A0A3Q0KCC6_SCHMA Loading...

beta-galactosidase

Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans.

AlphaFold DB , UniProt , Accession A0A3Q0KCC6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 589 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
1M80.9Confident92.3Very high157 Ų15769.3 Ų69.377%0.77336%0.361SS*.  01420-61.5-66.8-84.400107.4N4 I5 S6M1-N4 WeakPolarHBondContact CE-O 3.42Å; M1-I5 CarbonylContact C-O 3.53Å; M1-I5 WeakPolarHBondContact CA-O 3.41Å; M1-I5 VanDerWaalsContact SD-C 3.54Å; M1-S6 WeakPolarHBondContact SD-CA 3.09Å; M1-S6 PolarHBondContact SD-N 2.72Å; M1-S6 VanDerWaalsContact SD-N 3.41Å; M1-S6 PolarHBondContact SD-OG 2.75Å; M1-S6 VanDerWaalsContact SD-OG 3.42Å
2K86.5Confident92.8Very high61 Ų6163.5 Ų63.527%0.26533%0.331SS..BIsolated β-bridgetrans-121.5123.9168.9179-175.1174.8-65.40106.3N4 I5 F7 L76 Y134K2-N4 VanDerWaalsContact C-N 3.28Å; K2-N4 PolarHBondContact O-N 2.78Å; K2-I5 PolarHBondContact N-O 3.19Å; K2-I5 PolarHBondContact O-N 3.43Å; K2-F7 HydrophobicContact CB-CB 3.58Å; K2-F7 HydrophobicContact CB-CD1 3.89Å; K2-F7 HydrophobicContact CB-CD2 4.49Å; K2-F7 HydrophobicContact CB-CG 3.74Å; K2-F7 HydrophobicContact CD-CD1 4.09Å; K2-F7 HydrophobicContact CD-CD2 4.18Å; K2-F7 HydrophobicContact CD-CE1 4.19Å; K2-F7 HydrophobicContact CD-CE2 4.3Å; K2-F7 HydrophobicContact CD-CG 4.09Å; K2-F7 HydrophobicContact CD-CZ 4.31Å; K2-L76 HydrophobicContact CD-CD1 4.27Å; K2-Y134 WeakPolarHBondContact CE-OH 3.04Å; K2-Y134 HydrophobicContact CG-CE1 4.43Å; K2-Y134 PolarHBondContact NZ-OH 3.2Å
3D90.1Very high93.3Very high92 Ų9258.6 Ų58.649%0.49231%0.305SS..THydrogen-bonded Turntrans51.244.3-178.4-42.5-41.4000113.3I5 Y134D3-I5 PolarHBondContact O-N 2.89Å; D3-Y134 VanDerWaalsContact CG-OH 3.23Å; D3-Y134 WeakPolarHBondContact OD1-CE1 3.41Å; D3-Y134 PolarHBondContact OD1-OH 2.9Å; D3-Y134 PolarHBondContact OD2-OH 3.03Å
4N89.2Confident93.7Very high152 Ų15254.4 Ų54.481%0.81328%0.284SS*.THydrogen-bonded Turntrans62.216.6-175.7-56-46000115.7M1 K2M1-N4 WeakPolarHBondContact CE-O 3.42Å; K2-N4 VanDerWaalsContact C-N 3.28Å; K2-N4 PolarHBondContact O-N 2.78Å
5I91.6Very high94Very high122 Ų12250.9 Ų50.963%0.62627%0.265SS*.BIsolated β-bridgetrans-116.1145.5175.2-58.3170.9000109.7M1 K2 D3 F7M1-I5 CarbonylContact C-O 3.53Å; M1-I5 WeakPolarHBondContact CA-O 3.41Å; M1-I5 VanDerWaalsContact SD-C 3.54Å; K2-I5 PolarHBondContact N-O 3.19Å; K2-I5 PolarHBondContact O-N 3.43Å; D3-I5 PolarHBondContact O-N 2.89Å; I5-F7 PolarHBondContact O-N 2.89Å
6S91.3Very high94.3Very high78 Ų7847.7 Ų47.755%0.54525%0.248SC..  trans-61.9130.5173.2-73.80000110.1M1M1-S6 WeakPolarHBondContact SD-CA 3.09Å; M1-S6 PolarHBondContact SD-N 2.72Å; M1-S6 VanDerWaalsContact SD-N 3.41Å; M1-S6 PolarHBondContact SD-OG 2.75Å; M1-S6 VanDerWaalsContact SD-OG 3.42Å
7F94.6Very high94.5Very high61 Ų6145.5 Ų45.527%0.26824%0.237SC..  trans-138.4127.1-173.6178.6-114.9000109.3K2 I5 Y9 D37 L76K2-F7 HydrophobicContact CB-CB 3.58Å; K2-F7 HydrophobicContact CB-CD1 3.89Å; K2-F7 HydrophobicContact CB-CD2 4.49Å; K2-F7 HydrophobicContact CB-CG 3.74Å; K2-F7 HydrophobicContact CD-CD1 4.09Å; K2-F7 HydrophobicContact CD-CD2 4.18Å; K2-F7 HydrophobicContact CD-CE1 4.19Å; K2-F7 HydrophobicContact CD-CE2 4.3Å; K2-F7 HydrophobicContact CD-CG 4.09Å; K2-F7 HydrophobicContact CD-CZ 4.31Å; I5-F7 PolarHBondContact O-N 2.89Å; F7-Y9 HydrophobicContact CE1-CD1 4.29Å; F7-D37 HydrophobicContact CE2-CB 4.5Å; F7-D37 HydrophobicContact CZ-CB 4.19Å; F7-L76 HydrophobicContact CE1-CD1 3.76Å; F7-L76 HydrophobicContact CZ-CD1 3.52Å
8Q96.3Very high94.7Very high23 Ų2343.2 Ų43.211%0.10722%0.224CC..  trans-116.3121.5170.3161.5178.780.200105.5I259 S262 M263 V265 N266Q8-I259 PolarHBondContact NE2-O 2.59Å; Q8-I259 PolarHBondContact OE1-O 2.8Å; Q8-S262 PolarHBondContact NE2-O 2.78Å; Q8-M263 HydrophobicContact CB-CE 3.58Å; Q8-M263 HydrophobicContact CB-SD 3.97Å; Q8-V265 VanDerWaalsContact CG-O 3.23Å; Q8-V265 WeakPolarHBondContact CG-O 3.33Å; Q8-V265 PolarHBondContact NE2-O 3.24Å; Q8-N266 WeakPolarHBondContact CA-OD1 3.49Å
9Y97.4Very high94.9Very high8 Ų841.1 Ų41.13%0.03121%0.213CC..  trans-92.7143.8172.263.8-101.4000111.2F7 I78 I141 M142 V227 N266 V267F7-Y9 HydrophobicContact CE1-CD1 4.29Å; Y9-I78 HydrophobicContact CD2-CD1 3.98Å; Y9-I78 HydrophobicContact CE1-CD1 4.31Å; Y9-I78 HydrophobicContact CE2-CD1 3.45Å; Y9-I78 VanDerWaalsContact CE2-CD1 3.45Å; Y9-I141 HydrophobicContact CD1-CD1 4.33Å; Y9-M142 HydrophobicContact CE1-SD 3.79Å; Y9-V227 WeakPolarHBondContact OH-CG1 3.1Å; Y9-N266 HydrophobicContact CD1-CB 3.92Å; Y9-N266 WeakPolarHBondContact CD1-OD1 2.86Å; Y9-N266 HydrophobicContact CD2-CB 4.05Å; Y9-N266 HydrophobicContact CE1-CB 3.59Å; Y9-N266 HydrophobicContact CE2-CB 3.71Å; Y9-N266 HydrophobicContact CG-CB 4.14Å; Y9-N266 VanDerWaalsContact CZ-CB 3.49Å; Y9-N266 PolarHBondContact N-OD1 3.28Å; Y9-V267 PolarHBondContact O-N 3.41Å
10V98.5Very high95.1Very high8 Ų839.3 Ų39.35%0.04820%0.204CC..EExtended strand (participates in β ladder)trans-110.6115.1157.1-174.60000108.4L36 D37 A38 I259 M269 L317V10-L36 HydrophobicContact CG1-CD2 4.21Å; V10-D37 PolarHBondContact N-OD2 3.27Å; V10-D37 PolarHBondContact O-N 3.5Å; V10-A38 PolarHBondContact O-N 3.38Å; V10-I259 HydrophobicContact CG2-CD1 4.3Å; V10-I259 HydrophobicContact CG2-CG2 4Å; V10-M269 HydrophobicContact CG1-CE 3.63Å; V10-L317 HydrophobicContact CB-CD2 4.22Å; V10-L317 HydrophobicContact CG1-CD1 4.12Å; V10-L317 HydrophobicContact CG1-CD2 3.89Å; V10-L317 HydrophobicContact CG2-CD2 4.07Å
11S98.8Very high95.2Very high0 Ų039.4 Ų39.40%020%0.204CC..EExtended strand (participates in β ladder)trans-109.8160.1-176.7-179.20000111.7A38 Q40 V267 N268 M269S11-A38 VanDerWaalsContact CA-O 3.28Å; S11-A38 WeakPolarHBondContact CA-O 3.27Å; S11-A38 PolarHBondContact OG-O 3.42Å; S11-Q40 PolarHBondContact OG-N 3.4Å; S11-V267 PolarHBondContact N-O 2.79Å; S11-N268 VanDerWaalsContact CB-OD1 3.27Å; S11-N268 WeakPolarHBondContact CB-OD1 3.24Å; S11-N268 CarbonylContact O-C 3.4Å; S11-N268 WeakPolarHBondContact O-CA 3.32Å; S11-N268 PolarHBondContact OG-OD1 2.77Å; S11-M269 VanDerWaalsContact O-CE 3.24Å; S11-M269 WeakPolarHBondContact O-CE 3.48Å; S11-M269 PolarHBondContact O-N 3.42Å
12G98.9Very high96Very high0 Ų038 Ų380%020%0.195CC..EExtended strand (participates in β ladder)trans-134.1139.6168.300000111.4M31 A38 I39 Q40 N268G12-M31 WeakPolarHBondContact O-CE 3.41Å; G12-A38 PolarHBondContact N-O 3.16Å; G12-I39 WeakPolarHBondContact O-CA 3.41Å; G12-Q40 PolarHBondContact O-N 3.36Å; G12-N268 PolarHBondContact N-OD1 3.49Å
13S98.9Very high96.6Very high0 Ų035.5 Ų35.50%018%0.184CC..EExtended strand (participates in β ladder)trans-79.4138.4178-63.40000112.3Q40 N268 M269 Y270 F272 Q273S13-Q40 VanDerWaalsContact CA-O 3.3Å; S13-Q40 WeakPolarHBondContact CA-O 3.31Å; S13-Q40 PolarHBondContact OG-OE1 2.99Å; S13-N268 PolarHBondContact N-OD1 2.8Å; S13-N268 PolarHBondContact OG-ND2 2.69Å; S13-M269 PolarHBondContact N-O 3.14Å; S13-Y270 VanDerWaalsContact OG-CD2 3.27Å; S13-Y270 WeakPolarHBondContact OG-CD2 3.22Å; S13-F272 WeakPolarHBondContact O-CA 3.25Å; S13-F272 WeakPolarHBondContact O-CB 3.41Å; S13-F272 PolarHBondContact O-N 3.12Å; S13-Q273 PolarHBondContact O-N 3.33Å
14I98.8Very high97Very high0 Ų031.2 Ų31.20%016%0.161CC..EExtended strand (participates in β ladder)trans-139.3135.4174.4-176.4169.9000110.1I19 R27 L28 M31 I39 Q40 I41 F66 Q273I14-I19 HydrophobicContact CD1-CD1 3.71Å; I14-I19 HydrophobicContact CG1-CD1 3.61Å; I14-R27 HydrophobicContact CD1-CB 3.63Å; I14-R27 HydrophobicContact CD1-CG 4.44Å; I14-L28 HydrophobicContact CD1-CD2 4.28Å; I14-L28 HydrophobicContact CG2-CD2 4.44Å; I14-M31 HydrophobicContact CB-CE 4.13Å; I14-M31 HydrophobicContact CB-SD 3.85Å; I14-M31 HydrophobicContact CD1-SD 3.77Å; I14-M31 HydrophobicContact CG1-SD 4.37Å; I14-M31 HydrophobicContact CG2-CE 4.14Å; I14-M31 HydrophobicContact CG2-SD 3.97Å; I14-I39 HydrophobicContact CG2-CB 4.18Å; I14-I39 HydrophobicContact CG2-CD1 4.28Å; I14-Q40 PolarHBondContact N-O 2.92Å; I14-I41 HydrophobicContact CG2-CG2 3.88Å; I14-F66 HydrophobicContact CD1-CZ 4.37Å; I14-F66 HydrophobicContact CG2-CZ 4.04Å; I14-Q273 WeakPolarHBondContact CA-O 3.17Å; I14-Q273 HydrophobicContact CD1-CB 4.46Å; I14-Q273 HydrophobicContact CG1-CB 4.24Å; I14-Q273 HydrophobicContact CG1-CG 4.41Å
15H98.4Very high97.4Very high1 Ų129 Ų291%0.00515%0.146CC..  trans-104.893.3176.9-67165.6000110.1F17 R18 I19 Y42 Y270 M271 Y294H15-F17 HydrophobicContact CB-CD1 4.27Å; H15-F17 HydrophobicContact CB-CE1 3.76Å; H15-F17 HydrophobicContact CB-CE2 4.05Å; H15-F17 HydrophobicContact CB-CZ 3.65Å; H15-F17 AromaticContact CD2-CZ 4Å; H15-F17 AromaticContact CG-CE1 3.94Å; H15-F17 AromaticContact CG-CZ 3.58Å; H15-F17 AromaticContact ND1-CZ 3.95Å; H15-F17 PolarHBondContact O-N 2.84Å; H15-R18 HydrophobicContact CB-CB 4.19Å; H15-R18 HydrophobicContact CB-CG 4.02Å; H15-R18 PolarHBondContact ND1-NE 3.25Å; H15-R18 WeakPolarHBondContact O-CB 3.27Å; H15-R18 PolarHBondContact O-N 3.39Å; H15-I19 WeakPolarHBondContact O-CD1 3.46Å; H15-Y42 AromaticContact NE2-CD2 3.34Å; H15-Y42 VanDerWaalsContact NE2-CD2 3.34Å; H15-Y42 WeakPolarHBondContact NE2-CD2 3.31Å; H15-Y42 AromaticContact NE2-CE2 3.94Å; H15-Y270 PolarHBondContact CE1-OH 3.28Å; H15-Y270 AromaticContact NE2-CE2 3.88Å; H15-M271 HydrophobicContact CB-CE 4.49Å; H15-M271 VanDerWaalsContact CD2-CE 3.45Å; H15-M271 WeakPolarHBondContact CD2-CE 3.5Å; H15-M271 WeakPolarHBondContact CE1-CE 2.88Å; H15-M271 VanDerWaalsContact NE2-CE 3.27Å; H15-M271 WeakPolarHBondContact NE2-CE 3.45Å; H15-Y294 AromaticContact CE1-CE1 3.77Å; H15-Y294 AromaticContact ND1-CE1 3.66Å
16Y98.5Very high97.7Very high0 Ų024.6 Ų24.60%012%0.124CC..G310 helixtrans-57.5-33.7-178.166.1-92.5000112.8R18 I19 W24 I41 Y42 H48 L63 F66Y16-R18 PolarHBondContact O-N 3.23Å; Y16-R18 VanDerWaalsContact O-N 3.1Å; Y16-I19 PolarHBondContact O-N 3.38Å; Y16-W24 HydrophobicContact CD2-CZ2 4.02Å; Y16-W24 PolarHBondContact O-NE1 3.31Å; Y16-I41 HydrophobicContact CD1-CB 4.46Å; Y16-I41 HydrophobicContact CE1-CD1 4.42Å; Y16-Y42 WeakPolarHBondContact CE1-O 3.48Å; Y16-H48 AromaticContact CE2-NE2 3.87Å; Y16-H48 AromaticContact CZ-NE2 3.67Å; Y16-H48 PolarHBondContact OH-NE2 3.29Å; Y16-L63 HydrophobicContact CE1-CD1 4.09Å; Y16-F66 VanDerWaalsContact CB-CD2 3.49Å; Y16-F66 VanDerWaalsContact CB-CE2 3.43Å; Y16-F66 HydrophobicContact CD1-CD1 4.46Å; Y16-F66 HydrophobicContact CG-CD2 4.27Å; Y16-F66 HydrophobicContact CG-CG 4.33Å
17F98.1Very high98.1Very high11 Ų1121 Ų215%0.04810%0.098CC..G310 helixtrans-68.8-3.6177.956.6-92.9000114.5H15 P44 F47 I85 A87 W89H15-F17 HydrophobicContact CB-CD1 4.27Å; H15-F17 HydrophobicContact CB-CE1 3.76Å; H15-F17 HydrophobicContact CB-CE2 4.05Å; H15-F17 HydrophobicContact CB-CZ 3.65Å; H15-F17 AromaticContact CD2-CZ 4Å; H15-F17 AromaticContact CG-CE1 3.94Å; H15-F17 AromaticContact CG-CZ 3.58Å; H15-F17 AromaticContact ND1-CZ 3.95Å; H15-F17 PolarHBondContact O-N 2.84Å; F17-P44 HydrophobicContact CB-CG 4.05Å; F17-P44 VanDerWaalsContact CD1-CD 3.46Å; F17-P44 HydrophobicContact CD1-CG 3.46Å; F17-P44 VanDerWaalsContact CD1-CG 3.46Å; F17-P44 HydrophobicContact CD2-CG 4.02Å; F17-P44 HydrophobicContact CE1-CG 3.8Å; F17-P44 HydrophobicContact CE2-CG 4.31Å; F17-P44 HydrophobicContact CG-CG 3.57Å; F17-P44 HydrophobicContact CZ-CG 4.21Å; F17-F47 HydrophobicContact CB-CD1 3.66Å; F17-F47 HydrophobicContact CB-CE1 3.51Å; F17-F47 HydrophobicContact CB-CE2 4.5Å; F17-F47 HydrophobicContact CB-CG 4.21Å; F17-F47 HydrophobicContact CB-CZ 3.99Å; F17-I85 HydrophobicContact CZ-CD1 4.27Å; F17-A87 HydrophobicContact CZ-CB 4.33Å; F17-W89 AromaticContact CD2-CD2 3.93Å; F17-W89 HydrophobicContact CD2-CD2 3.93Å; F17-W89 AromaticContact CD2-CE2 3.85Å; F17-W89 AromaticContact CD2-CE3 3.85Å; F17-W89 HydrophobicContact CD2-CE3 3.85Å; F17-W89 AromaticContact CD2-CH2 3.52Å; F17-W89 HydrophobicContact CD2-CH2 3.52Å; F17-W89 AromaticContact CD2-CZ2 3.65Å; F17-W89 HydrophobicContact CD2-CZ2 3.65Å; F17-W89 AromaticContact CD2-CZ3 3.65Å; F17-W89 HydrophobicContact CD2-CZ3 3.65Å; F17-W89 AromaticContact CE2-CD2 3.66Å; F17-W89 HydrophobicContact CE2-CD2 3.66Å; F17-W89 AromaticContact CE2-CE3 3.61Å; F17-W89 HydrophobicContact CE2-CE3 3.61Å; F17-W89 HydrophobicContact CE2-CG 4.17Å; F17-W89 HydrophobicContact CE2-CH2 4.17Å; F17-W89 HydrophobicContact CE2-CZ2 4.27Å; F17-W89 AromaticContact CE2-CZ3 3.87Å; F17-W89 HydrophobicContact CE2-CZ3 3.87Å
18R98.3Very high98.3Very high3 Ų318.1 Ų18.11%0.0119%0.085CC..G310 helixtrans-108.36.6173.5-67.3172.8179.2-88.94.6112.6H15 Y16 A87 E88 W89 G274 T276 N277H15-R18 HydrophobicContact CB-CB 4.19Å; H15-R18 HydrophobicContact CB-CG 4.02Å; H15-R18 PolarHBondContact ND1-NE 3.25Å; H15-R18 WeakPolarHBondContact O-CB 3.27Å; H15-R18 PolarHBondContact O-N 3.39Å; Y16-R18 PolarHBondContact O-N 3.23Å; Y16-R18 VanDerWaalsContact O-N 3.1Å; R18-A87 PolarHBondContact NH2-O 2.83Å; R18-E88 PolarHBondContact NH2-O 2.99Å; R18-W89 HydrophobicContact CG-CE3 4.33Å; R18-W89 HydrophobicContact CG-CH2 4.44Å; R18-W89 HydrophobicContact CG-CZ3 3.72Å; R18-G274 WeakPolarHBondContact CB-O 3.35Å; R18-G274 WeakPolarHBondContact CD-O 3.26Å; R18-T276 WeakPolarHBondContact CA-O 2.96Å; R18-T276 WeakPolarHBondContact CB-O 3.13Å; R18-T276 PolarHBondContact O-N 3.27Å; R18-T276 VanDerWaalsContact O-N 3.13Å; R18-N277 PolarHBondContact NH1-ND2 2.82Å; R18-N277 VanDerWaalsContact NH1-ND2 3.14Å; R18-N277 PolarHBondContact NH1-OD1 3.05Å; R18-N277 PolarHBondContact NH2-OD1 3.42Å; R18-N277 VanDerWaalsContact NH2-OD1 3.1Å
19I98.5Very high98.4Very high4 Ų418.2 Ų18.22%0.0219%0.088CC..SBendtrans-134.6127.1-173.1-57.2157.6000107.9I14 H15 Y16 W24 R27 Q273I14-I19 HydrophobicContact CD1-CD1 3.71Å; I14-I19 HydrophobicContact CG1-CD1 3.61Å; H15-I19 WeakPolarHBondContact O-CD1 3.46Å; Y16-I19 PolarHBondContact O-N 3.38Å; I19-W24 PolarHBondContact O-NE1 3.03Å; I19-R27 HydrophobicContact CD1-CG 4.13Å; I19-R27 HydrophobicContact CG2-CG 4.1Å; I19-Q273 HydrophobicContact CD1-CG 3.92Å
20P98Very high98.4Very high4 Ų417.8 Ų17.83%0.0269%0.087CC..  trans-56.4142.3173.5-23.233.8000111.5E22 Y23 D60 F278 P551P20-E22 WeakPolarHBondContact CB-OE2 3.46Å; P20-E22 PolarHBondContact O-N 3.43Å; P20-E22 VanDerWaalsContact O-N 3.1Å; P20-Y23 HydrophobicContact CG-CD2 4.42Å; P20-Y23 PolarHBondContact O-N 3.45Å; P20-D60 WeakPolarHBondContact CA-OD1 3.29Å; P20-F278 HydrophobicContact CG-CE2 4.33Å; P20-P551 HydrophobicContact CG-CB 4Å; P20-P551 HydrophobicContact CG-CG 3.85Å
21E98.1Very high98.4Very high43 Ų4317.4 Ų17.420%0.2018%0.084CC..G310 helixtrans-49-40.7-177.5-173.5-167.6141.500112.6Y23 W24 G59 D60 K65E21-Y23 PolarHBondContact O-N 2.72Å; E21-W24 HydrophobicContact CB-CD2 4.35Å; E21-W24 HydrophobicContact CB-CE3 4.41Å; E21-W24 HydrophobicContact CB-CH2 4.33Å; E21-W24 HydrophobicContact CB-CZ2 4.27Å; E21-W24 HydrophobicContact CB-CZ3 4.41Å; E21-W24 HydrophobicContact CG-CD2 4.14Å; E21-W24 HydrophobicContact CG-CE3 3.73Å; E21-W24 HydrophobicContact CG-CH2 4.01Å; E21-W24 HydrophobicContact CG-CZ2 4.39Å; E21-W24 HydrophobicContact CG-CZ3 3.67Å; E21-W24 WeakPolarHBondContact O-CB 3.29Å; E21-W24 PolarHBondContact O-N 2.71Å; E21-W24 VanDerWaalsContact O-N 3.08Å; E21-G59 WeakPolarHBondContact OE2-CA 3.46Å; E21-D60 WeakPolarHBondContact CB-OD1 3.39Å; E21-D60 PolarHBondContact N-OD1 2.92Å; E21-K65 WeakPolarHBondContact OE1-CD 3.21Å; E21-K65 VanDerWaalsContact OE1-CE 3.22Å; E21-K65 WeakPolarHBondContact OE1-CE 3.31Å; E21-K65 IonicContact OE1-NZ 3.47Å; E21-K65 PolarHBondContact OE1-NZ 2.92Å
22E97.6Very high98.4Very high126 Ų12620.6 Ų20.659%0.58910%0.098SC*.G310 helixtrans-64.5-15.1-178.5-54.489.1162.200113.4P20 T553P20-E22 WeakPolarHBondContact CB-OE2 3.46Å; P20-E22 PolarHBondContact O-N 3.43Å; P20-E22 VanDerWaalsContact O-N 3.1Å; E22-T553 HydrophobicContact CB-CG2 3.93Å; E22-T553 HydrophobicContact CG-CG2 4.09Å
23Y98.4Very high98.4Very high10 Ų1021 Ų214%0.03910%0.102CC..G310 helixtrans-102.3-4.1177.6-71.5-23.1000114.6P20 E21 H25 D26 R27 T332 D515 Y549 P551 K552P20-Y23 HydrophobicContact CG-CD2 4.42Å; P20-Y23 PolarHBondContact O-N 3.45Å; E21-Y23 PolarHBondContact O-N 2.72Å; Y23-H25 PolarHBondContact O-N 3.37Å; Y23-D26 WeakPolarHBondContact O-CB 3.41Å; Y23-D26 PolarHBondContact O-N 3.17Å; Y23-R27 WeakPolarHBondContact O-CG 3.36Å; Y23-R27 PolarHBondContact O-N 3.2Å; Y23-T332 HydrophobicContact CE1-CG2 4.22Å; Y23-D515 VanDerWaalsContact OH-CG 3.29Å; Y23-D515 PolarHBondContact OH-OD1 3.05Å; Y23-D515 PolarHBondContact OH-OD2 2.94Å; Y23-Y549 WeakPolarHBondContact CE2-OH 3.49Å; Y23-P551 HydrophobicContact CD2-CB 4.35Å; Y23-P551 HydrophobicContact CE2-CB 3.72Å; Y23-K552 WeakPolarHBondContact OH-CD 3.3Å; Y23-K552 VanDerWaalsContact OH-CE 3.29Å; Y23-K552 WeakPolarHBondContact OH-CE 3.19Å; Y23-K552 WeakPolarHBondContact OH-CG 3.49Å
24W98.7Very high98.4Very high2 Ų221 Ų211%0.00810%0.102CC..Hα-helixtrans-59.3-44.4178.5-64.9-12.9000112.6Y16 I19 E21 D26 R27 L28 D60 N62 K65 F66 L69Y16-W24 HydrophobicContact CD2-CZ2 4.02Å; Y16-W24 PolarHBondContact O-NE1 3.31Å; I19-W24 PolarHBondContact O-NE1 3.03Å; E21-W24 HydrophobicContact CB-CD2 4.35Å; E21-W24 HydrophobicContact CB-CE3 4.41Å; E21-W24 HydrophobicContact CB-CH2 4.33Å; E21-W24 HydrophobicContact CB-CZ2 4.27Å; E21-W24 HydrophobicContact CB-CZ3 4.41Å; E21-W24 HydrophobicContact CG-CD2 4.14Å; E21-W24 HydrophobicContact CG-CE3 3.73Å; E21-W24 HydrophobicContact CG-CH2 4.01Å; E21-W24 HydrophobicContact CG-CZ2 4.39Å; E21-W24 HydrophobicContact CG-CZ3 3.67Å; E21-W24 WeakPolarHBondContact O-CB 3.29Å; E21-W24 PolarHBondContact O-N 2.71Å; E21-W24 VanDerWaalsContact O-N 3.08Å; W24-D26 VanDerWaalsContact C-N 3.33Å; W24-D26 PolarHBondContact O-N 2.73Å; W24-R27 PolarHBondContact O-N 2.98Å; W24-L28 WeakPolarHBondContact O-CB 3.48Å; W24-L28 WeakPolarHBondContact O-CG 3.46Å; W24-L28 PolarHBondContact O-N 2.73Å; W24-D60 WeakPolarHBondContact CZ2-O 3.36Å; W24-N62 HydrophobicContact CH2-CB 4.33Å; W24-N62 WeakPolarHBondContact CH2-O 3.22Å; W24-N62 HydrophobicContact CZ3-CB 4.42Å; W24-N62 VanDerWaalsContact CZ3-O 3.27Å; W24-N62 WeakPolarHBondContact CZ3-O 3.48Å; W24-K65 HydrophobicContact CZ3-CB 4.45Å; W24-F66 HydrophobicContact CB-CD2 3.97Å; W24-F66 HydrophobicContact CB-CE2 4.04Å; W24-F66 AromaticContact CD2-CD2 3.47Å; W24-F66 HydrophobicContact CD2-CD2 3.47Å; W24-F66 VanDerWaalsContact CD2-CD2 3.47Å; W24-F66 HydrophobicContact CD2-CE2 4.17Å; W24-F66 HydrophobicContact CD2-CG 4.47Å; W24-F66 AromaticContact CE2-CD2 3.93Å; W24-F66 HydrophobicContact CE3-CB 3.94Å; W24-F66 AromaticContact CE3-CD2 3.69Å; W24-F66 HydrophobicContact CE3-CD2 3.69Å; W24-F66 HydrophobicContact CE3-CG 4.33Å; W24-F66 AromaticContact CG-CD2 3.61Å; W24-F66 HydrophobicContact CG-CD2 3.61Å; W24-F66 AromaticContact CG-CE2 3.84Å; W24-F66 HydrophobicContact CG-CE2 3.84Å; W24-F66 HydrophobicContact CH2-CB 4.4Å; W24-F66 HydrophobicContact CZ3-CB 3.86Å; W24-F66 HydrophobicContact CZ3-CD2 4.32Å; W24-L69 HydrophobicContact CB-CD2 3.66Å
25H98.3Very high98.3Very high105 Ų10521.1 Ų21.149%0.48610%0.103SC..Hα-helixtrans-62.5-41.9178.5179.3-70.1000111.3Y23 R27 S29 L69Y23-H25 PolarHBondContact O-N 3.37Å; H25-R27 PolarHBondContact O-N 3.26Å; H25-S29 WeakPolarHBondContact O-CB 3.48Å; H25-S29 PolarHBondContact O-N 3.17Å; H25-S29 PolarHBondContact O-OG 3.39Å; H25-L69 HydrophobicContact CB-CD1 3.94Å; H25-L69 HydrophobicContact CB-CD2 3.99Å; H25-L69 VanDerWaalsContact N-CD2 3.35Å
26D98.1Very high98.3Very high30 Ų3021 Ų2116%0.1610%0.102CC..Hα-helixtrans-58-49.9175.7172.8-93.9000111.3Y23 W24 S29 K30Y23-D26 WeakPolarHBondContact O-CB 3.41Å; Y23-D26 PolarHBondContact O-N 3.17Å; W24-D26 VanDerWaalsContact C-N 3.33Å; W24-D26 PolarHBondContact O-N 2.73Å; D26-S29 PolarHBondContact O-OG 2.92Å; D26-K30 WeakPolarHBondContact O-CG 3.34Å; D26-K30 PolarHBondContact O-N 3.34Å; D26-K30 VanDerWaalsContact O-N 3.09Å; D26-K30 IonicContact OD1-NZ 2.65Å; D26-K30 PolarHBondContact OD1-NZ 2.99Å; D26-K30 VanDerWaalsContact OD2-CE 3.28Å; D26-K30 WeakPolarHBondContact OD2-CE 3.36Å; D26-K30 IonicContact OD2-NZ 3.13Å; D26-K30 PolarHBondContact OD2-NZ 3.19Å
27R98.5Very high98.3Very high3 Ų322.6 Ų22.61%0.01111%0.111CC..Hα-helixtrans-66-46.7-178.6-59.7-56.3-172.4-83.8-4.2112.1I14 I19 Y23 W24 H25 K30 M31 A303 G304I14-R27 HydrophobicContact CD1-CB 3.63Å; I14-R27 HydrophobicContact CD1-CG 4.44Å; I19-R27 HydrophobicContact CD1-CG 4.13Å; I19-R27 HydrophobicContact CG2-CG 4.1Å; Y23-R27 WeakPolarHBondContact O-CG 3.36Å; Y23-R27 PolarHBondContact O-N 3.2Å; W24-R27 PolarHBondContact O-N 2.98Å; H25-R27 PolarHBondContact O-N 3.26Å; R27-K30 WeakPolarHBondContact O-CB 3.45Å; R27-K30 PolarHBondContact O-N 3.48Å; R27-M31 WeakPolarHBondContact O-CG 3.33Å; R27-M31 PolarHBondContact O-N 3.11Å; R27-A303 PolarHBondContact NH2-O 2.86Å; R27-G304 VanDerWaalsContact NH2-CA 3.32Å
28L98.7Very high98.4Very high0 Ų022.1 Ų22.10%011%0.108CC..Hα-helixtrans-67-39.3-179.5-68.5-178.2000112.4I14 W24 K30 M31 K32 I39 F66 L69 A70 L73 L75I14-L28 HydrophobicContact CD1-CD2 4.28Å; I14-L28 HydrophobicContact CG2-CD2 4.44Å; W24-L28 WeakPolarHBondContact O-CB 3.48Å; W24-L28 WeakPolarHBondContact O-CG 3.46Å; W24-L28 PolarHBondContact O-N 2.73Å; L28-K30 VanDerWaalsContact C-N 3.32Å; L28-K30 PolarHBondContact O-N 2.95Å; L28-M31 HydrophobicContact CD2-SD 4.21Å; L28-M31 WeakPolarHBondContact O-CB 3.33Å; L28-M31 PolarHBondContact O-N 3.45Å; L28-K32 PolarHBondContact O-N 3.42Å; L28-I39 HydrophobicContact CD2-CD1 3.49Å; L28-I39 VanDerWaalsContact CD2-CD1 3.49Å; L28-I39 HydrophobicContact CD2-CG2 4Å; L28-F66 HydrophobicContact CD1-CD2 4.47Å; L28-F66 HydrophobicContact CD1-CE1 4.28Å; L28-F66 HydrophobicContact CD1-CE2 4Å; L28-F66 HydrophobicContact CD1-CZ 3.9Å; L28-F66 HydrophobicContact CD2-CE1 4.38Å; L28-F66 HydrophobicContact CD2-CE2 4.47Å; L28-F66 HydrophobicContact CD2-CZ 3.81Å; L28-F66 HydrophobicContact CG-CE2 4.29Å; L28-F66 HydrophobicContact CG-CZ 4.1Å; L28-L69 HydrophobicContact CD1-CB 4.28Å; L28-L69 HydrophobicContact CD1-CD2 3.73Å; L28-L69 HydrophobicContact CD1-CG 3.75Å; L28-A70 HydrophobicContact CD1-CB 4.33Å; L28-L73 HydrophobicContact CB-CD1 3.44Å; L28-L73 VanDerWaalsContact CB-CD1 3.44Å; L28-L75 HydrophobicContact CB-CD1 4.16Å; L28-L75 HydrophobicContact CD2-CD1 4.24Å
29S98.3Very high98.4Very high24 Ų2422 Ų2217%0.16811%0.108CC..Hα-helixtrans-64.7-36.6175.364.90000112H25 D26 A33H25-S29 WeakPolarHBondContact O-CB 3.48Å; H25-S29 PolarHBondContact O-N 3.17Å; H25-S29 PolarHBondContact O-OG 3.39Å; D26-S29 PolarHBondContact O-OG 2.92Å; S29-A33 WeakPolarHBondContact O-CB 3.45Å; S29-A33 PolarHBondContact O-N 3.01Å
30K98.7Very high98.4Very high0 Ų021.9 Ų21.90%011%0.107CC..Hα-helixtrans-63.8-42.4170.6-76167.9-179.8159.10112.1D26 R27 L28 A33 A34 I300 G304 I306 Y310 P329 R330D26-K30 WeakPolarHBondContact O-CG 3.34Å; D26-K30 PolarHBondContact O-N 3.34Å; D26-K30 VanDerWaalsContact O-N 3.09Å; D26-K30 IonicContact OD1-NZ 2.65Å; D26-K30 PolarHBondContact OD1-NZ 2.99Å; D26-K30 VanDerWaalsContact OD2-CE 3.28Å; D26-K30 WeakPolarHBondContact OD2-CE 3.36Å; D26-K30 IonicContact OD2-NZ 3.13Å; D26-K30 PolarHBondContact OD2-NZ 3.19Å; R27-K30 WeakPolarHBondContact O-CB 3.45Å; R27-K30 PolarHBondContact O-N 3.48Å; L28-K30 VanDerWaalsContact C-N 3.32Å; L28-K30 PolarHBondContact O-N 2.95Å; K30-A33 PolarHBondContact O-N 2.92Å; K30-A34 PolarHBondContact O-N 2.82Å; K30-I300 HydrophobicContact CB-CD1 3.7Å; K30-G304 WeakPolarHBondContact CD-O 3.36Å; K30-G304 WeakPolarHBondContact CE-O 3.29Å; K30-G304 PolarHBondContact NZ-O 3.04Å; K30-I306 HydrophobicContact CD-CG1 4.45Å; K30-Y310 HydrophobicContact CB-CE2 4.25Å; K30-Y310 VanDerWaalsContact O-CE2 3.3Å; K30-Y310 WeakPolarHBondContact O-CE2 3.38Å; K30-Y310 PolarHBondContact O-OH 3.31Å; K30-P329 HydrophobicContact CG-CB 3.7Å; K30-P329 HydrophobicContact CG-CG 3.9Å; K30-R330 WeakPolarHBondContact CE-O 3.38Å; K30-R330 PolarHBondContact NZ-O 2.85Å
31M98.8Very high98.4Very high0 Ų021.7 Ų21.70%011%0.106CC..Hα-helixtrans-62.3-47.7176.4-73.7179.983.800112.2G12 I14 R27 L28 A33 A34 L36 I39 F272 I300G12-M31 WeakPolarHBondContact O-CE 3.41Å; I14-M31 HydrophobicContact CB-CE 4.13Å; I14-M31 HydrophobicContact CB-SD 3.85Å; I14-M31 HydrophobicContact CD1-SD 3.77Å; I14-M31 HydrophobicContact CG1-SD 4.37Å; I14-M31 HydrophobicContact CG2-CE 4.14Å; I14-M31 HydrophobicContact CG2-SD 3.97Å; R27-M31 WeakPolarHBondContact O-CG 3.33Å; R27-M31 PolarHBondContact O-N 3.11Å; L28-M31 HydrophobicContact CD2-SD 4.21Å; L28-M31 WeakPolarHBondContact O-CB 3.33Å; L28-M31 PolarHBondContact O-N 3.45Å; M31-A33 VanDerWaalsContact C-N 3.35Å; M31-A33 PolarHBondContact O-N 3.13Å; M31-A34 WeakPolarHBondContact O-CB 3.4Å; M31-A34 PolarHBondContact O-N 2.78Å; M31-L36 HydrophobicContact CB-CD1 3.96Å; M31-L36 HydrophobicContact CE-CD1 3.73Å; M31-L36 HydrophobicContact CG-CD1 4.21Å; M31-L36 WeakPolarHBondContact O-CG 3.2Å; M31-L36 PolarHBondContact O-N 2.83Å; M31-I39 HydrophobicContact CB-CG2 4.49Å; M31-I39 HydrophobicContact CE-CB 4.08Å; M31-I39 HydrophobicContact CE-CG2 3.57Å; M31-I39 HydrophobicContact SD-CG2 4Å; M31-F272 HydrophobicContact CE-CB 3.93Å; M31-F272 HydrophobicContact CE-CD1 4.08Å; M31-F272 HydrophobicContact CE-CG 4.18Å; M31-F272 HydrophobicContact CG-CD1 3.66Å; M31-F272 HydrophobicContact CG-CE1 3.98Å; M31-F272 HydrophobicContact SD-CD1 4.44Å; M31-I300 HydrophobicContact CG-CD1 3.95Å
32K98.4Very high98.5Very high66 Ų6619.8 Ų19.829%0.28710%0.097SC..Hα-helixtrans-60-45.6172.9-177.163.1169-170.10111.4L28 A34 G35 L73 D74 L75L28-K32 PolarHBondContact O-N 3.42Å; K32-A34 PolarHBondContact O-N 3.26Å; K32-G35 PolarHBondContact O-N 3.45Å; K32-L73 WeakPolarHBondContact CD-O 3.27Å; K32-L73 WeakPolarHBondContact CE-O 3.4Å; K32-L73 WeakPolarHBondContact CG-O 3.41Å; K32-D74 PolarHBondContact NZ-O 2.75Å; K32-D74 IonicContact NZ-OD2 3.98Å; K32-D74 PolarHBondContact NZ-OD2 3Å; K32-L75 HydrophobicContact CB-CD1 4.12Å; K32-L75 HydrophobicContact CB-CD2 4.06Å; K32-L75 HydrophobicContact CB-CG 4.13Å; K32-L75 HydrophobicContact CD-CD2 3.87Å; K32-L75 HydrophobicContact CD-CG 4.18Å
33A98.3Very high98.5Very high9 Ų913.8 Ų13.87%0.0747%0.069CC..Hα-helixtrans-64.4-26.4179.200000112.3S29 K30 M31 G35 R314 F318 P326 P329S29-A33 WeakPolarHBondContact O-CB 3.45Å; S29-A33 PolarHBondContact O-N 3.01Å; K30-A33 PolarHBondContact O-N 2.92Å; M31-A33 VanDerWaalsContact C-N 3.35Å; M31-A33 PolarHBondContact O-N 3.13Å; A33-G35 PolarHBondContact O-N 3.38Å; A33-R314 PolarHBondContact O-NH1 3.44Å; A33-R314 PolarHBondContact O-NH2 3.21Å; A33-F318 WeakPolarHBondContact O-CE2 3.18Å; A33-P326 HydrophobicContact CB-CG 4.17Å; A33-P329 HydrophobicContact CB-CG 3.76Å
34A98.4Very high98.5Very high0 Ų013.3 Ų13.30%07%0.068CC..THydrogen-bonded Turntrans-68.8-12173.600000112.8K30 M31 K32 L36 F272 Y310 R314K30-A34 PolarHBondContact O-N 2.82Å; M31-A34 WeakPolarHBondContact O-CB 3.4Å; M31-A34 PolarHBondContact O-N 2.78Å; K32-A34 PolarHBondContact O-N 3.26Å; A34-L36 HydrophobicContact CB-CG 4.46Å; A34-F272 HydrophobicContact CB-CE1 4.16Å; A34-F272 HydrophobicContact CB-CZ 3.61Å; A34-Y310 HydrophobicContact CB-CD2 4.22Å; A34-Y310 HydrophobicContact CB-CE1 4.46Å; A34-Y310 HydrophobicContact CB-CE2 3.56Å; A34-Y310 PolarHBondContact N-OH 2.92Å; A34-Y310 VanDerWaalsContact N-OH 3.14Å; A34-R314 WeakPolarHBondContact O-CA 3.28Å
35G98.1Very high98.5Very high2 Ų213.2 Ų13.22%0.0217%0.067CC..THydrogen-bonded Turntrans9218.2-177.800000113.3K32 A33 K321K32-G35 PolarHBondContact O-N 3.45Å; A33-G35 PolarHBondContact O-N 3.38Å; G35-K321 WeakPolarHBondContact O-CE 3.38Å; G35-K321 PolarHBondContact O-NZ 2.91Å
36L98.6Very high98.5Very high0 Ų08.5 Ų8.50%05%0.046CC..  trans-68.7145.3172-56.2-174.7000111.3V10 M31 A34 M269 F272 L317V10-L36 HydrophobicContact CG1-CD2 4.21Å; M31-L36 HydrophobicContact CB-CD1 3.96Å; M31-L36 HydrophobicContact CE-CD1 3.73Å; M31-L36 HydrophobicContact CG-CD1 4.21Å; M31-L36 WeakPolarHBondContact O-CG 3.2Å; M31-L36 PolarHBondContact O-N 2.83Å; A34-L36 HydrophobicContact CB-CG 4.46Å; L36-M269 HydrophobicContact CD2-CE 3.27Å; L36-F272 HydrophobicContact CD1-CD1 4.07Å; L36-F272 HydrophobicContact CD1-CD2 3.9Å; L36-F272 HydrophobicContact CD1-CE1 4.11Å; L36-F272 HydrophobicContact CD1-CE2 3.96Å; L36-F272 HydrophobicContact CD1-CG 3.95Å; L36-F272 HydrophobicContact CD1-CZ 4.07Å; L36-F272 HydrophobicContact CD2-CD2 4.38Å; L36-F272 HydrophobicContact CD2-CE2 4.01Å; L36-F272 HydrophobicContact CD2-CZ 4.49Å; L36-F272 HydrophobicContact CG-CE2 4.33Å; L36-F272 HydrophobicContact CG-CZ 4.4Å; L36-L317 HydrophobicContact CD2-CD1 3.75Å
37D98.1Very high98.5Very high33 Ų337.7 Ų7.718%0.1764%0.04CC..SBendtrans-91-30.3173.8-52.3-58.4000111.4F7 V10 L76 K321F7-D37 HydrophobicContact CE2-CB 4.5Å; F7-D37 HydrophobicContact CZ-CB 4.19Å; V10-D37 PolarHBondContact N-OD2 3.27Å; V10-D37 PolarHBondContact O-N 3.5Å; D37-L76 PolarHBondContact O-N 3.16Å; D37-L76 VanDerWaalsContact O-N 3.11Å; D37-K321 WeakPolarHBondContact OD1-CE 3.45Å; D37-K321 IonicContact OD1-NZ 3.72Å; D37-K321 PolarHBondContact OD1-NZ 2.87Å
38A98.7Very high98.5Very high0 Ų07.5 Ų7.50%04%0.04CC..EExtended strand (participates in β ladder)trans-140.4162.8-17700000111.8V10 S11 G12 L76V10-A38 PolarHBondContact O-N 3.38Å; S11-A38 VanDerWaalsContact CA-O 3.28Å; S11-A38 WeakPolarHBondContact CA-O 3.27Å; S11-A38 PolarHBondContact OG-O 3.42Å; G12-A38 PolarHBondContact N-O 3.16Å; A38-L76 CarbonylContact C-O 3.39Å; A38-L76 WeakPolarHBondContact CA-O 3.44Å; A38-L76 HydrophobicContact CB-CB 3.8Å; A38-L76 WeakPolarHBondContact CB-O 3.35Å
