; E71-R145 PolarHBondContact OE1-NH2 3.25Å; E71-R145 IonicContact OE2-NH2 3.76Å; E71-R145 PolarHBondContact OE2-NH2 3.19Å; E141-R145 PolarHBondContact O-N 2.71Å; S142-R145 PolarHBondContact O-N 3.06Å; A143-R145 PolarHBondContact O-N 2.93Å; R145-A148 PolarHBondContact O-N 3.37Å; R145-L149 WeakPolarHBondContact O-CB 3.46Å; R145-L149 PolarHBondContact O-N 3.39Å
146E98.6Very high97.6Very high14 Ų1453.5 Ų53.57%0.06528%0.275CS..Hα-helixtrans-65.2-43.1178.6-69.5173.4-172.300111.5F25 H68 H135 S137 S142 A143 A148 L149 W150F25-E146 HydrophobicContact CB-CB 3.69Å; F25-E146 HydrophobicContact CD1-CB 3.84Å; F25-E146 HydrophobicContact CD1-CG 4.45Å; F25-E146 WeakPolarHBondContact CD1-OE2 3.43Å; F25-E146 HydrophobicContact CG-CB 3.8Å; H68-E146 IonicContact CE1-OE1 3.79Å; H68-E146 IonicContact CE1-OE2 3.44Å; H135-E146 IonicContact CD2-OE2 3.7Å; H135-E146 IonicContact CE1-OE1 3.17Å; H135-E146 IonicContact CE1-OE2 3.61Å; H135-E146 IonicContact NE2-OE1 2.7Å; H135-E146 PolarHBondContact NE2-OE1 2.95Å; H135-E146 IonicContact NE2-OE2 3.85Å; H135-E146 PolarHBondContact NE2-OE2 3.11Å; S137-E146 WeakPolarHBondContact CB-OE2 3.41Å; S137-E146 PolarHBondContact OG-OE2 2.89Å; S142-E146 VanDerWaalsContact O-CB 3.27Å; S142-E146 WeakPolarHBondContact O-CB 3.36Å; S142-E146 WeakPolarHBondContact O-CG 3.22Å; S142-E146 PolarHBondContact O-N 2.91Å; A143-E146 PolarHBondContact O-N 3.14Å; E146-A148 PolarHBondContact O-N 2.92Å; E146-L149 PolarHBondContact O-N 3.4Å; E146-W150 PolarHBondContact O-N 2.94Å; E146-W150 VanDerWaalsContact O-N 3.08Å
147I98.5Very high97.5Very high15 Ų1558.6 Ų58.68%0.07730%0.301CS..Hα-helixtrans-59.3-48.8174.9-68.7165.8000110.4R23 F25 V94 A143 R144 L149 W150 F151 L156R23-I147 HydrophobicContact CB-CD1 3.67Å; F25-I147 HydrophobicContact CB-CG1 3.93Å; V94-I147 HydrophobicContact CG1-CD1 3.73Å; V94-I147 HydrophobicContact CG1-CG1 4.01Å; V94-I147 HydrophobicContact CG2-CG1 4.03Å; V94-I147 HydrophobicContact CG2-CG2 4.22Å; A143-I147 WeakPolarHBondContact O-CB 3.11Å; A143-I147 WeakPolarHBondContact O-CD1 3.35Å; A143-I147 WeakPolarHBondContact O-CG1 3.19Å; A143-I147 PolarHBondContact O-N 2.73Å; R144-I147 PolarHBondContact O-N 2.94Å; I147-L149 PolarHBondContact O-N 3.14Å; I147-W150 PolarHBondContact O-N 3.4Å; I147-F151 PolarHBondContact O-N 3.15Å; I147-L156 HydrophobicContact CG2-CD1 3.89Å; I147-L156 HydrophobicContact CG2-CD2 4.14Å
148A98.2Very high97.1Very high78 Ų7864.1 Ų64.165%0.64534%0.339SS*.Hα-helixtrans-63.9-30.3-179.300000113.1R144 R145 E146R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 3.29Å; R145-A148 PolarHBondContact O-N 3.37Å; E146-A148 PolarHBondContact O-N 2.92Å