39I98.9Very high98.5Very high0 Ų07.7 Ų7.70%04%0.041CC..EExtended strand (participates in β ladder)trans-114.6153.6163.467.7179.5000109.1G12 I14 L28 M31 I41 F66 A70 L75 L76 V77 I78G12-I39 WeakPolarHBondContact O-CA 3.41Å; I14-I39 HydrophobicContact CG2-CB 4.18Å; I14-I39 HydrophobicContact CG2-CD1 4.28Å; L28-I39 HydrophobicContact CD2-CD1 3.49Å; L28-I39 VanDerWaalsContact CD2-CD1 3.49Å; L28-I39 HydrophobicContact CD2-CG2 4Å; M31-I39 HydrophobicContact CB-CG2 4.49Å; M31-I39 HydrophobicContact CE-CB 4.08Å; M31-I39 HydrophobicContact CE-CG2 3.57Å; M31-I39 HydrophobicContact SD-CG2 4Å; I39-I41 HydrophobicContact CD1-CG2 4.21Å; I39-I41 HydrophobicContact CG1-CG2 4.43Å; I39-F66 HydrophobicContact CD1-CE1 3.69Å; I39-F66 HydrophobicContact CD1-CZ 4.21Å; I39-A70 HydrophobicContact CD1-CB 3.98Å; I39-L75 HydrophobicContact CG2-CB 4.44Å; I39-L75 HydrophobicContact CG2-CD1 3.93Å; I39-L75 HydrophobicContact CG2-CD2 4.27Å; I39-L75 HydrophobicContact CG2-CG 4.45Å; I39-L76 PolarHBondContact N-O 3.06Å; I39-V77 HydrophobicContact CD1-CG2 4.06Å; I39-V77 HydrophobicContact CG1-CG2 3.85Å; I39-V77 CarbonylContact O-C 3.52Å; I39-V77 WeakPolarHBondContact O-CA 3.33Å; I39-I78 PolarHBondContact O-N 3.42Å
40Q98.9Very high98.4Very high2 Ų28.8 Ų8.81%0.0095%0.047CC..EExtended strand (participates in β ladder)trans-115.7133.4169.4-172.7-17186.800109.6S11 G12 S13 I14 I78 R80 S229 N268S11-Q40 PolarHBondContact OG-N 3.4Å; G12-Q40 PolarHBondContact O-N 3.36Å; S13-Q40 VanDerWaalsContact CA-O 3.3Å; S13-Q40 WeakPolarHBondContact CA-O 3.31Å; S13-Q40 PolarHBondContact OG-OE1 2.99Å; I14-Q40 PolarHBondContact N-O 2.92Å; Q40-I78 VanDerWaalsContact CA-O 3.29Å; Q40-I78 WeakPolarHBondContact CA-O 3.14Å; Q40-I78 HydrophobicContact CB-CB 4.16Å; Q40-I78 HydrophobicContact CG-CB 4.02Å; Q40-I78 HydrophobicContact CG-CG2 3.95Å; Q40-I78 WeakPolarHBondContact CG-O 3.1Å; Q40-R80 HydrophobicContact CG-CG 3.96Å; Q40-S229 PolarHBondContact NE2-O 3.25Å; Q40-N268 WeakPolarHBondContact CB-OD1 3.33Å; Q40-N268 VanDerWaalsContact CD-ND2 3.25Å; Q40-N268 PolarHBondContact NE2-ND2 3.38Å; Q40-N268 PolarHBondContact OE1-ND2 2.67Å
41I98.8Very high98.4Very high1 Ų110.5 Ų10.51%0.0056%0.055CC..EExtended strand (participates in β ladder)trans-127.1146.4-179.863.6175.1000111I14 Y16 I39 L63 F66 L67 V77 I78 A79 R80I14-I41 HydrophobicContact CG2-CG2 3.88Å; Y16-I41 HydrophobicContact CD1-CB 4.46Å; Y16-I41 HydrophobicContact CE1-CD1 4.42Å; I39-I41 HydrophobicContact CD1-CG2 4.21Å; I39-I41 HydrophobicContact CG1-CG2 4.43Å; I41-L63 HydrophobicContact CD1-CD1 3.99Å; I41-F66 HydrophobicContact CD1-CD1 4.47Å; I41-F66 HydrophobicContact CG2-CD1 4.48Å; I41-F66 HydrophobicContact CG2-CE1 3.68Å; I41-F66 HydrophobicContact CG2-CZ 4.34Å; I41-L67 HydrophobicContact CD1-CD2 4.03Å; I41-V77 HydrophobicContact CD1-CG1 4.14Å; I41-V77 HydrophobicContact CG1-CG1 4.15Å; I41-I78 PolarHBondContact N-O 3.15Å; I41-A79 HydrophobicContact CG1-CB 4.49Å; I41-R80 WeakPolarHBondContact O-CA 3.29Å; I41-R80 WeakPolarHBondContact O-CB 3.37Å; I41-R80 PolarHBondContact O-N 2.84Å
42Y98.7Very high98.3Very high3 Ų315.3 Ų15.31%0.0128%0.076CC..EExtended strand (participates in β ladder)trans-94.4149.6161.3-78.9-60.7000110.9H15 Y16 P44 R80 I85 A87 N147 E230 Y270H15-Y42 AromaticContact NE2-CD2 3.34Å; H15-Y42 VanDerWaalsContact NE2-CD2 3.34Å; H15-Y42 WeakPolarHBondContact NE2-CD2 3.31Å; H15-Y42 AromaticContact NE2-CE2 3.94Å; Y16-Y42 WeakPolarHBondContact CE1-O 3.48Å; Y42-P44 WeakPolarHBondContact O-CD 3.32Å; Y42-R80 CarbonylContact C-O 3.6Å; Y42-R80 WeakPolarHBondContact CA-O 3.37Å; Y42-R80 HydrophobicContact CD1-CB 3.24Å; Y42-R80 HydrophobicContact CD1-CG 4.14Å; Y42-R80 HydrophobicContact CE1-CB 3.47Å; Y42-R80 VanDerWaalsContact CE1-CB 3.47Å; Y42-R80 HydrophobicContact CE1-CG 4.02Å; Y42-R80 HydrophobicContact CG-CB 4.19Å; Y42-R80 PolarHBondContact OH-NH1 3.29Å; Y42-I85 HydrophobicContact CD1-CB 3.38Å; Y42-I85 HydrophobicContact CD1-CG2 3.48Å; Y42-I85 VanDerWaalsContact CD1-CG2 3.48Å; Y42-I85 HydrophobicContact CD2-CB 4.46Å; Y42-I85 HydrophobicContact CE1-CB 3.82Å; Y42-I85 HydrophobicContact CE1-CG2 4.18Å; Y42-I85 WeakPolarHBondContact CE1-O 3.26Å; Y42-I85 HydrophobicContact CG-CB 3.76Å; Y42-I85 HydrophobicContact CG-CD1 4.2Å; Y42-I85 HydrophobicContact CG-CG2 4.09Å; Y42-A87 HydrophobicContact CD2-CB 3.73Å; Y42-A87 HydrophobicContact CE2-CB 4.02Å; Y42-A87 HydrophobicContact CG-CB 4.49Å; Y42-N147 HydrophobicContact CE1-CB 4.45Å; Y42-N147 PolarHBondContact OH-ND2 2.74Å; Y42-N147 PolarHBondContact OH-OD1 3.47Å; Y42-E230 PolarHBondContact OH-OE1 3.08Å; Y42-E230 VanDerWaalsContact OH-OE1 3.11Å; Y42-Y270 HydrophobicContact CD2-CE2 4.43Å; Y42-Y270 AromaticContact CE2-CE2 3.69Å; Y42-Y270 HydrophobicContact CE2-CE2 3.69Å
43I98.7Very high98.2Very high0 Ų014.9 Ų14.90%09%0.09CC..  trans-114.898172.4-52.8-178.8000109.1W45 L63 R80 V81 W121 L125 M129I43-W45 PolarHBondContact O-N 3.25Å; I43-L63 HydrophobicContact CD1-CD1 4.09Å; I43-L63 HydrophobicContact CD1-CD2 3.69Å; I43-L63 HydrophobicContact CG1-CD1 4.29Å; I43-L63 HydrophobicContact CG1-CD2 4.48Å; I43-L63 HydrophobicContact CG2-CD2 4.42Å; I43-R80 PolarHBondContact N-O 2.87Å; I43-V81 HydrophobicContact CD1-CB 4.42Å; I43-V81 HydrophobicContact CD1-CG1 3.87Å; I43-W121 HydrophobicContact CG2-CZ2 4.31Å; I43-L125 HydrophobicContact CB-CD2 4.47Å; I43-L125 HydrophobicContact CD1-CD1 4.03Å; I43-L125 HydrophobicContact CD1-CD2 4.36Å; I43-L125 HydrophobicContact CG2-CD1 3.82Å; I43-L125 HydrophobicContact CG2-CD2 4.05Å; I43-M129 HydrophobicContact CD1-CE 4.08Å; I43-M129 HydrophobicContact CD1-SD 3.72Å
44P98.5Very high98.2Very high0 Ų018 Ų180%011%0.108CC..  trans-71.8115.4-178.818.2-22.2000111.6F17 Y42 N46 F47 H48 I85F17-P44 HydrophobicContact CB-CG 4.05Å; F17-P44 VanDerWaalsContact CD1-CD 3.46Å; F17-P44 HydrophobicContact CD1-CG 3.46Å; F17-P44 VanDerWaalsContact CD1-CG 3.46Å; F17-P44 HydrophobicContact CD2-CG 4.02Å; F17-P44 HydrophobicContact CE1-CG 3.8Å; F17-P44 HydrophobicContact CE2-CG 4.31Å; F17-P44 HydrophobicContact CG-CG 3.57Å; F17-P44 HydrophobicContact CZ-CG 4.21Å; Y42-P44 WeakPolarHBondContact O-CD 3.32Å; P44-N46 VanDerWaalsContact C-N 3.33Å; P44-N46 PolarHBondContact O-N 3.25Å; P44-F47 HydrophobicContact CB-CB 3.79Å; P44-F47 HydrophobicContact CG-CB 3.58Å; P44-F47 HydrophobicContact CG-CD1 4.26Å; P44-F47 HydrophobicContact CG-CG 4.22Å; P44-F47 WeakPolarHBondContact O-CB 3.48Å; P44-F47 PolarHBondContact O-N 3.38Å; P44-H48 PolarHBondContact O-CD2 2.77Å; P44-H48 PolarHBondContact O-N 3.04Å; P44-I85 HydrophobicContact CB-CD1 3.69Å; P44-I85 HydrophobicContact CG-CD1 4.32Å
45W98.8Very high98.2Very high0 Ų021.7 Ų21.70%012%0.123CC..Hα-helixtrans-58.8-43.4178.8179.414.3000111.9I43 F47 H48 Q49 P83 G93 L94 P95 W97 L98 Y114 F117 V118 W121I43-W45 PolarHBondContact O-N 3.25Å; W45-F47 VanDerWaalsContact C-N 3.27Å; W45-F47 PolarHBondContact O-N 2.91Å; W45-H48 PolarHBondContact O-N 3.5Å; W45-Q49 WeakPolarHBondContact O-CB 3.15Å; W45-Q49 PolarHBondContact O-N 3.47Å; W45-P83 HydrophobicContact CE3-CB 3.9Å; W45-P83 HydrophobicContact CZ3-CB 4.12Å; W45-G93 CarbonylContact C-O 3.29Å; W45-G93 WeakPolarHBondContact CA-O 3.48Å; W45-G93 VanDerWaalsContact CB-O 3.32Å; W45-G93 WeakPolarHBondContact CB-O 3.33Å; W45-G93 PolarHBondContact N-O 2.93Å; W45-G93 VanDerWaalsContact N-O 3.09Å; W45-L94 HydrophobicContact CE3-CD2 3.84Å; W45-L94 HydrophobicContact CZ3-CD2 4.13Å; W45-P95 HydrophobicContact CB-CG 4.3Å; W45-P95 HydrophobicContact CD2-CG 3.42Å; W45-P95 VanDerWaalsContact CD2-CG 3.42Å; W45-P95 VanDerWaalsContact CE2-CG 3.42Å; W45-P95 HydrophobicContact CE3-CG 4.06Å; W45-P95 HydrophobicContact CG-CG 3.52Å; W45-P95 HydrophobicContact CZ2-CG 4.05Å; W45-W97 HydrophobicContact CZ2-CH2 4.13Å; W45-W97 HydrophobicContact CZ2-CZ2 4.15Å; W45-L98 HydrophobicContact CH2-CD1 4.23Å; W45-L98 HydrophobicContact CH2-CD2 4.43Å; W45-L98 HydrophobicContact CZ3-CD1 4.15Å; W45-Y114 HydrophobicContact CZ3-CE2 4.36Å; W45-F117 HydrophobicContact CH2-CB 3.78Å; W45-F117 HydrophobicContact CZ2-CB 4.11Å; W45-F117 WeakPolarHBondContact CZ2-O 3.45Å; W45-V118 HydrophobicContact CH2-CG2 4.21Å; W45-V118 HydrophobicContact CZ3-CG2 3.97Å; W45-W121 HydrophobicContact CB-CZ2 4.36Å; W45-W121 AromaticContact CD1-CD1 3.71Å; W45-W121 AromaticContact CD1-CD2 3.28Å; W45-W121 AromaticContact CD1-CE2 3.51Å; W45-W121 AromaticContact CD1-CE3 3.74Å; W45-W121 AromaticContact CD1-CG 3.44Å; W45-W121 VanDerWaalsContact CD1-CG 3.44Å; W45-W121 AromaticContact CD1-NE1 3.77Å; W45-W121 HydrophobicContact CD2-CB 4.12Å; W45-W121 AromaticContact CD2-CD1 3.58Å; W45-W121 HydrophobicContact CD2-CD2 4.4Å; W45-W121 AromaticContact CD2-CG 3.78Å; W45-W121 HydrophobicContact CD2-CG 3.78Å; W45-W121 VanDerWaalsContact CE2-CB 3.46Å; W45-W121 AromaticContact CE2-CD1 3.86Å; W45-W121 AromaticContact CE2-CG 3.57Å; W45-W121 AromaticContact CG-CD1 3.54Å; W45-W121 AromaticContact CG-CD2 3.88Å; W45-W121 HydrophobicContact CG-CD2 3.88Å; W45-W121 AromaticContact CG-CE2 3.77Å; W45-W121 AromaticContact CG-CG 3.75Å; W45-W121 HydrophobicContact CG-CG 3.75Å; W45-W121 HydrophobicContact CG-CZ2 4.48Å; W45-W121 AromaticContact CG-NE1 3.57Å; W45-W121 HydrophobicContact CH2-CB 4.41Å; W45-W121 HydrophobicContact CZ2-CB 3.64Å; W45-W121 HydrophobicContact CZ2-CG 4.24Å; W45-W121 AromaticContact NE1-CD1 3.91Å; W45-W121 AromaticContact NE1-CD2 3.55Å; W45-W121 AromaticContact NE1-CE3 3.92Å; W45-W121 AromaticContact NE1-CG 3.34Å; W45-W121 VanDerWaalsContact NE1-CG 3.34Å
46N98.3Very high98.1Very high6 Ų623.7 Ų23.73%0.03213%0.133CC..Hα-helixtrans-63.8-29.7178.863.22.7000114.6P44 Q49 W89 D90 G93 L94 P95 W281P44-N46 VanDerWaalsContact C-N 3.33Å; P44-N46 PolarHBondContact O-N 3.25Å; N46-Q49 CarbonylContact O-C 3.59Å; N46-W89 PolarHBondContact OD1-NE1 3.16Å; N46-D90 PolarHBondContact ND2-O 2.91Å; N46-G93 PolarHBondContact N-O 3.43Å; N46-L94 WeakPolarHBondContact CB-O 3.37Å; N46-L94 PolarHBondContact ND2-O 2.9Å; N46-P95 HydrophobicContact CB-CB 4.37Å; N46-P95 HydrophobicContact CB-CG 4.5Å; N46-W281 HydrophobicContact CB-CZ3 4.37Å
47F98.2Very high98.1Very high12 Ų1226.2 Ų26.25%0.05314%0.144CC..Hα-helixtrans-72.5-41.1176.9-168.2-120.5000110.2F17 P44 W45 D60 R61 W89 W281F17-F47 HydrophobicContact CB-CD1 3.66Å; F17-F47 HydrophobicContact CB-CE1 3.51Å; F17-F47 HydrophobicContact CB-CE2 4.5Å; F17-F47 HydrophobicContact CB-CG 4.21Å; F17-F47 HydrophobicContact CB-CZ 3.99Å; P44-F47 HydrophobicContact CB-CB 3.79Å; P44-F47 HydrophobicContact CG-CB 3.58Å; P44-F47 HydrophobicContact CG-CD1 4.26Å; P44-F47 HydrophobicContact CG-CG 4.22Å; P44-F47 WeakPolarHBondContact O-CB 3.48Å; P44-F47 PolarHBondContact O-N 3.38Å; W45-F47 VanDerWaalsContact C-N 3.27Å; W45-F47 PolarHBondContact O-N 2.91Å; F47-D60 WeakPolarHBondContact CE1-O 3.16Å; F47-D60 HydrophobicContact CZ-CB 4.31Å; F47-R61 HydrophobicContact CD1-CB 4.41Å; F47-R61 HydrophobicContact CD1-CG 3.65Å; F47-R61 HydrophobicContact CD2-CG 4.48Å; F47-R61 HydrophobicContact CE1-CB 4.03Å; F47-R61 HydrophobicContact CE1-CG 3.22Å; F47-R61 HydrophobicContact CE2-CG 4.11Å; F47-R61 HydrophobicContact CG-CG 4.26Å; F47-R61 HydrophobicContact CZ-CG 3.47Å; F47-R61 VanDerWaalsContact CZ-CG 3.47Å; F47-R61 PolarHBondContact O-NE 3.29Å; F47-R61 PolarHBondContact O-NH1 3.09Å; F47-R61 PolarHBondContact O-NH2 2.86Å; F47-R61 VanDerWaalsContact O-NH2 3.12Å; F47-W89 HydrophobicContact CD2-CZ2 4.13Å; F47-W281 HydrophobicContact CD2-CH2 4.33Å; F47-W281 AromaticContact CD2-CZ2 3.97Å; F47-W281 HydrophobicContact CD2-CZ2 3.97Å
48H98.6Very high98Very high0 Ų030.7 Ų30.70%017%0.168CC..Hα-helixtrans-85.5-17.8178.4-65.6-63.9000114.4Y16 P44 W45 Y55 D56 F57 R61 W121Y16-H48 AromaticContact CE2-NE2 3.87Å; Y16-H48 AromaticContact CZ-NE2 3.67Å; Y16-H48 PolarHBondContact OH-NE2 3.29Å; P44-H48 PolarHBondContact O-CD2 2.77Å; P44-H48 PolarHBondContact O-N 3.04Å; W45-H48 PolarHBondContact O-N 3.5Å; H48-Y55 CarbonylContact O-C 3.48Å; H48-Y55 WeakPolarHBondContact O-CA 3.5Å; H48-D56 PolarHBondContact ND1-O 3.39Å; H48-D56 PolarHBondContact O-N 2.71Å; H48-F57 HydrophobicContact CB-CE1 3.95Å; H48-F57 HydrophobicContact CB-CZ 4.15Å; H48-F57 AromaticContact CE1-CD1 3.99Å; H48-F57 AromaticContact CG-CE1 3.69Å; H48-F57 AromaticContact ND1-CD1 3.4Å; H48-F57 WeakPolarHBondContact ND1-CD1 3.48Å; H48-F57 AromaticContact ND1-CE1 3.52Å; H48-R61 PolarHBondContact CE1-O 2.81Å; H48-R61 PolarHBondContact ND1-O 2.96Å; H48-W121 HydrophobicContact CB-CH2 3.41Å; H48-W121 VanDerWaalsContact CB-CH2 3.41Å; H48-W121 HydrophobicContact CB-CZ2 4.24Å; H48-W121 HydrophobicContact CB-CZ3 4Å
49Q98.1Very high97.9Very high4 Ų432.3 Ų32.32%0.01919%0.185CC..  trans-130.373.2179.1-161.7-173.6-7.800111.5W45 N46 E51 G53 V54 Y55 W97W45-Q49 WeakPolarHBondContact O-CB 3.15Å; W45-Q49 PolarHBondContact O-N 3.47Å; N46-Q49 CarbonylContact O-C 3.59Å; Q49-E51 WeakPolarHBondContact CG-O 3.45Å; Q49-E51 PolarHBondContact NE2-O 3.48Å; Q49-E51 PolarHBondContact O-N 2.95Å; Q49-G53 VanDerWaalsContact NE2-N 3.18Å; Q49-V54 WeakPolarHBondContact CA-O 3.19Å; Q49-V54 VanDerWaalsContact CG-O 3.25Å; Q49-V54 WeakPolarHBondContact CG-O 3.37Å; Q49-Y55 HydrophobicContact CB-CD1 4.2Å; Q49-Y55 HydrophobicContact CB-CE1 4.37Å; Q49-Y55 HydrophobicContact CG-CD1 3.9Å; Q49-Y55 HydrophobicContact CG-CE1 3.83Å; Q49-W97 VanDerWaalsContact CD-CZ2 3.49Å; Q49-W97 HydrophobicContact CG-CZ2 4.28Å; Q49-W97 PolarHBondContact O-NE1 2.95Å
50P96.4Very high97.8Very high47 Ų4735.3 Ų35.331%0.30520%0.201SC..SBendtrans-65.1-22.3-176.327.1-36.1000113.5V54P50-V54 HydrophobicContact CG-CG1 4.43Å
51E97.2Very high97.8Very high35 Ų3536.9 Ų36.916%0.16421%0.207CC..BIsolated β-bridgetrans-144.9153.6176.8-178.359.2-8600110.3Q49 G53 V54 R100 R368Q49-E51 WeakPolarHBondContact CG-O 3.45Å; Q49-E51 PolarHBondContact NE2-O 3.48Å; Q49-E51 PolarHBondContact O-N 2.95Å; E51-G53 PolarHBondContact O-N 2.6Å; E51-G53 VanDerWaalsContact O-N 3.17Å; E51-V54 HydrophobicContact CB-CB 4.18Å; E51-V54 HydrophobicContact CB-CG2 4.09Å; E51-V54 HydrophobicContact CG-CG2 4.39Å; E51-V54 PolarHBondContact O-N 3.21Å; E51-R100 IonicContact OE1-CZ 3.35Å; E51-R100 IonicContact OE1-NH1 3.32Å; E51-R100 PolarHBondContact OE1-NH1 3.45Å; E51-R100 IonicContact OE1-NH2 2.59Å; E51-R100 PolarHBondContact OE1-NH2 3.4Å; E51-R100 IonicContact OE2-CZ 3.78Å; E51-R100 IonicContact OE2-NH1 3.82Å; E51-R100 PolarHBondContact OE2-NH1 3.45Å; E51-R100 IonicContact OE2-NH2 3.83Å; E51-R368 IonicContact OE2-CZ 2.95Å; E51-R368 IonicContact OE2-NH1 3.04Å; E51-R368 PolarHBondContact OE2-NH1 2.84Å
52K96.8Very high97.7Very high102 Ų10239 Ų3944%0.44322%0.218SC..THydrogen-bonded Turntrans-55.9123.9177.6-179.1178.5169.2-179.50110.6V54 W97 I101 F117K52-V54 VanDerWaalsContact C-N 3.28Å; K52-V54 PolarHBondContact O-N 3.05Å; K52-W97 HydrophobicContact CB-CD2 4.05Å; K52-W97 HydrophobicContact CB-CE3 3.92Å; K52-W97 HydrophobicContact CB-CZ3 4.15Å; K52-W97 HydrophobicContact CG-CZ3 4.3Å; K52-I101 HydrophobicContact CD-CD1 4.27Å; K52-F117 HydrophobicContact CD-CE1 4.11Å
53G96.6Very high97.7Very high56 Ų5639 Ų3958%0.57722%0.218SC*.THydrogen-bonded Turntrans77.92.6-178.700000115.7Q49 E51Q49-G53 VanDerWaalsContact NE2-N 3.18Å; E51-G53 PolarHBondContact O-N 2.6Å; E51-G53 VanDerWaalsContact O-N 3.17Å
54V98.1Very high97.7Very high76 Ų7642.1 Ų42.146%0.46123%0.233SC..BIsolated β-bridgetrans-111.5113.6176.6-178.40000108.6Q49 P50 E51 K52Q49-V54 WeakPolarHBondContact CA-O 3.19Å; Q49-V54 VanDerWaalsContact CG-O 3.25Å; Q49-V54 WeakPolarHBondContact CG-O 3.37Å; P50-V54 HydrophobicContact CG-CG1 4.43Å; E51-V54 HydrophobicContact CB-CB 4.18Å; E51-V54 HydrophobicContact CB-CG2 4.09Å; E51-V54 HydrophobicContact CG-CG2 4.39Å; E51-V54 PolarHBondContact O-N 3.21Å; K52-V54 VanDerWaalsContact C-N 3.28Å; K52-V54 PolarHBondContact O-N 3.05Å
55Y98.2Very high97.7Very high76 Ų7646.7 Ų46.730%0.29825%0.253SS..  trans-107.7139.1175.7-54.8-75000109.9H48 Q49 T120 W121 V124H48-Y55 CarbonylContact O-C 3.48Å; H48-Y55 WeakPolarHBondContact O-CA 3.5Å; Q49-Y55 HydrophobicContact CB-CD1 4.2Å; Q49-Y55 HydrophobicContact CB-CE1 4.37Å; Q49-Y55 HydrophobicContact CG-CD1 3.9Å; Q49-Y55 HydrophobicContact CG-CE1 3.83Å; Y55-T120 WeakPolarHBondContact OH-CG2 3.44Å; Y55-W121 HydrophobicContact CD1-CE3 4.11Å; Y55-W121 AromaticContact CD1-CZ3 3.99Å; Y55-W121 HydrophobicContact CD1-CZ3 3.99Å; Y55-W121 AromaticContact CE1-CE3 3.92Å; Y55-W121 HydrophobicContact CE1-CE3 3.92Å; Y55-W121 HydrophobicContact CE1-CZ3 4.28Å; Y55-V124 HydrophobicContact CD1-CB 4.49Å; Y55-V124 HydrophobicContact CD1-CG1 4.09Å; Y55-V124 HydrophobicContact CD1-CG2 4.49Å; Y55-V124 HydrophobicContact CD2-CG1 4.41Å; Y55-V124 HydrophobicContact CD2-CG2 4.29Å; Y55-V124 HydrophobicContact CE1-CB 4.26Å; Y55-V124 HydrophobicContact CE1-CG1 4.36Å; Y55-V124 HydrophobicContact CE1-CG2 4Å; Y55-V124 HydrophobicContact CE2-CG2 3.78Å; Y55-V124 HydrophobicContact CG-CG1 4.12Å
56D98.1Very high97.7Very high44 Ų4446.7 Ų46.724%0.23525%0.253CS..  trans-137.7116.7-173.9-178.63.7000109.7H48 D58 R61H48-D56 PolarHBondContact ND1-O 3.39Å; H48-D56 PolarHBondContact O-N 2.71Å; D56-D58 PolarHBondContact OD1-N 3.34Å; D56-D58 VanDerWaalsContact OD1-N 3.1Å; D56-R61 WeakPolarHBondContact O-CB 3.18Å; D56-R61 WeakPolarHBondContact OD2-CD 3.43Å; D56-R61 IonicContact OD2-CZ 3.1Å; D56-R61 IonicContact OD2-NE 2.77Å; D56-R61 PolarHBondContact OD2-NE 3.44Å; D56-R61 IonicContact OD2-NH1 2.95Å; D56-R61 PolarHBondContact OD2-NH1 3.32Å
57F97.7Very high97.7Very high53 Ų5346.5 Ų46.523%0.23225%0.251CS..  trans-128.423.9179.2-63.6-82.9000111H48 R61 N62 L63 W121 V124H48-F57 HydrophobicContact CB-CE1 3.95Å; H48-F57 HydrophobicContact CB-CZ 4.15Å; H48-F57 AromaticContact CE1-CD1 3.99Å; H48-F57 AromaticContact CG-CE1 3.69Å; H48-F57 AromaticContact ND1-CD1 3.4Å; H48-F57 WeakPolarHBondContact ND1-CD1 3.48Å; H48-F57 AromaticContact ND1-CE1 3.52Å; F57-R61 WeakPolarHBondContact CA-O 3.4Å; F57-R61 CarbonylContact O-C 3.56Å; F57-N62 WeakPolarHBondContact O-CA 3.46Å; F57-N62 VanDerWaalsContact O-CB 3.27Å; F57-N62 WeakPolarHBondContact O-CB 3.4Å; F57-N62 PolarHBondContact O-N 3.05Å; F57-L63 HydrophobicContact CD1-CB 4.48Å; F57-W121 HydrophobicContact CE1-CH2 4.28Å; F57-W121 AromaticContact CZ-CH2 3.88Å; F57-W121 HydrophobicContact CZ-CH2 3.88Å; F57-W121 AromaticContact CZ-CZ3 3.93Å; F57-W121 HydrophobicContact CZ-CZ3 3.93Å; F57-V124 HydrophobicContact CE2-CG1 4.13Å; F57-V124 HydrophobicContact CZ-CG1 4.4Å
58D96.9Very high97.7Very high128 Ų12850.2 Ų50.268%0.68427%0.269SS*.SBendtrans-93.6154.4179.9-67.9-30.6000112D56 D60 R61D56-D58 PolarHBondContact OD1-N 3.34Å; D56-D58 VanDerWaalsContact OD1-N 3.1Å; D58-D60 PolarHBondContact O-N 3.01Å; D58-R61 VanDerWaalsContact O-CB 3.26Å; D58-R61 WeakPolarHBondContact O-CB 3.15Å; D58-R61 PolarHBondContact O-N 3.41Å
59G96.3Very high97.7Very high34 Ų3451.5 Ų51.535%0.35128%0.276SS..G310 helixtrans57.1-129.9177.100000112.9E21 R61 N62E21-G59 WeakPolarHBondContact OE2-CA 3.46Å; G59-R61 PolarHBondContact O-N 3.12Å; G59-N62 VanDerWaalsContact O-CB 3.23Å; G59-N62 WeakPolarHBondContact O-CB 3.33Å; G59-N62 PolarHBondContact O-N 3.19Å
60D96.3Very high97.7Very high63 Ų6351.3 Ų51.334%0.33728%0.275SS..G310 helixtrans-57.3-9.2174.8-61-20.2000114.1P20 E21 W24 F47 D58P20-D60 WeakPolarHBondContact CA-OD1 3.29Å; E21-D60 WeakPolarHBondContact CB-OD1 3.39Å; E21-D60 PolarHBondContact N-OD1 2.92Å; W24-D60 WeakPolarHBondContact CZ2-O 3.36Å; F47-D60 WeakPolarHBondContact CE1-O 3.16Å; F47-D60 HydrophobicContact CZ-CB 4.31Å; D58-D60 PolarHBondContact O-N 3.01Å
61R98.1Very high97.8Very high35 Ų3552.2 Ų52.213%0.13228%0.279CS..G310 helixtrans-97.92.5176.2-61.2160.2176.7-128.5-20.9113.1F47 H48 D56 F57 D58 G59 L63F47-R61 HydrophobicContact CD1-CB 4.41Å; F47-R61 HydrophobicContact CD1-CG 3.65Å; F47-R61 HydrophobicContact CD2-CG 4.48Å; F47-R61 HydrophobicContact CE1-CB 4.03Å; F47-R61 HydrophobicContact CE1-CG 3.22Å; F47-R61 HydrophobicContact CE2-CG 4.11Å; F47-R61 HydrophobicContact CG-CG 4.26Å; F47-R61 HydrophobicContact CZ-CG 3.47Å; F47-R61 VanDerWaalsContact CZ-CG 3.47Å; F47-R61 PolarHBondContact O-NE 3.29Å; F47-R61 PolarHBondContact O-NH1 3.09Å; F47-R61 PolarHBondContact O-NH2 2.86Å; F47-R61 VanDerWaalsContact O-NH2 3.12Å; H48-R61 PolarHBondContact CE1-O 2.81Å; H48-R61 PolarHBondContact ND1-O 2.96Å; D56-R61 WeakPolarHBondContact O-CB 3.18Å; D56-R61 WeakPolarHBondContact OD2-CD 3.43Å; D56-R61 IonicContact OD2-CZ 3.1Å; D56-R61 IonicContact OD2-NE 2.77Å; D56-R61 PolarHBondContact OD2-NE 3.44Å; D56-R61 IonicContact OD2-NH1 2.95Å; D56-R61 PolarHBondContact OD2-NH1 3.32Å; F57-R61 WeakPolarHBondContact CA-O 3.4Å; F57-R61 CarbonylContact O-C 3.56Å; D58-R61 VanDerWaalsContact O-CB 3.26Å; D58-R61 WeakPolarHBondContact O-CB 3.15Å; D58-R61 PolarHBondContact O-N 3.41Å; G59-R61 PolarHBondContact O-N 3.12Å; R61-L63 VanDerWaalsContact C-N 3.34Å; R61-L63 PolarHBondContact O-N 3.18Å
62N98.3Very high97.9Very high46 Ų4654.6 Ų54.625%0.24630%0.3CS..  trans-77.782.4-177.2-164.2-28.6000112.6W24 F57 G59 E64 K65 F66W24-N62 HydrophobicContact CH2-CB 4.33Å; W24-N62 WeakPolarHBondContact CH2-O 3.22Å; W24-N62 HydrophobicContact CZ3-CB 4.42Å; W24-N62 VanDerWaalsContact CZ3-O 3.27Å; W24-N62 WeakPolarHBondContact CZ3-O 3.48Å; F57-N62 WeakPolarHBondContact O-CA 3.46Å; F57-N62 VanDerWaalsContact O-CB 3.27Å; F57-N62 WeakPolarHBondContact O-CB 3.4Å; F57-N62 PolarHBondContact O-N 3.05Å; G59-N62 VanDerWaalsContact O-CB 3.23Å; G59-N62 WeakPolarHBondContact O-CB 3.33Å; G59-N62 PolarHBondContact O-N 3.19Å; N62-E64 VanDerWaalsContact C-N 3.32Å; N62-E64 PolarHBondContact O-N 3.27Å; N62-E64 PolarHBondContact OD1-N 2.88Å; N62-K65 HydrophobicContact CB-CB 4.08Å; N62-K65 VanDerWaalsContact CG-CB 3.44Å; N62-K65 PolarHBondContact O-N 3.47Å; N62-K65 VanDerWaalsContact OD1-CB 3.31Å; N62-K65 WeakPolarHBondContact OD1-CB 3.34Å; N62-K65 PolarHBondContact OD1-N 2.95Å; N62-F66 PolarHBondContact O-N 3.14Å; N62-F66 VanDerWaalsContact O-N 3.15Å
63L98.2Very high97.9Very high2 Ų251.3 Ų51.31%0.0129%0.287CS..Hα-helixtrans-58.3-42.3177.4175.165.7000112.3Y16 I41 I43 F57 R61 F66 L67 L125 M129Y16-L63 HydrophobicContact CE1-CD1 4.09Å; I41-L63 HydrophobicContact CD1-CD1 3.99Å; I43-L63 HydrophobicContact CD1-CD1 4.09Å; I43-L63 HydrophobicContact CD1-CD2 3.69Å; I43-L63 HydrophobicContact CG1-CD1 4.29Å; I43-L63 HydrophobicContact CG1-CD2 4.48Å; I43-L63 HydrophobicContact CG2-CD2 4.42Å; F57-L63 HydrophobicContact CD1-CB 4.48Å; R61-L63 VanDerWaalsContact C-N 3.34Å; R61-L63 PolarHBondContact O-N 3.18Å; L63-F66 WeakPolarHBondContact O-CB 3.28Å; L63-F66 PolarHBondContact O-N 2.78Å; L63-L67 HydrophobicContact CD1-CD1 4.18Å; L63-L67 HydrophobicContact CD1-CG 4.21Å; L63-L67 HydrophobicContact CG-CD1 4.01Å; L63-L67 HydrophobicContact CG-CG 4.43Å; L63-L67 WeakPolarHBondContact O-CG 3.16Å; L63-L67 PolarHBondContact O-N 3.42Å; L63-L125 HydrophobicContact CD2-CD1 3.84Å; L63-M129 HydrophobicContact CD2-CG 4.43Å
64E98.1Very high98Very high66 Ų6654.3 Ų54.331%0.30829%0.29SS..Hα-helixtrans-64.1-45.1-176.9-61.9-162.1164.900111.2N62 F66 L67 E68 R131 F132N62-E64 VanDerWaalsContact C-N 3.32Å; N62-E64 PolarHBondContact O-N 3.27Å; N62-E64 PolarHBondContact OD1-N 2.88Å; E64-F66 VanDerWaalsContact C-N 3.29Å; E64-F66 PolarHBondContact O-N 3.25Å; E64-L67 PolarHBondContact O-N 3.33Å; E64-L67 VanDerWaalsContact O-N 3.13Å; E64-E68 VanDerWaalsContact O-CG 3.29Å; E64-E68 WeakPolarHBondContact O-CG 3.21Å; E64-E68 PolarHBondContact O-N 3.21Å; E64-R131 IonicContact OE2-CZ 2.75Å; E64-R131 IonicContact OE2-NE 2.8Å; E64-R131 IonicContact OE2-NH2 3.61Å; E64-R131 PolarHBondContact OE2-NH2 2.82Å; E64-F132 HydrophobicContact CB-CE2 3.94Å; E64-F132 HydrophobicContact CB-CZ 3.89Å; E64-F132 HydrophobicContact CG-CE2 3.85Å; E64-F132 HydrophobicContact CG-CZ 4.32Å
65K98.2Very high98Very high96 Ų9650.9 Ų50.942%0.41727%0.269SS..Hα-helixtrans-60.5-38.9174.8-176.2173-176.8172.20112E21 W24 N62 L69E21-K65 WeakPolarHBondContact OE1-CD 3.21Å; E21-K65 VanDerWaalsContact OE1-CE 3.22Å; E21-K65 WeakPolarHBondContact OE1-CE 3.31Å; E21-K65 IonicContact OE1-NZ 3.47Å; E21-K65 PolarHBondContact OE1-NZ 2.92Å; W24-K65 HydrophobicContact CZ3-CB 4.45Å; N62-K65 HydrophobicContact CB-CB 4.08Å; N62-K65 VanDerWaalsContact CG-CB 3.44Å; N62-K65 PolarHBondContact O-N 3.47Å; N62-K65 VanDerWaalsContact OD1-CB 3.31Å; N62-K65 WeakPolarHBondContact OD1-CB 3.34Å; N62-K65 PolarHBondContact OD1-N 2.95Å; K65-L69 WeakPolarHBondContact O-CB 3.23Å; K65-L69 PolarHBondContact O-N 3.26Å
66F98.7Very high98Very high0 Ų048.2 Ų48.20%026%0.26CS..Hα-helixtrans-62.5-42.7174.8-170.5-90.2000111.9I14 Y16 W24 L28 I39 I41 N62 L63 E64 L69 A70I14-F66 HydrophobicContact CD1-CZ 4.37Å; I14-F66 HydrophobicContact CG2-CZ 4.04Å; Y16-F66 VanDerWaalsContact CB-CD2 3.49Å; Y16-F66 VanDerWaalsContact CB-CE2 3.43Å; Y16-F66 HydrophobicContact CD1-CD1 4.46Å; Y16-F66 HydrophobicContact CG-CD2 4.27Å; Y16-F66 HydrophobicContact CG-CG 4.33Å; W24-F66 HydrophobicContact CB-CD2 3.97Å; W24-F66 HydrophobicContact CB-CE2 4.04Å; W24-F66 AromaticContact CD2-CD2 3.47Å; W24-F66 HydrophobicContact CD2-CD2 3.47Å; W24-F66 VanDerWaalsContact CD2-CD2 3.47Å; W24-F66 HydrophobicContact CD2-CE2 4.17Å; W24-F66 HydrophobicContact CD2-CG 4.47Å; W24-F66 AromaticContact CE2-CD2 3.93Å; W24-F66 HydrophobicContact CE3-CB 3.94Å; W24-F66 AromaticContact CE3-CD2 3.69Å; W24-F66 HydrophobicContact CE3-CD2 3.69Å; W24-F66 HydrophobicContact CE3-CG 4.33Å; W24-F66 AromaticContact CG-CD2 3.61Å; W24-F66 HydrophobicContact CG-CD2 3.61Å; W24-F66 AromaticContact CG-CE2 3.84Å; W24-F66 HydrophobicContact CG-CE2 3.84Å; W24-F66 HydrophobicContact CH2-CB 4.4Å; W24-F66 HydrophobicContact CZ3-CB 3.86Å; W24-F66 HydrophobicContact CZ3-CD2 4.32Å; L28-F66 HydrophobicContact CD1-CD2 4.47Å; L28-F66 HydrophobicContact CD1-CE1 4.28Å; L28-F66 HydrophobicContact CD1-CE2 4Å; L28-F66 HydrophobicContact CD1-CZ 3.9Å; L28-F66 HydrophobicContact CD2-CE1 4.38Å; L28-F66 HydrophobicContact CD2-CE2 4.47Å; L28-F66 HydrophobicContact CD2-CZ 3.81Å; L28-F66 HydrophobicContact CG-CE2 4.29Å; L28-F66 HydrophobicContact CG-CZ 4.1Å; I39-F66 HydrophobicContact CD1-CE1 3.69Å; I39-F66 HydrophobicContact CD1-CZ 4.21Å; I41-F66 HydrophobicContact CD1-CD1 4.47Å; I41-F66 HydrophobicContact CG2-CD1 4.48Å; I41-F66 HydrophobicContact CG2-CE1 3.68Å; I41-F66 HydrophobicContact CG2-CZ 4.34Å; N62-F66 PolarHBondContact O-N 3.14Å; N62-F66 VanDerWaalsContact O-N 3.15Å; L63-F66 WeakPolarHBondContact O-CB 3.28Å; L63-F66 PolarHBondContact O-N 2.78Å; E64-F66 VanDerWaalsContact C-N 3.29Å; E64-F66 PolarHBondContact O-N 3.25Å; F66-L69 PolarHBondContact O-N 2.9Å; F66-A70 PolarHBondContact O-N 2.92Å
67L98.7Very high98Very high1 Ų146.1 Ų46.11%0.00525%0.249CC..Hα-helixtrans-68.5-41.8177.5-67.2172000112.2I41 L63 E64 L69 A70 T71 V77 F132 I140I41-L67 HydrophobicContact CD1-CD2 4.03Å; L63-L67 HydrophobicContact CD1-CD1 4.18Å; L63-L67 HydrophobicContact CD1-CG 4.21Å; L63-L67 HydrophobicContact CG-CD1 4.01Å; L63-L67 HydrophobicContact CG-CG 4.43Å; L63-L67 WeakPolarHBondContact O-CG 3.16Å; L63-L67 PolarHBondContact O-N 3.42Å; E64-L67 PolarHBondContact O-N 3.33Å; E64-L67 VanDerWaalsContact O-N 3.13Å; L67-L69 VanDerWaalsContact C-N 3.26Å; L67-L69 PolarHBondContact O-N 3.18Å; L67-A70 WeakPolarHBondContact O-CB 3.22Å; L67-A70 PolarHBondContact O-N 3.48Å; L67-T71 PolarHBondContact O-N 3.23Å; L67-T71 PolarHBondContact O-OG1 3.05Å; L67-V77 HydrophobicContact CD2-CB 4.4Å; L67-V77 HydrophobicContact CD2-CG1 3.92Å; L67-V77 HydrophobicContact CD2-CG2 4.07Å; L67-F132 HydrophobicContact CB-CD1 3.68Å; L67-F132 HydrophobicContact CB-CD2 4.37Å; L67-F132 HydrophobicContact CB-CE1 3.76Å; L67-F132 HydrophobicContact CB-CE2 4.44Å; L67-F132 HydrophobicContact CB-CG 3.99Å; L67-F132 HydrophobicContact CB-CZ 4.13Å; L67-F132 HydrophobicContact CD1-CB 4.06Å; L67-F132 HydrophobicContact CD1-CD1 4.31Å; L67-F132 HydrophobicContact CD1-CD2 3.63Å; L67-F132 HydrophobicContact CD1-CE2 4.09Å; L67-F132 HydrophobicContact CD1-CG 3.74Å; L67-F132 HydrophobicContact CG-CG 4.48Å; L67-I140 HydrophobicContact CD1-CD1 4.04Å; L67-I140 HydrophobicContact CD2-CD1 4.2Å; L67-I140 HydrophobicContact CD2-CG1 4.22Å
68E98.4Very high98.1Very high90 Ų9043.6 Ų43.642%0.42124%0.237SC..Hα-helixtrans-58.3-40.8173.9-72.7171.1179.100111.3E64 T71 S72 R131 F132E64-E68 VanDerWaalsContact O-CG 3.29Å; E64-E68 WeakPolarHBondContact O-CG 3.21Å; E64-E68 PolarHBondContact O-N 3.21Å; E68-T71 WeakPolarHBondContact O-CB 3.48Å; E68-T71 PolarHBondContact O-N 3.5Å; E68-S72 PolarHBondContact O-N 2.89Å; E68-R131 IonicContact OE1-CZ 2.87Å; E68-R131 IonicContact OE1-NH1 3.32Å; E68-R131 IonicContact OE1-NH2 3.64Å; E68-R131 PolarHBondContact OE1-NH2 3.37Å; E68-F132 HydrophobicContact CG-CE1 3.7Å; E68-F132 HydrophobicContact CG-CZ 3.92Å
69L98.5Very high98.2Very high28 Ų2837.5 Ų37.515%0.14721%0.205CC..Hα-helixtrans-66.5-42.3176.1177.963.8000112W24 H25 L28 K65 F66 L67 T71 S72 L73W24-L69 HydrophobicContact CB-CD2 3.66Å; H25-L69 HydrophobicContact CB-CD1 3.94Å; H25-L69 HydrophobicContact CB-CD2 3.99Å; H25-L69 VanDerWaalsContact N-CD2 3.35Å; L28-L69 HydrophobicContact CD1-CB 4.28Å; L28-L69 HydrophobicContact CD1-CD2 3.73Å; L28-L69 HydrophobicContact CD1-CG 3.75Å; K65-L69 WeakPolarHBondContact O-CB 3.23Å; K65-L69 PolarHBondContact O-N 3.26Å; F66-L69 PolarHBondContact O-N 2.9Å; L67-L69 VanDerWaalsContact C-N 3.26Å; L67-L69 PolarHBondContact O-N 3.18Å; L69-T71 VanDerWaalsContact C-N 3.31Å; L69-T71 PolarHBondContact O-N 2.89Å; L69-S72 PolarHBondContact O-N 3.42Å; L69-S72 PolarHBondContact O-OG 3.05Å; L69-L73 HydrophobicContact CD1-CD1 4.09Å; L69-L73 HydrophobicContact CD1-CG 4.5Å; L69-L73 HydrophobicContact CG-CD1 4.29Å; L69-L73 PolarHBondContact O-N 2.61Å; L69-L73 VanDerWaalsContact O-N 3.17Å
70A98.7Very high98.3Very high0 Ų036 Ų360%019%0.189CC..Hα-helixtrans-58.9-43.4173.100000111.5L28 I39 F66 L67 S72 L73 D74 L75 V77L28-A70 HydrophobicContact CD1-CB 4.33Å; I39-A70 HydrophobicContact CD1-CB 3.98Å; F66-A70 PolarHBondContact O-N 2.92Å; L67-A70 WeakPolarHBondContact O-CB 3.22Å; L67-A70 PolarHBondContact O-N 3.48Å; A70-S72 PolarHBondContact O-N 2.73Å; A70-L73 PolarHBondContact O-N 2.83Å; A70-D74 PolarHBondContact O-N 2.96Å; A70-L75 HydrophobicContact CB-CB 4.42Å; A70-L75 PolarHBondContact O-N 2.91Å; A70-V77 HydrophobicContact CB-CG2 3.83Å
71T98.1Very high98.4Very high65 Ų6533 Ų3340%0.39917%0.173SC..Hα-helixtrans-58.2-47.1172.8-57.70000111.9L67 E68 L69 L73 D74 P139L67-T71 PolarHBondContact O-N 3.23Å; L67-T71 PolarHBondContact O-OG1 3.05Å; E68-T71 WeakPolarHBondContact O-CB 3.48Å; E68-T71 PolarHBondContact O-N 3.5Å; L69-T71 VanDerWaalsContact C-N 3.31Å; L69-T71 PolarHBondContact O-N 2.89Å; T71-L73 PolarHBondContact O-N 3.34Å; T71-L73 VanDerWaalsContact O-N 3.17Å; T71-D74 PolarHBondContact O-N 3.35Å; T71-P139 WeakPolarHBondContact OG1-CD 3.31Å; T71-P139 VanDerWaalsContact OG1-CG 3.27Å; T71-P139 WeakPolarHBondContact OG1-CG 3.16Å
72S98.3Very high98.3Very high85 Ų8531.5 Ų31.559%0.59417%0.168SC*.Hα-helixtrans-63-23.4-178.477.40000113.9E68 L69 A70E68-S72 PolarHBondContact O-N 2.89Å; L69-S72 PolarHBondContact O-N 3.42Å; L69-S72 PolarHBondContact O-OG 3.05Å; A70-S72 PolarHBondContact O-N 2.73Å
73L98Very high98.3Very high34 Ų3429.3 Ų29.318%0.17816%0.156CC..THydrogen-bonded Turntrans-98.88.6178.7-66.7170.9000112.8L28 K32 L69 A70 T71 L75L28-L73 HydrophobicContact CB-CD1 3.44Å; L28-L73 VanDerWaalsContact CB-CD1 3.44Å; K32-L73 WeakPolarHBondContact CD-O 3.27Å; K32-L73 WeakPolarHBondContact CE-O 3.4Å; K32-L73 WeakPolarHBondContact CG-O 3.41Å; L69-L73 HydrophobicContact CD1-CD1 4.09Å; L69-L73 HydrophobicContact CD1-CG 4.5Å; L69-L73 HydrophobicContact CG-CD1 4.29Å; L69-L73 PolarHBondContact O-N 2.61Å; L69-L73 VanDerWaalsContact O-N 3.17Å; A70-L73 PolarHBondContact O-N 2.83Å; T71-L73 PolarHBondContact O-N 3.34Å; T71-L73 VanDerWaalsContact O-N 3.17Å; L73-L75 VanDerWaalsContact C-N 3.27Å; L73-L75 HydrophobicContact CB-CD1 4.22Å; L73-L75 HydrophobicContact CB-CG 4.45Å; L73-L75 PolarHBondContact O-N 3.45Å
74D97.3Very high98.3Very high119 Ų11929.3 Ų29.364%0.63616%0.156SC*.THydrogen-bonded Turntrans54.944.2-178.6-179.252.5000111.5K32 A70 T71K32-D74 PolarHBondContact NZ-O 2.75Å; K32-D74 IonicContact NZ-OD2 3.98Å; K32-D74 PolarHBondContact NZ-OD2 3Å; A70-D74 PolarHBondContact O-N 2.96Å; T71-D74 PolarHBondContact O-N 3.35Å
75L98.6Very high98.3Very high3 Ų326.2 Ų26.22%0.01614%0.141CC..  trans-105.9126.4173-73.2166.8000109.4L28 K32 I39 A70 L73 P139L28-L75 HydrophobicContact CB-CD1 4.16Å; L28-L75 HydrophobicContact CD2-CD1 4.24Å; K32-L75 HydrophobicContact CB-CD1 4.12Å; K32-L75 HydrophobicContact CB-CD2 4.06Å; K32-L75 HydrophobicContact CB-CG 4.13Å; K32-L75 HydrophobicContact CD-CD2 3.87Å; K32-L75 HydrophobicContact CD-CG 4.18Å; I39-L75 HydrophobicContact CG2-CB 4.44Å; I39-L75 HydrophobicContact CG2-CD1 3.93Å; I39-L75 HydrophobicContact CG2-CD2 4.27Å; I39-L75 HydrophobicContact CG2-CG 4.45Å; A70-L75 HydrophobicContact CB-CB 4.42Å; A70-L75 PolarHBondContact O-N 2.91Å; L73-L75 VanDerWaalsContact C-N 3.27Å; L73-L75 HydrophobicContact CB-CD1 4.22Å; L73-L75 HydrophobicContact CB-CG 4.45Å; L73-L75 PolarHBondContact O-N 3.45Å; L75-P139 WeakPolarHBondContact O-CB 3.23Å
76L98.7Very high98.2Very high20 Ų2021.8 Ų21.811%0.10512%0.123CC..EExtended strand (participates in β ladder)trans-70.3158.3167.2-61.2173.6000109.9K2 F7 D37 A38 I39 Y134 P139 I141K2-L76 HydrophobicContact CD-CD1 4.27Å; F7-L76 HydrophobicContact CE1-CD1 3.76Å; F7-L76 HydrophobicContact CZ-CD1 3.52Å; D37-L76 PolarHBondContact O-N 3.16Å; D37-L76 VanDerWaalsContact O-N 3.11Å; A38-L76 CarbonylContact C-O 3.39Å; A38-L76 WeakPolarHBondContact CA-O 3.44Å; A38-L76 HydrophobicContact CB-CB 3.8Å; A38-L76 WeakPolarHBondContact CB-O 3.35Å; I39-L76 PolarHBondContact N-O 3.06Å; L76-Y134 HydrophobicContact CD2-CD2 3.92Å; L76-Y134 HydrophobicContact CD2-CE2 3.81Å; L76-P139 CarbonylContact C-O 3.41Å; L76-P139 WeakPolarHBondContact CA-O 3.27Å; L76-I141 HydrophobicContact CB-CD1 4.27Å; L76-I141 HydrophobicContact CB-CG1 4.42Å; L76-I141 HydrophobicContact CB-CG2 4.32Å; L76-I141 HydrophobicContact CD1-CD1 4.22Å; L76-I141 HydrophobicContact CD1-CG2 4.22Å; L76-I141 HydrophobicContact CD2-CG2 3.81Å; L76-I141 HydrophobicContact CG-CG2 4.34Å
77V98.9Very high98.1Very high0 Ų021.8 Ų21.80%012%0.123CC..EExtended strand (participates in β ladder)trans-125.3131.1-178.6175.50000110.5I39 I41 L67 A70 A79 P139 I140 I141I39-V77 HydrophobicContact CD1-CG2 4.06Å; I39-V77 HydrophobicContact CG1-CG2 3.85Å; I39-V77 CarbonylContact O-C 3.52Å; I39-V77 WeakPolarHBondContact O-CA 3.33Å; I41-V77 HydrophobicContact CD1-CG1 4.14Å; I41-V77 HydrophobicContact CG1-CG1 4.15Å; L67-V77 HydrophobicContact CD2-CB 4.4Å; L67-V77 HydrophobicContact CD2-CG1 3.92Å; L67-V77 HydrophobicContact CD2-CG2 4.07Å; A70-V77 HydrophobicContact CB-CG2 3.83Å; V77-A79 HydrophobicContact CG1-CB 4.27Å; V77-P139 HydrophobicContact CB-CB 4.34Å; V77-P139 HydrophobicContact CB-CG 4.45Å; V77-P139 HydrophobicContact CG2-CB 3.89Å; V77-P139 HydrophobicContact CG2-CG 3.96Å; V77-P139 PolarHBondContact N-O 2.96Å; V77-I140 HydrophobicContact CB-CG1 4.03Å; V77-I140 HydrophobicContact CG1-CG1 4.03Å; V77-I140 CarbonylContact O-C 3.24Å; V77-I140 WeakPolarHBondContact O-CA 3.43Å; V77-I141 WeakPolarHBondContact O-CG1 3.49Å; V77-I141 PolarHBondContact O-N 3.45Å
78I98.9Very high98Very high0 Ų023 Ų230%013%0.129CC..EExtended strand (participates in β ladder)trans-104.8106.6165.2-59170.2000106.3Y9 I39 Q40 I41 I141 M142 F178Y9-I78 HydrophobicContact CD2-CD1 3.98Å; Y9-I78 HydrophobicContact CE1-CD1 4.31Å; Y9-I78 HydrophobicContact CE2-CD1 3.45Å; Y9-I78 VanDerWaalsContact CE2-CD1 3.45Å; I39-I78 PolarHBondContact O-N 3.42Å; Q40-I78 VanDerWaalsContact CA-O 3.29Å; Q40-I78 WeakPolarHBondContact CA-O 3.14Å; Q40-I78 HydrophobicContact CB-CB 4.16Å; Q40-I78 HydrophobicContact CG-CB 4.02Å; Q40-I78 HydrophobicContact CG-CG2 3.95Å; Q40-I78 WeakPolarHBondContact CG-O 3.1Å; I41-I78 PolarHBondContact N-O 3.15Å; I78-I141 HydrophobicContact CG1-CD1 4.19Å; I78-I141 HydrophobicContact CG1-CG1 4.18Å; I78-M142 HydrophobicContact CG1-CB 4.43Å; I78-M142 HydrophobicContact CG2-CB 4.15Å; I78-F178 HydrophobicContact CG2-CE1 3.57Å; I78-F178 HydrophobicContact CG2-CZ 3.46Å; I78-F178 VanDerWaalsContact CG2-CZ 3.46Å
79A98.8Very high97.9Very high1 Ų118.8 Ų18.81%0.00811%0.109CC..EExtended strand (participates in β ladder)trans-96.2117.6-173.800000110.9I41 V77 V81 M129 I140 M142 V143 Q144I41-A79 HydrophobicContact CG1-CB 4.49Å; V77-A79 HydrophobicContact CG1-CB 4.27Å; A79-V81 HydrophobicContact CB-CG1 4.05Å; A79-M129 HydrophobicContact CB-CE 3.49Å; A79-M129 VanDerWaalsContact CB-CE 3.49Å; A79-I140 HydrophobicContact CB-CD1 4.5Å; A79-I140 HydrophobicContact CB-CG2 4.15Å; A79-M142 PolarHBondContact N-O 2.96Å; A79-V143 CarbonylContact O-C 3.47Å; A79-V143 WeakPolarHBondContact O-CA 3.21Å; A79-Q144 PolarHBondContact O-N 3.21Å
80R98.7Very high97.9Very high3 Ų317.6 Ų17.61%0.01110%0.103CC..EExtended strand (participates in β ladder)trans-98.197.6175-58.3-174.5156.5-177.2-16.4109.4Q40 I41 Y42 I43 Q144 S180 S229 E230Q40-R80 HydrophobicContact CG-CG 3.96Å; I41-R80 WeakPolarHBondContact O-CA 3.29Å; I41-R80 WeakPolarHBondContact O-CB 3.37Å; I41-R80 PolarHBondContact O-N 2.84Å; Y42-R80 CarbonylContact C-O 3.6Å; Y42-R80 WeakPolarHBondContact CA-O 3.37Å; Y42-R80 HydrophobicContact CD1-CB 3.24Å; Y42-R80 HydrophobicContact CD1-CG 4.14Å; Y42-R80 HydrophobicContact CE1-CB 3.47Å; Y42-R80 VanDerWaalsContact CE1-CB 3.47Å; Y42-R80 HydrophobicContact CE1-CG 4.02Å; Y42-R80 HydrophobicContact CG-CB 4.19Å; Y42-R80 PolarHBondContact OH-NH1 3.29Å; I43-R80 PolarHBondContact N-O 2.87Å; R80-Q144 HydrophobicContact CB-CB 3.94Å; R80-Q144 HydrophobicContact CG-CB 3.68Å; R80-Q144 HydrophobicContact CG-CG 4.41Å; R80-Q144 VanDerWaalsContact NH2-OE1 3.09Å; R80-S180 PolarHBondContact NH2-OG 2.8Å; R80-S229 VanDerWaalsContact NH2-CB 3.34Å; R80-S229 PolarHBondContact NH2-O 3.4Å; R80-E230 IonicContact CZ-OE1 2.97Å; R80-E230 IonicContact NH1-OE1 2.84Å; R80-E230 PolarHBondContact NH1-OE1 2.85Å; R80-E230 IonicContact NH2-OE1 3.64Å; R80-E230 PolarHBondContact NH2-OE1 2.92Å
81V98.2Very high97.9Very high0 Ų017.6 Ų17.60%010%0.103CC..EExtended strand (participates in β ladder)trans-94.6-8-161.6-53.30000114I43 A79 F122 L125 L126 M129 V143 Q144 L145I43-V81 HydrophobicContact CD1-CB 4.42Å; I43-V81 HydrophobicContact CD1-CG1 3.87Å; A79-V81 HydrophobicContact CB-CG1 4.05Å; V81-F122 HydrophobicContact CG2-CZ 4.38Å; V81-L125 HydrophobicContact CB-CD2 3.98Å; V81-L126 HydrophobicContact CB-CD2 4.4Å; V81-L126 HydrophobicContact CG2-CD2 4.03Å; V81-M129 HydrophobicContact CG1-CE 3.51Å; V81-M129 HydrophobicContact CG1-SD 3.62Å; V81-V143 HydrophobicContact CB-CG1 4.46Å; V81-V143 HydrophobicContact CG1-CG1 3.87Å; V81-V143 HydrophobicContact CG2-CG1 3.68Å; V81-Q144 WeakPolarHBondContact CG2-O 3.34Å; V81-Q144 PolarHBondContact N-O 2.99Å; V81-L145 HydrophobicContact CG2-CD2 3.53Å
82G97.1Very high97.8Very high2 Ų214.5 Ų14.52%0.0218%0.084CC..EExtended strand (participates in β ladder)trans94-144.5175.300000114.2Y84 L145 E146G82-Y84 WeakPolarHBondContact CA-O 3.27Å; G82-L145 WeakPolarHBondContact O-CA 3.49Å; G82-E146 PolarHBondContact O-N 2.57Å
83P98Very high97.8Very high0 Ų010.5 Ų10.50%06%0.055CC..SBendcis-71.7-23.216.529-36.5000114.6W45 L94 Y114 V118 F122 Y159 L163W45-P83 HydrophobicContact CE3-CB 3.9Å; W45-P83 HydrophobicContact CZ3-CB 4.12Å; P83-L94 HydrophobicContact CB-CD2 4.36Å; P83-L94 WeakPolarHBondContact O-CD2 3.42Å; P83-Y114 WeakPolarHBondContact CG-OH 3.24Å; P83-V118 HydrophobicContact CB-CG1 4.2Å; P83-V118 HydrophobicContact CB-CG2 4.12Å; P83-V118 HydrophobicContact CG-CG1 3.98Å; P83-V118 HydrophobicContact CG-CG2 3.97Å; P83-F122 HydrophobicContact CB-CE1 4.27Å; P83-F122 HydrophobicContact CB-CZ 4.36Å; P83-Y159 WeakPolarHBondContact CG-OH 3.42Å; P83-L163 HydrophobicContact CG-CD2 4.35Å
84Y98.5Very high97.8Very high3 Ų38.9 Ų8.91%0.0125%0.047CC..  trans-99.7140170.6168.1-87000111.3G82 C86 G92 L94 N147 N445 M450G82-Y84 WeakPolarHBondContact CA-O 3.27Å; Y84-C86 HydrophobicContact CE1-CB 3.63Å; Y84-C86 HydrophobicContact CE2-CB 4.44Å; Y84-C86 WeakPolarHBondContact OH-CB 3.38Å; Y84-G92 WeakPolarHBondContact CD2-O 3.33Å; Y84-L94 HydrophobicContact CD2-CD1 4.29Å; Y84-L94 HydrophobicContact CD2-CG 4.33Å; Y84-N147 HydrophobicContact CD1-CB 3.89Å; Y84-N147 HydrophobicContact CE1-CB 4.03Å; Y84-N147 WeakPolarHBondContact CE1-O 3.46Å; Y84-N445 WeakPolarHBondContact CE2-O 3.47Å; Y84-N445 PolarHBondContact OH-O 3.24Å; Y84-M450 HydrophobicContact CD2-CE 3.9Å; Y84-M450 HydrophobicContact CD2-SD 4.34Å; Y84-M450 HydrophobicContact CE2-CE 3.59Å; Y84-M450 HydrophobicContact CE2-SD 3.6Å; Y84-M450 VanDerWaalsContact CE2-SD 3.6Å
85I98.1Very high97.9Very high0 Ų03.2 Ų3.20%02%0.017CC..  trans-122.5-13.4-177.862.2159.9000114.2F17 Y42 P44 A87 G92F17-I85 HydrophobicContact CZ-CD1 4.27Å; Y42-I85 HydrophobicContact CD1-CB 3.38Å; Y42-I85 HydrophobicContact CD1-CG2 3.48Å; Y42-I85 VanDerWaalsContact CD1-CG2 3.48Å; Y42-I85 HydrophobicContact CD2-CB 4.46Å; Y42-I85 HydrophobicContact CE1-CB 3.82Å; Y42-I85 HydrophobicContact CE1-CG2 4.18Å; Y42-I85 WeakPolarHBondContact CE1-O 3.26Å; Y42-I85 HydrophobicContact CG-CB 3.76Å; Y42-I85 HydrophobicContact CG-CD1 4.2Å; Y42-I85 HydrophobicContact CG-CG2 4.09Å; P44-I85 HydrophobicContact CB-CD1 3.69Å; P44-I85 HydrophobicContact CG-CD1 4.32Å; I85-A87 VanDerWaalsContact C-N 3.34Å; I85-A87 HydrophobicContact CD1-CB 3.98Å; I85-A87 HydrophobicContact CG1-CB 4.37Å; I85-A87 PolarHBondContact O-N 2.89Å; I85-G92 VanDerWaalsContact CG1-O 3.27Å; I85-G92 WeakPolarHBondContact CG1-O 3.5Å; I85-G92 PolarHBondContact N-O 2.86Å
86C96.2Very high97.8Very high4 Ų43.5 Ų3.53%0.0272%0.018CC..  trans57.1-92-166-165.80000111.3Y84 E88 W89 G92 N445Y84-C86 HydrophobicContact CE1-CB 3.63Å; Y84-C86 HydrophobicContact CE2-CB 4.44Å; Y84-C86 WeakPolarHBondContact OH-CB 3.38Å; C86-E88 PolarHBondContact O-N 3.39Å; C86-E88 PolarHBondContact SG-OE1 2.73Å; C86-W89 WeakPolarHBondContact O-CB 3.45Å; C86-W89 PolarHBondContact O-N 3.37Å; C86-G92 PolarHBondContact N-O 2.98Å; C86-G92 WeakPolarHBondContact O-CA 3.42Å; C86-N445 PolarHBondContact SG-OD1 3.35Å
87A96Very high97.8Very high0 Ų02.7 Ų2.70%01%0.014CC..THydrogen-bonded Turntrans51.921.3-178.900000113.9F17 R18 Y42 I85 W89 Y294F17-A87 HydrophobicContact CZ-CB 4.33Å; R18-A87 PolarHBondContact NH2-O 2.83Å; Y42-A87 HydrophobicContact CD2-CB 3.73Å; Y42-A87 HydrophobicContact CE2-CB 4.02Å; Y42-A87 HydrophobicContact CG-CB 4.49Å; I85-A87 VanDerWaalsContact C-N 3.34Å; I85-A87 HydrophobicContact CD1-CB 3.98Å; I85-A87 HydrophobicContact CG1-CB 4.37Å; I85-A87 PolarHBondContact O-N 2.89Å; A87-W89 HydrophobicContact CB-CB 4.23Å; A87-W89 PolarHBondContact O-N 2.91Å; A87-Y294 VanDerWaalsContact C-OH 3.3Å; A87-Y294 PolarHBondContact O-OH 2.86Å; A87-Y294 VanDerWaalsContact O-OH 3.07Å
88E96.1Very high97.7Very high27 Ų272.7 Ų2.713%0.1261%0.014CC..THydrogen-bonded Turntrans39.841.1-168.3-61.575.9-97.800111.5R18 C86 L236 G283 Y294 N445R18-E88 PolarHBondContact NH2-O 2.99Å; C86-E88 PolarHBondContact O-N 3.39Å; C86-E88 PolarHBondContact SG-OE1 2.73Å; E88-L236 HydrophobicContact CB-CD1 4.12Å; E88-L236 HydrophobicContact CG-CD1 3.85Å; E88-L236 HydrophobicContact CG-CD2 3.78Å; E88-L236 HydrophobicContact CG-CG 4.32Å; E88-G283 WeakPolarHBondContact O-CA 3.4Å; E88-G283 PolarHBondContact O-N 2.97Å; E88-Y294 HydrophobicContact CB-CE2 3.76Å; E88-Y294 PolarHBondContact OE2-OH 3.44Å; E88-N445 WeakPolarHBondContact CA-OD1 3.47Å
89W97.5Very high97.6Very high1 Ų12.7 Ų2.70%0.0041%0.014CC..BIsolated β-bridgetrans-102.9155.6-178.5-173-106.7000109.1F17 R18 N46 F47 C86 A87 F91 G92 W281 N445F17-W89 AromaticContact CD2-CD2 3.93Å; F17-W89 HydrophobicContact CD2-CD2 3.93Å; F17-W89 AromaticContact CD2-CE2 3.85Å; F17-W89 AromaticContact CD2-CE3 3.85Å; F17-W89 HydrophobicContact CD2-CE3 3.85Å; F17-W89 AromaticContact CD2-CH2 3.52Å; F17-W89 HydrophobicContact CD2-CH2 3.52Å; F17-W89 AromaticContact CD2-CZ2 3.65Å; F17-W89 HydrophobicContact CD2-CZ2 3.65Å; F17-W89 AromaticContact CD2-CZ3 3.65Å; F17-W89 HydrophobicContact CD2-CZ3 3.65Å; F17-W89 AromaticContact CE2-CD2 3.66Å; F17-W89 HydrophobicContact CE2-CD2 3.66Å; F17-W89 AromaticContact CE2-CE3 3.61Å; F17-W89 HydrophobicContact CE2-CE3 3.61Å; F17-W89 HydrophobicContact CE2-CG 4.17Å; F17-W89 HydrophobicContact CE2-CH2 4.17Å; F17-W89 HydrophobicContact CE2-CZ2 4.27Å; F17-W89 AromaticContact CE2-CZ3 3.87Å; F17-W89 HydrophobicContact CE2-CZ3 3.87Å; R18-W89 HydrophobicContact CG-CE3 4.33Å; R18-W89 HydrophobicContact CG-CH2 4.44Å; R18-W89 HydrophobicContact CG-CZ3 3.72Å; N46-W89 PolarHBondContact OD1-NE1 3.16Å; F47-W89 HydrophobicContact CD2-CZ2 4.13Å; C86-W89 WeakPolarHBondContact O-CB 3.45Å; C86-W89 PolarHBondContact O-N 3.37Å; A87-W89 HydrophobicContact CB-CB 4.23Å; A87-W89 PolarHBondContact O-N 2.91Å; W89-F91 PolarHBondContact O-N 2.64Å; W89-F91 VanDerWaalsContact O-N 3.11Å; W89-G92 PolarHBondContact O-N 3.08Å; W89-W281 HydrophobicContact CD2-CB 4.18Å; W89-W281 AromaticContact CE2-CE3 3.63Å; W89-W281 HydrophobicContact CE3-CB 3.88Å; W89-W281 VanDerWaalsContact CE3-O 3.25Å; W89-W281 HydrophobicContact CH2-CB 3.18Å; W89-W281 AromaticContact CH2-CD1 3.95Å; W89-W281 HydrophobicContact CH2-CD2 4.01Å; W89-W281 HydrophobicContact CH2-CE3 4.47Å; W89-W281 AromaticContact CH2-CG 3.45Å; W89-W281 HydrophobicContact CH2-CG 3.45Å; W89-W281 VanDerWaalsContact CH2-CG 3.45Å; W89-W281 HydrophobicContact CZ2-CB 3.45Å; W89-W281 VanDerWaalsContact CZ2-CB 3.45Å; W89-W281 AromaticContact CZ2-CD2 3.44Å; W89-W281 HydrophobicContact CZ2-CD2 3.44Å; W89-W281 VanDerWaalsContact CZ2-CD2 3.44Å; W89-W281 AromaticContact CZ2-CE3 3.55Å; W89-W281 HydrophobicContact CZ2-CE3 3.55Å; W89-W281 AromaticContact CZ2-CG 3.43Å; W89-W281 HydrophobicContact CZ2-CG 3.43Å; W89-W281 VanDerWaalsContact CZ2-CG 3.43Å; W89-W281 HydrophobicContact CZ2-CZ3 4.41Å; W89-W281 HydrophobicContact CZ3-CB 3.4Å; W89-W281 HydrophobicContact CZ3-CG 4.19Å; W89-W281 AromaticContact NE1-CE3 3.58Å; W89-N445 WeakPolarHBondContact O-CB 3.43Å
90D97.5Very high97.5Very high3 Ų35.1 Ų5.12%0.0162%0.023CC..G310 helixtrans-47.6124.2-179.2-170.846.4000110.8N46 G92 G93 W281 H443N46-D90 PolarHBondContact ND2-O 2.91Å; D90-G92 PolarHBondContact O-N 2.98Å; D90-G93 PolarHBondContact O-N 3.35Å; D90-W281 HydrophobicContact CB-CE3 4.19Å; D90-W281 PolarHBondContact N-O 3.17Å; D90-H443 WeakPolarHBondContact OD1-CB 3.25Å; D90-H443 IonicContact OD1-CG 3.02Å; D90-H443 PolarHBondContact OD1-N 2.84Å; D90-H443 IonicContact OD1-ND1 3.77Å; D90-H443 PolarHBondContact OD1-ND1 3.42Å; D90-H443 IonicContact OD2-ND1 3.35Å; D90-H443 PolarHBondContact OD2-ND1 2.71Å
91F97.5Very high97.5Very high0 Ų08.1 Ų8.10%04%0.038CC..G310 helixtrans52.127.8-179.3-152.8-144.4000115.7W89 G93 L94 V96 L99 L107 H443 I444 M450W89-F91 PolarHBondContact O-N 2.64Å; W89-F91 VanDerWaalsContact O-N 3.11Å; F91-G93 PolarHBondContact O-N 2.9Å; F91-L94 HydrophobicContact CD1-CB 3.69Å; F91-L94 VanDerWaalsContact CD1-O 3.31Å; F91-L94 WeakPolarHBondContact CD1-O 3.25Å; F91-L94 HydrophobicContact CE1-CB 4.07Å; F91-L94 HydrophobicContact CG-CB 4.34Å; F91-L94 WeakPolarHBondContact O-CB 3.35Å; F91-L94 PolarHBondContact O-N 3.22Å; F91-V96 HydrophobicContact CB-CG2 4.2Å; F91-V96 HydrophobicContact CD1-CG2 4.28Å; F91-V96 HydrophobicContact CG-CG2 4.5Å; F91-L99 HydrophobicContact CE1-CD1 4.12Å; F91-L99 HydrophobicContact CE1-CD2 4.5Å; F91-L99 HydrophobicContact CE1-CG 3.96Å; F91-L99 HydrophobicContact CE2-CD1 4.07Å; F91-L99 HydrophobicContact CZ-CD1 3.65Å; F91-L99 HydrophobicContact CZ-CD2 3.82Å; F91-L99 HydrophobicContact CZ-CG 3.65Å; F91-L107 HydrophobicContact CE1-CD1 4.11Å; F91-L107 HydrophobicContact CE2-CD1 4.01Å; F91-L107 HydrophobicContact CZ-CD1 3.36Å; F91-H443 HydrophobicContact CB-CB 3.67Å; F91-H443 HydrophobicContact CD2-CB 3.74Å; F91-H443 HydrophobicContact CG-CB 4Å; F91-I444 WeakPolarHBondContact CD2-O 3.26Å; F91-M450 HydrophobicContact CD2-CE 4.14Å; F91-M450 HydrophobicContact CE2-CB 4.49Å; F91-M450 HydrophobicContact CE2-CE 4.31Å
92G97Very high97.4Very high0 Ų09.9 Ų9.90%05%0.048CC..G310 helixtrans6423.5-179.300000113.4Y84 I85 C86 W89 D90 L94Y84-G92 WeakPolarHBondContact CD2-O 3.33Å; I85-G92 VanDerWaalsContact CG1-O 3.27Å; I85-G92 WeakPolarHBondContact CG1-O 3.5Å; I85-G92 PolarHBondContact N-O 2.86Å; C86-G92 PolarHBondContact N-O 2.98Å; C86-G92 WeakPolarHBondContact O-CA 3.42Å; W89-G92 PolarHBondContact O-N 3.08Å; D90-G92 PolarHBondContact O-N 2.98Å; G92-L94 VanDerWaalsContact C-N 3.3Å; G92-L94 PolarHBondContact O-N 3.35Å
93G98.3Very high97.3Very high0 Ų011.9 Ų11.90%06%0.061CC..G310 helixtrans81-0.5-173.900000115.1W45 N46 D90 F91W45-G93 CarbonylContact C-O 3.29Å; W45-G93 WeakPolarHBondContact CA-O 3.48Å; W45-G93 VanDerWaalsContact CB-O 3.32Å; W45-G93 WeakPolarHBondContact CB-O 3.33Å; W45-G93 PolarHBondContact N-O 2.93Å; W45-G93 VanDerWaalsContact N-O 3.09Å; N46-G93 PolarHBondContact N-O 3.43Å; D90-G93 PolarHBondContact O-N 3.35Å; F91-G93 PolarHBondContact O-N 2.9Å
94L98.5Very high97.2Very high0 Ų016.4 Ų16.40%08%0.084CC..  trans-75.7144.5173.3-63.4176.6000110.7W45 N46 P83 Y84 F91 G92 V96 L98 L107 R108 Y114 M450W45-L94 HydrophobicContact CE3-CD2 3.84Å; W45-L94 HydrophobicContact CZ3-CD2 4.13Å; N46-L94 WeakPolarHBondContact CB-O 3.37Å; N46-L94 PolarHBondContact ND2-O 2.9Å; P83-L94 HydrophobicContact CB-CD2 4.36Å; P83-L94 WeakPolarHBondContact O-CD2 3.42Å; Y84-L94 HydrophobicContact CD2-CD1 4.29Å; Y84-L94 HydrophobicContact CD2-CG 4.33Å; F91-L94 HydrophobicContact CD1-CB 3.69Å; F91-L94 VanDerWaalsContact CD1-O 3.31Å; F91-L94 WeakPolarHBondContact CD1-O 3.25Å; F91-L94 HydrophobicContact CE1-CB 4.07Å; F91-L94 HydrophobicContact CG-CB 4.34Å; F91-L94 WeakPolarHBondContact O-CB 3.35Å; F91-L94 PolarHBondContact O-N 3.22Å; G92-L94 VanDerWaalsContact C-N 3.3Å; G92-L94 PolarHBondContact O-N 3.35Å; L94-V96 PolarHBondContact O-N 3.3Å; L94-L98 HydrophobicContact CB-CD1 4.47Å; L94-L107 HydrophobicContact CD1-CB 4.34Å; L94-L107 HydrophobicContact CD1-CD1 4.42Å; L94-L107 HydrophobicContact CD1-CD2 4.39Å; L94-R108 HydrophobicContact CD1-CG 4.41Å; L94-Y114 HydrophobicContact CD2-CE2 4.44Å; L94-M450 HydrophobicContact CD1-CE 4.11Å
95P98.2Very high97.1Very high1 Ų116.2 Ų16.21%0.0068%0.084CC..  trans-71.1125.8177.8-16.227.9000112.8W45 N46 W97 L98W45-P95 HydrophobicContact CB-CG 4.3Å; W45-P95 HydrophobicContact CD2-CG 3.42Å; W45-P95 VanDerWaalsContact CD2-CG 3.42Å; W45-P95 VanDerWaalsContact CE2-CG 3.42Å; W45-P95 HydrophobicContact CE3-CG 4.06Å; W45-P95 HydrophobicContact CG-CG 3.52Å; W45-P95 HydrophobicContact CZ2-CG 4.05Å; N46-P95 HydrophobicContact CB-CB 4.37Å; N46-P95 HydrophobicContact CB-CG 4.5Å; P95-W97 HydrophobicContact CB-CD2 4.02Å; P95-W97 HydrophobicContact CB-CG 4.09Å; P95-W97 HydrophobicContact CB-CZ2 3.76Å; P95-W97 HydrophobicContact CG-CZ2 3.82Å; P95-W97 PolarHBondContact O-N 3.46Å; P95-W97 VanDerWaalsContact O-N 3.16Å; P95-L98 VanDerWaalsContact O-CB 3.26Å; P95-L98 WeakPolarHBondContact O-CB 3.35Å; P95-L98 VanDerWaalsContact O-CG 3.24Å; P95-L98 WeakPolarHBondContact O-CG 3.31Å; P95-L98 PolarHBondContact O-N 3.03Å
96V97.2Very high97Very high8 Ų822.3 Ų22.35%0.04811%0.11CC..THydrogen-bonded Turntrans-61.3-26.9-179.9-179.90000112.3F91 L94 L98 L99 E365 Y370 H443F91-V96 HydrophobicContact CB-CG2 4.2Å; F91-V96 HydrophobicContact CD1-CG2 4.28Å; F91-V96 HydrophobicContact CG-CG2 4.5Å; L94-V96 PolarHBondContact O-N 3.3Å; V96-L98 PolarHBondContact O-N 2.9Å; V96-L99 WeakPolarHBondContact O-CB 3.43Å; V96-L99 PolarHBondContact O-N 3.36Å; V96-E365 HydrophobicContact CG1-CG 3.96Å; V96-Y370 HydrophobicContact CB-CD1 4.03Å; V96-Y370 HydrophobicContact CB-CG 4.18Å; V96-Y370 HydrophobicContact CG1-CD1 3.52Å; V96-Y370 HydrophobicContact CG1-CE1 4.29Å; V96-Y370 HydrophobicContact CG1-CG 4.05Å; V96-H443 VanDerWaalsContact CG1-CE1 3.41Å; V96-H443 WeakPolarHBondContact CG1-CE1 3.37Å; V96-H443 VanDerWaalsContact CG1-NE2 3.27Å; V96-H443 WeakPolarHBondContact CG1-NE2 3.33Å; V96-H443 WeakPolarHBondContact CG2-CE1 3.49Å
97W97.9Very high97Very high3 Ų322.2 Ų22.21%0.01111%0.109CC..Hα-helixtrans-61.6-15175.560.6-106.3000113.2W45 Q49 K52 P95 L99 R100 I101 F117 Y370W45-W97 HydrophobicContact CZ2-CH2 4.13Å; W45-W97 HydrophobicContact CZ2-CZ2 4.15Å; Q49-W97 VanDerWaalsContact CD-CZ2 3.49Å; Q49-W97 HydrophobicContact CG-CZ2 4.28Å; Q49-W97 PolarHBondContact O-NE1 2.95Å; K52-W97 HydrophobicContact CB-CD2 4.05Å; K52-W97 HydrophobicContact CB-CE3 3.92Å; K52-W97 HydrophobicContact CB-CZ3 4.15Å; K52-W97 HydrophobicContact CG-CZ3 4.3Å; P95-W97 HydrophobicContact CB-CD2 4.02Å; P95-W97 HydrophobicContact CB-CG 4.09Å; P95-W97 HydrophobicContact CB-CZ2 3.76Å; P95-W97 HydrophobicContact CG-CZ2 3.82Å; P95-W97 PolarHBondContact O-N 3.46Å; P95-W97 VanDerWaalsContact O-N 3.16Å; W97-L99 VanDerWaalsContact C-N 3.32Å; W97-R100 WeakPolarHBondContact O-CB 3.39Å; W97-R100 PolarHBondContact O-N 3.38Å; W97-I101 HydrophobicContact CE3-CG1 4.24Å; W97-I101 WeakPolarHBondContact O-CG1 3.29Å; W97-I101 PolarHBondContact O-N 3.21Å; W97-I101 VanDerWaalsContact O-N 3.15Å; W97-F117 HydrophobicContact CH2-CB 4.21Å; W97-F117 AromaticContact CH2-CD1 3.89Å; W97-F117 HydrophobicContact CH2-CD1 3.89Å; W97-F117 HydrophobicContact CH2-CG 4.11Å; W97-F117 AromaticContact CZ3-CD1 3.81Å; W97-F117 HydrophobicContact CZ3-CD1 3.81Å; W97-F117 HydrophobicContact CZ3-CE1 4.09Å; W97-F117 HydrophobicContact CZ3-CG 4.06Å; W97-Y370 HydrophobicContact CB-CE1 4.33Å; W97-Y370 HydrophobicContact CB-CE2 4.26Å; W97-Y370 WeakPolarHBondContact CB-OH 3.49Å
98L98.2Very high97.1Very high0 Ų022.3 Ų22.30%011%0.11CC..Hα-helixtrans-59.3-43.3168.3-67.7171.8000111.3W45 L94 P95 V96 R100 I101 N102 M105 L107 Y114 F117W45-L98 HydrophobicContact CH2-CD1 4.23Å; W45-L98 HydrophobicContact CH2-CD2 4.43Å; W45-L98 HydrophobicContact CZ3-CD1 4.15Å; L94-L98 HydrophobicContact CB-CD1 4.47Å; P95-L98 VanDerWaalsContact O-CB 3.26Å; P95-L98 WeakPolarHBondContact O-CB 3.35Å; P95-L98 VanDerWaalsContact O-CG 3.24Å; P95-L98 WeakPolarHBondContact O-CG 3.31Å; P95-L98 PolarHBondContact O-N 3.03Å; V96-L98 PolarHBondContact O-N 2.9Å; L98-R100 VanDerWaalsContact C-N 3.26Å; L98-R100 PolarHBondContact O-N 2.96Å; L98-I101 WeakPolarHBondContact O-CB 3.28Å; L98-I101 PolarHBondContact O-N 3.39Å; L98-N102 PolarHBondContact O-N 3.36Å; L98-M105 HydrophobicContact CB-CE 4.45Å; L98-M105 HydrophobicContact CB-SD 4.07Å; L98-M105 HydrophobicContact CD2-CE 4.19Å; L98-M105 HydrophobicContact CD2-SD 3.85Å; L98-M105 HydrophobicContact CG-SD 4.4Å; L98-L107 HydrophobicContact CD1-CD2 4.11Å; L98-Y114 HydrophobicContact CD1-CE2 4.28Å; L98-F117 HydrophobicContact CD2-CB 3.84Å; L98-F117 HydrophobicContact CD2-CD2 3.6Å; L98-F117 HydrophobicContact CD2-CE2 4.38Å; L98-F117 HydrophobicContact CD2-CG 3.8Å
99L96.9Very high97.1Very high1 Ų121.3 Ų21.31%0.00511%0.106CC..Hα-helixtrans-65.3-29.5176-64.6178.5000112.3F91 V96 W97 N102 P103 E365 D453 V454F91-L99 HydrophobicContact CE1-CD1 4.12Å; F91-L99 HydrophobicContact CE1-CD2 4.5Å; F91-L99 HydrophobicContact CE1-CG 3.96Å; F91-L99 HydrophobicContact CE2-CD1 4.07Å; F91-L99 HydrophobicContact CZ-CD1 3.65Å; F91-L99 HydrophobicContact CZ-CD2 3.82Å; F91-L99 HydrophobicContact CZ-CG 3.65Å; V96-L99 WeakPolarHBondContact O-CB 3.43Å; V96-L99 PolarHBondContact O-N 3.36Å; W97-L99 VanDerWaalsContact C-N 3.32Å; L99-N102 CarbonylContact O-C 3.59Å; L99-P103 WeakPolarHBondContact O-CA 3.45Å; L99-P103 WeakPolarHBondContact O-CD 3.46Å; L99-P103 VanDerWaalsContact O-CG 3.27Å; L99-P103 WeakPolarHBondContact O-CG 3.37Å; L99-E365 HydrophobicContact CB-CG 4.17Å; L99-D453 WeakPolarHBondContact CD1-O 3.5Å; L99-V454 HydrophobicContact CB-CG1 4.03Å; L99-V454 HydrophobicContact CD1-CG1 4.31Å
100R96.9Very high97.1Very high51 Ų5123 Ų2319%0.19212%0.117CC..Hα-helixtrans-67.3-38.7171.5-172.1-174.165.5-164.7-4111.9E51 W97 L98 E365 R368 Y370E51-R100 IonicContact OE1-CZ 3.35Å; E51-R100 IonicContact OE1-NH1 3.32Å; E51-R100 PolarHBondContact OE1-NH1 3.45Å; E51-R100 IonicContact OE1-NH2 2.59Å; E51-R100 PolarHBondContact OE1-NH2 3.4Å; E51-R100 IonicContact OE2-CZ 3.78Å; E51-R100 IonicContact OE2-NH1 3.82Å; E51-R100 PolarHBondContact OE2-NH1 3.45Å; E51-R100 IonicContact OE2-NH2 3.83Å; W97-R100 WeakPolarHBondContact O-CB 3.39Å; W97-R100 PolarHBondContact O-N 3.38Å; L98-R100 VanDerWaalsContact C-N 3.26Å; L98-R100 PolarHBondContact O-N 2.96Å; R100-E365 HydrophobicContact CB-CB 4Å; R100-E365 WeakPolarHBondContact CD-O 3.27Å; R100-E365 WeakPolarHBondContact CG-O 3.43Å; R100-R368 VanDerWaalsContact NH1-CG 3.32Å; R100-R368 VanDerWaalsContact NH1-NE 3.2Å; R100-Y370 WeakPolarHBondContact CD-OH 3.33Å; R100-Y370 PolarHBondContact NE-OH 2.94Å; R100-Y370 PolarHBondContact NH1-OH 2.92Å
101I96.9Very high97.1Very high66 Ų6624.5 Ų24.534%0.33813%0.126SC..Hα-helixtrans-69.1-50.2179.2-64.3-61.2000109.9K52 W97 L98 M105 F117K52-I101 HydrophobicContact CD-CD1 4.27Å; W97-I101 HydrophobicContact CE3-CG1 4.24Å; W97-I101 WeakPolarHBondContact O-CG1 3.29Å; W97-I101 PolarHBondContact O-N 3.21Å; W97-I101 VanDerWaalsContact O-N 3.15Å; L98-I101 WeakPolarHBondContact O-CB 3.28Å; L98-I101 PolarHBondContact O-N 3.39Å; I101-M105 HydrophobicContact CB-CE 4.43Å; I101-M105 HydrophobicContact CG2-CE 4.29Å; I101-F117 HydrophobicContact CG1-CZ 4.37Å; I101-F117 HydrophobicContact CG2-CE2 4.06Å; I101-F117 HydrophobicContact CG2-CZ 4.02Å
102N97Very high97.2Very high38 Ų3829.4 Ų29.420%0.20316%0.157CC..  trans-148106.6176.3180-1.8000108.7L98 L99 L104 M105 E113L98-N102 PolarHBondContact O-N 3.36Å; L99-N102 CarbonylContact O-C 3.59Å; N102-L104 PolarHBondContact O-N 2.72Å; N102-L104 VanDerWaalsContact O-N 3.14Å; N102-L104 WeakPolarHBondContact OD1-CA 3.48Å; N102-L104 PolarHBondContact OD1-N 3.25Å; N102-M105 HydrophobicContact CB-CB 4.15Å; N102-M105 HydrophobicContact CB-CE 4.08Å; N102-M105 VanDerWaalsContact O-CB 3.28Å; N102-M105 WeakPolarHBondContact O-CB 3.35Å; N102-M105 PolarHBondContact O-N 3.42Å; N102-M105 PolarHBondContact OD1-N 3.49Å; N102-E113 PolarHBondContact ND2-OE2 3.33Å
103P95.8Very high97.2Very high44 Ų4433.7 Ų33.729%0.28618%0.177SC..THydrogen-bonded Turntrans-57.9-25175.9-2835.5000113.7L99 I363 S452 V454L99-P103 WeakPolarHBondContact O-CA 3.45Å; L99-P103 WeakPolarHBondContact O-CD 3.46Å; L99-P103 VanDerWaalsContact O-CG 3.27Å; L99-P103 WeakPolarHBondContact O-CG 3.37Å; P103-I363 HydrophobicContact CG-CD1 4.14Å; P103-S452 WeakPolarHBondContact O-CA 3.42Å; P103-S452 WeakPolarHBondContact O-CB 3.4Å; P103-V454 HydrophobicContact CB-CG1 3.9Å; P103-V454 HydrophobicContact CG-CG1 4.41Å