149L98.1Very high97Very high38 Ų3864.7 Ų64.720%0.19933%0.333CS..Hα-helixtrans-73.6-36.9177.2-17860.3000112.3L64 E67 H68 R145 E146 I147L64-L149 HydrophobicContact CD1-CD1 3.63Å; L64-L149 HydrophobicContact CD1-CD2 4.17Å; L64-L149 HydrophobicContact CD1-CG 3.56Å; E67-L149 HydrophobicContact CB-CD1 4.36Å; E67-L149 HydrophobicContact CB-CD2 4.16Å; E67-L149 HydrophobicContact CG-CD1 3.93Å; E67-L149 HydrophobicContact CG-CD2 4.01Å; E67-L149 WeakPolarHBondContact OE1-CD1 3.42Å; E67-L149 WeakPolarHBondContact OE2-CD1 3.37Å; H68-L149 VanDerWaalsContact CA-CD2 3.48Å; H68-L149 HydrophobicContact CB-CD2 3.66Å; R145-L149 WeakPolarHBondContact O-CB 3.46Å; R145-L149 PolarHBondContact O-N 3.39Å; E146-L149 PolarHBondContact O-N 3.4Å; I147-L149 PolarHBondContact O-N 3.14Å
150W98.6Very high96.7Very high10 Ų1071 Ų714%0.03836%0.358CS..Hα-helixtrans-96.9-24.2-173.8-73.977.4000114F25 K56 V58 A60 L64 L65 H68 V90 A92 E146 I147F25-W150 HydrophobicContact CD2-CB 4.2Å; F25-W150 HydrophobicContact CD2-CG 4.25Å; F25-W150 HydrophobicContact CE1-CD2 4.48Å; F25-W150 HydrophobicContact CE1-CG 4.43Å; F25-W150 AromaticContact CE1-NE1 3.96Å; F25-W150 HydrophobicContact CE2-CB 3.5Å; F25-W150 AromaticContact CE2-CD1 3.69Å; F25-W150 AromaticContact CE2-CD2 3.75Å; F25-W150 HydrophobicContact CE2-CD2 3.75Å; F25-W150 HydrophobicContact CE2-CE3 4.36Å; F25-W150 AromaticContact CE2-CG 3.34Å; F25-W150 HydrophobicContact CE2-CG 3.34Å; F25-W150 HydrophobicContact CZ-CB 4.15Å; F25-W150 AromaticContact CZ-CD1 3.56Å; F25-W150 AromaticContact CZ-CD2 3.44Å; F25-W150 HydrophobicContact CZ-CD2 3.44Å; F25-W150 VanDerWaalsContact CZ-CD2 3.44Å; F25-W150 AromaticContact CZ-CE2 3.53Å; F25-W150 HydrophobicContact CZ-CE3 4.08Å; F25-W150 AromaticContact CZ-CG 3.45Å; F25-W150 HydrophobicContact CZ-CG 3.45Å; F25-W150 VanDerWaalsContact CZ-CG 3.45Å; F25-W150 HydrophobicContact CZ-CZ2 4.21Å; F25-W150 AromaticContact CZ-NE1 3.58Å; K56-W150 WeakPolarHBondContact CE-O 3.4Å; K56-W150 PolarHBondContact NZ-O 3.12Å; V58-W150 HydrophobicContact CG2-CE3 4.3Å; V58-W150 HydrophobicContact CG2-CZ3 3.75Å; A60-W150 HydrophobicContact CB-CH2 3.73Å; A60-W150 HydrophobicContact CB-CZ3 4.08Å; L64-W150 HydrophobicContact CD2-CD2 4.28Å; L64-W150 HydrophobicContact CD2-CE3 4.13Å; L64-W150 HydrophobicContact CD2-CH2 4.24Å; L64-W150 HydrophobicContact CD2-CZ2 4.36Å; L64-W150 HydrophobicContact CD2-CZ3 4.12Å; L65-W150 HydrophobicContact CD2-CH2 4.13Å; L65-W150 HydrophobicContact CD2-CZ2 4.07Å; H68-W150 AromaticContact CE1-NE1 3.8Å; H68-W150 AromaticContact CG-NE1 3.63Å; H68-W150 AromaticContact ND1-CD1 3.9Å; H68-W150 AromaticContact ND1-NE1 3.07Å; H68-W150 PolarHBondContact ND1-NE1 2.87Å; V90-W150 HydrophobicContact CG1-CH2 4.17Å; V90-W150 HydrophobicContact CG1-CZ3 4.2Å; A92-W150 HydrophobicContact CB-CD2 4.4Å; A92-W150 HydrophobicContact CB-CE3 3.64Å; A92-W150 HydrophobicContact CB-CZ3 4.11Å; E146-W150 PolarHBondContact O-N 2.94Å; E146-W150 VanDerWaalsContact O-N 3.08Å; I147-W150 PolarHBondContact O-N 3.4Å