104L95.9Very high97.2Very high94 Ų9433.7 Ų33.749%0.49218%0.177SC..THydrogen-bonded Turntrans-102.718.6-178.8-55.7-176.2000112.1N102 K106 Y451N102-L104 PolarHBondContact O-N 2.72Å; N102-L104 VanDerWaalsContact O-N 3.14Å; N102-L104 WeakPolarHBondContact OD1-CA 3.48Å; N102-L104 PolarHBondContact OD1-N 3.25Å; L104-K106 PolarHBondContact O-N 3.06Å; L104-Y451 HydrophobicContact CB-CE2 4.43Å; L104-Y451 WeakPolarHBondContact CB-OH 3.3Å; L104-Y451 HydrophobicContact CD2-CE1 4.13Å; L104-Y451 WeakPolarHBondContact O-CE2 3.38Å
105M95.8Very high97.2Very high0 Ų034.3 Ų34.30%018%0.18CC..  trans-56.4131.6177-171.7172.2-65.500109.8L98 I101 N102 L107 Y114 F117L98-M105 HydrophobicContact CB-CE 4.45Å; L98-M105 HydrophobicContact CB-SD 4.07Å; L98-M105 HydrophobicContact CD2-CE 4.19Å; L98-M105 HydrophobicContact CD2-SD 3.85Å; L98-M105 HydrophobicContact CG-SD 4.4Å; I101-M105 HydrophobicContact CB-CE 4.43Å; I101-M105 HydrophobicContact CG2-CE 4.29Å; N102-M105 HydrophobicContact CB-CB 4.15Å; N102-M105 HydrophobicContact CB-CE 4.08Å; N102-M105 VanDerWaalsContact O-CB 3.28Å; N102-M105 WeakPolarHBondContact O-CB 3.35Å; N102-M105 PolarHBondContact O-N 3.42Å; N102-M105 PolarHBondContact OD1-N 3.49Å; M105-L107 HydrophobicContact CB-CD2 4.3Å; M105-L107 HydrophobicContact CG-CD2 4.13Å; M105-L107 PolarHBondContact O-N 3.29Å; M105-L107 HydrophobicContact SD-CD2 4.12Å; M105-Y114 HydrophobicContact CG-CD2 4.49Å; M105-Y114 HydrophobicContact SD-CD2 3.93Å; M105-Y114 HydrophobicContact SD-CG 4.49Å; M105-F117 HydrophobicContact CE-CD2 3.97Å; M105-F117 HydrophobicContact CE-CE2 3.79Å; M105-F117 HydrophobicContact SD-CD2 4.41Å
106K96Very high97.2Very high128 Ų12840.4 Ų40.456%0.55721%0.207SC*.  trans-80.778.8177.2-66.2177.5-178175.20108.9L104 S109 D111L104-K106 PolarHBondContact O-N 3.06Å; K106-S109 WeakPolarHBondContact CB-OG 3.29Å; K106-S109 PolarHBondContact O-OG 3.24Å; K106-D111 HydrophobicContact CB-CB 3.81Å
107L96.3Very high97.2Very high1 Ų140.8 Ų40.81%0.00521%0.208CC..  trans-57.4150.1179-55.9168000110.7F91 L94 L98 M105 S109 Y114 Y152F91-L107 HydrophobicContact CE1-CD1 4.11Å; F91-L107 HydrophobicContact CE2-CD1 4.01Å; F91-L107 HydrophobicContact CZ-CD1 3.36Å; L94-L107 HydrophobicContact CD1-CB 4.34Å; L94-L107 HydrophobicContact CD1-CD1 4.42Å; L94-L107 HydrophobicContact CD1-CD2 4.39Å; L98-L107 HydrophobicContact CD1-CD2 4.11Å; M105-L107 HydrophobicContact CB-CD2 4.3Å; M105-L107 HydrophobicContact CG-CD2 4.13Å; M105-L107 PolarHBondContact O-N 3.29Å; M105-L107 HydrophobicContact SD-CD2 4.12Å; L107-S109 VanDerWaalsContact C-N 3.33Å; L107-S109 PolarHBondContact O-N 2.84Å; L107-Y114 HydrophobicContact CD2-CD2 3.94Å; L107-Y114 HydrophobicContact CD2-CE2 4.01Å; L107-Y152 PolarHBondContact O-OH 2.65Å
108R96.9Very high97.3Very high3 Ų340.7 Ų40.71%0.01121%0.207CC..SBendtrans55.847.3176.5-50.5161.253.671.1-12.9111.1L94 Y114 E146 N147 Y149 Y152 Y159L94-R108 HydrophobicContact CD1-CG 4.41Å; R108-Y114 VanDerWaalsContact N-CE1 3.26Å; R108-E146 IonicContact CZ-OE1 3.44Å; R108-E146 IonicContact CZ-OE2 2.74Å; R108-E146 VanDerWaalsContact CZ-OE2 3.32Å; R108-E146 IonicContact NH1-OE1 3.92Å; R108-E146 PolarHBondContact NH1-OE1 3Å; R108-E146 IonicContact NH1-OE2 3.84Å; R108-E146 PolarHBondContact NH1-OE2 2.78Å; R108-E146 IonicContact NH2-OE2 3.14Å; R108-E146 PolarHBondContact NH2-OE2 3.25Å; R108-N147 PolarHBondContact NH2-O 2.82Å; R108-Y149 HydrophobicContact CB-CE2 4.07Å; R108-Y149 WeakPolarHBondContact O-CE2 3.21Å; R108-Y149 PolarHBondContact O-OH 3.34Å; R108-Y149 VanDerWaalsContact O-OH 3.13Å; R108-Y152 HydrophobicContact CB-CD1 3.97Å; R108-Y152 HydrophobicContact CB-CE1 3.58Å; R108-Y152 HydrophobicContact CG-CE1 4.41Å; R108-Y152 VanDerWaalsContact NE-CD2 3.32Å; R108-Y152 VanDerWaalsContact NE-CG 3.33Å; R108-Y159 HydrophobicContact CB-CE1 4.36Å
109S97.4Very high97.3Very high6 Ų643 Ų434%0.04222%0.222CC..SBendtrans-149.7173.3-179.679.80000111.5K106 L107 D111 Y114 Y159K106-S109 WeakPolarHBondContact CB-OG 3.29Å; K106-S109 PolarHBondContact O-OG 3.24Å; L107-S109 VanDerWaalsContact C-N 3.33Å; L107-S109 PolarHBondContact O-N 2.84Å; S109-D111 PolarHBondContact O-N 3.1Å; S109-D111 VanDerWaalsContact OG-CB 3.28Å; S109-D111 WeakPolarHBondContact OG-CB 3.4Å; S109-D111 PolarHBondContact OG-N 3.46Å; S109-Y114 WeakPolarHBondContact O-CD1 3.33Å; S109-Y159 VanDerWaalsContact O-CD2 3.27Å; S109-Y159 WeakPolarHBondContact O-CD2 3.42Å
110S98Very high97.4Very high36 Ų3646 Ų4625%0.25224%0.24SC..SBendtrans-77.412.1174.859.10000113.5P112 D156S110-P112 WeakPolarHBondContact O-CD 3.29Å; S110-D156 VanDerWaalsContact CB-OD2 3.24Å; S110-D156 WeakPolarHBondContact CB-OD2 3.06Å; S110-D156 PolarHBondContact N-OD2 3.28Å; S110-D156 PolarHBondContact OG-OD1 2.94Å; S110-D156 PolarHBondContact OG-OD2 3.41Å
111D97.6Very high97.5Very high35 Ų3543.5 Ų43.519%0.18723%0.231CC..  trans-54.8121.5175179.344.5000111.1K106 S109 E113 Y114 M115K106-D111 HydrophobicContact CB-CB 3.81Å; S109-D111 PolarHBondContact O-N 3.1Å; S109-D111 VanDerWaalsContact OG-CB 3.28Å; S109-D111 WeakPolarHBondContact OG-CB 3.4Å; S109-D111 PolarHBondContact OG-N 3.46Å; D111-E113 PolarHBondContact O-N 3.22Å; D111-E113 VanDerWaalsContact O-N 3.14Å; D111-Y114 PolarHBondContact O-N 3.36Å; D111-M115 PolarHBondContact O-N 3.36Å
112P98.1Very high97.5Very high102 Ų10240.4 Ų40.466%0.66221%0.214SC*.Hα-helixtrans-59.1-30.8-173.3-28.635.8000114.3S110 K116S110-P112 WeakPolarHBondContact O-CD 3.29Å; P112-K116 VanDerWaalsContact O-CB 3.27Å; P112-K116 WeakPolarHBondContact O-CB 3.44Å; P112-K116 PolarHBondContact O-N 3.06Å
113E96.9Very high97.6Very high91 Ų9142.3 Ų42.343%0.42523%0.225SC..Hα-helixtrans-66.5-46.1175.6-68.8-15891.400111.6N102 D111 F117N102-E113 PolarHBondContact ND2-OE2 3.33Å; D111-E113 PolarHBondContact O-N 3.22Å; D111-E113 VanDerWaalsContact O-N 3.14Å; E113-F117 WeakPolarHBondContact O-CD2 3.49Å; E113-F117 WeakPolarHBondContact O-CE2 3.49Å
114Y98.1Very high97.7Very high0 Ų042.4 Ų42.40%023%0.225CC..Hα-helixtrans-65-50.2175.4177.7-112000111.5W45 P83 L94 L98 M105 L107 R108 S109 D111 K116 F117 V118 Y159W45-Y114 HydrophobicContact CZ3-CE2 4.36Å; P83-Y114 WeakPolarHBondContact CG-OH 3.24Å; L94-Y114 HydrophobicContact CD2-CE2 4.44Å; L98-Y114 HydrophobicContact CD1-CE2 4.28Å; M105-Y114 HydrophobicContact CG-CD2 4.49Å; M105-Y114 HydrophobicContact SD-CD2 3.93Å; M105-Y114 HydrophobicContact SD-CG 4.49Å; L107-Y114 HydrophobicContact CD2-CD2 3.94Å; L107-Y114 HydrophobicContact CD2-CE2 4.01Å; R108-Y114 VanDerWaalsContact N-CE1 3.26Å; S109-Y114 WeakPolarHBondContact O-CD1 3.33Å; D111-Y114 PolarHBondContact O-N 3.36Å; Y114-K116 VanDerWaalsContact C-N 3.26Å; Y114-K116 PolarHBondContact O-N 3.29Å; Y114-F117 PolarHBondContact O-N 2.86Å; Y114-V118 HydrophobicContact CD1-CG2 3.92Å; Y114-V118 HydrophobicContact CD2-CG2 4.28Å; Y114-V118 HydrophobicContact CE1-CG2 3.48Å; Y114-V118 VanDerWaalsContact CE1-CG2 3.48Å; Y114-V118 HydrophobicContact CE2-CG2 3.86Å; Y114-V118 HydrophobicContact CG-CG2 4.32Å; Y114-V118 VanDerWaalsContact CZ-CG2 3.43Å; Y114-V118 PolarHBondContact O-N 3.18Å; Y114-Y159 HydrophobicContact CD1-CE2 4.39Å; Y114-Y159 AromaticContact CE1-CE2 3.74Å; Y114-Y159 HydrophobicContact CE1-CE2 3.74Å
115M98.6Very high97.8Very high12 Ų1238 Ų386%0.05920%0.201CC..Hα-helixtrans-63.6-29.4-176.9-80.3-55.3-61.600113.5D111 F117 V118 T119 Y159 E162 L163D111-M115 PolarHBondContact O-N 3.36Å; M115-F117 VanDerWaalsContact C-N 3.3Å; M115-F117 PolarHBondContact O-N 3.45Å; M115-V118 HydrophobicContact CE-CG1 4.4Å; M115-V118 PolarHBondContact O-N 2.77Å; M115-V118 HydrophobicContact SD-CB 4.2Å; M115-V118 HydrophobicContact SD-CG1 4.34Å; M115-V118 HydrophobicContact SD-CG2 4.39Å; M115-T119 VanDerWaalsContact O-CB 3.26Å; M115-T119 WeakPolarHBondContact O-CB 3.41Å; M115-T119 PolarHBondContact O-N 2.8Å; M115-T119 PolarHBondContact O-OG1 2.93Å; M115-Y159 HydrophobicContact SD-CD2 3.59Å; M115-Y159 VanDerWaalsContact SD-CD2 3.59Å; M115-Y159 HydrophobicContact SD-CE2 3.65Å; M115-E162 HydrophobicContact CE-CB 3.89Å; M115-E162 WeakPolarHBondContact CE-OE2 3.37Å; M115-L163 HydrophobicContact CE-CD2 4.4Å
116K98.6Very high98Very high130 Ų13038 Ų3857%0.56520%0.201SC*.Hα-helixtrans-56.3-44.8169.6175.7-179.1179.1174.30112P112 Y114 T120P112-K116 VanDerWaalsContact O-CB 3.27Å; P112-K116 WeakPolarHBondContact O-CB 3.44Å; P112-K116 PolarHBondContact O-N 3.06Å; Y114-K116 VanDerWaalsContact C-N 3.26Å; Y114-K116 PolarHBondContact O-N 3.29Å; K116-T120 PolarHBondContact O-N 2.93Å; K116-T120 VanDerWaalsContact O-N 3.11Å; K116-T120 PolarHBondContact O-OG1 2.74Å
117F98.6Very high98Very high16 Ų1634.5 Ų34.57%0.0719%0.192CC..Hα-helixtrans-75.7-39.4-179.3-63.3-61.4000112.1W45 K52 W97 L98 I101 M105 E113 Y114 M115 T119 T120 W121W45-F117 HydrophobicContact CH2-CB 3.78Å; W45-F117 HydrophobicContact CZ2-CB 4.11Å; W45-F117 WeakPolarHBondContact CZ2-O 3.45Å; K52-F117 HydrophobicContact CD-CE1 4.11Å; W97-F117 HydrophobicContact CH2-CB 4.21Å; W97-F117 AromaticContact CH2-CD1 3.89Å; W97-F117 HydrophobicContact CH2-CD1 3.89Å; W97-F117 HydrophobicContact CH2-CG 4.11Å; W97-F117 AromaticContact CZ3-CD1 3.81Å; W97-F117 HydrophobicContact CZ3-CD1 3.81Å; W97-F117 HydrophobicContact CZ3-CE1 4.09Å; W97-F117 HydrophobicContact CZ3-CG 4.06Å; L98-F117 HydrophobicContact CD2-CB 3.84Å; L98-F117 HydrophobicContact CD2-CD2 3.6Å; L98-F117 HydrophobicContact CD2-CE2 4.38Å; L98-F117 HydrophobicContact CD2-CG 3.8Å; I101-F117 HydrophobicContact CG1-CZ 4.37Å; I101-F117 HydrophobicContact CG2-CE2 4.06Å; I101-F117 HydrophobicContact CG2-CZ 4.02Å; M105-F117 HydrophobicContact CE-CD2 3.97Å; M105-F117 HydrophobicContact CE-CE2 3.79Å; M105-F117 HydrophobicContact SD-CD2 4.41Å; E113-F117 WeakPolarHBondContact O-CD2 3.49Å; E113-F117 WeakPolarHBondContact O-CE2 3.49Å; Y114-F117 PolarHBondContact O-N 2.86Å; M115-F117 VanDerWaalsContact C-N 3.3Å; M115-F117 PolarHBondContact O-N 3.45Å; F117-T119 VanDerWaalsContact C-N 3.33Å; F117-T119 PolarHBondContact O-N 2.72Å; F117-T120 PolarHBondContact O-N 2.9Å; F117-W121 PolarHBondContact O-N 3.06Å
118V98.8Very high98Very high0 Ų035.8 Ų35.80%020%0.201CC..Hα-helixtrans-58-47.3172.9174.30000110.8W45 P83 Y114 M115 T120 W121 F122 L163W45-V118 HydrophobicContact CH2-CG2 4.21Å; W45-V118 HydrophobicContact CZ3-CG2 3.97Å; P83-V118 HydrophobicContact CB-CG1 4.2Å; P83-V118 HydrophobicContact CB-CG2 4.12Å; P83-V118 HydrophobicContact CG-CG1 3.98Å; P83-V118 HydrophobicContact CG-CG2 3.97Å; Y114-V118 HydrophobicContact CD1-CG2 3.92Å; Y114-V118 HydrophobicContact CD2-CG2 4.28Å; Y114-V118 HydrophobicContact CE1-CG2 3.48Å; Y114-V118 VanDerWaalsContact CE1-CG2 3.48Å; Y114-V118 HydrophobicContact CE2-CG2 3.86Å; Y114-V118 HydrophobicContact CG-CG2 4.32Å; Y114-V118 VanDerWaalsContact CZ-CG2 3.43Å; Y114-V118 PolarHBondContact O-N 3.18Å; M115-V118 HydrophobicContact CE-CG1 4.4Å; M115-V118 PolarHBondContact O-N 2.77Å; M115-V118 HydrophobicContact SD-CB 4.2Å; M115-V118 HydrophobicContact SD-CG1 4.34Å; M115-V118 HydrophobicContact SD-CG2 4.39Å; V118-T120 VanDerWaalsContact C-N 3.31Å; V118-T120 PolarHBondContact O-N 3.47Å; V118-W121 PolarHBondContact O-N 2.87Å; V118-F122 HydrophobicContact CG1-CD2 4.4Å; V118-F122 HydrophobicContact CG1-CE2 4.42Å; V118-F122 PolarHBondContact O-N 3.08Å; V118-L163 HydrophobicContact CG1-CD2 3.68Å
119T98.7Very high98Very high49 Ų4935.7 Ų35.730%0.30120%0.201SC..Hα-helixtrans-59.3-44.1177.3-58.20000111.4M115 F117 W121 F122 N123 L166M115-T119 VanDerWaalsContact O-CB 3.26Å; M115-T119 WeakPolarHBondContact O-CB 3.41Å; M115-T119 PolarHBondContact O-N 2.8Å; M115-T119 PolarHBondContact O-OG1 2.93Å; F117-T119 VanDerWaalsContact C-N 3.33Å; F117-T119 PolarHBondContact O-N 2.72Å; T119-W121 VanDerWaalsContact C-N 3.33Å; T119-W121 PolarHBondContact O-N 2.64Å; T119-F122 PolarHBondContact O-N 2.96Å; T119-N123 WeakPolarHBondContact O-CB 3.48Å; T119-N123 PolarHBondContact O-N 3.37Å; T119-N123 PolarHBondContact O-ND2 3.02Å; T119-N123 PolarHBondContact O-OD1 3.22Å; T119-L166 HydrophobicContact CG2-CD1 4.16Å
120T98.4Very high98Very high63 Ų6340.5 Ų40.539%0.38722%0.221SC..Hα-helixtrans-62.1-41.9177.9-56.30000111.5Y55 K116 F117 V118Y55-T120 WeakPolarHBondContact OH-CG2 3.44Å; K116-T120 PolarHBondContact O-N 2.93Å; K116-T120 VanDerWaalsContact O-N 3.11Å; K116-T120 PolarHBondContact O-OG1 2.74Å; F117-T120 PolarHBondContact O-N 2.9Å; V118-T120 VanDerWaalsContact C-N 3.31Å; V118-T120 PolarHBondContact O-N 3.47Å
121W98.5Very high97.9Very high0 Ų044.8 Ų44.80%023%0.232CC..Hα-helixtrans-65.7-49.1177168.6-130000112.6I43 W45 H48 Y55 F57 F117 V118 T119 N123 V124 L125I43-W121 HydrophobicContact CG2-CZ2 4.31Å; W45-W121 HydrophobicContact CB-CZ2 4.36Å; W45-W121 AromaticContact CD1-CD1 3.71Å; W45-W121 AromaticContact CD1-CD2 3.28Å; W45-W121 AromaticContact CD1-CE2 3.51Å; W45-W121 AromaticContact CD1-CE3 3.74Å; W45-W121 AromaticContact CD1-CG 3.44Å; W45-W121 VanDerWaalsContact CD1-CG 3.44Å; W45-W121 AromaticContact CD1-NE1 3.77Å; W45-W121 HydrophobicContact CD2-CB 4.12Å; W45-W121 AromaticContact CD2-CD1 3.58Å; W45-W121 HydrophobicContact CD2-CD2 4.4Å; W45-W121 AromaticContact CD2-CG 3.78Å; W45-W121 HydrophobicContact CD2-CG 3.78Å; W45-W121 VanDerWaalsContact CE2-CB 3.46Å; W45-W121 AromaticContact CE2-CD1 3.86Å; W45-W121 AromaticContact CE2-CG 3.57Å; W45-W121 AromaticContact CG-CD1 3.54Å; W45-W121 AromaticContact CG-CD2 3.88Å; W45-W121 HydrophobicContact CG-CD2 3.88Å; W45-W121 AromaticContact CG-CE2 3.77Å; W45-W121 AromaticContact CG-CG 3.75Å; W45-W121 HydrophobicContact CG-CG 3.75Å; W45-W121 HydrophobicContact CG-CZ2 4.48Å; W45-W121 AromaticContact CG-NE1 3.57Å; W45-W121 HydrophobicContact CH2-CB 4.41Å; W45-W121 HydrophobicContact CZ2-CB 3.64Å; W45-W121 HydrophobicContact CZ2-CG 4.24Å; W45-W121 AromaticContact NE1-CD1 3.91Å; W45-W121 AromaticContact NE1-CD2 3.55Å; W45-W121 AromaticContact NE1-CE3 3.92Å; W45-W121 AromaticContact NE1-CG 3.34Å; W45-W121 VanDerWaalsContact NE1-CG 3.34Å; H48-W121 HydrophobicContact CB-CH2 3.41Å; H48-W121 VanDerWaalsContact CB-CH2 3.41Å; H48-W121 HydrophobicContact CB-CZ2 4.24Å; H48-W121 HydrophobicContact CB-CZ3 4Å; Y55-W121 HydrophobicContact CD1-CE3 4.11Å; Y55-W121 AromaticContact CD1-CZ3 3.99Å; Y55-W121 HydrophobicContact CD1-CZ3 3.99Å; Y55-W121 AromaticContact CE1-CE3 3.92Å; Y55-W121 HydrophobicContact CE1-CE3 3.92Å; Y55-W121 HydrophobicContact CE1-CZ3 4.28Å; F57-W121 HydrophobicContact CE1-CH2 4.28Å; F57-W121 AromaticContact CZ-CH2 3.88Å; F57-W121 HydrophobicContact CZ-CH2 3.88Å; F57-W121 AromaticContact CZ-CZ3 3.93Å; F57-W121 HydrophobicContact CZ-CZ3 3.93Å; F117-W121 PolarHBondContact O-N 3.06Å; V118-W121 PolarHBondContact O-N 2.87Å; T119-W121 VanDerWaalsContact C-N 3.33Å; T119-W121 PolarHBondContact O-N 2.64Å; W121-N123 VanDerWaalsContact C-N 3.27Å; W121-N123 PolarHBondContact O-N 3.01Å; W121-V124 WeakPolarHBondContact O-CA 3.46Å; W121-V124 WeakPolarHBondContact O-CB 3.12Å; W121-V124 PolarHBondContact O-N 3.16Å; W121-L125 HydrophobicContact CD2-CB 4.19Å; W121-L125 HydrophobicContact CE3-CB 4.36Å; W121-L125 HydrophobicContact CH2-CB 3.94Å; W121-L125 HydrophobicContact CH2-CD1 4.14Å; W121-L125 HydrophobicContact CH2-CD2 4.46Å; W121-L125 HydrophobicContact CH2-CG 4.39Å; W121-L125 HydrophobicContact CZ2-CB 3.79Å; W121-L125 HydrophobicContact CZ2-CD1 4.05Å; W121-L125 HydrophobicContact CZ2-CD2 3.61Å; W121-L125 HydrophobicContact CZ2-CG 4Å; W121-L125 HydrophobicContact CZ3-CB 4.24Å; W121-L125 PolarHBondContact O-N 3.38Å
122F98.7Very high98Very high0 Ų043.7 Ų43.70%023%0.225CC..Hα-helixtrans-67.8-27.4-179.2-80.611.2000112.9V81 P83 V118 T119 V124 L126 P127 L145 L163 L166V81-F122 HydrophobicContact CG2-CZ 4.38Å; P83-F122 HydrophobicContact CB-CE1 4.27Å; P83-F122 HydrophobicContact CB-CZ 4.36Å; V118-F122 HydrophobicContact CG1-CD2 4.4Å; V118-F122 HydrophobicContact CG1-CE2 4.42Å; V118-F122 PolarHBondContact O-N 3.08Å; T119-F122 PolarHBondContact O-N 2.96Å; F122-V124 PolarHBondContact O-N 3.15Å; F122-L126 HydrophobicContact CB-CD1 3.86Å; F122-L126 HydrophobicContact CB-CG 3.99Å; F122-L126 HydrophobicContact CD2-CD1 3.75Å; F122-L126 HydrophobicContact CD2-CG 4.4Å; F122-L126 HydrophobicContact CE2-CD1 4.45Å; F122-L126 HydrophobicContact CG-CD1 3.89Å; F122-L126 HydrophobicContact CG-CG 4.08Å; F122-L126 WeakPolarHBondContact O-CB 3.27Å; F122-L126 WeakPolarHBondContact O-CG 3.4Å; F122-L126 PolarHBondContact O-N 3.1Å; F122-P127 VanDerWaalsContact O-CD 3.26Å; F122-P127 WeakPolarHBondContact O-CD 3.43Å; F122-L145 HydrophobicContact CE2-CD2 4.05Å; F122-L145 HydrophobicContact CZ-CD2 4.27Å; F122-L163 HydrophobicContact CE2-CD2 4.01Å; F122-L166 HydrophobicContact CB-CD2 3.76Å; F122-L166 HydrophobicContact CB-CG 4Å; F122-L166 HydrophobicContact CD2-CD2 3.53Å; F122-L166 HydrophobicContact CD2-CG 3.9Å; F122-L166 HydrophobicContact CG-CD2 4.03Å; F122-L166 HydrophobicContact CG-CG 4.47Å
123N98.3Very high98Very high79 Ų7938.9 Ų38.942%0.42219%0.194SC..Hα-helixtrans-65.3-12.9169.4-72.8-10.5000113.6T119 W121 P127 H170T119-N123 WeakPolarHBondContact O-CB 3.48Å; T119-N123 PolarHBondContact O-N 3.37Å; T119-N123 PolarHBondContact O-ND2 3.02Å; T119-N123 PolarHBondContact O-OD1 3.22Å; W121-N123 VanDerWaalsContact C-N 3.27Å; W121-N123 PolarHBondContact O-N 3.01Å; N123-P127 WeakPolarHBondContact O-CG 3.37Å; N123-H170 PolarHBondContact OD1-CE1 3.07Å; N123-H170 PolarHBondContact OD1-NE2 3.13Å
124V98.2Very high98Very high46 Ų4638 Ų3828%0.27919%0.187SC..Hα-helixtrans-102.5-52.3172.6176.80000110.6Y55 F57 W121 F122Y55-V124 HydrophobicContact CD1-CB 4.49Å; Y55-V124 HydrophobicContact CD1-CG1 4.09Å; Y55-V124 HydrophobicContact CD1-CG2 4.49Å; Y55-V124 HydrophobicContact CD2-CG1 4.41Å; Y55-V124 HydrophobicContact CD2-CG2 4.29Å; Y55-V124 HydrophobicContact CE1-CB 4.26Å; Y55-V124 HydrophobicContact CE1-CG1 4.36Å; Y55-V124 HydrophobicContact CE1-CG2 4Å; Y55-V124 HydrophobicContact CE2-CG2 3.78Å; Y55-V124 HydrophobicContact CG-CG1 4.12Å; F57-V124 HydrophobicContact CE2-CG1 4.13Å; F57-V124 HydrophobicContact CZ-CG1 4.4Å; W121-V124 WeakPolarHBondContact O-CA 3.46Å; W121-V124 WeakPolarHBondContact O-CB 3.12Å; W121-V124 PolarHBondContact O-N 3.16Å; F122-V124 PolarHBondContact O-N 3.15Å
125L98.5Very high97.9Very high0 Ų042 Ų420%021%0.206CC..Hα-helixtrans-66.7-50.7-174.117664.2000113.2I43 L63 V81 W121 S128 M129I43-L125 HydrophobicContact CB-CD2 4.47Å; I43-L125 HydrophobicContact CD1-CD1 4.03Å; I43-L125 HydrophobicContact CD1-CD2 4.36Å; I43-L125 HydrophobicContact CG2-CD1 3.82Å; I43-L125 HydrophobicContact CG2-CD2 4.05Å; L63-L125 HydrophobicContact CD2-CD1 3.84Å; V81-L125 HydrophobicContact CB-CD2 3.98Å; W121-L125 HydrophobicContact CD2-CB 4.19Å; W121-L125 HydrophobicContact CE3-CB 4.36Å; W121-L125 HydrophobicContact CH2-CB 3.94Å; W121-L125 HydrophobicContact CH2-CD1 4.14Å; W121-L125 HydrophobicContact CH2-CD2 4.46Å; W121-L125 HydrophobicContact CH2-CG 4.39Å; W121-L125 HydrophobicContact CZ2-CB 3.79Å; W121-L125 HydrophobicContact CZ2-CD1 4.05Å; W121-L125 HydrophobicContact CZ2-CD2 3.61Å; W121-L125 HydrophobicContact CZ2-CG 4Å; W121-L125 HydrophobicContact CZ3-CB 4.24Å; W121-L125 PolarHBondContact O-N 3.38Å; L125-S128 PolarHBondContact O-N 2.8Å; L125-S128 PolarHBondContact O-OG 2.94Å; L125-M129 HydrophobicContact CD1-CG 4.42Å; L125-M129 HydrophobicContact CD1-SD 4.09Å; L125-M129 HydrophobicContact CG-SD 4.05Å; L125-M129 PolarHBondContact O-N 3.4Å
126L98.5Very high97.8Very high0 Ų045.4 Ų45.40%022%0.224CC..Hα-helixtrans-69.6-37.9-168.8-56.5-174.3000112.8V81 F122 S128 M129 K130 A167 H170 L171V81-L126 HydrophobicContact CB-CD2 4.4Å; V81-L126 HydrophobicContact CG2-CD2 4.03Å; F122-L126 HydrophobicContact CB-CD1 3.86Å; F122-L126 HydrophobicContact CB-CG 3.99Å; F122-L126 HydrophobicContact CD2-CD1 3.75Å; F122-L126 HydrophobicContact CD2-CG 4.4Å; F122-L126 HydrophobicContact CE2-CD1 4.45Å; F122-L126 HydrophobicContact CG-CD1 3.89Å; F122-L126 HydrophobicContact CG-CG 4.08Å; F122-L126 WeakPolarHBondContact O-CB 3.27Å; F122-L126 WeakPolarHBondContact O-CG 3.4Å; F122-L126 PolarHBondContact O-N 3.1Å; L126-S128 VanDerWaalsContact C-N 3.34Å; L126-S128 PolarHBondContact O-N 3.27Å; L126-M129 HydrophobicContact CD2-SD 4.35Å; L126-M129 PolarHBondContact O-N 2.93Å; L126-K130 PolarHBondContact O-N 3.43Å; L126-A167 HydrophobicContact CD1-CB 4.13Å; L126-H170 HydrophobicContact CB-CB 3.55Å; L126-H170 HydrophobicContact CD1-CB 4.3Å; L126-L171 HydrophobicContact CB-CD2 4.02Å; L126-L171 HydrophobicContact CB-CG 4.36Å; L126-L171 HydrophobicContact CD2-CD1 4.45Å; L126-L171 WeakPolarHBondContact O-CD2 3.2Å
127P97.6Very high97.6Very high55 Ų5542.5 Ų42.536%0.35723%0.231SC..Hα-helixtrans-58-39.2171.2-29.938.2000114.5F122 N123 M129 K130F122-P127 VanDerWaalsContact O-CD 3.26Å; F122-P127 WeakPolarHBondContact O-CD 3.43Å; N123-P127 WeakPolarHBondContact O-CG 3.37Å; P127-M129 PolarHBondContact O-N 2.83Å; P127-K130 VanDerWaalsContact O-CB 3.29Å; P127-K130 WeakPolarHBondContact O-CB 3.43Å; P127-K130 PolarHBondContact O-N 3.38Å; P127-K130 VanDerWaalsContact O-N 3.16Å
128S96.3Very high97.6Very high29 Ų2942.2 Ų42.220%0.20323%0.232CC..Hα-helixtrans-67.3-28.118070.40000112.3L125 L126 K130L125-S128 PolarHBondContact O-N 2.8Å; L125-S128 PolarHBondContact O-OG 2.94Å; L126-S128 VanDerWaalsContact C-N 3.34Å; L126-S128 PolarHBondContact O-N 3.27Å; S128-K130 VanDerWaalsContact C-N 3.33Å; S128-K130 PolarHBondContact O-N 2.92Å
129M96.8Very high97.6Very high1 Ų142.5 Ų42.51%0.00523%0.234CC..Hα-helixtrans-77-16.3175.9-64.1177.66500113.9I43 L63 A79 V81 L125 L126 P127 R131 F132 L133 I140 L171I43-M129 HydrophobicContact CD1-CE 4.08Å; I43-M129 HydrophobicContact CD1-SD 3.72Å; L63-M129 HydrophobicContact CD2-CG 4.43Å; A79-M129 HydrophobicContact CB-CE 3.49Å; A79-M129 VanDerWaalsContact CB-CE 3.49Å; V81-M129 HydrophobicContact CG1-CE 3.51Å; V81-M129 HydrophobicContact CG1-SD 3.62Å; L125-M129 HydrophobicContact CD1-CG 4.42Å; L125-M129 HydrophobicContact CD1-SD 4.09Å; L125-M129 HydrophobicContact CG-SD 4.05Å; L125-M129 PolarHBondContact O-N 3.4Å; L126-M129 HydrophobicContact CD2-SD 4.35Å; L126-M129 PolarHBondContact O-N 2.93Å; P127-M129 PolarHBondContact O-N 2.83Å; M129-R131 VanDerWaalsContact C-N 3.34Å; M129-R131 PolarHBondContact O-N 2.85Å; M129-F132 WeakPolarHBondContact O-CA 3.33Å; M129-F132 WeakPolarHBondContact O-CB 3.38Å; M129-F132 PolarHBondContact O-N 2.88Å; M129-L133 PolarHBondContact O-N 3.37Å; M129-I140 HydrophobicContact CB-CD1 4.32Å; M129-I140 HydrophobicContact CE-CD1 3.61Å; M129-L171 HydrophobicContact CB-CD2 4.5Å
130K96.5Very high97.6Very high107 Ų10740.2 Ų40.247%0.46522%0.22SC..G310 helixtrans-58.2-42.5-169.8-171.3172.1-175.6166.80113.1L126 P127 S128 F132 L133 N136L126-K130 PolarHBondContact O-N 3.43Å; P127-K130 VanDerWaalsContact O-CB 3.29Å; P127-K130 WeakPolarHBondContact O-CB 3.43Å; P127-K130 PolarHBondContact O-N 3.38Å; P127-K130 VanDerWaalsContact O-N 3.16Å; S128-K130 VanDerWaalsContact C-N 3.33Å; S128-K130 PolarHBondContact O-N 2.92Å; K130-F132 PolarHBondContact O-N 2.9Å; K130-L133 HydrophobicContact CG-CD1 4.39Å; K130-L133 WeakPolarHBondContact O-CB 3.21Å; K130-L133 WeakPolarHBondContact O-CG 3.32Å; K130-L133 PolarHBondContact O-N 2.88Å; K130-N136 PolarHBondContact O-ND2 2.75Å
131R97Very high97.6Very high126 Ų12638.4 Ų38.448%0.47521%0.208SC..G310 helixtrans-65.8-20.9177.771.5179.6-179.9145.67.4113.4E64 E68 M129E64-R131 IonicContact OE2-CZ 2.75Å; E64-R131 IonicContact OE2-NE 2.8Å; E64-R131 IonicContact OE2-NH2 3.61Å; E64-R131 PolarHBondContact OE2-NH2 2.82Å; E68-R131 IonicContact OE1-CZ 2.87Å; E68-R131 IonicContact OE1-NH1 3.32Å; E68-R131 IonicContact OE1-NH2 3.64Å; E68-R131 PolarHBondContact OE1-NH2 3.37Å; M129-R131 VanDerWaalsContact C-N 3.34Å; M129-R131 PolarHBondContact O-N 2.85Å
132F98.4Very high97.6Very high11 Ų1138.8 Ų38.85%0.04821%0.21CC..G310 helixtrans-92.5-2.1-179.6-62.9-72.8000113.1E64 L67 E68 M129 K130 G138 P139 I140E64-F132 HydrophobicContact CB-CE2 3.94Å; E64-F132 HydrophobicContact CB-CZ 3.89Å; E64-F132 HydrophobicContact CG-CE2 3.85Å; E64-F132 HydrophobicContact CG-CZ 4.32Å; L67-F132 HydrophobicContact CB-CD1 3.68Å; L67-F132 HydrophobicContact CB-CD2 4.37Å; L67-F132 HydrophobicContact CB-CE1 3.76Å; L67-F132 HydrophobicContact CB-CE2 4.44Å; L67-F132 HydrophobicContact CB-CG 3.99Å; L67-F132 HydrophobicContact CB-CZ 4.13Å; L67-F132 HydrophobicContact CD1-CB 4.06Å; L67-F132 HydrophobicContact CD1-CD1 4.31Å; L67-F132 HydrophobicContact CD1-CD2 3.63Å; L67-F132 HydrophobicContact CD1-CE2 4.09Å; L67-F132 HydrophobicContact CD1-CG 3.74Å; L67-F132 HydrophobicContact CG-CG 4.48Å; E68-F132 HydrophobicContact CG-CE1 3.7Å; E68-F132 HydrophobicContact CG-CZ 3.92Å; M129-F132 WeakPolarHBondContact O-CA 3.33Å; M129-F132 WeakPolarHBondContact O-CB 3.38Å; M129-F132 PolarHBondContact O-N 2.88Å; K130-F132 PolarHBondContact O-N 2.9Å; F132-G138 CarbonylContact O-C 3.54Å; F132-G138 VanDerWaalsContact O-C 3.24Å; F132-G138 VanDerWaalsContact O-CA 3.31Å; F132-G138 WeakPolarHBondContact O-CA 3.14Å; F132-P139 WeakPolarHBondContact O-CD 3.32Å; F132-P139 VanDerWaalsContact O-N 3.12Å; F132-I140 HydrophobicContact CB-CD1 3.6Å; F132-I140 HydrophobicContact CB-CG1 4.01Å; F132-I140 VanDerWaalsContact O-CB 3.27Å; F132-I140 WeakPolarHBondContact O-CB 3.49Å; F132-I140 WeakPolarHBondContact O-CG1 3.4Å; F132-I140 PolarHBondContact O-N 3.08Å
133L98.4Very high97.6Very high1 Ų138.8 Ų38.81%0.00521%0.21CC..BIsolated β-bridgetrans-64.7142.7173.3-61.3178.1000110.8M129 K130 E135 N136 G137 G138 I140 L171 V175M129-L133 PolarHBondContact O-N 3.37Å; K130-L133 HydrophobicContact CG-CD1 4.39Å; K130-L133 WeakPolarHBondContact O-CB 3.21Å; K130-L133 WeakPolarHBondContact O-CG 3.32Å; K130-L133 PolarHBondContact O-N 2.88Å; L133-E135 VanDerWaalsContact C-N 3.27Å; L133-E135 HydrophobicContact CB-CG 4.08Å; L133-E135 PolarHBondContact O-N 3.04Å; L133-N136 CarbonylContact O-C 3.52Å; L133-N136 WeakPolarHBondContact O-CA 3.29Å; L133-N136 WeakPolarHBondContact O-CB 3.34Å; L133-N136 PolarHBondContact O-N 3.3Å; L133-G137 PolarHBondContact O-N 2.63Å; L133-G138 PolarHBondContact O-N 2.73Å; L133-I140 HydrophobicContact CD2-CB 4.3Å; L133-I140 HydrophobicContact CD2-CG2 4.1Å; L133-L171 HydrophobicContact CD1-CB 4.08Å; L133-L171 HydrophobicContact CD1-CD2 4.27Å; L133-L171 WeakPolarHBondContact CD1-O 3.43Å; L133-L171 HydrophobicContact CD2-CD2 4.38Å; L133-V175 HydrophobicContact CD2-CB 4.27Å; L133-V175 HydrophobicContact CD2-CG2 3.97Å
134Y97.4Very high97.6Very high73 Ų7335 Ų3529%0.28619%0.19SC..G310 helixtrans-58.7-37.6-177.6-171.6-95.4000113.1K2 D3 L76 N136 G137 G138 I140 I141K2-Y134 WeakPolarHBondContact CE-OH 3.04Å; K2-Y134 HydrophobicContact CG-CE1 4.43Å; K2-Y134 PolarHBondContact NZ-OH 3.2Å; D3-Y134 VanDerWaalsContact CG-OH 3.23Å; D3-Y134 WeakPolarHBondContact OD1-CE1 3.41Å; D3-Y134 PolarHBondContact OD1-OH 2.9Å; D3-Y134 PolarHBondContact OD2-OH 3.03Å; L76-Y134 HydrophobicContact CD2-CD2 3.92Å; L76-Y134 HydrophobicContact CD2-CE2 3.81Å; Y134-N136 PolarHBondContact O-N 3.25Å; Y134-G137 PolarHBondContact O-N 3.1Å; Y134-G138 VanDerWaalsContact CA-O 3.31Å; Y134-G138 WeakPolarHBondContact CA-O 3.26Å; Y134-I140 VanDerWaalsContact CB-O 3.29Å; Y134-I140 WeakPolarHBondContact CB-O 3.48Å; Y134-I140 PolarHBondContact N-O 2.88Å; Y134-I141 HydrophobicContact CD2-CG2 3.72Å; Y134-I141 HydrophobicContact CE2-CG2 4.47Å; Y134-I141 HydrophobicContact CG-CG2 3.84Å
135E94.8Very high97.6Very high84 Ų8432.9 Ų32.939%0.39318%0.177SC..G310 helixtrans-60.6-25174.167.3178.7132.900113.6L133 N174L133-E135 VanDerWaalsContact C-N 3.27Å; L133-E135 HydrophobicContact CB-CG 4.08Å; L133-E135 PolarHBondContact O-N 3.04Å; E135-N174 HydrophobicContact CB-CB 4.41Å; E135-N174 VanDerWaalsContact OE2-CB 3.31Å; E135-N174 WeakPolarHBondContact OE2-CB 3.42Å; E135-N174 PolarHBondContact OE2-ND2 3.39Å
136N96.5Very high97.5Very high84 Ų8433 Ų3345%0.44918%0.177SC..G310 helixtrans-98.112.8179-62.8-38.8000112.1K130 L133 Y134K130-N136 PolarHBondContact O-ND2 2.75Å; L133-N136 CarbonylContact O-C 3.52Å; L133-N136 WeakPolarHBondContact O-CA 3.29Å; L133-N136 WeakPolarHBondContact O-CB 3.34Å; L133-N136 PolarHBondContact O-N 3.3Å; Y134-N136 PolarHBondContact O-N 3.25Å
137G95.8Very high97.5Very high68 Ų6833.3 Ų33.370%0.70118%0.179SC*.THydrogen-bonded Turntrans82.97.9-178.600000114.8L133 Y134L133-G137 PolarHBondContact O-N 2.63Å; Y134-G137 PolarHBondContact O-N 3.1Å
138G97.8Very high97.5Very high10 Ų1032 Ų3210%0.10317%0.168CC..SBendtrans-88.5-177.4175.800000114.1F132 L133 Y134F132-G138 CarbonylContact O-C 3.54Å; F132-G138 VanDerWaalsContact O-C 3.24Å; F132-G138 VanDerWaalsContact O-CA 3.31Å; F132-G138 WeakPolarHBondContact O-CA 3.14Å; L133-G138 PolarHBondContact O-N 2.73Å; Y134-G138 VanDerWaalsContact CA-O 3.31Å; Y134-G138 WeakPolarHBondContact CA-O 3.26Å
139P98.3Very high97.5Very high6 Ų630.7 Ų30.74%0.03916%0.159CC..SBendtrans-87.9-16.4-175.335.1-35000114.1T71 L75 L76 V77 F132 I141T71-P139 WeakPolarHBondContact OG1-CD 3.31Å; T71-P139 VanDerWaalsContact OG1-CG 3.27Å; T71-P139 WeakPolarHBondContact OG1-CG 3.16Å; L75-P139 WeakPolarHBondContact O-CB 3.23Å; L76-P139 CarbonylContact C-O 3.41Å; L76-P139 WeakPolarHBondContact CA-O 3.27Å; V77-P139 HydrophobicContact CB-CB 4.34Å; V77-P139 HydrophobicContact CB-CG 4.45Å; V77-P139 HydrophobicContact CG2-CB 3.89Å; V77-P139 HydrophobicContact CG2-CG 3.96Å; V77-P139 PolarHBondContact N-O 2.96Å; F132-P139 WeakPolarHBondContact O-CD 3.32Å; F132-P139 VanDerWaalsContact O-N 3.12Å; P139-I141 PolarHBondContact O-N 3.1Å
140I98.8Very high97.5Very high1 Ų131.1 Ų31.11%0.00516%0.163CC..EExtended strand (participates in β ladder)trans-77.9109.8-169.7-57.5174.5000111.3L67 V77 A79 M129 F132 L133 Y134 V143L67-I140 HydrophobicContact CD1-CD1 4.04Å; L67-I140 HydrophobicContact CD2-CD1 4.2Å; L67-I140 HydrophobicContact CD2-CG1 4.22Å; V77-I140 HydrophobicContact CB-CG1 4.03Å; V77-I140 HydrophobicContact CG1-CG1 4.03Å; V77-I140 CarbonylContact O-C 3.24Å; V77-I140 WeakPolarHBondContact O-CA 3.43Å; A79-I140 HydrophobicContact CB-CD1 4.5Å; A79-I140 HydrophobicContact CB-CG2 4.15Å; M129-I140 HydrophobicContact CB-CD1 4.32Å; M129-I140 HydrophobicContact CE-CD1 3.61Å; F132-I140 HydrophobicContact CB-CD1 3.6Å; F132-I140 HydrophobicContact CB-CG1 4.01Å; F132-I140 VanDerWaalsContact O-CB 3.27Å; F132-I140 WeakPolarHBondContact O-CB 3.49Å; F132-I140 WeakPolarHBondContact O-CG1 3.4Å; F132-I140 PolarHBondContact O-N 3.08Å; L133-I140 HydrophobicContact CD2-CB 4.3Å; L133-I140 HydrophobicContact CD2-CG2 4.1Å; Y134-I140 VanDerWaalsContact CB-O 3.29Å; Y134-I140 WeakPolarHBondContact CB-O 3.48Å; Y134-I140 PolarHBondContact N-O 2.88Å; I140-V143 HydrophobicContact CG2-CG2 3.9Å
141I98.1Very high97.4Very high26 Ų2628.1 Ų28.113%0.13316%0.156CC..EExtended strand (participates in β ladder)trans-96.5-25.7-179.155.3164.1000113.6Y9 L76 V77 I78 Y134 P139Y9-I141 HydrophobicContact CD1-CD1 4.33Å; L76-I141 HydrophobicContact CB-CD1 4.27Å; L76-I141 HydrophobicContact CB-CG1 4.42Å; L76-I141 HydrophobicContact CB-CG2 4.32Å; L76-I141 HydrophobicContact CD1-CD1 4.22Å; L76-I141 HydrophobicContact CD1-CG2 4.22Å; L76-I141 HydrophobicContact CD2-CG2 3.81Å; L76-I141 HydrophobicContact CG-CG2 4.34Å; V77-I141 WeakPolarHBondContact O-CG1 3.49Å; V77-I141 PolarHBondContact O-N 3.45Å; I78-I141 HydrophobicContact CG1-CD1 4.19Å; I78-I141 HydrophobicContact CG1-CG1 4.18Å; Y134-I141 HydrophobicContact CD2-CG2 3.72Å; Y134-I141 HydrophobicContact CE2-CG2 4.47Å; Y134-I141 HydrophobicContact CG-CG2 3.84Å; P139-I141 PolarHBondContact O-N 3.1Å
142M98.3Very high97.2Very high7 Ų722.9 Ų22.93%0.03414%0.136CC..EExtended strand (participates in β ladder)trans-148144.1-173.6-64.5-179.258.500110.3Y9 I78 A79 I176 F178 L198Y9-M142 HydrophobicContact CE1-SD 3.79Å; I78-M142 HydrophobicContact CG1-CB 4.43Å; I78-M142 HydrophobicContact CG2-CB 4.15Å; A79-M142 PolarHBondContact N-O 2.96Å; M142-I176 CarbonylContact C-O 3.57Å; M142-I176 WeakPolarHBondContact CA-O 3.35Å; M142-I176 HydrophobicContact CE-CG2 4.05Å; M142-I176 HydrophobicContact CG-CB 4.01Å; M142-I176 HydrophobicContact CG-CD1 4.38Å; M142-I176 HydrophobicContact CG-CG2 4.16Å; M142-F178 HydrophobicContact CB-CD1 3.97Å; M142-F178 HydrophobicContact CB-CE1 3.88Å; M142-F178 HydrophobicContact CE-CB 4.06Å; M142-F178 HydrophobicContact CE-CD1 3.57Å; M142-F178 HydrophobicContact CE-CD2 4.28Å; M142-F178 HydrophobicContact CE-CE1 3.97Å; M142-F178 HydrophobicContact CE-CG 3.73Å; M142-F178 HydrophobicContact CE-CZ 4.47Å; M142-L198 HydrophobicContact CE-CD2 3.65Å
143V98.8Very high96.7Very high0 Ų026.8 Ų26.80%017%0.165CC..EExtended strand (participates in β ladder)trans-125121.2178.1173.60000110.3A79 V81 I140 L145 L171 V175 I176 I177 F178A79-V143 CarbonylContact O-C 3.47Å; A79-V143 WeakPolarHBondContact O-CA 3.21Å; V81-V143 HydrophobicContact CB-CG1 4.46Å; V81-V143 HydrophobicContact CG1-CG1 3.87Å; V81-V143 HydrophobicContact CG2-CG1 3.68Å; I140-V143 HydrophobicContact CG2-CG2 3.9Å; V143-L145 HydrophobicContact CG1-CD2 4.34Å; V143-L171 HydrophobicContact CB-CD1 4.28Å; V143-L171 HydrophobicContact CG1-CD1 4.04Å; V143-L171 HydrophobicContact CG2-CD1 4Å; V143-V175 HydrophobicContact CB-CG2 4.46Å; V143-V175 HydrophobicContact CG2-CG2 3.92Å; V143-I176 PolarHBondContact N-O 2.68Å; V143-I177 VanDerWaalsContact O-CA 3.27Å; V143-I177 WeakPolarHBondContact O-CA 3.34Å; V143-F178 VanDerWaalsContact C-CD1 3.44Å; V143-F178 VanDerWaalsContact O-CD1 3.29Å; V143-F178 WeakPolarHBondContact O-CD1 3.45Å; V143-F178 PolarHBondContact O-N 3.21Å
144Q98.7Very high96.4Very high1 Ų130 Ų301%0.00518%0.184CC..EExtended strand (participates in β ladder)trans-89.9133.5173.3-162.4179.6-70.400110A79 R80 V81 E146 N147 F178A79-Q144 PolarHBondContact O-N 3.21Å; R80-Q144 HydrophobicContact CB-CB 3.94Å; R80-Q144 HydrophobicContact CG-CB 3.68Å; R80-Q144 HydrophobicContact CG-CG 4.41Å; R80-Q144 VanDerWaalsContact NH2-OE1 3.09Å; V81-Q144 WeakPolarHBondContact CG2-O 3.34Å; V81-Q144 PolarHBondContact N-O 2.99Å; Q144-E146 WeakPolarHBondContact CG-O 3.48Å; Q144-E146 PolarHBondContact NE2-O 2.76Å; Q144-N147 PolarHBondContact NE2-OD1 2.9Å; Q144-F178 WeakPolarHBondContact CA-O 3.35Å; Q144-F178 HydrophobicContact CB-CD1 4.03Å; Q144-F178 HydrophobicContact CB-CD2 4.36Å; Q144-F178 HydrophobicContact CB-CE1 3.53Å; Q144-F178 HydrophobicContact CB-CE2 3.91Å; Q144-F178 HydrophobicContact CB-CG 4.43Å; Q144-F178 HydrophobicContact CB-CZ 3.48Å; Q144-F178 VanDerWaalsContact CB-CZ 3.48Å; Q144-F178 HydrophobicContact CG-CD2 4.09Å; Q144-F178 HydrophobicContact CG-CE1 4.3Å; Q144-F178 HydrophobicContact CG-CE2 3.81Å; Q144-F178 HydrophobicContact CG-CG 4.48Å; Q144-F178 HydrophobicContact CG-CZ 3.93Å; Q144-F178 WeakPolarHBondContact CG-O 3.44Å; Q144-F178 VanDerWaalsContact N-CE1 3.3Å
145L98.6Very high96.3Very high0 Ų028.7 Ų28.70%019%0.186CC..EExtended strand (participates in β ladder)trans-109.1137.6165.5-54.9174.3000108.3V81 G82 F122 V143 L163 A167 I177 F178 Y197V81-L145 HydrophobicContact CG2-CD2 3.53Å; G82-L145 WeakPolarHBondContact O-CA 3.49Å; F122-L145 HydrophobicContact CE2-CD2 4.05Å; F122-L145 HydrophobicContact CZ-CD2 4.27Å; V143-L145 HydrophobicContact CG1-CD2 4.34Å; L145-L163 HydrophobicContact CB-CD1 4.49Å; L145-L163 HydrophobicContact CD1-CB 4.13Å; L145-L163 WeakPolarHBondContact CD1-O 3.38Å; L145-A167 HydrophobicContact CD1-CB 3.57Å; L145-A167 HydrophobicContact CD2-CB 4.06Å; L145-A167 HydrophobicContact CG-CB 4.37Å; L145-I177 HydrophobicContact CD1-CG2 3.57Å; L145-I177 HydrophobicContact CG-CG2 3.8Å; L145-F178 PolarHBondContact N-O 2.96Å; L145-Y197 HydrophobicContact CB-CE1 4.05Å; L145-Y197 HydrophobicContact CD1-CE1 3.87Å; L145-Y197 WeakPolarHBondContact CD1-OH 3.48Å; L145-Y197 HydrophobicContact CG-CE1 4.29Å
146E97.1Very high96.4Very high4 Ų426 Ų262%0.01917%0.174CC..SBendtrans61.4161.8-173.6-94.1-65.2165.600114.6G82 R108 Q144 Y149 Y159 L160 L163G82-E146 PolarHBondContact O-N 2.57Å; R108-E146 IonicContact CZ-OE1 3.44Å; R108-E146 IonicContact CZ-OE2 2.74Å; R108-E146 VanDerWaalsContact CZ-OE2 3.32Å; R108-E146 IonicContact NH1-OE1 3.92Å; R108-E146 PolarHBondContact NH1-OE1 3Å; R108-E146 IonicContact NH1-OE2 3.84Å; R108-E146 PolarHBondContact NH1-OE2 2.78Å; R108-E146 IonicContact NH2-OE2 3.14Å; R108-E146 PolarHBondContact NH2-OE2 3.25Å; Q144-E146 WeakPolarHBondContact CG-O 3.48Å; Q144-E146 PolarHBondContact NE2-O 2.76Å; E146-Y149 HydrophobicContact CG-CD2 4.12Å; E146-Y149 HydrophobicContact CG-CG 4.39Å; E146-Y159 HydrophobicContact CG-CE1 3.6Å; E146-Y159 VanDerWaalsContact OE1-CE1 3.23Å; E146-Y159 WeakPolarHBondContact OE1-CE1 3.34Å; E146-Y159 PolarHBondContact OE1-OH 2.8Å; E146-L160 HydrophobicContact CB-CD2 4.22Å; E146-L160 HydrophobicContact CG-CD2 4.03Å; E146-L163 HydrophobicContact CB-CD1 4.5Å; E146-L163 HydrophobicContact CG-CD1 3.69Å
147N97.9Very high96.4Very high5 Ų526.6 Ų26.63%0.02717%0.174CC..SBendtrans-131.7128.1171.8-170.858.8000110.6Y42 Y84 R108 Q144 Y149Y42-N147 HydrophobicContact CE1-CB 4.45Å; Y42-N147 PolarHBondContact OH-ND2 2.74Å; Y42-N147 PolarHBondContact OH-OD1 3.47Å; Y84-N147 HydrophobicContact CD1-CB 3.89Å; Y84-N147 HydrophobicContact CE1-CB 4.03Å; Y84-N147 WeakPolarHBondContact CE1-O 3.46Å; R108-N147 PolarHBondContact NH2-O 2.82Å; Q144-N147 PolarHBondContact NE2-OD1 2.9Å; N147-Y149 PolarHBondContact O-N 3.26Å
148E96.8Very high96.5Very high28 Ų2826.6 Ų26.613%0.13116%0.161CC..SBendtrans43.642.7178-61.2-166.7146.800112.8G150 S151 S180 N202 Y232E148-G150 PolarHBondContact O-N 2.85Å; E148-G150 VanDerWaalsContact O-N 3.17Å; E148-S151 WeakPolarHBondContact O-CB 3.19Å; E148-S151 PolarHBondContact O-N 3.21Å; E148-S180 VanDerWaalsContact CA-O 3.22Å; E148-S180 WeakPolarHBondContact CA-O 3.46Å; E148-S180 PolarHBondContact N-O 2.79Å; E148-N202 PolarHBondContact OE1-ND2 2.91Å; E148-Y232 PolarHBondContact OE1-OH 2.67Å
149Y97.4Very high96.5Very high2 Ų226.1 Ų26.11%0.00816%0.156CC..G310 helixtrans-63.3-25.3-175.9-171.3-105.4000111.7R108 E146 N147 S151 Y152 D156 Y159 L160 D181R108-Y149 HydrophobicContact CB-CE2 4.07Å; R108-Y149 WeakPolarHBondContact O-CE2 3.21Å; R108-Y149 PolarHBondContact O-OH 3.34Å; R108-Y149 VanDerWaalsContact O-OH 3.13Å; E146-Y149 HydrophobicContact CG-CD2 4.12Å; E146-Y149 HydrophobicContact CG-CG 4.39Å; N147-Y149 PolarHBondContact O-N 3.26Å; Y149-S151 PolarHBondContact O-N 3.05Å; Y149-Y152 HydrophobicContact CD2-CD1 4.37Å; Y149-Y152 AromaticContact CE2-CD1 3.77Å; Y149-Y152 HydrophobicContact CE2-CD1 3.77Å; Y149-Y152 HydrophobicContact CE2-CG 4.46Å; Y149-Y152 WeakPolarHBondContact O-CB 3.18Å; Y149-Y152 PolarHBondContact O-N 3.43Å; Y149-D156 WeakPolarHBondContact OH-CA 3.35Å; Y149-D156 WeakPolarHBondContact OH-CB 3.43Å; Y149-D156 PolarHBondContact OH-N 2.83Å; Y149-Y159 HydrophobicContact CD2-CD1 4.44Å; Y149-Y159 HydrophobicContact CD2-CE1 4.16Å; Y149-Y159 HydrophobicContact CE1-CD1 4.33Å; Y149-Y159 AromaticContact CE2-CD1 3.73Å; Y149-Y159 HydrophobicContact CE2-CD1 3.73Å; Y149-Y159 AromaticContact CE2-CE1 3.73Å; Y149-Y159 HydrophobicContact CE2-CE1 3.73Å; Y149-Y159 AromaticContact CZ-CD1 3.65Å; Y149-L160 HydrophobicContact CD1-CD1 3.81Å; Y149-L160 HydrophobicContact CD1-CD2 3.86Å; Y149-L160 HydrophobicContact CD1-CG 3.96Å; Y149-L160 HydrophobicContact CE1-CD1 4.18Å; Y149-L160 HydrophobicContact CE1-CD2 4.22Å; Y149-L160 HydrophobicContact CE1-CG 4.03Å; Y149-L160 HydrophobicContact CG-CD2 4.14Å; Y149-D181 PolarHBondContact N-OD1 3.05Å
150G96.9Very high96.5Very high10 Ų1025.9 Ų25.910%0.10315%0.154CC..G310 helixtrans-57.9-28.7172.100000114.4E148 Y152 D181 L187E148-G150 PolarHBondContact O-N 2.85Å; E148-G150 VanDerWaalsContact O-N 3.17Å; G150-Y152 VanDerWaalsContact C-N 3.32Å; G150-D181 WeakPolarHBondContact CA-OD1 3.35Å; G150-D181 PolarHBondContact N-OD1 3.28Å; G150-L187 WeakPolarHBondContact CA-O 3.36Å; G150-L187 VanDerWaalsContact O-CD2 3.24Å; G150-L187 WeakPolarHBondContact O-CD2 3.27Å
151S94Very high96.5Very high44 Ų4429.6 Ų29.631%0.30817%0.17SC..G310 helixtrans-85-7.8177.2-58.60000112.9E148 Y149 L187 Y446E148-S151 WeakPolarHBondContact O-CB 3.19Å; E148-S151 PolarHBondContact O-N 3.21Å; Y149-S151 PolarHBondContact O-N 3.05Å; S151-L187 WeakPolarHBondContact OG-CD2 3.45Å; S151-Y446 WeakPolarHBondContact CB-OH 3.47Å; S151-Y446 PolarHBondContact OG-OH 3.29Å
152Y93.1Very high96.5Very high16 Ų1632 Ų326%0.06318%0.181CC..SBendtrans-88.8128.6180-166.7-114.3000110.9L107 R108 Y149 G150 T154 C155L107-Y152 PolarHBondContact O-OH 2.65Å; R108-Y152 HydrophobicContact CB-CD1 3.97Å; R108-Y152 HydrophobicContact CB-CE1 3.58Å; R108-Y152 HydrophobicContact CG-CE1 4.41Å; R108-Y152 VanDerWaalsContact NE-CD2 3.32Å; R108-Y152 VanDerWaalsContact NE-CG 3.33Å; Y149-Y152 HydrophobicContact CD2-CD1 4.37Å; Y149-Y152 AromaticContact CE2-CD1 3.77Å; Y149-Y152 HydrophobicContact CE2-CD1 3.77Å; Y149-Y152 HydrophobicContact CE2-CG 4.46Å; Y149-Y152 WeakPolarHBondContact O-CB 3.18Å; Y149-Y152 PolarHBondContact O-N 3.43Å; G150-Y152 VanDerWaalsContact C-N 3.32Å; Y152-T154 WeakPolarHBondContact CE1-OG1 3.46Å; Y152-T154 PolarHBondContact O-N 3.21Å; Y152-C155 PolarHBondContact O-N 3.05Å
153S87.8Confident96.5Very high93 Ų9331.7 Ų31.765%0.6518%0.179SC*.THydrogen-bonded Turntrans-63.6-21.3-166.756.90000114.9
154T91.6Very high96.5Very high67 Ų6732.8 Ų32.841%0.41118%0.184SC..THydrogen-bonded Turntrans-70.6-34.6-177.1-50.50000113Y152 D156Y152-T154 WeakPolarHBondContact CE1-OG1 3.46Å; Y152-T154 PolarHBondContact O-N 3.21Å; T154-D156 HydrophobicContact CG2-CB 4.08Å; T154-D156 PolarHBondContact O-N 2.65Å
155C94.7Very high96.5Very high47 Ų4736.7 Ų36.732%0.31820%0.204SC..  trans47.344.1178.9-170.20000113.5Y152 E157 C190Y152-C155 PolarHBondContact O-N 3.05Å; C155-E157 PolarHBondContact O-N 2.97Å; C155-C190 HydrophobicContact CB-CB 3.81Å; C155-C190 WeakPolarHBondContact CB-SG 3.37Å; C155-C190 WeakPolarHBondContact SG-CA 3.46Å; C155-C190 WeakPolarHBondContact SG-CB 3.31Å; C155-C190 CovalentContact SG-SG 2.03Å; C155-C190 PolarHBondContact SG-SG 3.46Å
156D96.7Very high96.5Very high27 Ų2737.4 Ų37.414%0.14421%0.208CC..  trans-82.1107.6-177.1-170-23.5000111.9S110 Y149 T154 T158 Y159S110-D156 VanDerWaalsContact CB-OD2 3.24Å; S110-D156 WeakPolarHBondContact CB-OD2 3.06Å; S110-D156 PolarHBondContact N-OD2 3.28Å; S110-D156 PolarHBondContact OG-OD1 2.94Å; S110-D156 PolarHBondContact OG-OD2 3.41Å; Y149-D156 WeakPolarHBondContact OH-CA 3.35Å; Y149-D156 WeakPolarHBondContact OH-CB 3.43Å; Y149-D156 PolarHBondContact OH-N 2.83Å; T154-D156 HydrophobicContact CG2-CB 4.08Å; T154-D156 PolarHBondContact O-N 2.65Å; D156-T158 WeakPolarHBondContact OD1-CA 3.27Å; D156-T158 VanDerWaalsContact OD1-CB 3.3Å; D156-T158 WeakPolarHBondContact OD1-CB 3.47Å; D156-T158 PolarHBondContact OD1-N 2.89Å; D156-Y159 PolarHBondContact OD1-N 3.46Å; D156-Y159 VanDerWaalsContact OD1-N 3.07Å
157E96.7Very high96.6Very high96 Ų9637.2 Ų37.245%0.44921%0.207SC..Hα-helixtrans-72.2-29.5177.1-57.6-170.7179.100113.8C155 Y159 L160 K161C155-E157 PolarHBondContact O-N 2.97Å; E157-Y159 VanDerWaalsContact C-N 3.31Å; E157-L160 PolarHBondContact O-N 3.44Å; E157-K161 WeakPolarHBondContact O-CG 3.43Å; E157-K161 PolarHBondContact O-N 2.92Å; E157-K161 VanDerWaalsContact O-N 3.11Å; E157-K161 IonicContact OE2-NZ 3.88Å; E157-K161 PolarHBondContact OE2-NZ 3.49Å
158T98.3Very high96.5Very high69 Ų6939.5 Ų39.542%0.42322%0.215SC..Hα-helixtrans-65.6-43.4180-59.60000109.2D156 L160 K161 E162D156-T158 WeakPolarHBondContact OD1-CA 3.27Å; D156-T158 VanDerWaalsContact OD1-CB 3.3Å; D156-T158 WeakPolarHBondContact OD1-CB 3.47Å; D156-T158 PolarHBondContact OD1-N 2.89Å; T158-L160 PolarHBondContact O-N 3.12Å; T158-K161 WeakPolarHBondContact O-CB 3.25Å; T158-K161 PolarHBondContact O-N 3.37Å; T158-K161 VanDerWaalsContact O-N 3.16Å; T158-E162 HydrophobicContact CG2-CG 4.47Å; T158-E162 WeakPolarHBondContact O-CG 3.5Å; T158-E162 PolarHBondContact O-N 3.22Å
159Y98.3Very high96.6Very high0 Ų044.4 Ų44.40%024%0.242CC..Hα-helixtrans-53.1-52174.4173.6-124.8000112.7P83 R108 S109 Y114 M115 E146 Y149 D156 E157 K161 E162 L163P83-Y159 WeakPolarHBondContact CG-OH 3.42Å; R108-Y159 HydrophobicContact CB-CE1 4.36Å; S109-Y159 VanDerWaalsContact O-CD2 3.27Å; S109-Y159 WeakPolarHBondContact O-CD2 3.42Å; Y114-Y159 HydrophobicContact CD1-CE2 4.39Å; Y114-Y159 AromaticContact CE1-CE2 3.74Å; Y114-Y159 HydrophobicContact CE1-CE2 3.74Å; M115-Y159 HydrophobicContact SD-CD2 3.59Å; M115-Y159 VanDerWaalsContact SD-CD2 3.59Å; M115-Y159 HydrophobicContact SD-CE2 3.65Å; E146-Y159 HydrophobicContact CG-CE1 3.6Å; E146-Y159 VanDerWaalsContact OE1-CE1 3.23Å; E146-Y159 WeakPolarHBondContact OE1-CE1 3.34Å; E146-Y159 PolarHBondContact OE1-OH 2.8Å; Y149-Y159 HydrophobicContact CD2-CD1 4.44Å; Y149-Y159 HydrophobicContact CD2-CE1 4.16Å; Y149-Y159 HydrophobicContact CE1-CD1 4.33Å; Y149-Y159 AromaticContact CE2-CD1 3.73Å; Y149-Y159 HydrophobicContact CE2-CD1 3.73Å; Y149-Y159 AromaticContact CE2-CE1 3.73Å; Y149-Y159 HydrophobicContact CE2-CE1 3.73Å; Y149-Y159 AromaticContact CZ-CD1 3.65Å; D156-Y159 PolarHBondContact OD1-N 3.46Å; D156-Y159 VanDerWaalsContact OD1-N 3.07Å; E157-Y159 VanDerWaalsContact C-N 3.31Å; Y159-K161 VanDerWaalsContact C-N 3.32Å; Y159-K161 PolarHBondContact O-N 3.16Å; Y159-E162 PolarHBondContact O-N 3.11Å; Y159-L163 HydrophobicContact CD1-CD1 4.47Å; Y159-L163 HydrophobicContact CD2-CD1 4.42Å; Y159-L163 HydrophobicContact CD2-CD2 4.49Å; Y159-L163 HydrophobicContact CD2-CG 4.14Å; Y159-L163 HydrophobicContact CE1-CD1 3.88Å; Y159-L163 HydrophobicContact CE2-CD1 3.8Å; Y159-L163 HydrophobicContact CE2-CD2 3.82Å; Y159-L163 HydrophobicContact CE2-CG 3.75Å; Y159-L163 WeakPolarHBondContact O-CG 3.44Å; Y159-L163 PolarHBondContact O-N 2.98Å
160L98.3Very high96.6Very high0 Ų045.9 Ų45.90%025%0.249CC..Hα-helixtrans-61.6-40.5178.5-64.5-176.1000111.8E146 Y149 E157 T158 E162 L163 Y164 C190 G191 Y197E146-L160 HydrophobicContact CB-CD2 4.22Å; E146-L160 HydrophobicContact CG-CD2 4.03Å; Y149-L160 HydrophobicContact CD1-CD1 3.81Å; Y149-L160 HydrophobicContact CD1-CD2 3.86Å; Y149-L160 HydrophobicContact CD1-CG 3.96Å; Y149-L160 HydrophobicContact CE1-CD1 4.18Å; Y149-L160 HydrophobicContact CE1-CD2 4.22Å; Y149-L160 HydrophobicContact CE1-CG 4.03Å; Y149-L160 HydrophobicContact CG-CD2 4.14Å; E157-L160 PolarHBondContact O-N 3.44Å; T158-L160 PolarHBondContact O-N 3.12Å; L160-E162 VanDerWaalsContact C-N 3.31Å; L160-E162 PolarHBondContact O-N 3.46Å; L160-L163 PolarHBondContact O-N 3.38Å; L160-Y164 PolarHBondContact O-N 3.19Å; L160-C190 WeakPolarHBondContact CD1-O 3.44Å; L160-G191 WeakPolarHBondContact CD1-O 3.46Å; L160-Y197 HydrophobicContact CB-CE2 4.48Å; L160-Y197 PolarHBondContact O-OH 2.86Å
161K98.5Very high96.7Very high80 Ų8045.5 Ų45.535%0.34824%0.244SC..Hα-helixtrans-62-40.1176.7-71.6165.3-169.7160.60112E157 T158 Y159 Y164 N165 D194 R196E157-K161 WeakPolarHBondContact O-CG 3.43Å; E157-K161 PolarHBondContact O-N 2.92Å; E157-K161 VanDerWaalsContact O-N 3.11Å; E157-K161 IonicContact OE2-NZ 3.88Å; E157-K161 PolarHBondContact OE2-NZ 3.49Å; T158-K161 WeakPolarHBondContact O-CB 3.25Å; T158-K161 PolarHBondContact O-N 3.37Å; T158-K161 VanDerWaalsContact O-N 3.16Å; Y159-K161 VanDerWaalsContact C-N 3.32Å; Y159-K161 PolarHBondContact O-N 3.16Å; K161-Y164 PolarHBondContact O-N 3.19Å; K161-N165 PolarHBondContact O-N 3.38Å; K161-N165 PolarHBondContact O-ND2 2.92Å; K161-N165 PolarHBondContact O-OD1 3.16Å; K161-D194 HydrophobicContact CG-CB 4.24Å; K161-D194 WeakPolarHBondContact CG-OD2 3.46Å; K161-R196 PolarHBondContact O-NH2 3.39Å
162E98.3Very high96.8Very high76 Ų7644.6 Ų44.636%0.35524%0.242SC..Hα-helixtrans-67.7-44.2177.8-72.9-177.9-174.500112M115 T158 Y159 L160 Y164 N165 L166M115-E162 HydrophobicContact CE-CB 3.89Å; M115-E162 WeakPolarHBondContact CE-OE2 3.37Å; T158-E162 HydrophobicContact CG2-CG 4.47Å; T158-E162 WeakPolarHBondContact O-CG 3.5Å; T158-E162 PolarHBondContact O-N 3.22Å; Y159-E162 PolarHBondContact O-N 3.11Å; L160-E162 VanDerWaalsContact C-N 3.31Å; L160-E162 PolarHBondContact O-N 3.46Å; E162-Y164 VanDerWaalsContact C-N 3.32Å; E162-Y164 PolarHBondContact O-N 2.86Å; E162-N165 PolarHBondContact O-N 3.11Å; E162-L166 WeakPolarHBondContact O-CB 3.5Å; E162-L166 PolarHBondContact O-N 3.42Å
163L98.6Very high96.9Very high0 Ų051.9 Ų51.90%028%0.277CS..Hα-helixtrans-57.4-46.1173.4-69.1-172.7000111.5P83 M115 V118 F122 L145 E146 Y159 L160 N165 L166 A167P83-L163 HydrophobicContact CG-CD2 4.35Å; M115-L163 HydrophobicContact CE-CD2 4.4Å; V118-L163 HydrophobicContact CG1-CD2 3.68Å; F122-L163 HydrophobicContact CE2-CD2 4.01Å; L145-L163 HydrophobicContact CB-CD1 4.49Å; L145-L163 HydrophobicContact CD1-CB 4.13Å; L145-L163 WeakPolarHBondContact CD1-O 3.38Å; E146-L163 HydrophobicContact CB-CD1 4.5Å; E146-L163 HydrophobicContact CG-CD1 3.69Å; Y159-L163 HydrophobicContact CD1-CD1 4.47Å; Y159-L163 HydrophobicContact CD2-CD1 4.42Å; Y159-L163 HydrophobicContact CD2-CD2 4.49Å; Y159-L163 HydrophobicContact CD2-CG 4.14Å; Y159-L163 HydrophobicContact CE1-CD1 3.88Å; Y159-L163 HydrophobicContact CE2-CD1 3.8Å; Y159-L163 HydrophobicContact CE2-CD2 3.82Å; Y159-L163 HydrophobicContact CE2-CG 3.75Å; Y159-L163 WeakPolarHBondContact O-CG 3.44Å; Y159-L163 PolarHBondContact O-N 2.98Å; L160-L163 PolarHBondContact O-N 3.38Å; L163-N165 PolarHBondContact O-N 2.94Å; L163-L166 PolarHBondContact O-N 3.4Å; L163-A167 WeakPolarHBondContact O-CB 3.46Å; L163-A167 PolarHBondContact O-N 2.91Å
164Y98.7Very high97.3Very high24 Ų2453.1 Ų53.19%0.09428%0.276CS..Hα-helixtrans-57.8-48.9177.2-171.6-90.2000111.6L160 K161 E162 L166 A167 R168 I177 R196 Y197L160-Y164 PolarHBondContact O-N 3.19Å; K161-Y164 PolarHBondContact O-N 3.19Å; E162-Y164 VanDerWaalsContact C-N 3.32Å; E162-Y164 PolarHBondContact O-N 2.86Å; Y164-L166 VanDerWaalsContact C-N 3.33Å; Y164-L166 PolarHBondContact O-N 2.88Å; Y164-A167 PolarHBondContact O-N 3.5Å; Y164-R168 HydrophobicContact CD1-CG 3.81Å; Y164-R168 HydrophobicContact CE1-CG 3.41Å; Y164-R168 VanDerWaalsContact CE1-CG 3.41Å; Y164-R168 VanDerWaalsContact CZ-NE 3.29Å; Y164-R168 WeakPolarHBondContact O-CB 3.45Å; Y164-R168 WeakPolarHBondContact O-CG 3.4Å; Y164-R168 PolarHBondContact O-N 2.87Å; Y164-R168 PolarHBondContact OH-NE 3.14Å; Y164-R168 PolarHBondContact OH-NH2 3.48Å; Y164-I177 HydrophobicContact CD2-CB 4.29Å; Y164-I177 HydrophobicContact CD2-CD1 4.25Å; Y164-I177 HydrophobicContact CD2-CG2 4.1Å; Y164-I177 HydrophobicContact CE2-CB 3.96Å; Y164-I177 HydrophobicContact CE2-CD1 4.05Å; Y164-I177 HydrophobicContact CE2-CG1 4.49Å; Y164-I177 HydrophobicContact CE2-CG2 4.29Å; Y164-R196 HydrophobicContact CD1-CB 4.27Å; Y164-R196 VanDerWaalsContact CD1-CZ 3.41Å; Y164-R196 HydrophobicContact CD2-CB 4.17Å; Y164-R196 HydrophobicContact CE1-CB 3.76Å; Y164-R196 HydrophobicContact CE1-CG 4.35Å; Y164-R196 HydrophobicContact CE2-CB 3.66Å; Y164-R196 WeakPolarHBondContact CE2-O 3.42Å; Y164-R196 HydrophobicContact CG-CB 4.45Å; Y164-R196 VanDerWaalsContact CZ-CB 3.44Å; Y164-R196 PolarHBondContact OH-O 2.93Å; Y164-Y197 WeakPolarHBondContact CA-OH 3.41Å; Y164-Y197 WeakPolarHBondContact CB-OH 3.49Å; Y164-Y197 HydrophobicContact CD2-CD1 4.07Å; Y164-Y197 AromaticContact CD2-CD2 3.88Å; Y164-Y197 HydrophobicContact CD2-CD2 3.88Å; Y164-Y197 AromaticContact CD2-CE1 3.86Å; Y164-Y197 HydrophobicContact CD2-CE1 3.86Å; Y164-Y197 AromaticContact CD2-CE2 3.63Å; Y164-Y197 HydrophobicContact CD2-CE2 3.63Å; Y164-Y197 HydrophobicContact CD2-CG 4.11Å; Y164-Y197 AromaticContact CD2-CZ 3.66Å; Y164-Y197 HydrophobicContact CG-CE2 4.02Å; Y164-Y197 PolarHBondContact N-OH 3.17Å; Y164-Y197 VanDerWaalsContact N-OH 3.16Å
165N98.5Very high97.5Very high82 Ų8250.3 Ų50.344%0.43926%0.259SS..Hα-helixtrans-61.5-43.8-178.8-68.6-17.6000111.3K161 E162 L163 R168 L169 R196K161-N165 PolarHBondContact O-N 3.38Å; K161-N165 PolarHBondContact O-ND2 2.92Å; K161-N165 PolarHBondContact O-OD1 3.16Å; E162-N165 PolarHBondContact O-N 3.11Å; L163-N165 PolarHBondContact O-N 2.94Å; N165-R168 PolarHBondContact O-N 2.7Å; N165-L169 WeakPolarHBondContact O-CB 3.35Å; N165-L169 PolarHBondContact O-N 3.21Å; N165-R196 PolarHBondContact OD1-NH1 2.76Å; N165-R196 PolarHBondContact OD1-NH2 2.76Å
166L98.1Very high97.7Very high16 Ų1652 Ų528%0.08426%0.264CS..Hα-helixtrans-64.9-40.6178.4-178.358.5000111.8T119 F122 E162 L163 Y164 L169 H170T119-L166 HydrophobicContact CG2-CD1 4.16Å; F122-L166 HydrophobicContact CB-CD2 3.76Å; F122-L166 HydrophobicContact CB-CG 4Å; F122-L166 HydrophobicContact CD2-CD2 3.53Å; F122-L166 HydrophobicContact CD2-CG 3.9Å; F122-L166 HydrophobicContact CG-CD2 4.03Å; F122-L166 HydrophobicContact CG-CG 4.47Å; E162-L166 WeakPolarHBondContact O-CB 3.5Å; E162-L166 PolarHBondContact O-N 3.42Å; L163-L166 PolarHBondContact O-N 3.4Å; Y164-L166 VanDerWaalsContact C-N 3.33Å; Y164-L166 PolarHBondContact O-N 2.88Å; L166-L169 WeakPolarHBondContact O-CB 3.49Å; L166-L169 PolarHBondContact O-N 3.29Å; L166-H170 PolarHBondContact O-CD2 3.27Å; L166-H170 VanDerWaalsContact O-CD2 3.29Å
167A98.5Very high97.8Very high0 Ų050.8 Ų50.80%026%0.257CS..Hα-helixtrans-66-43.6175.100000112.4L126 L145 L163 Y164 L169 H170 L171 I177L126-A167 HydrophobicContact CD1-CB 4.13Å; L145-A167 HydrophobicContact CD1-CB 3.57Å; L145-A167 HydrophobicContact CD2-CB 4.06Å; L145-A167 HydrophobicContact CG-CB 4.37Å; L163-A167 WeakPolarHBondContact O-CB 3.46Å; L163-A167 PolarHBondContact O-N 2.91Å; Y164-A167 PolarHBondContact O-N 3.5Å; A167-L169 VanDerWaalsContact C-N 3.32Å; A167-L169 PolarHBondContact O-N 2.86Å; A167-H170 PolarHBondContact O-N 3.38Å; A167-L171 HydrophobicContact CB-CD1 4.46Å; A167-L171 VanDerWaalsContact O-CB 3.32Å; A167-L171 WeakPolarHBondContact O-CB 3.26Å; A167-L171 WeakPolarHBondContact O-CG 3.36Å; A167-L171 PolarHBondContact O-N 3.47Å; A167-I177 HydrophobicContact CB-CD1 3.86Å
168R97.7Very high97.9Very high52 Ų5246.2 Ų46.220%0.19624%0.236CC..Hα-helixtrans-61.2-39.4176-75.1-63.4-178.3-155.6-0.6113.1Y164 N165 H170 G172 E173 V175 I177Y164-R168 HydrophobicContact CD1-CG 3.81Å; Y164-R168 HydrophobicContact CE1-CG 3.41Å; Y164-R168 VanDerWaalsContact CE1-CG 3.41Å; Y164-R168 VanDerWaalsContact CZ-NE 3.29Å; Y164-R168 WeakPolarHBondContact O-CB 3.45Å; Y164-R168 WeakPolarHBondContact O-CG 3.4Å; Y164-R168 PolarHBondContact O-N 2.87Å; Y164-R168 PolarHBondContact OH-NE 3.14Å; Y164-R168 PolarHBondContact OH-NH2 3.48Å; N165-R168 PolarHBondContact O-N 2.7Å; R168-H170 PolarHBondContact O-N 3.37Å; R168-G172 WeakPolarHBondContact CD-O 3.45Å; R168-G172 PolarHBondContact NH1-O 2.61Å; R168-G172 WeakPolarHBondContact O-CA 3.47Å; R168-G172 PolarHBondContact O-N 3.49Å; R168-E173 VanDerWaalsContact NH1-C 3.31Å; R168-E173 PolarHBondContact NH1-O 3.34Å; R168-V175 PolarHBondContact NH1-O 2.53Å; R168-V175 PolarHBondContact NH2-O 2.76Å; R168-V175 VanDerWaalsContact NH2-O 3.08Å; R168-I177 HydrophobicContact CG-CD1 3.99Å
169L97.9Very high97.9Very high132 Ų13243 Ų4369%0.69122%0.217SC*.Hα-helixtrans-54.7-39.9177.2178.964.2000112.1N165 L166 A167N165-L169 WeakPolarHBondContact O-CB 3.35Å; N165-L169 PolarHBondContact O-N 3.21Å; L166-L169 WeakPolarHBondContact O-CB 3.49Å; L166-L169 PolarHBondContact O-N 3.29Å; A167-L169 VanDerWaalsContact C-N 3.32Å; A167-L169 PolarHBondContact O-N 2.86Å
170H98.2Very high97.9Very high33 Ų3343.1 Ų43.115%0.15322%0.217CC..Hα-helixtrans-93.2-41.5-175.8-70.1-62.6000113.7N123 L126 L166 A167 R168N123-H170 PolarHBondContact OD1-CE1 3.07Å; N123-H170 PolarHBondContact OD1-NE2 3.13Å; L126-H170 HydrophobicContact CB-CB 3.55Å; L126-H170 HydrophobicContact CD1-CB 4.3Å; L166-H170 PolarHBondContact O-CD2 3.27Å; L166-H170 VanDerWaalsContact O-CD2 3.29Å; A167-H170 PolarHBondContact O-N 3.38Å; R168-H170 PolarHBondContact O-N 3.37Å
171L98.1Very high97.9Very high1 Ų143.2 Ų43.21%0.00522%0.218CC..Hα-helixtrans-93.1-12.9-171-55.2179.7000113.7L126 M129 L133 V143 A167 V175L126-L171 HydrophobicContact CB-CD2 4.02Å; L126-L171 HydrophobicContact CB-CG 4.36Å; L126-L171 HydrophobicContact CD2-CD1 4.45Å; L126-L171 WeakPolarHBondContact O-CD2 3.2Å; M129-L171 HydrophobicContact CB-CD2 4.5Å; L133-L171 HydrophobicContact CD1-CB 4.08Å; L133-L171 HydrophobicContact CD1-CD2 4.27Å; L133-L171 WeakPolarHBondContact CD1-O 3.43Å; L133-L171 HydrophobicContact CD2-CD2 4.38Å; V143-L171 HydrophobicContact CB-CD1 4.28Å; V143-L171 HydrophobicContact CG1-CD1 4.04Å; V143-L171 HydrophobicContact CG2-CD1 4Å; A167-L171 HydrophobicContact CB-CD1 4.46Å; A167-L171 VanDerWaalsContact O-CB 3.32Å; A167-L171 WeakPolarHBondContact O-CB 3.26Å; A167-L171 WeakPolarHBondContact O-CG 3.36Å; A167-L171 PolarHBondContact O-N 3.47Å; L171-V175 HydrophobicContact CB-CG1 3.77Å; L171-V175 HydrophobicContact CD1-CG1 4.26Å
172G96.8Very high97.8Very high26 Ų2639.9 Ų39.927%0.26821%0.207SC..  trans81.6-171.1-177.800000114R168R168-G172 WeakPolarHBondContact CD-O 3.45Å; R168-G172 PolarHBondContact NH1-O 2.61Å; R168-G172 WeakPolarHBondContact O-CA 3.47Å; R168-G172 PolarHBondContact O-N 3.49Å
173E95.2Very high97.7Very high169 Ų16939 Ų3979%0.7921%0.207SC*.SBendtrans-90-21.7-168-61.5-169.5161.900114R168R168-E173 VanDerWaalsContact NH1-C 3.31Å; R168-E173 PolarHBondContact NH1-O 3.34Å
174N95.1Very high97.6Very high118 Ų11841.2 Ų41.263%0.63122%0.223SC*.SBendtrans-90.2-24.8-166.9-61.6-40.9000114.1E135E135-N174 HydrophobicContact CB-CB 4.41Å; E135-N174 VanDerWaalsContact OE2-CB 3.31Å; E135-N174 WeakPolarHBondContact OE2-CB 3.42Å; E135-N174 PolarHBondContact OE2-ND2 3.39Å
175V97.2Very high97.5Very high9 Ų944 Ų446%0.05524%0.239CC..SBendtrans-64.9140.5175.669.60000110.8L133 V143 R168 L171 I177L133-V175 HydrophobicContact CD2-CB 4.27Å; L133-V175 HydrophobicContact CD2-CG2 3.97Å; V143-V175 HydrophobicContact CB-CG2 4.46Å; V143-V175 HydrophobicContact CG2-CG2 3.92Å; R168-V175 PolarHBondContact NH1-O 2.53Å; R168-V175 PolarHBondContact NH2-O 2.76Å; R168-V175 VanDerWaalsContact NH2-O 3.08Å; L171-V175 HydrophobicContact CB-CG1 3.77Å; L171-V175 HydrophobicContact CD1-CG1 4.26Å; V175-I177 HydrophobicContact CG1-CG1 4.19Å; V175-I177 PolarHBondContact O-N 2.76Å
176I97.6Very high97.3Very high81 Ų8142.3 Ų42.342%0.41524%0.241SC..EExtended strand (participates in β ladder)trans-78.8122.3173.5-64168.1000108.4M142 V143 L198M142-I176 CarbonylContact C-O 3.57Å; M142-I176 WeakPolarHBondContact CA-O 3.35Å; M142-I176 HydrophobicContact CE-CG2 4.05Å; M142-I176 HydrophobicContact CG-CB 4.01Å; M142-I176 HydrophobicContact CG-CD1 4.38Å; M142-I176 HydrophobicContact CG-CG2 4.16Å; V143-I176 PolarHBondContact N-O 2.68Å; I176-L198 HydrophobicContact CG2-CB 4.1Å; I176-L198 HydrophobicContact CG2-CD2 3.84Å