151F98.4Very high96.4Very high11 Ų1171.3 Ų71.35%0.04836%0.359CS..  trans-133.4135.8-174.1-66.4-87.5000111.8F25 A54 K56 A92 V94 I147 E155 L156F25-F151 HydrophobicContact CD2-CE2 4.16Å; F25-F151 AromaticContact CE2-CE2 3.96Å; F25-F151 HydrophobicContact CE2-CE2 3.96Å; A54-F151 HydrophobicContact CB-CD1 3.75Å; A54-F151 HydrophobicContact CB-CE1 3.56Å; A54-F151 HydrophobicContact CB-CG 4.31Å; A54-F151 HydrophobicContact CB-CZ 3.99Å; K56-F151 HydrophobicContact CD-CD1 4.32Å; K56-F151 HydrophobicContact CD-CE1 3.86Å; K56-F151 HydrophobicContact CD-CZ 4.49Å; K56-F151 HydrophobicContact CG-CE1 3.7Å; K56-F151 HydrophobicContact CG-CZ 4Å; A92-F151 HydrophobicContact CB-CE2 3.96Å; A92-F151 HydrophobicContact CB-CZ 3.82Å; V94-F151 HydrophobicContact CG2-CD2 3.49Å; V94-F151 VanDerWaalsContact CG2-CD2 3.49Å; V94-F151 HydrophobicContact CG2-CE2 3.5Å; V94-F151 VanDerWaalsContact CG2-CE2 3.5Å; V94-F151 HydrophobicContact CG2-CG 4.2Å; V94-F151 HydrophobicContact CG2-CZ 4.2Å; I147-F151 PolarHBondContact O-N 3.15Å; F151-E155 WeakPolarHBondContact CA-OE2 3.42Å; F151-E155 HydrophobicContact CB-CB 4.36Å; F151-E155 HydrophobicContact CD1-CB 3.94Å; F151-L156 HydrophobicContact CB-CD2 3.87Å; F151-L156 HydrophobicContact CG-CD2 4.21Å
152R97.5Very high96.3Very high148 Ų14870.1 Ų70.156%0.55837%0.365SS*.  trans-72.2157.5164.6-55.6-171.3-52.7-95.3-1.2110D154 E155R152-D154 WeakPolarHBondContact CB-OD1 3.41Å; R152-D154 IonicContact CZ-OD1 3.95Å; R152-D154 IonicContact CZ-OD2 3.87Å; R152-D154 IonicContact NE-OD1 3.68Å; R152-D154 PolarHBondContact NE-OD1 2.81Å; R152-D154 IonicContact NE-OD2 3.75Å; R152-D154 PolarHBondContact NE-OD2 2.84Å; R152-D154 IonicContact NH2-OD1 3.32Å; R152-D154 IonicContact NH2-OD2 2.9Å; R152-D154 PolarHBondContact NH2-OD2 3.19Å; R152-D154 PolarHBondContact O-N 3.35Å; R152-E155 HydrophobicContact CB-CG 4.21Å; R152-E155 PolarHBondContact N-OE2 3.27Å; R152-E155 WeakPolarHBondContact O-CB 3.27Å; R152-E155 PolarHBondContact O-N 2.77Å
153A94.6Very high96Very high75 Ų7572 Ų7262%0.6238%0.381SS*.G310 helixtrans-58.4-34.6179.600000113.1E155 L156A153-E155 VanDerWaalsContact C-N 3.27Å; A153-E155 PolarHBondContact O-N 2.9Å; A153-L156 PolarHBondContact O-N 3.08Å
154D95.1Very high95.7Very high111 Ų11172.9 Ų72.959%0.59439%0.389SS*.G310 helixtrans-73.2-15.4177.264.4-51.6000113.7R152 L156R152-D154 WeakPolarHBondContact CB-OD1 3.41Å; R152-D154 IonicContact CZ-OD1 3.95Å; R152-D154 IonicContact CZ-OD2 3.87Å; R152-D154 IonicContact NE-OD1 3.68Å; R152-D154 PolarHBondContact NE-OD1 2.81Å; R152-D154 IonicContact NE-OD2 3.75Å; R152-D154 PolarHBondContact NE-OD2 2.84Å; R152-D154 IonicContact NH2-OD1 3.32Å; R152-D154 IonicContact NH2-OD2 2.9Å; R152-D154 PolarHBondContact NH2-OD2 3.19Å; R152-D154 PolarHBondContact O-N 3.35Å; D154-L156 VanDerWaalsContact C-N 3.33Å