177I98.6Very high97.3Very high2 Ų243.5 Ų43.51%0.0125%0.247CC..EExtended strand (participates in β ladder)trans-103.7129.9173.5-54.5179.9000108.4V143 L145 Y164 A167 R168 V175 Y197 L198V143-I177 VanDerWaalsContact O-CA 3.27Å; V143-I177 WeakPolarHBondContact O-CA 3.34Å; L145-I177 HydrophobicContact CD1-CG2 3.57Å; L145-I177 HydrophobicContact CG-CG2 3.8Å; Y164-I177 HydrophobicContact CD2-CB 4.29Å; Y164-I177 HydrophobicContact CD2-CD1 4.25Å; Y164-I177 HydrophobicContact CD2-CG2 4.1Å; Y164-I177 HydrophobicContact CE2-CB 3.96Å; Y164-I177 HydrophobicContact CE2-CD1 4.05Å; Y164-I177 HydrophobicContact CE2-CG1 4.49Å; Y164-I177 HydrophobicContact CE2-CG2 4.29Å; A167-I177 HydrophobicContact CB-CD1 3.86Å; R168-I177 HydrophobicContact CG-CD1 3.99Å; V175-I177 HydrophobicContact CG1-CG1 4.19Å; V175-I177 PolarHBondContact O-N 2.76Å; I177-Y197 HydrophobicContact CB-CD1 4.48Å; I177-Y197 HydrophobicContact CG2-CD1 3.68Å; I177-Y197 HydrophobicContact CG2-CE1 3.5Å; I177-Y197 VanDerWaalsContact CG2-CE1 3.5Å; I177-L198 PolarHBondContact O-N 3.02Å
178F98.7Very high97.3Very high0 Ų043.5 Ų43.50%025%0.247CC..EExtended strand (participates in β ladder)trans-136165.4-172.879.7-81000113.1I78 M142 V143 Q144 L145 L198 T200I78-F178 HydrophobicContact CG2-CE1 3.57Å; I78-F178 HydrophobicContact CG2-CZ 3.46Å; I78-F178 VanDerWaalsContact CG2-CZ 3.46Å; M142-F178 HydrophobicContact CB-CD1 3.97Å; M142-F178 HydrophobicContact CB-CE1 3.88Å; M142-F178 HydrophobicContact CE-CB 4.06Å; M142-F178 HydrophobicContact CE-CD1 3.57Å; M142-F178 HydrophobicContact CE-CD2 4.28Å; M142-F178 HydrophobicContact CE-CE1 3.97Å; M142-F178 HydrophobicContact CE-CG 3.73Å; M142-F178 HydrophobicContact CE-CZ 4.47Å; V143-F178 VanDerWaalsContact C-CD1 3.44Å; V143-F178 VanDerWaalsContact O-CD1 3.29Å; V143-F178 WeakPolarHBondContact O-CD1 3.45Å; V143-F178 PolarHBondContact O-N 3.21Å; Q144-F178 WeakPolarHBondContact CA-O 3.35Å; Q144-F178 HydrophobicContact CB-CD1 4.03Å; Q144-F178 HydrophobicContact CB-CD2 4.36Å; Q144-F178 HydrophobicContact CB-CE1 3.53Å; Q144-F178 HydrophobicContact CB-CE2 3.91Å; Q144-F178 HydrophobicContact CB-CG 4.43Å; Q144-F178 HydrophobicContact CB-CZ 3.48Å; Q144-F178 VanDerWaalsContact CB-CZ 3.48Å; Q144-F178 HydrophobicContact CG-CD2 4.09Å; Q144-F178 HydrophobicContact CG-CE1 4.3Å; Q144-F178 HydrophobicContact CG-CE2 3.81Å; Q144-F178 HydrophobicContact CG-CG 4.48Å; Q144-F178 HydrophobicContact CG-CZ 3.93Å; Q144-F178 WeakPolarHBondContact CG-O 3.44Å; Q144-F178 VanDerWaalsContact N-CE1 3.3Å; L145-F178 PolarHBondContact N-O 2.96Å; F178-L198 WeakPolarHBondContact CA-O 3.46Å; F178-L198 HydrophobicContact CB-CB 3.83Å; F178-L198 HydrophobicContact CB-CD2 4.32Å; F178-L198 HydrophobicContact CB-CG 4.25Å; F178-L198 WeakPolarHBondContact CB-O 3.16Å; F178-T200 HydrophobicContact CB-CG2 4.23Å; F178-T200 HydrophobicContact CD2-CG2 3.65Å; F178-T200 HydrophobicContact CE2-CG2 4.44Å; F178-T200 HydrophobicContact CG-CG2 4.33Å
179T98.6Very high97.2Very high3 Ų346.5 Ų46.52%0.01826%0.262CS..EExtended strand (participates in β ladder)trans-124.5156.1176.247.20000109.7G191 S192 Y197 L198 T200T179-G191 WeakPolarHBondContact CB-O 3.42Å; T179-G191 VanDerWaalsContact CG2-O 3.27Å; T179-G191 WeakPolarHBondContact CG2-O 3.22Å; T179-S192 WeakPolarHBondContact CB-OG 3.36Å; T179-S192 WeakPolarHBondContact OG1-CB 3.21Å; T179-S192 PolarHBondContact OG1-OG 3.44Å; T179-Y197 HydrophobicContact CG2-CD1 3.57Å; T179-Y197 HydrophobicContact CG2-CD2 4.48Å; T179-Y197 HydrophobicContact CG2-CE1 3.93Å; T179-Y197 HydrophobicContact CG2-CG 3.83Å; T179-L198 PolarHBondContact N-O 3Å; T179-T200 WeakPolarHBondContact O-CB 3.23Å; T179-T200 PolarHBondContact O-N 3.27Å; T179-T200 PolarHBondContact O-OG1 3.03Å
180S98.1Very high97.2Very high2 Ų241.4 Ų41.41%0.01424%0.237CC..EExtended strand (participates in β ladder)trans-136116.5-174-154.30000109.6R80 E148 N202 S229R80-S180 PolarHBondContact NH2-OG 2.8Å; E148-S180 VanDerWaalsContact CA-O 3.22Å; E148-S180 WeakPolarHBondContact CA-O 3.46Å; E148-S180 PolarHBondContact N-O 2.79Å; S180-N202 PolarHBondContact OG-OD1 3.42Å; S180-S229 WeakPolarHBondContact OG-CB 3.48Å
181D98.2Very high97.1Very high1 Ų139.9 Ų39.91%0.00523%0.23CC..EExtended strand (participates in β ladder)trans-142.2164.2-175.6-64.4-68.9000111.7Y149 G150 L187 L188 G191 S192 T200 V201 N202Y149-D181 PolarHBondContact N-OD1 3.05Å; G150-D181 WeakPolarHBondContact CA-OD1 3.35Å; G150-D181 PolarHBondContact N-OD1 3.28Å; D181-L187 HydrophobicContact CB-CB 4.37Å; D181-L188 HydrophobicContact CB-CD2 4.24Å; D181-G191 WeakPolarHBondContact OD1-CA 3.4Å; D181-G191 VanDerWaalsContact OD2-CA 3.25Å; D181-G191 WeakPolarHBondContact OD2-CA 3.42Å; D181-S192 PolarHBondContact OD2-OG 3.28Å; D181-T200 PolarHBondContact N-O 3.02Å; D181-V201 CarbonylContact O-C 3.54Å; D181-V201 WeakPolarHBondContact O-CA 3.27Å; D181-N202 PolarHBondContact O-N 3.13Å
182G97Very high97.1Very high11 Ų1139.9 Ų39.911%0.11323%0.23CC..  trans-62.7159.2170.900000113S184G182-S184 PolarHBondContact O-N 3.02Å
183P95.8Very high97Very high57 Ų5739.7 Ų39.737%0.3723%0.225SC..SBendtrans-84.254.3-168.836.4-33.1000111.5V201 N202 F203P183-V201 HydrophobicContact CB-CB 4.17Å; P183-V201 HydrophobicContact CB-CG1 4.23Å; P183-N202 VanDerWaalsContact CD-O 3.29Å; P183-N202 WeakPolarHBondContact CD-O 3.27Å; P183-F203 HydrophobicContact CG-CB 4.43Å
184S96.5Very high97.1Very high46 Ų4632.4 Ų32.432%0.32219%0.191SC..SBendtrans-129.2146.4178.698.80000111.1G182 G186 L187 L188G182-S184 PolarHBondContact O-N 3.02Å; S184-G186 PolarHBondContact O-N 3.32Å; S184-L187 PolarHBondContact O-N 2.92Å; S184-L187 WeakPolarHBondContact OG-CG 3.46Å; S184-L187 PolarHBondContact OG-N 2.7Å; S184-L188 WeakPolarHBondContact O-CG 3.48Å; S184-L188 PolarHBondContact O-N 3.35Å
185N96.2Very high97.1Very high83 Ų8334.9 Ų34.944%0.44420%0.196SC..Hα-helixtrans-62.8-32.7-179.7-174.546.7000112.1K189 V216N185-K189 WeakPolarHBondContact ND2-CE 3.35Å; N185-K189 WeakPolarHBondContact O-CB 3.26Å; N185-K189 WeakPolarHBondContact O-CG 3.26Å; N185-K189 PolarHBondContact O-N 2.62Å; N185-K189 VanDerWaalsContact O-N 3.09Å; N185-V216 HydrophobicContact CB-CG1 4.36Å
186G95.7Very high97.1Very high46 Ų4639.3 Ų39.347%0.47421%0.212SC..Hα-helixtrans-66.2-46.6176.500000111.9S184 K189 C190S184-G186 PolarHBondContact O-N 3.32Å; G186-K189 PolarHBondContact O-N 2.83Å; G186-C190 PolarHBondContact O-N 3.04Å
187L97.4Very high97.1Very high41 Ų4135.7 Ų35.722%0.21519%0.193CC..Hα-helixtrans-65.1-48.2179.6-63172.8000110.9G150 S151 D181 S184 K189 C190 G191G150-L187 WeakPolarHBondContact CA-O 3.36Å; G150-L187 VanDerWaalsContact O-CD2 3.24Å; G150-L187 WeakPolarHBondContact O-CD2 3.27Å; S151-L187 WeakPolarHBondContact OG-CD2 3.45Å; D181-L187 HydrophobicContact CB-CB 4.37Å; S184-L187 PolarHBondContact O-N 2.92Å; S184-L187 WeakPolarHBondContact OG-CG 3.46Å; S184-L187 PolarHBondContact OG-N 2.7Å; L187-K189 VanDerWaalsContact C-N 3.33Å; L187-K189 PolarHBondContact O-N 3.08Å; L187-C190 PolarHBondContact O-N 2.94Å; L187-C190 VanDerWaalsContact O-N 3.15Å; L187-G191 PolarHBondContact O-N 3.36Å
188L98Very high97.1Very high0 Ų036.8 Ų36.80%020%0.199CC..Hα-helixtrans-62.5-37.2179.2-71.9174000113.2D181 S184 C190 S192 V201 V216 L217 F220D181-L188 HydrophobicContact CB-CD2 4.24Å; S184-L188 WeakPolarHBondContact O-CG 3.48Å; S184-L188 PolarHBondContact O-N 3.35Å; L188-C190 PolarHBondContact O-N 3.28Å; L188-S192 CarbonylContact O-C 3.49Å; L188-S192 VanDerWaalsContact O-CA 3.31Å; L188-S192 WeakPolarHBondContact O-CA 3.44Å; L188-S192 VanDerWaalsContact O-CB 3.3Å; L188-S192 WeakPolarHBondContact O-CB 3.16Å; L188-S192 PolarHBondContact O-N 2.79Å; L188-V201 HydrophobicContact CD1-CG1 4.35Å; L188-V201 HydrophobicContact CD2-CG1 4.07Å; L188-V216 HydrophobicContact CD1-CG1 3.93Å; L188-L217 HydrophobicContact CD1-CD1 4.22Å; L188-L217 HydrophobicContact CD2-CD1 4.29Å; L188-F220 HydrophobicContact CB-CD1 3.92Å; L188-F220 HydrophobicContact CB-CD2 4.14Å; L188-F220 HydrophobicContact CB-CE1 3.96Å; L188-F220 HydrophobicContact CB-CE2 4.17Å; L188-F220 HydrophobicContact CB-CG 4.03Å; L188-F220 HydrophobicContact CB-CZ 4.08Å; L188-F220 HydrophobicContact CD1-CB 4Å; L188-F220 HydrophobicContact CD1-CD1 4.07Å; L188-F220 HydrophobicContact CD1-CG 4.05Å; L188-F220 HydrophobicContact CG-CD1 4.42Å; L188-F220 VanDerWaalsContact O-CZ 3.27Å; L188-F220 WeakPolarHBondContact O-CZ 3.29Å
189K97Very high97.1Very high116 Ų11636.8 Ų36.850%0.50420%0.199SC..Hα-helixtrans-59.4-37.3176.2-84178177.5-173.50112.5N185 G186 L187 S193 F220N185-K189 WeakPolarHBondContact ND2-CE 3.35Å; N185-K189 WeakPolarHBondContact O-CB 3.26Å; N185-K189 WeakPolarHBondContact O-CG 3.26Å; N185-K189 PolarHBondContact O-N 2.62Å; N185-K189 VanDerWaalsContact O-N 3.09Å; G186-K189 PolarHBondContact O-N 2.83Å; L187-K189 VanDerWaalsContact C-N 3.33Å; L187-K189 PolarHBondContact O-N 3.08Å; K189-S193 VanDerWaalsContact O-CB 3.24Å; K189-S193 WeakPolarHBondContact O-CB 3.34Å; K189-F220 HydrophobicContact CG-CE2 4.03Å
190C96.6Very high97.1Very high25 Ų2536.6 Ų36.617%0.16920%0.198CC..Hα-helixtrans-85.4-49.6179.5-730000112.3C155 L160 G186 L187 L188C155-C190 HydrophobicContact CB-CB 3.81Å; C155-C190 WeakPolarHBondContact CB-SG 3.37Å; C155-C190 WeakPolarHBondContact SG-CA 3.46Å; C155-C190 WeakPolarHBondContact SG-CB 3.31Å; C155-C190 CovalentContact SG-SG 2.03Å; C155-C190 PolarHBondContact SG-SG 3.46Å; L160-C190 WeakPolarHBondContact CD1-O 3.44Å; G186-C190 PolarHBondContact O-N 3.04Å; L187-C190 PolarHBondContact O-N 2.94Å; L187-C190 VanDerWaalsContact O-N 3.15Å; L188-C190 PolarHBondContact O-N 3.28Å
191G97.3Very high97.1Very high1 Ų136.6 Ų36.61%0.0120%0.197CC..Hα-helixtrans-80.1-17.9-173.600000115.3L160 T179 D181 L187L160-G191 WeakPolarHBondContact CD1-O 3.46Å; T179-G191 WeakPolarHBondContact CB-O 3.42Å; T179-G191 VanDerWaalsContact CG2-O 3.27Å; T179-G191 WeakPolarHBondContact CG2-O 3.22Å; D181-G191 WeakPolarHBondContact OD1-CA 3.4Å; D181-G191 VanDerWaalsContact OD2-CA 3.25Å; D181-G191 WeakPolarHBondContact OD2-CA 3.42Å; L187-G191 PolarHBondContact O-N 3.36Å
192S97.6Very high97.1Very high1 Ų136.7 Ų36.71%0.00720%0.198CC..THydrogen-bonded Turntrans-134.830.7-175.1-59.90000112.4T179 D181 L188 D194 F220 R221T179-S192 WeakPolarHBondContact CB-OG 3.36Å; T179-S192 WeakPolarHBondContact OG1-CB 3.21Å; T179-S192 PolarHBondContact OG1-OG 3.44Å; D181-S192 PolarHBondContact OD2-OG 3.28Å; L188-S192 CarbonylContact O-C 3.49Å; L188-S192 VanDerWaalsContact O-CA 3.31Å; L188-S192 WeakPolarHBondContact O-CA 3.44Å; L188-S192 VanDerWaalsContact O-CB 3.3Å; L188-S192 WeakPolarHBondContact O-CB 3.16Å; L188-S192 PolarHBondContact O-N 2.79Å; S192-D194 PolarHBondContact O-N 3.4Å; S192-F220 WeakPolarHBondContact O-CZ 3.44Å; S192-R221 PolarHBondContact O-NH2 3.05Å
193S95.4Very high97.1Very high22 Ų2237.1 Ų37.115%0.15420%0.197CC..  trans-56.6-44-175.155.50000113.1K189 R221K189-S193 VanDerWaalsContact O-CB 3.24Å; K189-S193 WeakPolarHBondContact O-CB 3.34Å; S193-R221 PolarHBondContact O-NH2 3.22Å; S193-R221 VanDerWaalsContact O-NH2 3.12Å
194D96.1Very high97.2Very high15 Ų1535.4 Ų35.48%0.0819%0.19CC..SBendtrans-76.2123.8180-176.9-10.5000111.8K161 S192 R196 Y197 R221K161-D194 HydrophobicContact CG-CB 4.24Å; K161-D194 WeakPolarHBondContact CG-OD2 3.46Å; S192-D194 PolarHBondContact O-N 3.4Å; D194-R196 PolarHBondContact O-N 2.96Å; D194-R196 WeakPolarHBondContact OD1-CB 3.03Å; D194-R196 VanDerWaalsContact OD1-CG 3.25Å; D194-R196 WeakPolarHBondContact OD1-CG 3.35Å; D194-R196 PolarHBondContact OD1-N 2.96Å; D194-R196 IonicContact OD1-NE 3.08Å; D194-R196 PolarHBondContact OD1-NE 3.3Å; D194-R196 VanDerWaalsContact OD1-NE 3.1Å; D194-R196 IonicContact OD2-CZ 3.24Å; D194-R196 IonicContact OD2-NE 2.64Å; D194-R196 PolarHBondContact OD2-NE 2.96Å; D194-R196 IonicContact OD2-NH2 2.86Å; D194-R196 PolarHBondContact OD2-NH2 3.02Å; D194-Y197 HydrophobicContact CB-CD2 3.78Å; D194-Y197 HydrophobicContact CB-CE2 3.97Å; D194-Y197 PolarHBondContact O-N 3.15Å; D194-R221 PolarHBondContact O-NH2 3.34Å
195K96Very high97.2Very high170 Ų17033.8 Ų33.874%0.73918%0.178SC*.THydrogen-bonded Turntrans-70.1-11.7-176.1-46.6-155.8173.9173.70114.3Y197 R221K195-Y197 VanDerWaalsContact C-N 3.26Å; K195-R221 VanDerWaalsContact CA-CZ 3.49Å; K195-R221 VanDerWaalsContact CA-NH2 3.29Å; K195-R221 VanDerWaalsContact CG-NH1 3.32Å
196R96.9Very high97.1Very high102 Ų10232.2 Ų32.239%0.38517%0.171SC..THydrogen-bonded Turntrans-74.6-19.6179.5-59.9177.3-66.3166.26.7112.5K161 Y164 N165 D194K161-R196 PolarHBondContact O-NH2 3.39Å; Y164-R196 HydrophobicContact CD1-CB 4.27Å; Y164-R196 VanDerWaalsContact CD1-CZ 3.41Å; Y164-R196 HydrophobicContact CD2-CB 4.17Å; Y164-R196 HydrophobicContact CE1-CB 3.76Å; Y164-R196 HydrophobicContact CE1-CG 4.35Å; Y164-R196 HydrophobicContact CE2-CB 3.66Å; Y164-R196 WeakPolarHBondContact CE2-O 3.42Å; Y164-R196 HydrophobicContact CG-CB 4.45Å; Y164-R196 VanDerWaalsContact CZ-CB 3.44Å; Y164-R196 PolarHBondContact OH-O 2.93Å; N165-R196 PolarHBondContact OD1-NH1 2.76Å; N165-R196 PolarHBondContact OD1-NH2 2.76Å; D194-R196 PolarHBondContact O-N 2.96Å; D194-R196 WeakPolarHBondContact OD1-CB 3.03Å; D194-R196 VanDerWaalsContact OD1-CG 3.25Å; D194-R196 WeakPolarHBondContact OD1-CG 3.35Å; D194-R196 PolarHBondContact OD1-N 2.96Å; D194-R196 IonicContact OD1-NE 3.08Å; D194-R196 PolarHBondContact OD1-NE 3.3Å; D194-R196 VanDerWaalsContact OD1-NE 3.1Å; D194-R196 IonicContact OD2-CZ 3.24Å; D194-R196 IonicContact OD2-NE 2.64Å; D194-R196 PolarHBondContact OD2-NE 2.96Å; D194-R196 IonicContact OD2-NH2 2.86Å; D194-R196 PolarHBondContact OD2-NH2 3.02Å
197Y97.9Very high97.1Very high6 Ų635.4 Ų35.42%0.02418%0.182CC..SBendtrans-80.6145.1172.8-69.7-91.8000111.9L145 L160 Y164 I177 T179 D194 K195 A199L145-Y197 HydrophobicContact CB-CE1 4.05Å; L145-Y197 HydrophobicContact CD1-CE1 3.87Å; L145-Y197 WeakPolarHBondContact CD1-OH 3.48Å; L145-Y197 HydrophobicContact CG-CE1 4.29Å; L160-Y197 HydrophobicContact CB-CE2 4.48Å; L160-Y197 PolarHBondContact O-OH 2.86Å; Y164-Y197 WeakPolarHBondContact CA-OH 3.41Å; Y164-Y197 WeakPolarHBondContact CB-OH 3.49Å; Y164-Y197 HydrophobicContact CD2-CD1 4.07Å; Y164-Y197 AromaticContact CD2-CD2 3.88Å; Y164-Y197 HydrophobicContact CD2-CD2 3.88Å; Y164-Y197 AromaticContact CD2-CE1 3.86Å; Y164-Y197 HydrophobicContact CD2-CE1 3.86Å; Y164-Y197 AromaticContact CD2-CE2 3.63Å; Y164-Y197 HydrophobicContact CD2-CE2 3.63Å; Y164-Y197 HydrophobicContact CD2-CG 4.11Å; Y164-Y197 AromaticContact CD2-CZ 3.66Å; Y164-Y197 HydrophobicContact CG-CE2 4.02Å; Y164-Y197 PolarHBondContact N-OH 3.17Å; Y164-Y197 VanDerWaalsContact N-OH 3.16Å; I177-Y197 HydrophobicContact CB-CD1 4.48Å; I177-Y197 HydrophobicContact CG2-CD1 3.68Å; I177-Y197 HydrophobicContact CG2-CE1 3.5Å; I177-Y197 VanDerWaalsContact CG2-CE1 3.5Å; T179-Y197 HydrophobicContact CG2-CD1 3.57Å; T179-Y197 HydrophobicContact CG2-CD2 4.48Å; T179-Y197 HydrophobicContact CG2-CE1 3.93Å; T179-Y197 HydrophobicContact CG2-CG 3.83Å; D194-Y197 HydrophobicContact CB-CD2 3.78Å; D194-Y197 HydrophobicContact CB-CE2 3.97Å; D194-Y197 PolarHBondContact O-N 3.15Å; K195-Y197 VanDerWaalsContact C-N 3.26Å; Y197-A199 PolarHBondContact O-N 2.92Å
198L98.2Very high97Very high24 Ų2434.7 Ų34.713%0.12618%0.182CC..EExtended strand (participates in β ladder)trans-71.1113.3156.5173.665.3000108.3M142 I176 I177 F178 T179 T200 Q224 V227M142-L198 HydrophobicContact CE-CD2 3.65Å; I176-L198 HydrophobicContact CG2-CB 4.1Å; I176-L198 HydrophobicContact CG2-CD2 3.84Å; I177-L198 PolarHBondContact O-N 3.02Å; F178-L198 WeakPolarHBondContact CA-O 3.46Å; F178-L198 HydrophobicContact CB-CB 3.83Å; F178-L198 HydrophobicContact CB-CD2 4.32Å; F178-L198 HydrophobicContact CB-CG 4.25Å; F178-L198 WeakPolarHBondContact CB-O 3.16Å; T179-L198 PolarHBondContact N-O 3Å; L198-T200 HydrophobicContact CD2-CG2 4.32Å; L198-T200 HydrophobicContact CG-CG2 4.07Å; L198-Q224 HydrophobicContact CD1-CB 3.81Å; L198-Q224 HydrophobicContact CD1-CG 4.18Å; L198-V227 HydrophobicContact CD2-CG2 4.35Å
199A98.5Very high96.9Very high0 Ų038.3 Ų38.30%021%0.205CC..EExtended strand (participates in β ladder)trans-78134.1174.900000109.9Y197 L217 F220 R221 Q224Y197-A199 PolarHBondContact O-N 2.92Å; A199-L217 HydrophobicContact CB-CD1 3.88Å; A199-F220 HydrophobicContact CB-CD1 4.37Å; A199-F220 HydrophobicContact CB-CE1 4.28Å; A199-R221 HydrophobicContact CB-CG 3.98Å; A199-Q224 PolarHBondContact O-NE2 3.24Å
200T98.6Very high97Very high0 Ų033.2 Ų33.20%018%0.184CC..EExtended strand (participates in β ladder)trans-130.4163.8176.776.10000110.4F178 T179 D181 L198 V227 S229F178-T200 HydrophobicContact CB-CG2 4.23Å; F178-T200 HydrophobicContact CD2-CG2 3.65Å; F178-T200 HydrophobicContact CE2-CG2 4.44Å; F178-T200 HydrophobicContact CG-CG2 4.33Å; T179-T200 WeakPolarHBondContact O-CB 3.23Å; T179-T200 PolarHBondContact O-N 3.27Å; T179-T200 PolarHBondContact O-OG1 3.03Å; D181-T200 PolarHBondContact N-O 3.02Å; L198-T200 HydrophobicContact CD2-CG2 4.32Å; L198-T200 HydrophobicContact CG-CG2 4.07Å; T200-V227 HydrophobicContact CG2-CB 3.59Å; T200-V227 HydrophobicContact CG2-CG1 3.89Å; T200-V227 HydrophobicContact CG2-CG2 4.1Å; T200-S229 WeakPolarHBondContact CB-OG 3.05Å; T200-S229 WeakPolarHBondContact OG1-CB 3.44Å; T200-S229 PolarHBondContact OG1-OG 3.12Å
201V98.5Very high96.9Very high1 Ų134.6 Ų34.61%0.00619%0.193CC..EExtended strand (participates in β ladder)trans-124.2154.3-177.8-68.30000112.6D181 P183 L188 F203 F214 L217 V227 N228 S229D181-V201 CarbonylContact O-C 3.54Å; D181-V201 WeakPolarHBondContact O-CA 3.27Å; P183-V201 HydrophobicContact CB-CB 4.17Å; P183-V201 HydrophobicContact CB-CG1 4.23Å; L188-V201 HydrophobicContact CD1-CG1 4.35Å; L188-V201 HydrophobicContact CD2-CG1 4.07Å; V201-F203 HydrophobicContact CB-CD1 4.48Å; V201-F203 HydrophobicContact CG2-CD1 3.88Å; V201-F203 HydrophobicContact CG2-CE1 3.63Å; V201-F214 HydrophobicContact CG2-CD1 3.99Å; V201-F214 HydrophobicContact CG2-CE1 3.8Å; V201-L217 HydrophobicContact CG1-CB 4.12Å; V201-L217 HydrophobicContact CG1-CD1 4.15Å; V201-L217 HydrophobicContact CG1-CD2 4.36Å; V201-L217 HydrophobicContact CG1-CG 4.44Å; V201-L217 HydrophobicContact CG2-CD2 4.2Å; V201-V227 PolarHBondContact N-O 2.82Å; V201-V227 VanDerWaalsContact N-O 3.1Å; V201-N228 CarbonylContact O-C 3.55Å; V201-N228 VanDerWaalsContact O-CA 3.23Å; V201-N228 WeakPolarHBondContact O-CA 3.38Å; V201-N228 PolarHBondContact O-OD1 2.89Å; V201-S229 PolarHBondContact O-N 3Å
202N98.4Very high96.9Very high4 Ų441.7 Ų41.72%0.02122%0.223CC..EExtended strand (participates in β ladder)trans-109.5131.2176.3-66.1-8.1000109.9E148 S180 D181 P183 E230 Y232E148-N202 PolarHBondContact OE1-ND2 2.91Å; S180-N202 PolarHBondContact OG-OD1 3.42Å; D181-N202 PolarHBondContact O-N 3.13Å; P183-N202 VanDerWaalsContact CD-O 3.29Å; P183-N202 WeakPolarHBondContact CD-O 3.27Å; N202-E230 HydrophobicContact CB-CB 3.94Å; N202-E230 VanDerWaalsContact ND2-CD 3.31Å; N202-E230 PolarHBondContact ND2-OE2 3.5Å; N202-E230 PolarHBondContact OD1-N 3.43Å; N202-Y232 HydrophobicContact CB-CE2 4.28Å; N202-Y232 WeakPolarHBondContact CB-OH 3.49Å
203F97.7Very high96.9Very high20 Ų2042.7 Ų42.79%0.08823%0.229CC..  trans-165.9147.7170.455.6-93.7000112.1P183 V201 V213 F214 N228 E230 Y231 L258P183-F203 HydrophobicContact CG-CB 4.43Å; V201-F203 HydrophobicContact CB-CD1 4.48Å; V201-F203 HydrophobicContact CG2-CD1 3.88Å; V201-F203 HydrophobicContact CG2-CE1 3.63Å; F203-V213 HydrophobicContact CE1-CB 4.46Å; F203-V213 HydrophobicContact CE1-CG2 4.4Å; F203-V213 HydrophobicContact CE2-CB 4.26Å; F203-V213 HydrophobicContact CE2-CG2 4Å; F203-V213 HydrophobicContact CZ-CB 4.12Å; F203-V213 HydrophobicContact CZ-CG2 3.72Å; F203-F214 HydrophobicContact CE1-CD1 4.46Å; F203-F214 AromaticContact CE1-CE1 3.93Å; F203-F214 HydrophobicContact CE1-CE1 3.93Å; F203-F214 AromaticContact CE1-CZ 3.96Å; F203-F214 HydrophobicContact CE1-CZ 3.96Å; F203-F214 HydrophobicContact CZ-CE1 4.16Å; F203-F214 AromaticContact CZ-CE2 3.96Å; F203-F214 HydrophobicContact CZ-CE2 3.96Å; F203-F214 AromaticContact CZ-CZ 3.72Å; F203-F214 HydrophobicContact CZ-CZ 3.72Å; F203-N228 VanDerWaalsContact CD2-ND2 3.3Å; F203-N228 WeakPolarHBondContact CD2-ND2 3.23Å; F203-N228 HydrophobicContact CE1-CB 3.99Å; F203-N228 WeakPolarHBondContact CE2-ND2 3.46Å; F203-N228 HydrophobicContact CZ-CB 3.93Å; F203-N228 WeakPolarHBondContact CZ-ND2 3.32Å; F203-N228 PolarHBondContact N-OD1 3.26Å; F203-N228 PolarHBondContact O-ND2 3.06Å; F203-E230 CarbonylContact C-O 3.58Å; F203-E230 PolarHBondContact N-O 3.45Å; F203-Y231 WeakPolarHBondContact O-CA 3.27Å; F203-L258 HydrophobicContact CE2-CD1 3.9Å; F203-L258 HydrophobicContact CE2-CD2 3.86Å; F203-L258 HydrophobicContact CZ-CD1 4.37Å; F203-L258 HydrophobicContact CZ-CD2 3.93Å
204G96.5Very high97Very high21 Ų2141.7 Ų41.722%0.21622%0.222CC..  trans-79.2-176.4178.400000114.9T206G204-T206 PolarHBondContact O-N 3.46Å
205P96.2Very high97Very high12 Ų1246.2 Ų46.28%0.07824%0.241CC..  trans-51.3137.2171.4-2126.7000112Y231 Y232 W250 A251P205-Y231 WeakPolarHBondContact CA-OH 3.13Å; P205-Y231 HydrophobicContact CB-CE2 4.33Å; P205-Y231 WeakPolarHBondContact CB-OH 3.22Å; P205-Y231 HydrophobicContact CG-CE1 4.17Å; P205-Y231 HydrophobicContact CG-CE2 4.16Å; P205-Y231 VanDerWaalsContact CG-OH 3.26Å; P205-Y231 WeakPolarHBondContact CG-OH 3.25Å; P205-Y232 WeakPolarHBondContact CD-O 3.45Å; P205-W250 HydrophobicContact CB-CD2 3.86Å; P205-W250 HydrophobicContact CB-CE3 4.24Å; P205-W250 HydrophobicContact CB-CG 4.36Å; P205-W250 HydrophobicContact CB-CH2 4.18Å; P205-W250 HydrophobicContact CB-CZ2 3.79Å; P205-W250 HydrophobicContact CB-CZ3 4.39Å; P205-W250 HydrophobicContact CG-CE3 4.46Å; P205-W250 HydrophobicContact CG-CZ3 4.46Å; P205-W250 WeakPolarHBondContact O-CZ2 3.38Å; P205-A251 HydrophobicContact CG-CB 3.98Å
206T95.3Very high97.1Very high49 Ų4940.2 Ų40.230%0.30122%0.219SC..  trans-155.7149.5-177.31800000111.4G204 A208 V213 R257G204-T206 PolarHBondContact O-N 3.46Å; T206-A208 VanDerWaalsContact C-N 3.32Å; T206-A208 HydrophobicContact CG2-CB 4.28Å; T206-A208 WeakPolarHBondContact OG1-CB 3.3Å; T206-A208 PolarHBondContact OG1-N 2.89Å; T206-A208 VanDerWaalsContact OG1-N 3.14Å; T206-V213 HydrophobicContact CG2-CG1 3.8Å; T206-R257 PolarHBondContact O-NH1 3.03Å
207T94.9Very high97.2Very high113 Ų11335.4 Ų35.469%0.69320%0.201SC*.SBendtrans-82.4-9172.655.10000112.8R257T207-R257 PolarHBondContact O-NH1 2.87Å; T207-R257 PolarHBondContact O-NH2 3.05Å
208A95.7Very high97.1Very high26 Ų2637 Ų3722%0.21521%0.208CC..SBendtrans-60.6142.2179.100000111.9T206 V213 R257T206-A208 VanDerWaalsContact C-N 3.32Å; T206-A208 HydrophobicContact CG2-CB 4.28Å; T206-A208 WeakPolarHBondContact OG1-CB 3.3Å; T206-A208 PolarHBondContact OG1-N 2.89Å; T206-A208 VanDerWaalsContact OG1-N 3.14Å; A208-V213 HydrophobicContact CB-CG1 3.66Å; A208-R257 PolarHBondContact O-NH2 3.14Å
209P96.7Very high97.1Very high76 Ų7640.5 Ų40.549%0.49423%0.227SC..  trans-58.3143.2175.7-25.534.7000112.5K212 V213P209-K212 HydrophobicContact CB-CB 4.4Å; P209-K212 WeakPolarHBondContact O-CA 3.3Å; P209-K212 VanDerWaalsContact O-CB 3.29Å; P209-K212 WeakPolarHBondContact O-CB 3.5Å; P209-K212 PolarHBondContact O-N 3.31Å; P209-V213 PolarHBondContact O-N 2.79Å
210V97.2Very high97.1Very high9 Ų942.4 Ų42.46%0.05524%0.235CC..Hα-helixtrans-54.5-43.3-177.8-177.90000113.5K212 V213 F214 W226 R257 L258 Y261 V265V210-K212 PolarHBondContact O-N 3.36Å; V210-V213 WeakPolarHBondContact O-CG2 3.44Å; V210-V213 PolarHBondContact O-N 2.84Å; V210-F214 HydrophobicContact CG1-CD2 3.77Å; V210-F214 HydrophobicContact CG1-CE2 3.99Å; V210-F214 PolarHBondContact O-N 3.21Å; V210-W226 HydrophobicContact CG1-CE3 4.39Å; V210-W226 HydrophobicContact CG1-CZ3 4.29Å; V210-R257 WeakPolarHBondContact CG2-O 3.27Å; V210-L258 HydrophobicContact CG1-CD2 4.18Å; V210-L258 HydrophobicContact CG2-CD2 4.12Å; V210-Y261 HydrophobicContact CB-CD1 4.08Å; V210-Y261 HydrophobicContact CB-CD2 3.8Å; V210-Y261 HydrophobicContact CB-CE2 4.38Å; V210-Y261 HydrophobicContact CB-CG 3.65Å; V210-Y261 HydrophobicContact CG1-CD1 3.6Å; V210-Y261 HydrophobicContact CG1-CD2 4.25Å; V210-Y261 HydrophobicContact CG1-CE1 4.3Å; V210-Y261 HydrophobicContact CG1-CG 3.61Å; V210-Y261 HydrophobicContact CG2-CD2 4.27Å; V210-Y261 HydrophobicContact CG2-CG 4.11Å; V210-V265 HydrophobicContact CG1-CG2 4.14Å
211P96.3Very high96.9Very high55 Ų5543.9 Ų43.936%0.35724%0.241SC..Hα-helixtrans-60.4-31.5174.9-26.436.9000113.5K215 Y261P211-K215 WeakPolarHBondContact O-CA 3.21Å; P211-K215 WeakPolarHBondContact O-CB 3.3Å; P211-K215 PolarHBondContact O-N 3.1Å; P211-Y261 HydrophobicContact CG-CE1 4.45Å; P211-Y261 HydrophobicContact CG-CE2 3.72Å; P211-Y261 VanDerWaalsContact CG-OH 3.32Å; P211-Y261 WeakPolarHBondContact CG-OH 3.46Å
212K96.7Very high96.8Very high149 Ų14950.5 Ų50.565%0.64827%0.272SS*.Hα-helixtrans-73.6-40.5-178.8-173.5177.1178.3179.10111.3P209 V210 K215P209-K212 HydrophobicContact CB-CB 4.4Å; P209-K212 WeakPolarHBondContact O-CA 3.3Å; P209-K212 VanDerWaalsContact O-CB 3.29Å; P209-K212 WeakPolarHBondContact O-CB 3.5Å; P209-K212 PolarHBondContact O-N 3.31Å; V210-K212 PolarHBondContact O-N 3.36Å; K212-K215 WeakPolarHBondContact O-CB 3.14Å; K212-K215 PolarHBondContact O-N 3Å
213V96.3Very high96.5Very high23 Ų2357.2 Ų57.214%0.13931%0.308CS..Hα-helixtrans-70.4-33.9179.5-58.70000112.1F203 T206 A208 P209 V210 L258F203-V213 HydrophobicContact CE1-CB 4.46Å; F203-V213 HydrophobicContact CE1-CG2 4.4Å; F203-V213 HydrophobicContact CE2-CB 4.26Å; F203-V213 HydrophobicContact CE2-CG2 4Å; F203-V213 HydrophobicContact CZ-CB 4.12Å; F203-V213 HydrophobicContact CZ-CG2 3.72Å; T206-V213 HydrophobicContact CG2-CG1 3.8Å; A208-V213 HydrophobicContact CB-CG1 3.66Å; P209-V213 PolarHBondContact O-N 2.79Å; V210-V213 WeakPolarHBondContact O-CG2 3.44Å; V210-V213 PolarHBondContact O-N 2.84Å; V213-L258 HydrophobicContact CG2-CD2 4.26Å
214F97.9Very high96.4Very high0 Ų057.4 Ų57.40%031%0.309CS..Hα-helixtrans-89.9-3.4175.8-74-69.4000114.3V201 F203 V210 V216 L217 E218 W226 N228 L258 V265V201-F214 HydrophobicContact CG2-CD1 3.99Å; V201-F214 HydrophobicContact CG2-CE1 3.8Å; F203-F214 HydrophobicContact CE1-CD1 4.46Å; F203-F214 AromaticContact CE1-CE1 3.93Å; F203-F214 HydrophobicContact CE1-CE1 3.93Å; F203-F214 AromaticContact CE1-CZ 3.96Å; F203-F214 HydrophobicContact CE1-CZ 3.96Å; F203-F214 HydrophobicContact CZ-CE1 4.16Å; F203-F214 AromaticContact CZ-CE2 3.96Å; F203-F214 HydrophobicContact CZ-CE2 3.96Å; F203-F214 AromaticContact CZ-CZ 3.72Å; F203-F214 HydrophobicContact CZ-CZ 3.72Å; V210-F214 HydrophobicContact CG1-CD2 3.77Å; V210-F214 HydrophobicContact CG1-CE2 3.99Å; V210-F214 PolarHBondContact O-N 3.21Å; F214-V216 VanDerWaalsContact C-N 3.31Å; F214-V216 PolarHBondContact O-N 3.23Å; F214-L217 HydrophobicContact CD1-CD2 4.07Å; F214-L217 HydrophobicContact CE1-CD2 4.49Å; F214-L217 WeakPolarHBondContact O-CB 3.43Å; F214-L217 PolarHBondContact O-N 2.89Å; F214-E218 PolarHBondContact O-N 3.2Å; F214-W226 HydrophobicContact CB-CD2 3.5Å; F214-W226 HydrophobicContact CB-CE3 3.63Å; F214-W226 HydrophobicContact CB-CG 3.95Å; F214-W226 HydrophobicContact CB-CH2 4.26Å; F214-W226 HydrophobicContact CB-CZ2 4.14Å; F214-W226 HydrophobicContact CB-CZ3 4.01Å; F214-W226 HydrophobicContact CD1-CB 3.69Å; F214-W226 HydrophobicContact CD1-CD2 4.25Å; F214-W226 AromaticContact CD1-CG 3.85Å; F214-W226 HydrophobicContact CD1-CG 3.85Å; F214-W226 HydrophobicContact CD2-CB 4.07Å; F214-W226 AromaticContact CD2-CD2 3.89Å; F214-W226 HydrophobicContact CD2-CD2 3.89Å; F214-W226 AromaticContact CD2-CE3 3.45Å; F214-W226 HydrophobicContact CD2-CE3 3.45Å; F214-W226 VanDerWaalsContact CD2-CE3 3.45Å; F214-W226 HydrophobicContact CD2-CG 4.18Å; F214-W226 HydrophobicContact CD2-CZ3 4.17Å; F214-W226 HydrophobicContact CE1-CB 3.72Å; F214-W226 HydrophobicContact CE1-CG 4.39Å; F214-W226 HydrophobicContact CE2-CB 4.08Å; F214-W226 HydrophobicContact CE2-CE3 4.25Å; F214-W226 HydrophobicContact CG-CB 3.87Å; F214-W226 AromaticContact CG-CD2 3.63Å; F214-W226 HydrophobicContact CG-CD2 3.63Å; F214-W226 AromaticContact CG-CE3 3.66Å; F214-W226 HydrophobicContact CG-CE3 3.66Å; F214-W226 AromaticContact CG-CG 3.73Å; F214-W226 HydrophobicContact CG-CG 3.73Å; F214-W226 HydrophobicContact CG-CZ3 4.42Å; F214-W226 HydrophobicContact CZ-CB 3.91Å; F214-N228 HydrophobicContact CZ-CB 4.26Å; F214-L258 HydrophobicContact CE2-CD2 3.93Å; F214-V265 HydrophobicContact CE2-CG1 3.92Å; F214-V265 HydrophobicContact CE2-CG2 4.19Å; F214-V265 HydrophobicContact CZ-CG1 4.14Å
215K97.4Very high96.4Very high110 Ų11059.2 Ų59.248%0.47832%0.317SS..Hα-helixtrans-55.3-45.6-175.7176.1155.8175.2470112.7P211 K212 L217 E218 D219P211-K215 WeakPolarHBondContact O-CA 3.21Å; P211-K215 WeakPolarHBondContact O-CB 3.3Å; P211-K215 PolarHBondContact O-N 3.1Å; K212-K215 WeakPolarHBondContact O-CB 3.14Å; K212-K215 PolarHBondContact O-N 3Å; K215-L217 VanDerWaalsContact C-N 3.3Å; K215-L217 PolarHBondContact O-N 3.41Å; K215-E218 PolarHBondContact O-N 2.9Å; K215-D219 WeakPolarHBondContact CE-OD2 3.27Å; K215-D219 WeakPolarHBondContact CG-OD2 3.34Å; K215-D219 IonicContact NZ-OD1 3.62Å; K215-D219 PolarHBondContact NZ-OD1 2.84Å; K215-D219 IonicContact NZ-OD2 3.82Å; K215-D219 PolarHBondContact NZ-OD2 2.97Å; K215-D219 WeakPolarHBondContact O-CB 3.48Å; K215-D219 PolarHBondContact O-N 2.68Å