155E97.6Very high95.5Very high49 Ų4974.9 Ų74.923%0.22940%0.403CS..G310 helixtrans-82.9-11.2173.5-62.8-179.799.700112.4A54 K56 F151 R152 A153A54-E155 WeakPolarHBondContact CB-O 3.35Å; K56-E155 IonicContact NZ-OE1 2.76Å; K56-E155 PolarHBondContact NZ-OE1 3.22Å; K56-E155 IonicContact NZ-OE2 3.31Å; K56-E155 PolarHBondContact NZ-OE2 3.35Å; K56-E155 VanDerWaalsContact NZ-OE2 3.09Å; F151-E155 WeakPolarHBondContact CA-OE2 3.42Å; F151-E155 HydrophobicContact CB-CB 4.36Å; F151-E155 HydrophobicContact CD1-CB 3.94Å; R152-E155 HydrophobicContact CB-CG 4.21Å; R152-E155 PolarHBondContact N-OE2 3.27Å; R152-E155 WeakPolarHBondContact O-CB 3.27Å; R152-E155 PolarHBondContact O-N 2.77Å; A153-E155 VanDerWaalsContact C-N 3.27Å; A153-E155 PolarHBondContact O-N 2.9Å
156L97.5Very high95.3Very high36 Ų3679.4 Ų79.419%0.18842%0.421CS..SBendtrans-93106.9179.5-55.6-177.5000110.3A54 V94 I147 F151 A153 D154A54-L156 HydrophobicContact CB-CD2 3.75Å; V94-L156 HydrophobicContact CB-CD2 4.33Å; V94-L156 HydrophobicContact CG1-CD2 4.45Å; V94-L156 HydrophobicContact CG2-CD2 3.94Å; I147-L156 HydrophobicContact CG2-CD1 3.89Å; I147-L156 HydrophobicContact CG2-CD2 4.14Å; F151-L156 HydrophobicContact CB-CD2 3.87Å; F151-L156 HydrophobicContact CG-CD2 4.21Å; A153-L156 PolarHBondContact O-N 3.08Å; D154-L156 VanDerWaalsContact C-N 3.33Å
157L95.2Very high95.1Very high108 Ų10882.7 Ų82.757%0.56544%0.438SS*.  trans-81.3130.4-176.5-61.2-174.3000112.5V53V53-L157 PolarHBondContact O-N 2.96Å
158C91.7Very high94.7Very high117 Ų11785.2 Ų85.279%0.79145%0.447SS*.  trans-100.8107.9166.1-168.60000108.9
159W94Very high94.1Very high117 Ų11794.1 Ų94.144%0.44348%0.476SS..  trans-127167.1178.657.8-82.9000110.7K51 L52 D161K51-W159 HydrophobicContact CD-CZ2 4.11Å; K51-W159 VanDerWaalsContact CE-CD2 3.41Å; K51-W159 VanDerWaalsContact CE-NE1 3.34Å; K51-W159 HydrophobicContact CG-CH2 4.03Å; K51-W159 HydrophobicContact CG-CZ2 3.37Å; K51-W159 PolarHBondContact NZ-O 3.47Å; L52-W159 PolarHBondContact O-NE1 3.23Å; W159-D161 HydrophobicContact CH2-CB 4.41Å; W159-D161 HydrophobicContact CZ3-CB 4.17Å
160E92Very high93.9Very high168 Ų16897 Ų9779%0.78549%0.489SS*.  trans-88.5122.1175.2-176.7178.1175.200109.9S162E160-S162 PolarHBondContact O-N 3.3Å
161D91.4Very high93.7Very high39 Ų39101.5 Ų101.521%0.20951%0.513CS..  trans-85.8104.1174.6-175-4000109.5K51 W159 A163 G164K51-D161 HydrophobicContact CD-CB 4.14Å; W159-D161 HydrophobicContact CH2-CB 4.41Å; W159-D161 HydrophobicContact CZ3-CB 4.17Å; D161-A163 PolarHBondContact O-N 3.16Å; D161-A163 VanDerWaalsContact O-N 3.14Å; D161-A163 WeakPolarHBondContact OD1-CB 3.43Å; D161-A163 PolarHBondContact OD1-N 3.32Å; D161-G164 PolarHBondContact O-N 3.07Å