216V97.4Very high96.4Very high45 Ų4559.5 Ų59.527%0.27332%0.317SS..Hα-helixtrans-62.3-40.7-179.7178.10000110.9N185 L188 F214 F220N185-V216 HydrophobicContact CB-CG1 4.36Å; L188-V216 HydrophobicContact CD1-CG1 3.93Å; F214-V216 VanDerWaalsContact C-N 3.31Å; F214-V216 PolarHBondContact O-N 3.23Å; V216-F220 VanDerWaalsContact O-CB 3.25Å; V216-F220 WeakPolarHBondContact O-CB 3.29Å; V216-F220 PolarHBondContact O-N 3.19Å; V216-F220 VanDerWaalsContact O-N 3.09Å
217L97.9Very high96.6Very high1 Ų157.3 Ų57.31%0.00530%0.303CS..Hα-helixtrans-65.8-43.8176.3-175.360.3000111.4L188 A199 V201 F214 K215 F220 R221 Q224L188-L217 HydrophobicContact CD1-CD1 4.22Å; L188-L217 HydrophobicContact CD2-CD1 4.29Å; A199-L217 HydrophobicContact CB-CD1 3.88Å; V201-L217 HydrophobicContact CG1-CB 4.12Å; V201-L217 HydrophobicContact CG1-CD1 4.15Å; V201-L217 HydrophobicContact CG1-CD2 4.36Å; V201-L217 HydrophobicContact CG1-CG 4.44Å; V201-L217 HydrophobicContact CG2-CD2 4.2Å; F214-L217 HydrophobicContact CD1-CD2 4.07Å; F214-L217 HydrophobicContact CE1-CD2 4.49Å; F214-L217 WeakPolarHBondContact O-CB 3.43Å; F214-L217 PolarHBondContact O-N 2.89Å; K215-L217 VanDerWaalsContact C-N 3.3Å; K215-L217 PolarHBondContact O-N 3.41Å; L217-F220 PolarHBondContact O-N 2.78Å; L217-R221 PolarHBondContact O-N 2.92Å; L217-Q224 VanDerWaalsContact CD1-NE2 3.32Å
218E97.5Very high96.8Very high39 Ų3951.9 Ų51.918%0.18227%0.27CS..Hα-helixtrans-63.8-44.1179.8-171.165.6178.900112.4F214 K215 F220 R221 Q222 W226 R264F214-E218 PolarHBondContact O-N 3.2Å; K215-E218 PolarHBondContact O-N 2.9Å; E218-F220 VanDerWaalsContact C-N 3.27Å; E218-F220 PolarHBondContact O-N 2.98Å; E218-R221 CarbonylContact O-C 3.59Å; E218-Q222 WeakPolarHBondContact O-CG 3.44Å; E218-Q222 PolarHBondContact O-N 3.23Å; E218-W226 HydrophobicContact CB-CZ2 4.29Å; E218-W226 HydrophobicContact CG-CZ2 4.31Å; E218-W226 PolarHBondContact OE2-NE1 3.39Å; E218-R264 VanDerWaalsContact CD-NH2 3.28Å; E218-R264 IonicContact OE1-CZ 3.79Å; E218-R264 IonicContact OE1-NH1 2.61Å; E218-R264 PolarHBondContact OE1-NH1 2.95Å; E218-R264 IonicContact OE1-NH2 3.44Å; E218-R264 PolarHBondContact OE1-NH2 2.95Å; E218-R264 VanDerWaalsContact OE1-NH2 3.08Å; E218-R264 IonicContact OE2-CZ 2.69Å; E218-R264 VanDerWaalsContact OE2-CZ 3.23Å; E218-R264 IonicContact OE2-NH1 2.71Å; E218-R264 PolarHBondContact OE2-NH1 3.43Å; E218-R264 IonicContact OE2-NH2 3.23Å; E218-R264 PolarHBondContact OE2-NH2 2.73Å
219D97.4Very high96.9Very high97 Ų9750.7 Ų50.752%0.51926%0.26SS..Hα-helixtrans-65.2-33.8177.3-65.8-19.8000111.1K215K215-D219 WeakPolarHBondContact CE-OD2 3.27Å; K215-D219 WeakPolarHBondContact CG-OD2 3.34Å; K215-D219 IonicContact NZ-OD1 3.62Å; K215-D219 PolarHBondContact NZ-OD1 2.84Å; K215-D219 IonicContact NZ-OD2 3.82Å; K215-D219 PolarHBondContact NZ-OD2 2.97Å; K215-D219 WeakPolarHBondContact O-CB 3.48Å; K215-D219 PolarHBondContact O-N 2.68Å
220F97.5Very high97Very high40 Ų4047.4 Ų47.418%0.17524%0.238CC..Hα-helixtrans-77.2-43.8179.4-178.2-104.7000113L188 K189 S192 A199 V216 L217 E218L188-F220 HydrophobicContact CB-CD1 3.92Å; L188-F220 HydrophobicContact CB-CD2 4.14Å; L188-F220 HydrophobicContact CB-CE1 3.96Å; L188-F220 HydrophobicContact CB-CE2 4.17Å; L188-F220 HydrophobicContact CB-CG 4.03Å; L188-F220 HydrophobicContact CB-CZ 4.08Å; L188-F220 HydrophobicContact CD1-CB 4Å; L188-F220 HydrophobicContact CD1-CD1 4.07Å; L188-F220 HydrophobicContact CD1-CG 4.05Å; L188-F220 HydrophobicContact CG-CD1 4.42Å; L188-F220 VanDerWaalsContact O-CZ 3.27Å; L188-F220 WeakPolarHBondContact O-CZ 3.29Å; K189-F220 HydrophobicContact CG-CE2 4.03Å; S192-F220 WeakPolarHBondContact O-CZ 3.44Å; A199-F220 HydrophobicContact CB-CD1 4.37Å; A199-F220 HydrophobicContact CB-CE1 4.28Å; V216-F220 VanDerWaalsContact O-CB 3.25Å; V216-F220 WeakPolarHBondContact O-CB 3.29Å; V216-F220 PolarHBondContact O-N 3.19Å; V216-F220 VanDerWaalsContact O-N 3.09Å; L217-F220 PolarHBondContact O-N 2.78Å; E218-F220 VanDerWaalsContact C-N 3.27Å; E218-F220 PolarHBondContact O-N 2.98Å
221R95.7Very high97.1Very high32 Ų3247 Ų4712%0.12124%0.235CC..SBendtrans-14097.4-178.3-71.7-91.2-175.8-95.9-7.3109.4S192 S193 D194 K195 A199 L217 E218 Q224S192-R221 PolarHBondContact O-NH2 3.05Å; S193-R221 PolarHBondContact O-NH2 3.22Å; S193-R221 VanDerWaalsContact O-NH2 3.12Å; D194-R221 PolarHBondContact O-NH2 3.34Å; K195-R221 VanDerWaalsContact CA-CZ 3.49Å; K195-R221 VanDerWaalsContact CA-NH2 3.29Å; K195-R221 VanDerWaalsContact CG-NH1 3.32Å; A199-R221 HydrophobicContact CB-CG 3.98Å; L217-R221 PolarHBondContact O-N 2.92Å; E218-R221 CarbonylContact O-C 3.59Å; R221-Q224 VanDerWaalsContact CB-CD 3.41Å; R221-Q224 HydrophobicContact CB-CG 4.14Å; R221-Q224 WeakPolarHBondContact O-CG 3.08Å
222Q95.2Very high97.1Very high140 Ų14046.1 Ų46.165%0.65423%0.225SC*.THydrogen-bonded Turntrans-72.5155.4178.8-64.4176.11.800111.7E218 Q224E218-Q222 WeakPolarHBondContact O-CG 3.44Å; E218-Q222 PolarHBondContact O-N 3.23Å; Q222-Q224 PolarHBondContact O-N 2.94Å; Q222-Q224 VanDerWaalsContact O-N 3.16Å
223N93Very high97.1Very high145 Ų14539.1 Ų39.178%0.77520%0.195SC*.THydrogen-bonded Turntrans62.617.4169.2-53.5-43.3000116.6
224Q95.2Very high97.2Very high23 Ų2338.1 Ų38.111%0.10719%0.189CC..SBendtrans-100.7162.917165.4174.424.300112L198 A199 L217 R221 Q222 R264L198-Q224 HydrophobicContact CD1-CB 3.81Å; L198-Q224 HydrophobicContact CD1-CG 4.18Å; A199-Q224 PolarHBondContact O-NE2 3.24Å; L217-Q224 VanDerWaalsContact CD1-NE2 3.32Å; R221-Q224 VanDerWaalsContact CB-CD 3.41Å; R221-Q224 HydrophobicContact CB-CG 4.14Å; R221-Q224 WeakPolarHBondContact O-CG 3.08Å; Q222-Q224 PolarHBondContact O-N 2.94Å; Q222-Q224 VanDerWaalsContact O-N 3.16Å; Q224-R264 PolarHBondContact O-NE 3.38Å; Q224-R264 PolarHBondContact O-NH2 2.88Å
225P96.2Very high97.1Very high59 Ų5943.3 Ų43.338%0.38321%0.209SC..  trans-54.5146.5168.9-24.434.8000112.2V227P225-V227 HydrophobicContact CB-CG2 4.16Å
226W97.8Very high97.1Very high19 Ų1939 Ų397%0.07219%0.19CC..EExtended strand (participates in β ladder)trans-89.3111.5171-74.4-3.6000107.8V210 F214 E218 Y261 R264 V265 N266V210-W226 HydrophobicContact CG1-CE3 4.39Å; V210-W226 HydrophobicContact CG1-CZ3 4.29Å; F214-W226 HydrophobicContact CB-CD2 3.5Å; F214-W226 HydrophobicContact CB-CE3 3.63Å; F214-W226 HydrophobicContact CB-CG 3.95Å; F214-W226 HydrophobicContact CB-CH2 4.26Å; F214-W226 HydrophobicContact CB-CZ2 4.14Å; F214-W226 HydrophobicContact CB-CZ3 4.01Å; F214-W226 HydrophobicContact CD1-CB 3.69Å; F214-W226 HydrophobicContact CD1-CD2 4.25Å; F214-W226 AromaticContact CD1-CG 3.85Å; F214-W226 HydrophobicContact CD1-CG 3.85Å; F214-W226 HydrophobicContact CD2-CB 4.07Å; F214-W226 AromaticContact CD2-CD2 3.89Å; F214-W226 HydrophobicContact CD2-CD2 3.89Å; F214-W226 AromaticContact CD2-CE3 3.45Å; F214-W226 HydrophobicContact CD2-CE3 3.45Å; F214-W226 VanDerWaalsContact CD2-CE3 3.45Å; F214-W226 HydrophobicContact CD2-CG 4.18Å; F214-W226 HydrophobicContact CD2-CZ3 4.17Å; F214-W226 HydrophobicContact CE1-CB 3.72Å; F214-W226 HydrophobicContact CE1-CG 4.39Å; F214-W226 HydrophobicContact CE2-CB 4.08Å; F214-W226 HydrophobicContact CE2-CE3 4.25Å; F214-W226 HydrophobicContact CG-CB 3.87Å; F214-W226 AromaticContact CG-CD2 3.63Å; F214-W226 HydrophobicContact CG-CD2 3.63Å; F214-W226 AromaticContact CG-CE3 3.66Å; F214-W226 HydrophobicContact CG-CE3 3.66Å; F214-W226 AromaticContact CG-CG 3.73Å; F214-W226 HydrophobicContact CG-CG 3.73Å; F214-W226 HydrophobicContact CG-CZ3 4.42Å; F214-W226 HydrophobicContact CZ-CB 3.91Å; E218-W226 HydrophobicContact CB-CZ2 4.29Å; E218-W226 HydrophobicContact CG-CZ2 4.31Å; E218-W226 PolarHBondContact OE2-NE1 3.39Å; W226-Y261 HydrophobicContact CE3-CE1 4.34Å; W226-Y261 HydrophobicContact CH2-CE1 4.26Å; W226-Y261 HydrophobicContact CZ3-CD1 4.06Å; W226-Y261 AromaticContact CZ3-CE1 3.53Å; W226-Y261 HydrophobicContact CZ3-CE1 3.53Å; W226-R264 HydrophobicContact CB-CG 4.47Å; W226-R264 HydrophobicContact CG-CG 4.33Å; W226-R264 PolarHBondContact N-O 2.74Å; W226-V265 HydrophobicContact CB-CG2 4.21Å; W226-V265 HydrophobicContact CE3-CG2 3.9Å; W226-V265 CarbonylContact O-C 3.41Å; W226-V265 WeakPolarHBondContact O-CA 3.1Å; W226-N266 PolarHBondContact O-N 3.4Å
227V98.5Very high97Very high2 Ų237.2 Ų37.21%0.01218%0.18CC..EExtended strand (participates in β ladder)trans-118.3120.7-177.7-176.90000108.5Y9 L198 T200 V201 P225 S229 N266Y9-V227 WeakPolarHBondContact OH-CG1 3.1Å; L198-V227 HydrophobicContact CD2-CG2 4.35Å; T200-V227 HydrophobicContact CG2-CB 3.59Å; T200-V227 HydrophobicContact CG2-CG1 3.89Å; T200-V227 HydrophobicContact CG2-CG2 4.1Å; V201-V227 PolarHBondContact N-O 2.82Å; V201-V227 VanDerWaalsContact N-O 3.1Å; P225-V227 HydrophobicContact CB-CG2 4.16Å; V227-S229 WeakPolarHBondContact CG1-OG 3.47Å; V227-N266 WeakPolarHBondContact CA-O 3.14Å; V227-N266 HydrophobicContact CG2-CB 4.26Å
228N98.7Very high96.9Very high0 Ų039 Ų390%019%0.191CC..EExtended strand (participates in β ladder)trans-90.5102.1159.8-174.1-9.3000108.3V201 F203 F214 E230 Y231 N266 V267 N268V201-N228 CarbonylContact O-C 3.55Å; V201-N228 VanDerWaalsContact O-CA 3.23Å; V201-N228 WeakPolarHBondContact O-CA 3.38Å; V201-N228 PolarHBondContact O-OD1 2.89Å; F203-N228 VanDerWaalsContact CD2-ND2 3.3Å; F203-N228 WeakPolarHBondContact CD2-ND2 3.23Å; F203-N228 HydrophobicContact CE1-CB 3.99Å; F203-N228 WeakPolarHBondContact CE2-ND2 3.46Å; F203-N228 HydrophobicContact CZ-CB 3.93Å; F203-N228 WeakPolarHBondContact CZ-ND2 3.32Å; F203-N228 PolarHBondContact N-OD1 3.26Å; F203-N228 PolarHBondContact O-ND2 3.06Å; F214-N228 HydrophobicContact CZ-CB 4.26Å; N228-E230 PolarHBondContact OD1-N 3.47Å; N228-E230 PolarHBondContact OD1-O 3.11Å; N228-Y231 WeakPolarHBondContact ND2-CD2 3.41Å; N228-Y231 PolarHBondContact OD1-N 2.77Å; N228-N266 PolarHBondContact N-O 2.8Å; N228-V267 HydrophobicContact CB-CG2 4.46Å; N228-V267 CarbonylContact O-C 3.37Å; N228-V267 WeakPolarHBondContact O-CA 3.27Å; N228-N268 PolarHBondContact O-N 3.42Å
229S98.5Very high96.8Very high0 Ų038.1 Ų38.10%019%0.186CC..EExtended strand (participates in β ladder)trans-82.2-21.3-173.6-720000112.8Q40 R80 S180 T200 V201 V227 N268Q40-S229 PolarHBondContact NE2-O 3.25Å; R80-S229 VanDerWaalsContact NH2-CB 3.34Å; R80-S229 PolarHBondContact NH2-O 3.4Å; S180-S229 WeakPolarHBondContact OG-CB 3.48Å; T200-S229 WeakPolarHBondContact CB-OG 3.05Å; T200-S229 WeakPolarHBondContact OG1-CB 3.44Å; T200-S229 PolarHBondContact OG1-OG 3.12Å; V201-S229 PolarHBondContact O-N 3Å; V227-S229 WeakPolarHBondContact CG1-OG 3.47Å; S229-N268 WeakPolarHBondContact O-CB 3.45Å; S229-N268 PolarHBondContact O-ND2 3.45Å
230E98.6Very high96.6Very high7 Ų736 Ų363%0.03319%0.186CC..EExtended strand (participates in β ladder)trans-136.193.7170.2-60.1-177.1-175.400110.6Y42 R80 N202 F203 N228 Y232 Y270Y42-E230 PolarHBondContact OH-OE1 3.08Å; Y42-E230 VanDerWaalsContact OH-OE1 3.11Å; R80-E230 IonicContact CZ-OE1 2.97Å; R80-E230 IonicContact NH1-OE1 2.84Å; R80-E230 PolarHBondContact NH1-OE1 2.85Å; R80-E230 IonicContact NH2-OE1 3.64Å; R80-E230 PolarHBondContact NH2-OE1 2.92Å; N202-E230 HydrophobicContact CB-CB 3.94Å; N202-E230 VanDerWaalsContact ND2-CD 3.31Å; N202-E230 PolarHBondContact ND2-OE2 3.5Å; N202-E230 PolarHBondContact OD1-N 3.43Å; F203-E230 CarbonylContact C-O 3.58Å; F203-E230 PolarHBondContact N-O 3.45Å; N228-E230 PolarHBondContact OD1-N 3.47Å; N228-E230 PolarHBondContact OD1-O 3.11Å; E230-Y232 HydrophobicContact CB-CD1 4.22Å; E230-Y232 HydrophobicContact CB-CE1 3.53Å; E230-Y232 HydrophobicContact CB-CE2 4.48Å; E230-Y232 HydrophobicContact CG-CE1 4.35Å; E230-Y232 PolarHBondContact O-N 2.98Å; E230-Y232 WeakPolarHBondContact OE2-CE1 3.44Å; E230-Y232 VanDerWaalsContact OE2-CZ 3.24Å; E230-Y232 PolarHBondContact OE2-OH 3.26Å; E230-Y270 HydrophobicContact CB-CG 4.37Å; E230-Y270 HydrophobicContact CG-CD2 4.15Å; E230-Y270 HydrophobicContact CG-CG 4.18Å
231Y98.6Very high96.5Very high1 Ų135.3 Ų35.30%0.00419%0.191CC..EExtended strand (participates in β ladder)trans-87.898168-176.5-104.3000109.6F203 P205 N228 V233 A251 G254 L255 L258 V267 N268 M269 Y270F203-Y231 WeakPolarHBondContact O-CA 3.27Å; P205-Y231 WeakPolarHBondContact CA-OH 3.13Å; P205-Y231 HydrophobicContact CB-CE2 4.33Å; P205-Y231 WeakPolarHBondContact CB-OH 3.22Å; P205-Y231 HydrophobicContact CG-CE1 4.17Å; P205-Y231 HydrophobicContact CG-CE2 4.16Å; P205-Y231 VanDerWaalsContact CG-OH 3.26Å; P205-Y231 WeakPolarHBondContact CG-OH 3.25Å; N228-Y231 WeakPolarHBondContact ND2-CD2 3.41Å; N228-Y231 PolarHBondContact OD1-N 2.77Å; Y231-V233 HydrophobicContact CD1-CG1 3.55Å; Y231-V233 HydrophobicContact CE1-CG1 3.72Å; Y231-V233 PolarHBondContact O-N 3.36Å; Y231-A251 WeakPolarHBondContact CE1-O 3.19Å; Y231-A251 PolarHBondContact OH-O 3.2Å; Y231-G254 VanDerWaalsContact OH-C 3.32Å; Y231-G254 WeakPolarHBondContact OH-CA 3.31Å; Y231-L255 HydrophobicContact CE1-CB 3.87Å; Y231-L255 PolarHBondContact OH-N 3.04Å; Y231-L258 HydrophobicContact CD2-CD1 3.81Å; Y231-L258 HydrophobicContact CE2-CD1 3.82Å; Y231-V267 HydrophobicContact CG-CG1 4Å; Y231-N268 VanDerWaalsContact CB-O 3.3Å; Y231-N268 WeakPolarHBondContact CB-O 3.46Å; Y231-N268 PolarHBondContact N-O 3.47Å; Y231-M269 HydrophobicContact CD1-CG 4.05Å; Y231-Y270 PolarHBondContact O-N 2.68Å
232Y97.8Very high96.4Very high37 Ų3740.4 Ų40.415%0.14522%0.221CC..EExtended strand (participates in β ladder)trans-67.892.4-173.7-55.1-60.1000113E148 N202 P205 E230 G234 W235 Y270E148-Y232 PolarHBondContact OE1-OH 2.67Å; N202-Y232 HydrophobicContact CB-CE2 4.28Å; N202-Y232 WeakPolarHBondContact CB-OH 3.49Å; P205-Y232 WeakPolarHBondContact CD-O 3.45Å; E230-Y232 HydrophobicContact CB-CD1 4.22Å; E230-Y232 HydrophobicContact CB-CE1 3.53Å; E230-Y232 HydrophobicContact CB-CE2 4.48Å; E230-Y232 HydrophobicContact CG-CE1 4.35Å; E230-Y232 PolarHBondContact O-N 2.98Å; E230-Y232 WeakPolarHBondContact OE2-CE1 3.44Å; E230-Y232 VanDerWaalsContact OE2-CZ 3.24Å; E230-Y232 PolarHBondContact OE2-OH 3.26Å; Y232-G234 PolarHBondContact O-N 3.42Å; Y232-W235 HydrophobicContact CD1-CE3 4.5Å; Y232-W235 AromaticContact CD1-CZ3 3.91Å; Y232-W235 HydrophobicContact CD1-CZ3 3.91Å; Y232-W235 HydrophobicContact CD2-CZ3 4.06Å; Y232-W235 HydrophobicContact CE1-CZ3 4.27Å; Y232-W235 HydrophobicContact CE2-CZ3 4.42Å; Y232-W235 HydrophobicContact CG-CE3 4.4Å; Y232-W235 AromaticContact CG-CZ3 3.8Å; Y232-W235 HydrophobicContact CG-CZ3 3.8Å; Y232-Y270 VanDerWaalsContact CA-O 3.28Å; Y232-Y270 WeakPolarHBondContact CA-O 3.36Å; Y232-Y270 HydrophobicContact CD1-CD1 4.18Å; Y232-Y270 HydrophobicContact CE1-CD1 4.21Å
233V97Very high96.5Very high1 Ų135.1 Ų35.11%0.00620%0.196CC..SBendtrans-81.9-4.4179-63.90000113.4Y231 T246 M269 Y270 M271 P299 K309Y231-V233 HydrophobicContact CD1-CG1 3.55Å; Y231-V233 HydrophobicContact CE1-CG1 3.72Å; Y231-V233 PolarHBondContact O-N 3.36Å; V233-T246 WeakPolarHBondContact O-CB 3.45Å; V233-T246 WeakPolarHBondContact O-CG2 3.45Å; V233-M269 HydrophobicContact CG1-CB 4.04Å; V233-M269 HydrophobicContact CG1-CG 3.91Å; V233-Y270 PolarHBondContact N-O 3.01Å; V233-Y270 VanDerWaalsContact N-O 3.17Å; V233-M271 WeakPolarHBondContact CG2-O 3.3Å; V233-P299 HydrophobicContact CG2-CG 4.27Å; V233-K309 HydrophobicContact CB-CD 4.39Å; V233-K309 PolarHBondContact O-NZ 3.22Å
234G97.2Very high96.6Very high2 Ų231.4 Ų31.42%0.02117%0.174CC..SBendtrans-169.1-164.7-177.100000109.5Y232 T246 Y296Y232-G234 PolarHBondContact O-N 3.42Å; G234-T246 WeakPolarHBondContact CA-OG1 3.4Å; G234-Y296 CarbonylContact C-O 3.58Å; G234-Y296 WeakPolarHBondContact CA-O 3.33Å; G234-Y296 WeakPolarHBondContact O-CE1 3.47Å
235W97Very high96.6Very high109 Ų10938 Ų3841%0.41320%0.202SC..  trans-153.1157.7-178.9-154.1-104.4000111.6Y232 H244 Y296Y232-W235 HydrophobicContact CD1-CE3 4.5Å; Y232-W235 AromaticContact CD1-CZ3 3.91Å; Y232-W235 HydrophobicContact CD1-CZ3 3.91Å; Y232-W235 HydrophobicContact CD2-CZ3 4.06Å; Y232-W235 HydrophobicContact CE1-CZ3 4.27Å; Y232-W235 HydrophobicContact CE2-CZ3 4.42Å; Y232-W235 HydrophobicContact CG-CE3 4.4Å; Y232-W235 AromaticContact CG-CZ3 3.8Å; Y232-W235 HydrophobicContact CG-CZ3 3.8Å; W235-H244 HydrophobicContact CB-CB 3.83Å; W235-H244 AromaticContact CD1-CD2 3.8Å; W235-H244 AromaticContact CD1-CE1 3.91Å; W235-H244 AromaticContact CD1-NE2 3.64Å; W235-Y296 VanDerWaalsContact CA-CE1 3.47Å; W235-Y296 PolarHBondContact N-O 3.3Å; W235-Y296 VanDerWaalsContact N-O 3.07Å; W235-Y296 CarbonylContact O-C 3.14Å; W235-Y296 VanDerWaalsContact O-CA 3.26Å; W235-Y296 WeakPolarHBondContact O-CA 3.42Å
236L95.5Very high96.6Very high19 Ų1936.4 Ų36.410%0.09919%0.191CC..  trans-71.3162.317573.9136.2000112.7E88 V238 H244 S290 Y294 Y296E88-L236 HydrophobicContact CB-CD1 4.12Å; E88-L236 HydrophobicContact CG-CD1 3.85Å; E88-L236 HydrophobicContact CG-CD2 3.78Å; E88-L236 HydrophobicContact CG-CG 4.32Å; L236-V238 HydrophobicContact CD1-CG1 3.89Å; L236-H244 PolarHBondContact O-CE1 2.8Å; L236-H244 VanDerWaalsContact O-CE1 3.24Å; L236-H244 PolarHBondContact O-ND1 3.2Å; L236-S290 WeakPolarHBondContact CD1-OG 3.44Å; L236-Y294 HydrophobicContact CB-CE2 4.03Å; L236-Y296 HydrophobicContact CB-CD2 3.92Å; L236-Y296 HydrophobicContact CB-CE2 3.68Å; L236-Y296 HydrophobicContact CD2-CE2 4.32Å
237D96.5Very high96.6Very high9 Ų939.6 Ų39.65%0.04821%0.21CC..  trans-112150.2171.3-65.9-29000111.9H243 H244 I291 P544 W588D237-H243 WeakPolarHBondContact OD1-CA 3.32Å; D237-H243 IonicContact OD1-ND1 2.87Å; D237-H243 IonicContact OD2-CE1 2.59Å; D237-H243 IonicContact OD2-CG 3.88Å; D237-H243 IonicContact OD2-ND1 3.57Å; D237-H243 PolarHBondContact OD2-ND1 2.7Å; D237-H244 IonicContact OD1-CE1 2.74Å; D237-H244 IonicContact OD1-CG 2.92Å; D237-H244 PolarHBondContact OD1-N 3.24Å; D237-H244 IonicContact OD1-ND1 3.28Å; D237-H244 PolarHBondContact OD1-ND1 3.38Å; D237-I291 HydrophobicContact CB-CD1 3.54Å; D237-I291 HydrophobicContact CB-CG1 3.88Å; D237-I291 PolarHBondContact O-N 3.09Å; D237-P544 HydrophobicContact CB-CG 3.86Å; D237-W588 WeakPolarHBondContact OD2-CZ3 3.29Å
238V96Very high96.5Very high39 Ų3940.6 Ų40.624%0.23622%0.217CC..BIsolated β-bridgetrans-128156.5177.3-62.60000110L236 G240 G241 E288 S289 I291 P544L236-V238 HydrophobicContact CD1-CG1 3.89Å; V238-G240 PolarHBondContact O-N 2.68Å; V238-G241 PolarHBondContact O-N 2.95Å; V238-G241 VanDerWaalsContact O-N 3.14Å; V238-E288 HydrophobicContact CB-CB 4.4Å; V238-S289 WeakPolarHBondContact CA-O 3.42Å; V238-I291 VanDerWaalsContact C-CG2 3.47Å; V238-P544 WeakPolarHBondContact O-CD 3.31Å
239W95Very high96.5Very high19 Ų1944.3 Ų44.37%0.07223%0.234CC..THydrogen-bonded Turntrans-58.3131.6178.1-64.1107.8000110.9G241 E288 S289 I291 R537 D539 G543W239-G241 PolarHBondContact O-N 2.77Å; W239-E288 HydrophobicContact CB-CB 4.48Å; W239-E288 VanDerWaalsContact O-CB 3.28Å; W239-E288 WeakPolarHBondContact O-CB 3.13Å; W239-E288 VanDerWaalsContact O-CG 3.31Å; W239-E288 WeakPolarHBondContact O-CG 3.06Å; W239-S289 VanDerWaalsContact CD1-O 3.29Å; W239-S289 PolarHBondContact N-O 2.69Å; W239-S289 VanDerWaalsContact N-O 3.14Å; W239-I291 HydrophobicContact CD2-CB 4.31Å; W239-I291 HydrophobicContact CD2-CG2 3.52Å; W239-I291 HydrophobicContact CE3-CG2 3.7Å; W239-I291 HydrophobicContact CG-CG2 3.92Å; W239-I291 HydrophobicContact CH2-CB 4.06Å; W239-I291 HydrophobicContact CH2-CG2 4.11Å; W239-I291 HydrophobicContact CZ2-CB 3.84Å; W239-I291 HydrophobicContact CZ2-CG2 3.99Å; W239-I291 HydrophobicContact CZ3-CB 4.41Å; W239-I291 HydrophobicContact CZ3-CG2 3.99Å; W239-R537 HydrophobicContact CZ2-CB 4.16Å; W239-D539 HydrophobicContact CD2-CB 4.28Å; W239-D539 HydrophobicContact CE3-CB 3.66Å; W239-D539 HydrophobicContact CZ3-CB 3.84Å; W239-G543 WeakPolarHBondContact CA-O 3.37Å; W239-G543 VanDerWaalsContact CE3-O 3.28Å
240G94.2Very high96.5Very high52 Ų5249.8 Ų49.854%0.53625%0.254SS..THydrogen-bonded Turntrans76.4-1.617900000115.3V238 G543V238-G240 PolarHBondContact O-N 2.68Å; G240-G543 PolarHBondContact N-O 2.98Å
241G94.3Very high96.4Very high27 Ų2749.6 Ų49.628%0.27825%0.254SS..SBendtrans-85.5175.3169.500000113V238 W239 P544V238-G241 PolarHBondContact O-N 2.95Å; V238-G241 VanDerWaalsContact O-N 3.14Å; W239-G241 PolarHBondContact O-N 2.77Å; G241-P544 WeakPolarHBondContact O-CD 3.15Å
242D94.5Very high96.4Very high139 Ų13950.1 Ų50.174%0.74326%0.257SS*.  trans-74.4152.5170.4-64.4-39.3000110.8H244D242-H244 PolarHBondContact O-N 3.3Å; D242-H244 PolarHBondContact O-ND1 3.21Å
243H96.6Very high96.4Very high28 Ų2852 Ų5213%0.1327%0.27CS..  trans-74.2114.9165.9176.946.3000109.6D237 K245 P544 W588D237-H243 WeakPolarHBondContact OD1-CA 3.32Å; D237-H243 IonicContact OD1-ND1 2.87Å; D237-H243 IonicContact OD2-CE1 2.59Å; D237-H243 IonicContact OD2-CG 3.88Å; D237-H243 IonicContact OD2-ND1 3.57Å; D237-H243 PolarHBondContact OD2-ND1 2.7Å; H243-K245 WeakPolarHBondContact CD2-CE 3.42Å; H243-P544 HydrophobicContact CB-CB 3.85Å; H243-P544 HydrophobicContact CB-CG 4.32Å; H243-W588 HydrophobicContact CB-CB 4.28Å; H243-W588 HydrophobicContact CB-CD2 4.37Å; H243-W588 HydrophobicContact CB-CE3 4.17Å; H243-W588 HydrophobicContact CB-CG 4.43Å; H243-W588 AromaticContact CD2-CD1 3.7Å; H243-W588 AromaticContact CD2-CD2 3.73Å; H243-W588 AromaticContact CD2-CG 3.53Å; H243-W588 AromaticContact CD2-NE1 3.97Å; H243-W588 AromaticContact CE1-CD2 3.68Å; H243-W588 AromaticContact CE1-CE2 3.39Å; H243-W588 AromaticContact CE1-CH2 3.87Å; H243-W588 AromaticContact CE1-CZ2 3.53Å; H243-W588 AromaticContact CE1-NE1 3.75Å; H243-W588 AromaticContact CG-CD2 3.67Å; H243-W588 AromaticContact CG-CE3 3.76Å; H243-W588 AromaticContact CG-CG 3.85Å; H243-W588 AromaticContact ND1-CD2 3.61Å; H243-W588 AromaticContact ND1-CE2 3.79Å; H243-W588 AromaticContact ND1-CE3 3.55Å; H243-W588 AromaticContact ND1-CH2 3.88Å; H243-W588 AromaticContact ND1-CZ2 3.95Å; H243-W588 AromaticContact ND1-CZ3 3.68Å; H243-W588 AromaticContact NE2-CD1 3.61Å; H243-W588 AromaticContact NE2-CD2 3.76Å; H243-W588 AromaticContact NE2-CE2 3.55Å; H243-W588 AromaticContact NE2-CG 3.81Å; H243-W588 AromaticContact NE2-NE1 3.42Å; H243-W588 PolarHBondContact NE2-NE1 3.35Å
244H95.6Very high96.4Very high68 Ų6852.1 Ų52.132%0.31527%0.272SS..  trans-69.7134.7-176.1-68.479.4000111.6W235 L236 D237 D242 D297W235-H244 HydrophobicContact CB-CB 3.83Å; W235-H244 AromaticContact CD1-CD2 3.8Å; W235-H244 AromaticContact CD1-CE1 3.91Å; W235-H244 AromaticContact CD1-NE2 3.64Å; L236-H244 PolarHBondContact O-CE1 2.8Å; L236-H244 VanDerWaalsContact O-CE1 3.24Å; L236-H244 PolarHBondContact O-ND1 3.2Å; D237-H244 IonicContact OD1-CE1 2.74Å; D237-H244 IonicContact OD1-CG 2.92Å; D237-H244 PolarHBondContact OD1-N 3.24Å; D237-H244 IonicContact OD1-ND1 3.28Å; D237-H244 PolarHBondContact OD1-ND1 3.38Å; D242-H244 PolarHBondContact O-N 3.3Å; D242-H244 PolarHBondContact O-ND1 3.21Å; H244-D297 WeakPolarHBondContact O-CB 3.17Å
245K95.3Very high96.5Very high162 Ų16252.1 Ų52.170%0.70427%0.271SS*.  trans-134.9128173.2-63.8-179.4-173.4173.70109.5H243 D297H243-K245 WeakPolarHBondContact CD2-CE 3.42Å; K245-D297 WeakPolarHBondContact CA-OD2 3.48Å
246T95.8Very high96.5Very high25 Ų2549.4 Ų49.415%0.15327%0.265CS..  trans-109.1126.7175.3-65.70000109.3V233 G234 P248 W250 A251 D297 K309V233-T246 WeakPolarHBondContact O-CB 3.45Å; V233-T246 WeakPolarHBondContact O-CG2 3.45Å; G234-T246 WeakPolarHBondContact CA-OG1 3.4Å; T246-P248 WeakPolarHBondContact O-CD 3.25Å; T246-W250 HydrophobicContact CG2-CE3 3.9Å; T246-W250 HydrophobicContact CG2-CZ3 3.98Å; T246-A251 HydrophobicContact CG2-CB 4.12Å; T246-D297 PolarHBondContact N-OD2 3.1Å; T246-K309 PolarHBondContact O-NZ 3.17Å
247N97.2Very high96.6Very high85 Ų8552 Ų5246%0.45527%0.273SS..  trans-55.8121.5178.3178.1-70.2000110.6E249 W250 A251N247-E249 PolarHBondContact O-N 3.28Å; N247-E249 WeakPolarHBondContact OD1-CA 3.3Å; N247-E249 VanDerWaalsContact OD1-CB 3.32Å; N247-E249 WeakPolarHBondContact OD1-CB 3.48Å; N247-E249 PolarHBondContact OD1-N 2.89Å; N247-E249 PolarHBondContact OD1-OE2 2.9Å; N247-W250 HydrophobicContact CB-CB 4.06Å; N247-W250 PolarHBondContact O-N 2.91Å; N247-W250 PolarHBondContact OD1-N 3.09Å; N247-A251 PolarHBondContact O-N 3.17Å; N247-A251 VanDerWaalsContact O-N 3.12Å
248P97.8Very high96.7Very high24 Ų2452 Ų5216%0.15627%0.273CS..Hα-helixtrans-60.9-41.2-177.4-27.937000114.1T246 W250 A251 V252 K309 I312T246-P248 WeakPolarHBondContact O-CD 3.25Å; P248-W250 PolarHBondContact O-N 2.98Å; P248-A251 PolarHBondContact O-N 3.4Å; P248-V252 WeakPolarHBondContact O-CB 3.36Å; P248-V252 VanDerWaalsContact O-CG2 3.29Å; P248-V252 WeakPolarHBondContact O-CG2 3.48Å; P248-V252 PolarHBondContact O-N 3.04Å; P248-K309 HydrophobicContact CB-CB 4.13Å; P248-K309 HydrophobicContact CB-CG 4.21Å; P248-K309 HydrophobicContact CG-CB 4.24Å; P248-I312 HydrophobicContact CB-CD1 3.87Å
249E97.9Very high96.8Very high77 Ų7750.1 Ų50.136%0.3626%0.262SS..Hα-helixtrans-61.6-44.4178.5-72.958.4-139.300111.5N247 V252 D253 R308 I312N247-E249 PolarHBondContact O-N 3.28Å; N247-E249 WeakPolarHBondContact OD1-CA 3.3Å; N247-E249 VanDerWaalsContact OD1-CB 3.32Å; N247-E249 WeakPolarHBondContact OD1-CB 3.48Å; N247-E249 PolarHBondContact OD1-N 2.89Å; N247-E249 PolarHBondContact OD1-OE2 2.9Å; E249-V252 PolarHBondContact O-N 3.35Å; E249-D253 VanDerWaalsContact O-CB 3.3Å; E249-D253 WeakPolarHBondContact O-CB 3.35Å; E249-D253 PolarHBondContact O-N 2.9Å; E249-R308 IonicContact OE1-CZ 2.83Å; E249-R308 IonicContact OE1-NH1 3.47Å; E249-R308 PolarHBondContact OE1-NH1 3.04Å; E249-R308 IonicContact OE1-NH2 2.68Å; E249-R308 PolarHBondContact OE1-NH2 3.22Å; E249-R308 IonicContact OE2-CZ 2.8Å; E249-R308 IonicContact OE2-NH1 3.49Å; E249-R308 PolarHBondContact OE2-NH1 2.83Å; E249-R308 IonicContact OE2-NH2 2.7Å; E249-I312 VanDerWaalsContact OE1-CD1 3.27Å; E249-I312 WeakPolarHBondContact OE1-CD1 3.37Å
250W97.6Very high96.8Very high115 Ų11552 Ų5244%0.43628%0.278SS..Hα-helixtrans-64.9-43.8-179.5174.149.2000111.9P205 T246 N247 P248 G254P205-W250 HydrophobicContact CB-CD2 3.86Å; P205-W250 HydrophobicContact CB-CE3 4.24Å; P205-W250 HydrophobicContact CB-CG 4.36Å; P205-W250 HydrophobicContact CB-CH2 4.18Å; P205-W250 HydrophobicContact CB-CZ2 3.79Å; P205-W250 HydrophobicContact CB-CZ3 4.39Å; P205-W250 HydrophobicContact CG-CE3 4.46Å; P205-W250 HydrophobicContact CG-CZ3 4.46Å; P205-W250 WeakPolarHBondContact O-CZ2 3.38Å; T246-W250 HydrophobicContact CG2-CE3 3.9Å; T246-W250 HydrophobicContact CG2-CZ3 3.98Å; N247-W250 HydrophobicContact CB-CB 4.06Å; N247-W250 PolarHBondContact O-N 2.91Å; N247-W250 PolarHBondContact OD1-N 3.09Å; P248-W250 PolarHBondContact O-N 2.98Å; W250-G254 PolarHBondContact O-N 3.34Å
251A97.8Very high97Very high3 Ų355.1 Ų55.13%0.02527%0.274CS..Hα-helixtrans-64.2-39.5174.700000112P205 Y231 T246 N247 P248 L255P205-A251 HydrophobicContact CG-CB 3.98Å; Y231-A251 WeakPolarHBondContact CE1-O 3.19Å; Y231-A251 PolarHBondContact OH-O 3.2Å; T246-A251 HydrophobicContact CG2-CB 4.12Å; N247-A251 PolarHBondContact O-N 3.17Å; N247-A251 VanDerWaalsContact O-N 3.12Å; P248-A251 PolarHBondContact O-N 3.4Å; A251-L255 WeakPolarHBondContact O-CB 3.23Å; A251-L255 PolarHBondContact O-N 2.63Å; A251-L255 VanDerWaalsContact O-N 3.08Å
252V98.2Very high97Very high12 Ų1256.2 Ų56.27%0.07328%0.278CS..Hα-helixtrans-75-36178.9178.60000112.3P248 E249 L255 N256 I312 I313 L316P248-V252 WeakPolarHBondContact O-CB 3.36Å; P248-V252 VanDerWaalsContact O-CG2 3.29Å; P248-V252 WeakPolarHBondContact O-CG2 3.48Å; P248-V252 PolarHBondContact O-N 3.04Å; E249-V252 PolarHBondContact O-N 3.35Å; V252-L255 PolarHBondContact O-N 2.59Å; V252-N256 VanDerWaalsContact O-CB 3.29Å; V252-N256 WeakPolarHBondContact O-CB 3.27Å; V252-N256 PolarHBondContact O-N 3.45Å; V252-I312 HydrophobicContact CB-CG2 3.95Å; V252-I312 HydrophobicContact CG1-CG2 3.89Å; V252-I312 HydrophobicContact CG2-CB 4.1Å; V252-I312 HydrophobicContact CG2-CG2 3.77Å; V252-I313 HydrophobicContact CG2-CG1 3.6Å; V252-L316 HydrophobicContact CG1-CB 4Å; V252-L316 HydrophobicContact CG1-CD2 3.63Å; V252-L316 HydrophobicContact CG1-CG 4.37Å
253D97.8Very high97Very high77 Ų7754.2 Ų54.241%0.41227%0.265SS..Hα-helixtrans-63.2-46.8175.4179.667.3000111.3E249 L255 N256 R257E249-D253 VanDerWaalsContact O-CB 3.3Å; E249-D253 WeakPolarHBondContact O-CB 3.35Å; E249-D253 PolarHBondContact O-N 2.9Å; D253-L255 PolarHBondContact O-N 3.47Å; D253-N256 PolarHBondContact O-N 2.95Å; D253-R257 VanDerWaalsContact O-CG 3.31Å; D253-R257 WeakPolarHBondContact O-CG 3.33Å; D253-R257 PolarHBondContact O-N 3.07Å; D253-R257 WeakPolarHBondContact OD2-CD 3.39Å
254G97.8Very high96.9Very high4 Ų456.2 Ų56.24%0.04127%0.272CS..Hα-helixtrans-59.1-46.1174.900000112Y231 W250 R257 L258Y231-G254 VanDerWaalsContact OH-C 3.32Å; Y231-G254 WeakPolarHBondContact OH-CA 3.31Å; W250-G254 PolarHBondContact O-N 3.34Å; G254-R257 PolarHBondContact O-N 3.4Å; G254-L258 WeakPolarHBondContact O-CG 3.24Å; G254-L258 PolarHBondContact O-N 2.58Å; G254-L258 VanDerWaalsContact O-N 3.15Å
255L98.4Very high97Very high1 Ų153 Ų531%0.00526%0.257CS..Hα-helixtrans-58.5-50.1175.4176.862.6000111.2Y231 A251 V252 D253 R257 L258 I259 V267 M269 L316Y231-L255 HydrophobicContact CE1-CB 3.87Å; Y231-L255 PolarHBondContact OH-N 3.04Å; A251-L255 WeakPolarHBondContact O-CB 3.23Å; A251-L255 PolarHBondContact O-N 2.63Å; A251-L255 VanDerWaalsContact O-N 3.08Å; V252-L255 PolarHBondContact O-N 2.59Å; D253-L255 PolarHBondContact O-N 3.47Å; L255-R257 VanDerWaalsContact C-N 3.3Å; L255-R257 PolarHBondContact O-N 3.35Å; L255-L258 WeakPolarHBondContact O-CB 3.02Å; L255-L258 PolarHBondContact O-N 3.49Å; L255-L258 VanDerWaalsContact O-N 3.16Å; L255-I259 HydrophobicContact CD1-CG2 4Å; L255-I259 HydrophobicContact CG-CD1 4.31Å; L255-I259 WeakPolarHBondContact O-CG1 3.24Å; L255-I259 PolarHBondContact O-N 2.89Å; L255-V267 HydrophobicContact CD1-CB 4.12Å; L255-V267 HydrophobicContact CD1-CG1 3.69Å; L255-V267 HydrophobicContact CD1-CG2 4.45Å; L255-M269 HydrophobicContact CD2-CE 4.46Å; L255-M269 HydrophobicContact CD2-CG 4.39Å; L255-M269 HydrophobicContact CD2-SD 3.62Å; L255-L316 HydrophobicContact CB-CD2 4.49Å; L255-L316 HydrophobicContact CD2-CD2 4.04Å; L255-L316 HydrophobicContact CG-CD2 4.12Å