162S93.7Very high93.4Very high103 Ų103106.6 Ų106.672%0.7254%0.539SS*.THydrogen-bonded Turntrans-61.9-19.3179.3-50.30000113.4E160 G164E160-S162 PolarHBondContact O-N 3.3Å; S162-G164 VanDerWaalsContact C-N 3.35Å
163A92.6Very high93.2Very high41 Ų41104.1 Ų104.134%0.33954%0.538SS..THydrogen-bonded Turntrans-84.6-8173.100000112.9D161 H165 W166 L167D161-A163 PolarHBondContact O-N 3.16Å; D161-A163 VanDerWaalsContact O-N 3.14Å; D161-A163 WeakPolarHBondContact OD1-CB 3.43Å; D161-A163 PolarHBondContact OD1-N 3.32Å; A163-H165 PolarHBondContact O-N 2.95Å; A163-W166 WeakPolarHBondContact O-CA 3.47Å; A163-W166 WeakPolarHBondContact O-CB 3.48Å; A163-W166 PolarHBondContact O-N 3.25Å; A163-L167 HydrophobicContact CB-CD1 4.04Å; A163-L167 HydrophobicContact CB-CG 4.47Å; A163-L167 WeakPolarHBondContact O-CG 3.47Å; A163-L167 PolarHBondContact O-N 2.8Å
164G90.8Very high93.1Very high17 Ų17105.9 Ų105.918%0.17553%0.533CS..Hα-helixtrans-54.6-44.9-172.500000113.8D161 S162 W166 L167 Y168D161-G164 PolarHBondContact O-N 3.07Å; S162-G164 VanDerWaalsContact C-N 3.35Å; G164-W166 PolarHBondContact O-N 2.99Å; G164-L167 PolarHBondContact O-N 3.32Å; G164-L167 VanDerWaalsContact O-N 3.09Å; G164-Y168 WeakPolarHBondContact O-CD2 3.44Å; G164-Y168 PolarHBondContact O-N 3.21Å
165H92.5Very high92.9Very high157 Ų157105.6 Ų105.673%0.72753%0.529SS*.Hα-helixtrans-64.8-19.8176.7179.355.8000113.9A163A163-H165 PolarHBondContact O-N 2.95Å
166W94.9Very high92.6Very high216 Ų216109.6 Ų109.682%0.81855%0.55SS*.Hα-helixtrans-93.1-8.2177-58.8100.1000113.1A163 G164A163-W166 WeakPolarHBondContact O-CA 3.47Å; A163-W166 WeakPolarHBondContact O-CB 3.48Å; A163-W166 PolarHBondContact O-N 3.25Å; G164-W166 PolarHBondContact O-N 2.99Å
167L93.8Very high92.2Very high82 Ų82115.3 Ų115.343%0.42958%0.578SS.*Hα-helixtrans-113.3-30.5-174.7-67.8173.8000113.4A163 G164A163-L167 HydrophobicContact CB-CD1 4.04Å; A163-L167 HydrophobicContact CB-CG 4.47Å; A163-L167 WeakPolarHBondContact O-CG 3.47Å; A163-L167 PolarHBondContact O-N 2.8Å; G164-L167 PolarHBondContact O-N 3.32Å; G164-L167 VanDerWaalsContact O-N 3.09Å
168Y90.5Very high92Very high68 Ų68115.9 Ų115.927%0.26758%0.579SS.*  trans-120147-177-55.8-76.7000110.1A20 G97 L98 G164A20-Y168 HydrophobicContact CB-CD1 3.88Å; A20-Y168 HydrophobicContact CB-CE1 3.77Å; A20-Y168 HydrophobicContact CB-CE2 4.46Å; A20-Y168 HydrophobicContact CB-CG 4.27Å; G97-Y168 WeakPolarHBondContact CA-OH 3.3Å; L98-Y168 HydrophobicContact CB-CD1 4.44Å; L98-Y168 HydrophobicContact CB-CE1 3.89Å; G164-Y168 WeakPolarHBondContact O-CD2 3.44Å; G164-Y168 PolarHBondContact O-N 3.21Å
169E85.8Confident92Very high266 Ų266115.8 Ų115.8100%1.24356%0.56SS**  trans-73.30171.6-66-177.2175.300112.2

Retrieved 169 of 169 residues in 54.9 ms (Link to these results)