256N97.9Very high97.1Very high53 Ų5345.8 Ų45.828%0.28323%0.226SC..Hα-helixtrans-57.3-43.3179.8-178.136.4000111.6V252 D253 L258 S260 L316V252-N256 VanDerWaalsContact O-CB 3.29Å; V252-N256 WeakPolarHBondContact O-CB 3.27Å; V252-N256 PolarHBondContact O-N 3.45Å; D253-N256 PolarHBondContact O-N 2.95Å; N256-L258 VanDerWaalsContact C-N 3.35Å; N256-L258 PolarHBondContact O-N 3.25Å; N256-S260 WeakPolarHBondContact O-CB 3.34Å; N256-S260 PolarHBondContact O-N 3.2Å; N256-S260 PolarHBondContact O-OG 3.43Å; N256-S260 PolarHBondContact OD1-OG 3.46Å; N256-L316 HydrophobicContact CB-CD1 3.8Å; N256-L316 HydrophobicContact CB-CD2 3.83Å; N256-L316 VanDerWaalsContact OD1-CD1 3.29Å; N256-L316 WeakPolarHBondContact OD1-CD1 3.47Å
257R97.6Very high97.2Very high73 Ų7344.6 Ų44.628%0.27522%0.218SC..Hα-helixtrans-63-40.3178.5-72.8173.163-129.9-4.2112.1T206 T207 A208 V210 D253 G254 L255 Y261T206-R257 PolarHBondContact O-NH1 3.03Å; T207-R257 PolarHBondContact O-NH1 2.87Å; T207-R257 PolarHBondContact O-NH2 3.05Å; A208-R257 PolarHBondContact O-NH2 3.14Å; V210-R257 WeakPolarHBondContact CG2-O 3.27Å; D253-R257 VanDerWaalsContact O-CG 3.31Å; D253-R257 WeakPolarHBondContact O-CG 3.33Å; D253-R257 PolarHBondContact O-N 3.07Å; D253-R257 WeakPolarHBondContact OD2-CD 3.39Å; G254-R257 PolarHBondContact O-N 3.4Å; L255-R257 VanDerWaalsContact C-N 3.3Å; L255-R257 PolarHBondContact O-N 3.35Å; R257-Y261 WeakPolarHBondContact O-CB 3.3Å; R257-Y261 PolarHBondContact O-N 2.87Å
258L98Very high97.3Very high8 Ų840.5 Ų40.54%0.04220%0.197CC..Hα-helixtrans-63.7-57.1175.9-67.9172.4000111.4F203 V210 V213 F214 Y231 G254 L255 N256 S260 Y261 V265 V267F203-L258 HydrophobicContact CE2-CD1 3.9Å; F203-L258 HydrophobicContact CE2-CD2 3.86Å; F203-L258 HydrophobicContact CZ-CD1 4.37Å; F203-L258 HydrophobicContact CZ-CD2 3.93Å; V210-L258 HydrophobicContact CG1-CD2 4.18Å; V210-L258 HydrophobicContact CG2-CD2 4.12Å; V213-L258 HydrophobicContact CG2-CD2 4.26Å; F214-L258 HydrophobicContact CE2-CD2 3.93Å; Y231-L258 HydrophobicContact CD2-CD1 3.81Å; Y231-L258 HydrophobicContact CE2-CD1 3.82Å; G254-L258 WeakPolarHBondContact O-CG 3.24Å; G254-L258 PolarHBondContact O-N 2.58Å; G254-L258 VanDerWaalsContact O-N 3.15Å; L255-L258 WeakPolarHBondContact O-CB 3.02Å; L255-L258 PolarHBondContact O-N 3.49Å; L255-L258 VanDerWaalsContact O-N 3.16Å; N256-L258 VanDerWaalsContact C-N 3.35Å; N256-L258 PolarHBondContact O-N 3.25Å; L258-S260 VanDerWaalsContact C-N 3.3Å; L258-S260 PolarHBondContact O-N 3.19Å; L258-Y261 WeakPolarHBondContact O-CB 3.27Å; L258-Y261 PolarHBondContact O-N 2.81Å; L258-V265 HydrophobicContact CB-CG1 4.08Å; L258-V265 WeakPolarHBondContact O-CG1 3.38Å; L258-V267 HydrophobicContact CB-CG2 3.94Å; L258-V267 HydrophobicContact CD1-CG2 4.07Å
259I97.1Very high97.4Very high1 Ų139.4 Ų39.41%0.00519%0.189CC..Hα-helixtrans-72.9-23.7-172.467.2-177.7000112.6Q8 V10 L255 V267 L316 L317 R320Q8-I259 PolarHBondContact NE2-O 2.59Å; Q8-I259 PolarHBondContact OE1-O 2.8Å; V10-I259 HydrophobicContact CG2-CD1 4.3Å; V10-I259 HydrophobicContact CG2-CG2 4Å; L255-I259 HydrophobicContact CD1-CG2 4Å; L255-I259 HydrophobicContact CG-CD1 4.31Å; L255-I259 WeakPolarHBondContact O-CG1 3.24Å; L255-I259 PolarHBondContact O-N 2.89Å; I259-V267 HydrophobicContact CG2-CB 4.23Å; I259-V267 HydrophobicContact CG2-CG2 3.78Å; I259-L316 HydrophobicContact CD1-CD2 4.12Å; I259-L316 HydrophobicContact CD1-CG 4.44Å; I259-L317 HydrophobicContact CD1-CD2 3.92Å; I259-R320 PolarHBondContact O-NH2 2.84Å
260S96.6Very high97.4Very high59 Ų5935.9 Ų35.941%0.41317%0.173SC..Hα-helixtrans-77.5-19.5174-62.10000114.2N256 L258 R320N256-S260 WeakPolarHBondContact O-CB 3.34Å; N256-S260 PolarHBondContact O-N 3.2Å; N256-S260 PolarHBondContact O-OG 3.43Å; N256-S260 PolarHBondContact OD1-OG 3.46Å; L258-S260 VanDerWaalsContact C-N 3.3Å; L258-S260 PolarHBondContact O-N 3.19Å; S260-R320 PolarHBondContact OG-NH1 2.92Å
261Y97Very high97.4Very high117 Ų11730.4 Ų30.446%0.45915%0.152SC..Hα-helixtrans-68.7-46.4-171178.1-98.7000112.8V210 P211 W226 R257 L258 V265V210-Y261 HydrophobicContact CB-CD1 4.08Å; V210-Y261 HydrophobicContact CB-CD2 3.8Å; V210-Y261 HydrophobicContact CB-CE2 4.38Å; V210-Y261 HydrophobicContact CB-CG 3.65Å; V210-Y261 HydrophobicContact CG1-CD1 3.6Å; V210-Y261 HydrophobicContact CG1-CD2 4.25Å; V210-Y261 HydrophobicContact CG1-CE1 4.3Å; V210-Y261 HydrophobicContact CG1-CG 3.61Å; V210-Y261 HydrophobicContact CG2-CD2 4.27Å; V210-Y261 HydrophobicContact CG2-CG 4.11Å; P211-Y261 HydrophobicContact CG-CE1 4.45Å; P211-Y261 HydrophobicContact CG-CE2 3.72Å; P211-Y261 VanDerWaalsContact CG-OH 3.32Å; P211-Y261 WeakPolarHBondContact CG-OH 3.46Å; W226-Y261 HydrophobicContact CE3-CE1 4.34Å; W226-Y261 HydrophobicContact CH2-CE1 4.26Å; W226-Y261 HydrophobicContact CZ3-CD1 4.06Å; W226-Y261 AromaticContact CZ3-CE1 3.53Å; W226-Y261 HydrophobicContact CZ3-CE1 3.53Å; R257-Y261 WeakPolarHBondContact O-CB 3.3Å; R257-Y261 PolarHBondContact O-N 2.87Å; L258-Y261 WeakPolarHBondContact O-CB 3.27Å; L258-Y261 PolarHBondContact O-N 2.81Å; Y261-V265 HydrophobicContact CD1-CG2 4.05Å
262S95Very high97.5Very high50 Ų5030.2 Ų30.235%0.3515%0.151SC..  trans-167.1150.2-177.8178.30000110.7Q8 R264 V265Q8-S262 PolarHBondContact NE2-O 2.78Å; S262-R264 PolarHBondContact O-N 3.21Å; S262-R264 WeakPolarHBondContact OG-CB 3.38Å; S262-R264 PolarHBondContact OG-N 2.87Å; S262-R264 VanDerWaalsContact OG-N 3.16Å; S262-V265 PolarHBondContact O-N 3.43Å
263M94Very high97.5Very high97 Ų9729.7 Ų29.748%0.47815%0.147SC..THydrogen-bonded Turntrans-59.6-13.4168.6-67.8-60.4-65.800113.5Q8 V265Q8-M263 HydrophobicContact CB-CE 3.58Å; Q8-M263 HydrophobicContact CB-SD 3.97Å; M263-V265 VanDerWaalsContact C-N 3.29Å
264R94.2Very high97.5Very high70 Ų7026 Ų2626%0.26413%0.128SC..THydrogen-bonded Turntrans-71-24.3173.1-170.1177.4-178.3-168.1-1.9112.7E218 Q224 W226 S262 N266E218-R264 VanDerWaalsContact CD-NH2 3.28Å; E218-R264 IonicContact OE1-CZ 3.79Å; E218-R264 IonicContact OE1-NH1 2.61Å; E218-R264 PolarHBondContact OE1-NH1 2.95Å; E218-R264 IonicContact OE1-NH2 3.44Å; E218-R264 PolarHBondContact OE1-NH2 2.95Å; E218-R264 VanDerWaalsContact OE1-NH2 3.08Å; E218-R264 IonicContact OE2-CZ 2.69Å; E218-R264 VanDerWaalsContact OE2-CZ 3.23Å; E218-R264 IonicContact OE2-NH1 2.71Å; E218-R264 PolarHBondContact OE2-NH1 3.43Å; E218-R264 IonicContact OE2-NH2 3.23Å; E218-R264 PolarHBondContact OE2-NH2 2.73Å; Q224-R264 PolarHBondContact O-NE 3.38Å; Q224-R264 PolarHBondContact O-NH2 2.88Å; W226-R264 HydrophobicContact CB-CG 4.47Å; W226-R264 HydrophobicContact CG-CG 4.33Å; W226-R264 PolarHBondContact N-O 2.74Å; S262-R264 PolarHBondContact O-N 3.21Å; S262-R264 WeakPolarHBondContact OG-CB 3.38Å; S262-R264 PolarHBondContact OG-N 2.87Å; S262-R264 VanDerWaalsContact OG-N 3.16Å; R264-N266 PolarHBondContact O-ND2 2.97Å
265V97.6Very high97.5Very high0 Ų025.9 Ų25.90%013%0.126CC..EExtended strand (participates in β ladder)trans-86.8126.1-176.5-178.50000109.8Q8 V210 F214 W226 L258 Y261 S262 M263 V267Q8-V265 VanDerWaalsContact CG-O 3.23Å; Q8-V265 WeakPolarHBondContact CG-O 3.33Å; Q8-V265 PolarHBondContact NE2-O 3.24Å; V210-V265 HydrophobicContact CG1-CG2 4.14Å; F214-V265 HydrophobicContact CE2-CG1 3.92Å; F214-V265 HydrophobicContact CE2-CG2 4.19Å; F214-V265 HydrophobicContact CZ-CG1 4.14Å; W226-V265 HydrophobicContact CB-CG2 4.21Å; W226-V265 HydrophobicContact CE3-CG2 3.9Å; W226-V265 CarbonylContact O-C 3.41Å; W226-V265 WeakPolarHBondContact O-CA 3.1Å; L258-V265 HydrophobicContact CB-CG1 4.08Å; L258-V265 WeakPolarHBondContact O-CG1 3.38Å; Y261-V265 HydrophobicContact CD1-CG2 4.05Å; S262-V265 PolarHBondContact O-N 3.43Å; M263-V265 VanDerWaalsContact C-N 3.29Å; V265-V267 HydrophobicContact CG1-CG2 4.08Å
266N98.4Very high97.5Very high10 Ų1025.9 Ų25.95%0.05313%0.126CC..EExtended strand (participates in β ladder)trans-122.4146.8172.7-58.6-98.1000108.2Q8 Y9 W226 V227 N228 R264Q8-N266 WeakPolarHBondContact CA-OD1 3.49Å; Y9-N266 HydrophobicContact CD1-CB 3.92Å; Y9-N266 WeakPolarHBondContact CD1-OD1 2.86Å; Y9-N266 HydrophobicContact CD2-CB 4.05Å; Y9-N266 HydrophobicContact CE1-CB 3.59Å; Y9-N266 HydrophobicContact CE2-CB 3.71Å; Y9-N266 HydrophobicContact CG-CB 4.14Å; Y9-N266 VanDerWaalsContact CZ-CB 3.49Å; Y9-N266 PolarHBondContact N-OD1 3.28Å; W226-N266 PolarHBondContact O-N 3.4Å; V227-N266 WeakPolarHBondContact CA-O 3.14Å; V227-N266 HydrophobicContact CG2-CB 4.26Å; N228-N266 PolarHBondContact N-O 2.8Å; R264-N266 PolarHBondContact O-ND2 2.97Å
267V98.6Very high97.5Very high0 Ų023.3 Ų23.30%011%0.113CC..EExtended strand (participates in β ladder)trans-137.1136.8-173.5-177.50000110.2Y9 S11 N228 Y231 L255 L258 I259 V265Y9-V267 PolarHBondContact O-N 3.41Å; S11-V267 PolarHBondContact N-O 2.79Å; N228-V267 HydrophobicContact CB-CG2 4.46Å; N228-V267 CarbonylContact O-C 3.37Å; N228-V267 WeakPolarHBondContact O-CA 3.27Å; Y231-V267 HydrophobicContact CG-CG1 4Å; L255-V267 HydrophobicContact CD1-CB 4.12Å; L255-V267 HydrophobicContact CD1-CG1 3.69Å; L255-V267 HydrophobicContact CD1-CG2 4.45Å; L258-V267 HydrophobicContact CB-CG2 3.94Å; L258-V267 HydrophobicContact CD1-CG2 4.07Å; I259-V267 HydrophobicContact CG2-CB 4.23Å; I259-V267 HydrophobicContact CG2-CG2 3.78Å; V265-V267 HydrophobicContact CG1-CG2 4.08Å
268N98.9Very high97.5Very high0 Ų021.2 Ų21.20%011%0.105CC..EExtended strand (participates in β ladder)trans-116.5121.2165.517374.9000110.4S11 G12 S13 Q40 N228 S229 Y231 Y270S11-N268 VanDerWaalsContact CB-OD1 3.27Å; S11-N268 WeakPolarHBondContact CB-OD1 3.24Å; S11-N268 CarbonylContact O-C 3.4Å; S11-N268 WeakPolarHBondContact O-CA 3.32Å; S11-N268 PolarHBondContact OG-OD1 2.77Å; G12-N268 PolarHBondContact N-OD1 3.49Å; S13-N268 PolarHBondContact N-OD1 2.8Å; S13-N268 PolarHBondContact OG-ND2 2.69Å; Q40-N268 WeakPolarHBondContact CB-OD1 3.33Å; Q40-N268 VanDerWaalsContact CD-ND2 3.25Å; Q40-N268 PolarHBondContact NE2-ND2 3.38Å; Q40-N268 PolarHBondContact OE1-ND2 2.67Å; N228-N268 PolarHBondContact O-N 3.42Å; S229-N268 WeakPolarHBondContact O-CB 3.45Å; S229-N268 PolarHBondContact O-ND2 3.45Å; Y231-N268 VanDerWaalsContact CB-O 3.3Å; Y231-N268 WeakPolarHBondContact CB-O 3.46Å; Y231-N268 PolarHBondContact N-O 3.47Å; N268-Y270 PolarHBondContact O-N 3.44Å
269M98.8Very high97.4Very high0 Ų021 Ų210%011%0.106CC..EExtended strand (participates in β ladder)trans-76.9116.7175.6-70.4165.5-76.600110.6V10 S11 S13 L36 Y231 V233 L255 M271 F272 I313V10-M269 HydrophobicContact CG1-CE 3.63Å; S11-M269 VanDerWaalsContact O-CE 3.24Å; S11-M269 WeakPolarHBondContact O-CE 3.48Å; S11-M269 PolarHBondContact O-N 3.42Å; S13-M269 PolarHBondContact N-O 3.14Å; L36-M269 HydrophobicContact CD2-CE 3.27Å; Y231-M269 HydrophobicContact CD1-CG 4.05Å; V233-M269 HydrophobicContact CG1-CB 4.04Å; V233-M269 HydrophobicContact CG1-CG 3.91Å; L255-M269 HydrophobicContact CD2-CE 4.46Å; L255-M269 HydrophobicContact CD2-CG 4.39Å; L255-M269 HydrophobicContact CD2-SD 3.62Å; M269-M271 CarbonylContact O-C 3.55Å; M269-F272 HydrophobicContact CB-CD2 4.27Å; M269-F272 HydrophobicContact CE-CD2 3.87Å; M269-F272 HydrophobicContact CE-CE2 3.9Å; M269-F272 PolarHBondContact O-N 3.48Å; M269-F272 HydrophobicContact SD-CD2 4.06Å; M269-F272 HydrophobicContact SD-CE2 4.1Å; M269-I313 HydrophobicContact CE-CG2 4.36Å; M269-I313 HydrophobicContact SD-CD1 3.9Å; M269-I313 HydrophobicContact SD-CG1 4.42Å; M269-I313 HydrophobicContact SD-CG2 4.06Å
270Y98.6Very high97.4Very high3 Ų322.1 Ų22.11%0.01211%0.11CC..EExtended strand (participates in β ladder)trans-111.3114177.7-166.8-84000109.5S13 H15 Y42 E230 Y231 Y232 V233 N268 Y296S13-Y270 VanDerWaalsContact OG-CD2 3.27Å; S13-Y270 WeakPolarHBondContact OG-CD2 3.22Å; H15-Y270 PolarHBondContact CE1-OH 3.28Å; H15-Y270 AromaticContact NE2-CE2 3.88Å; Y42-Y270 HydrophobicContact CD2-CE2 4.43Å; Y42-Y270 AromaticContact CE2-CE2 3.69Å; Y42-Y270 HydrophobicContact CE2-CE2 3.69Å; E230-Y270 HydrophobicContact CB-CG 4.37Å; E230-Y270 HydrophobicContact CG-CD2 4.15Å; E230-Y270 HydrophobicContact CG-CG 4.18Å; Y231-Y270 PolarHBondContact O-N 2.68Å; Y232-Y270 VanDerWaalsContact CA-O 3.28Å; Y232-Y270 WeakPolarHBondContact CA-O 3.36Å; Y232-Y270 HydrophobicContact CD1-CD1 4.18Å; Y232-Y270 HydrophobicContact CE1-CD1 4.21Å; V233-Y270 PolarHBondContact N-O 3.01Å; V233-Y270 VanDerWaalsContact N-O 3.17Å; N268-Y270 PolarHBondContact O-N 3.44Å; Y270-Y296 AromaticContact CD1-CE1 4Å; Y270-Y296 HydrophobicContact CD1-CE1 4Å; Y270-Y296 AromaticContact CD1-CZ 3.96Å; Y270-Y296 HydrophobicContact CE1-CE1 4.2Å; Y270-Y296 HydrophobicContact CE1-CE2 4.11Å; Y270-Y296 AromaticContact CE1-CZ 3.7Å
271M98.2Very high97.4Very high0 Ų022 Ų220%010%0.101CC..EExtended strand (participates in β ladder)cis-92.2152.5-9.2-65.4-57.3-66.200111.7H15 V233 M269 Q273 Y294 Y296 A298 P299H15-M271 HydrophobicContact CB-CE 4.49Å; H15-M271 VanDerWaalsContact CD2-CE 3.45Å; H15-M271 WeakPolarHBondContact CD2-CE 3.5Å; H15-M271 WeakPolarHBondContact CE1-CE 2.88Å; H15-M271 VanDerWaalsContact NE2-CE 3.27Å; H15-M271 WeakPolarHBondContact NE2-CE 3.45Å; V233-M271 WeakPolarHBondContact CG2-O 3.3Å; M269-M271 CarbonylContact O-C 3.55Å; M271-Q273 VanDerWaalsContact CE-O 3.23Å; M271-Q273 WeakPolarHBondContact CE-O 3.22Å; M271-Y294 HydrophobicContact CG-CE1 4.37Å; M271-Y296 HydrophobicContact CB-CD1 4.13Å; M271-Y296 HydrophobicContact CB-CG 4.11Å; M271-Y296 HydrophobicContact CG-CD1 3.82Å; M271-Y296 HydrophobicContact CG-CD2 3.92Å; M271-Y296 HydrophobicContact CG-CE1 4.28Å; M271-Y296 HydrophobicContact CG-CE2 4.37Å; M271-Y296 HydrophobicContact CG-CG 3.63Å; M271-A298 HydrophobicContact CB-CB 4.09Å; M271-P299 WeakPolarHBondContact O-CD 3.17Å
272F98.8Very high97.4Very high0 Ų016.6 Ų16.60%08%0.08CC..EExtended strand (participates in β ladder)trans-92.8-35163.8-156.4-85.2000111.9S13 M31 A34 L36 M269 P299 I300 Y310 I313S13-F272 WeakPolarHBondContact O-CA 3.25Å; S13-F272 WeakPolarHBondContact O-CB 3.41Å; S13-F272 PolarHBondContact O-N 3.12Å; M31-F272 HydrophobicContact CE-CB 3.93Å; M31-F272 HydrophobicContact CE-CD1 4.08Å; M31-F272 HydrophobicContact CE-CG 4.18Å; M31-F272 HydrophobicContact CG-CD1 3.66Å; M31-F272 HydrophobicContact CG-CE1 3.98Å; M31-F272 HydrophobicContact SD-CD1 4.44Å; A34-F272 HydrophobicContact CB-CE1 4.16Å; A34-F272 HydrophobicContact CB-CZ 3.61Å; L36-F272 HydrophobicContact CD1-CD1 4.07Å; L36-F272 HydrophobicContact CD1-CD2 3.9Å; L36-F272 HydrophobicContact CD1-CE1 4.11Å; L36-F272 HydrophobicContact CD1-CE2 3.96Å; L36-F272 HydrophobicContact CD1-CG 3.95Å; L36-F272 HydrophobicContact CD1-CZ 4.07Å; L36-F272 HydrophobicContact CD2-CD2 4.38Å; L36-F272 HydrophobicContact CD2-CE2 4.01Å; L36-F272 HydrophobicContact CD2-CZ 4.49Å; L36-F272 HydrophobicContact CG-CE2 4.33Å; L36-F272 HydrophobicContact CG-CZ 4.4Å; M269-F272 HydrophobicContact CB-CD2 4.27Å; M269-F272 HydrophobicContact CE-CD2 3.87Å; M269-F272 HydrophobicContact CE-CE2 3.9Å; M269-F272 PolarHBondContact O-N 3.48Å; M269-F272 HydrophobicContact SD-CD2 4.06Å; M269-F272 HydrophobicContact SD-CE2 4.1Å; F272-P299 HydrophobicContact CD1-CB 4.4Å; F272-P299 HydrophobicContact CD2-CB 4.17Å; F272-P299 HydrophobicContact CD2-CG 3.88Å; F272-P299 HydrophobicContact CE1-CB 4.19Å; F272-P299 HydrophobicContact CE2-CB 3.94Å; F272-P299 HydrophobicContact CE2-CG 3.97Å; F272-P299 HydrophobicContact CG-CB 4.41Å; F272-P299 HydrophobicContact CG-CG 4.32Å; F272-P299 HydrophobicContact CZ-CB 3.94Å; F272-P299 HydrophobicContact CZ-CG 4.48Å; F272-I300 HydrophobicContact CD1-CD1 3.89Å; F272-I300 HydrophobicContact CD1-CG1 4.09Å; F272-I300 HydrophobicContact CE1-CD1 3.81Å; F272-I300 HydrophobicContact CE1-CG1 3.91Å; F272-I300 PolarHBondContact O-N 3.35Å; F272-Y310 AromaticContact CE1-CD2 3.92Å; F272-Y310 HydrophobicContact CE1-CD2 3.92Å; F272-Y310 HydrophobicContact CE1-CE2 4.09Å; F272-Y310 AromaticContact CZ-CD2 3.99Å; F272-Y310 HydrophobicContact CZ-CD2 3.99Å; F272-Y310 HydrophobicContact CZ-CE2 4.29Å; F272-I313 HydrophobicContact CE2-CD1 4.26Å; F272-I313 HydrophobicContact CE2-CG2 4.19Å
273Q98.4Very high97.4Very high0 Ų014.2 Ų14.20%06%0.064CC..EExtended strand (participates in β ladder)trans-143.3121.5161.3167.951.7-29.700110.1S13 I14 I19 M271 I300 S301 E302S13-Q273 PolarHBondContact O-N 3.33Å; I14-Q273 WeakPolarHBondContact CA-O 3.17Å; I14-Q273 HydrophobicContact CD1-CB 4.46Å; I14-Q273 HydrophobicContact CG1-CB 4.24Å; I14-Q273 HydrophobicContact CG1-CG 4.41Å; I19-Q273 HydrophobicContact CD1-CG 3.92Å; M271-Q273 VanDerWaalsContact CE-O 3.23Å; M271-Q273 WeakPolarHBondContact CE-O 3.22Å; Q273-I300 HydrophobicContact CB-CB 4.1Å; Q273-I300 HydrophobicContact CB-CG2 4.38Å; Q273-I300 HydrophobicContact CG-CG2 4.43Å; Q273-I300 PolarHBondContact OE1-O 2.83Å; Q273-S301 PolarHBondContact NE2-O 2.78Å; Q273-S301 PolarHBondContact OE1-O 3.17Å; Q273-E302 PolarHBondContact NE2-O 3.06Å
274G97.2Very high97.3Very high0 Ų09.6 Ų9.60%04%0.041CC..  trans-87.9-52.1177.100000114.3R18 Y294R18-G274 WeakPolarHBondContact CB-O 3.35Å; R18-G274 WeakPolarHBondContact CD-O 3.26Å; G274-Y294 CarbonylContact C-O 3.49Å; G274-Y294 VanDerWaalsContact C-O 3.31Å; G274-Y294 WeakPolarHBondContact CA-O 3.37Å
275G98.1Very high96.1Very high1 Ų17.8 Ų7.81%0.014%0.04CC..  trans91.8-147.5178.600000114.6Y294G275-Y294 PolarHBondContact N-O 3.37Å; G275-Y294 CarbonylContact O-C 3.6Å; G275-Y294 VanDerWaalsContact O-CA 3.25Å; G275-Y294 WeakPolarHBondContact O-CA 3.21Å; G275-Y294 WeakPolarHBondContact O-CB 3.32Å; G275-Y294 PolarHBondContact O-N 2.8Å
276T98.6Very high94.6Very high1 Ų114.7 Ų14.71%0.0067%0.067CC..BIsolated β-bridgetrans-126.9136.7-175.3-52.30000111.9R18 F278 T292 E302 Y549R18-T276 WeakPolarHBondContact CA-O 2.96Å; R18-T276 WeakPolarHBondContact CB-O 3.13Å; R18-T276 PolarHBondContact O-N 3.27Å; R18-T276 VanDerWaalsContact O-N 3.13Å; T276-F278 HydrophobicContact CG2-CD1 3.71Å; T276-F278 HydrophobicContact CG2-CD2 4.43Å; T276-F278 HydrophobicContact CG2-CE1 3.62Å; T276-F278 HydrophobicContact CG2-CE2 4.35Å; T276-F278 HydrophobicContact CG2-CG 4.12Å; T276-F278 HydrophobicContact CG2-CZ 3.95Å; T276-F278 PolarHBondContact O-N 3.13Å; T276-T292 HydrophobicContact CG2-CG2 3.82Å; T276-E302 WeakPolarHBondContact CB-OE1 3.35Å; T276-E302 WeakPolarHBondContact CG2-OE1 3.48Å; T276-E302 VanDerWaalsContact OG1-CG 3.25Å; T276-E302 WeakPolarHBondContact OG1-CG 3.21Å; T276-E302 PolarHBondContact OG1-OE1 3.24Å; T276-Y549 WeakPolarHBondContact OG1-CD1 3.5Å
277N98Very high93.3Very high0 Ų019.4 Ų19.40%010%0.098CC..  trans-73.671.2163.8-70.5-65.3000110.2R18 G279 N282 I291 T292R18-N277 PolarHBondContact NH1-ND2 2.82Å; R18-N277 VanDerWaalsContact NH1-ND2 3.14Å; R18-N277 PolarHBondContact NH1-OD1 3.05Å; R18-N277 PolarHBondContact NH2-OD1 3.42Å; R18-N277 VanDerWaalsContact NH2-OD1 3.1Å; N277-G279 PolarHBondContact O-N 3.29Å; N277-N282 HydrophobicContact CB-CB 3.9Å; N277-N282 VanDerWaalsContact OD1-CA 3.27Å; N277-N282 WeakPolarHBondContact OD1-CA 3.46Å; N277-I291 PolarHBondContact ND2-O 2.79Å; N277-T292 WeakPolarHBondContact CA-O 3.42Å; N277-T292 VanDerWaalsContact CB-O 3.3Å; N277-T292 WeakPolarHBondContact CB-O 3.28Å; N277-T292 PolarHBondContact N-O 3.03Å
278F97.7Very high92.6Very high28 Ų2821.8 Ų21.812%0.12311%0.109CC..  trans-57.8139.8179.1-69.1-64.1000111.4P20 T276 F280 Y549 P551 F554P20-F278 HydrophobicContact CG-CE2 4.33Å; T276-F278 HydrophobicContact CG2-CD1 3.71Å; T276-F278 HydrophobicContact CG2-CD2 4.43Å; T276-F278 HydrophobicContact CG2-CE1 3.62Å; T276-F278 HydrophobicContact CG2-CE2 4.35Å; T276-F278 HydrophobicContact CG2-CG 4.12Å; T276-F278 HydrophobicContact CG2-CZ 3.95Å; T276-F278 PolarHBondContact O-N 3.13Å; F278-F280 PolarHBondContact O-N 2.98Å; F278-Y549 HydrophobicContact CZ-CD1 4.17Å; F278-Y549 HydrophobicContact CZ-CE1 4.24Å; F278-P551 HydrophobicContact CE1-CG 4.35Å; F278-P551 HydrophobicContact CZ-CG 3.95Å; F278-F554 AromaticContact CD1-CE2 3.69Å; F278-F554 HydrophobicContact CD1-CE2 3.69Å; F278-F554 AromaticContact CD1-CZ 3.93Å; F278-F554 HydrophobicContact CD1-CZ 3.93Å; F278-F554 HydrophobicContact CD2-CZ 4.39Å; F278-F554 AromaticContact CE1-CE2 3.72Å; F278-F554 HydrophobicContact CE1-CE2 3.72Å; F278-F554 AromaticContact CE1-CZ 4Å; F278-F554 HydrophobicContact CE1-CZ 4Å; F278-F554 HydrophobicContact CE2-CZ 4.45Å; F278-F554 HydrophobicContact CG-CE2 4.34Å; F278-F554 HydrophobicContact CG-CZ 4.14Å; F278-F554 HydrophobicContact CZ-CE2 4.38Å; F278-F554 HydrophobicContact CZ-CZ 4.26Å
279G95.9Very high92.3Very high5 Ų522 Ų225%0.05211%0.11CC..THydrogen-bonded Turntrans60.5-114.1-179.700000115N277 H534 V535 R537N277-G279 PolarHBondContact O-N 3.29Å; G279-H534 VanDerWaalsContact CA-CE1 3.45Å; G279-H534 WeakPolarHBondContact CA-CE1 3.36Å; G279-H534 WeakPolarHBondContact CA-ND1 3.2Å; G279-H534 PolarHBondContact N-O 2.75Å; G279-V535 PolarHBondContact N-O 2.82Å; G279-R537 PolarHBondContact O-NH1 3.45Å
280F95.9Very high92.2Very high23 Ų2322 Ų2210%0.10111%0.111CC..THydrogen-bonded Turntrans-113.217.7-171.9-62.1-52.7000113.9F278 N371 F373 P479 I527 H534 R537F278-F280 PolarHBondContact O-N 2.98Å; F280-N371 HydrophobicContact CB-CB 3.6Å; F280-N371 HydrophobicContact CD2-CB 3.9Å; F280-N371 HydrophobicContact CG-CB 3.99Å; F280-F373 HydrophobicContact CE1-CE2 4.29Å; F280-F373 HydrophobicContact CZ-CD2 4.46Å; F280-F373 AromaticContact CZ-CE2 3.88Å; F280-F373 HydrophobicContact CZ-CE2 3.88Å; F280-P479 HydrophobicContact CZ-CG 4.29Å; F280-I527 HydrophobicContact CE1-CG2 4.07Å; F280-I527 HydrophobicContact CZ-CD1 4.22Å; F280-H534 AromaticContact CD1-CE1 3.49Å; F280-H534 VanDerWaalsContact CD1-CE1 3.49Å; F280-H534 WeakPolarHBondContact CD1-CE1 3.33Å; F280-H534 AromaticContact CD2-CE1 3.78Å; F280-H534 AromaticContact CD2-ND1 3.86Å; F280-H534 AromaticContact CE1-CE1 3.34Å; F280-H534 WeakPolarHBondContact CE1-CE1 3.47Å; F280-H534 AromaticContact CE2-CE1 3.55Å; F280-H534 AromaticContact CE2-ND1 3.77Å; F280-H534 AromaticContact CG-CE1 3.76Å; F280-H534 AromaticContact CZ-CE1 3.34Å; F280-H534 WeakPolarHBondContact CZ-CE1 3.46Å; F280-R537 VanDerWaalsContact CD1-NH2 3.29Å
281W97Very high92.1Very high57 Ų5722 Ų2222%0.21611%0.11CC..  trans-87.41-171.1-70.9116.3000115.9N46 F47 W89 D90N46-W281 HydrophobicContact CB-CZ3 4.37Å; F47-W281 HydrophobicContact CD2-CH2 4.33Å; F47-W281 AromaticContact CD2-CZ2 3.97Å; F47-W281 HydrophobicContact CD2-CZ2 3.97Å; W89-W281 HydrophobicContact CD2-CB 4.18Å; W89-W281 AromaticContact CE2-CE3 3.63Å; W89-W281 HydrophobicContact CE3-CB 3.88Å; W89-W281 VanDerWaalsContact CE3-O 3.25Å; W89-W281 HydrophobicContact CH2-CB 3.18Å; W89-W281 AromaticContact CH2-CD1 3.95Å; W89-W281 HydrophobicContact CH2-CD2 4.01Å; W89-W281 HydrophobicContact CH2-CE3 4.47Å; W89-W281 AromaticContact CH2-CG 3.45Å; W89-W281 HydrophobicContact CH2-CG 3.45Å; W89-W281 VanDerWaalsContact CH2-CG 3.45Å; W89-W281 HydrophobicContact CZ2-CB 3.45Å; W89-W281 VanDerWaalsContact CZ2-CB 3.45Å; W89-W281 AromaticContact CZ2-CD2 3.44Å; W89-W281 HydrophobicContact CZ2-CD2 3.44Å; W89-W281 VanDerWaalsContact CZ2-CD2 3.44Å; W89-W281 AromaticContact CZ2-CE3 3.55Å; W89-W281 HydrophobicContact CZ2-CE3 3.55Å; W89-W281 AromaticContact CZ2-CG 3.43Å; W89-W281 HydrophobicContact CZ2-CG 3.43Å; W89-W281 VanDerWaalsContact CZ2-CG 3.43Å; W89-W281 HydrophobicContact CZ2-CZ3 4.41Å; W89-W281 HydrophobicContact CZ3-CB 3.4Å; W89-W281 HydrophobicContact CZ3-CG 4.19Å; W89-W281 AromaticContact NE1-CE3 3.58Å; D90-W281 HydrophobicContact CB-CE3 4.19Å; D90-W281 PolarHBondContact N-O 3.17Å
282N97Very high92.1Very high4 Ų422.1 Ų22.12%0.02111%0.112CC..BIsolated β-bridgetrans-61.8140.4174.268.9-62.1000111.3N277 S290 A441 R537N277-N282 HydrophobicContact CB-CB 3.9Å; N277-N282 VanDerWaalsContact OD1-CA 3.27Å; N277-N282 WeakPolarHBondContact OD1-CA 3.46Å; N282-S290 WeakPolarHBondContact CB-O 3.34Å; N282-S290 PolarHBondContact ND2-O 3.46Å; N282-A441 PolarHBondContact ND2-O 2.95Å; N282-R537 PolarHBondContact OD1-NH1 3.08Å
283G96.5Very high92.1Very high0 Ų022.3 Ų22.30%011%0.113CC..PPolyproline II helixtrans-65.5136.1166.300000110.8E88 S290E88-G283 WeakPolarHBondContact O-CA 3.4Å; E88-G283 PolarHBondContact O-N 2.97Å; G283-S290 PolarHBondContact O-N 3.14Å
284G90.7Very high92Very high0 Ų022.4 Ų22.40%011%0.113CC..BIsolated β-bridgetrans-73.8143161.600000109.7H443 I444 N445G284-H443 WeakPolarHBondContact CA-O 3.48Å; G284-H443 PolarHBondContact N-O 3.49Å; G284-I444 WeakPolarHBondContact O-CA 3.25Å; G284-N445 PolarHBondContact O-N 2.9Å; G284-N445 PolarHBondContact O-ND2 2.84Å
285A68.9Low92Very high31 Ų3123.3 Ų23.326%0.25612%0.118SC..  trans-137.7156.5167.700000108.5P287 E288A285-P287 CarbonylContact O-C 3.54Å; A285-E288 CarbonylContact C-O 3.57Å; A285-E288 VanDerWaalsContact CB-O 3.31Å; A285-E288 WeakPolarHBondContact CB-O 3.36Å; A285-E288 CarbonylContact O-C 3.57Å; A285-E288 PolarHBondContact O-N 2.82Å; A285-E288 VanDerWaalsContact O-O 3.12Å
286R66.5Low92Very high146 Ų14623.6 Ų23.655%0.55112%0.119SC*.SBendtrans-100.2129172.6-69.8-171.3179-173.94.8108.7I444R286-I444 HydrophobicContact CG-CD1 4.19Å
287P71Confident91.9Very high108 Ų10825.1 Ų25.170%0.70113%0.127SC*.SBendcis-82.6-22.46.731.9-34.6000115.2A285A285-P287 CarbonylContact O-C 3.54Å
288E83.1Confident91.9Very high50 Ų5025.2 Ų25.223%0.23413%0.127CC..SBendtrans-128.6144.6-171.3-66-66.7164.400112.3V238 W239 A285 R417V238-E288 HydrophobicContact CB-CB 4.4Å; W239-E288 HydrophobicContact CB-CB 4.48Å; W239-E288 VanDerWaalsContact O-CB 3.28Å; W239-E288 WeakPolarHBondContact O-CB 3.13Å; W239-E288 VanDerWaalsContact O-CG 3.31Å; W239-E288 WeakPolarHBondContact O-CG 3.06Å; A285-E288 CarbonylContact C-O 3.57Å; A285-E288 VanDerWaalsContact CB-O 3.31Å; A285-E288 WeakPolarHBondContact CB-O 3.36Å; A285-E288 CarbonylContact O-C 3.57Å; A285-E288 PolarHBondContact O-N 2.82Å; A285-E288 VanDerWaalsContact O-O 3.12Å; E288-R417 IonicContact OE1-NH1 3.62Å; E288-R417 IonicContact OE2-NH1 3.74Å; E288-R417 PolarHBondContact OE2-NH1 3.41Å
289S92.9Very high91.9Very high5 Ų523.9 Ų23.94%0.03512%0.121CC..  trans-76.6156-178-57.80000112.3V238 W239 A441V238-S289 WeakPolarHBondContact CA-O 3.42Å; W239-S289 VanDerWaalsContact CD1-O 3.29Å; W239-S289 PolarHBondContact N-O 2.69Å; W239-S289 VanDerWaalsContact N-O 3.14Å; S289-A441 WeakPolarHBondContact CB-O 3.49Å; S289-A441 PolarHBondContact OG-O 2.91Å
290S96.2Very high92.1Very high1 Ų123.6 Ų23.61%0.00712%0.119CC..BIsolated β-bridgetrans-58.5143.3170-58.10000110.5L236 N282 G283L236-S290 WeakPolarHBondContact CD1-OG 3.44Å; N282-S290 WeakPolarHBondContact CB-O 3.34Å; N282-S290 PolarHBondContact ND2-O 3.46Å; G283-S290 PolarHBondContact O-N 3.14Å
291I97.4Very high92.2Very high1 Ų123.5 Ų23.51%0.00512%0.121CC..  trans-75178.2178.963.6165.9000112.1D237 V238 W239 N277 S293 P544 Q545 W588D237-I291 HydrophobicContact CB-CD1 3.54Å; D237-I291 HydrophobicContact CB-CG1 3.88Å; D237-I291 PolarHBondContact O-N 3.09Å; V238-I291 VanDerWaalsContact C-CG2 3.47Å; W239-I291 HydrophobicContact CD2-CB 4.31Å; W239-I291 HydrophobicContact CD2-CG2 3.52Å; W239-I291 HydrophobicContact CE3-CG2 3.7Å; W239-I291 HydrophobicContact CG-CG2 3.92Å; W239-I291 HydrophobicContact CH2-CB 4.06Å; W239-I291 HydrophobicContact CH2-CG2 4.11Å; W239-I291 HydrophobicContact CZ2-CB 3.84Å; W239-I291 HydrophobicContact CZ2-CG2 3.99Å; W239-I291 HydrophobicContact CZ3-CB 4.41Å; W239-I291 HydrophobicContact CZ3-CG2 3.99Å; N277-I291 PolarHBondContact ND2-O 2.79Å; I291-S293 WeakPolarHBondContact CG1-O 3.49Å; I291-P544 HydrophobicContact CD1-CG 4.42Å; I291-Q545 HydrophobicContact CD1-CB 3.61Å; I291-W588 HydrophobicContact CD1-CH2 4.16Å; I291-W588 HydrophobicContact CD1-CZ3 3.63Å
292T98.2Very high92.2Very high4 Ų421 Ų213%0.02511%0.112CC..SBendtrans-66.2-42.5177.3-63.70000111.4T276 N277 R537 L548T276-T292 HydrophobicContact CG2-CG2 3.82Å; N277-T292 WeakPolarHBondContact CA-O 3.42Å; N277-T292 VanDerWaalsContact CB-O 3.3Å; N277-T292 WeakPolarHBondContact CB-O 3.28Å; N277-T292 PolarHBondContact N-O 3.03Å; T292-R537 PolarHBondContact OG1-N 3.01Å; T292-R537 PolarHBondContact OG1-O 2.81Å; T292-L548 HydrophobicContact CG2-CD2 4.33Å
293S98.2Very high92.3Very high3 Ų320.9 Ų20.92%0.02111%0.111CC..BIsolated β-bridgetrans-66.7142.1172.8-170.90000111.1I291 D295 E302 W588I291-S293 WeakPolarHBondContact CG1-O 3.49Å; S293-D295 WeakPolarHBondContact OG-CB 3.29Å; S293-D295 PolarHBondContact OG-N 2.9Å; S293-E302 WeakPolarHBondContact CA-OE1 3.24Å; S293-E302 WeakPolarHBondContact CB-OE2 3.26Å; S293-E302 PolarHBondContact OG-OE1 3.04Å; S293-E302 PolarHBondContact OG-OE2 3.01Å; S293-W588 WeakPolarHBondContact OG-CH2 3.09Å
294Y97.7Very high92.4Very high3 Ų320.9 Ų20.91%0.01211%0.111CC..  trans-12637.4165.8-157.4-106.1000109.5H15 A87 E88 L236 M271 G274 G275 Y296H15-Y294 AromaticContact CE1-CE1 3.77Å; H15-Y294 AromaticContact ND1-CE1 3.66Å; A87-Y294 VanDerWaalsContact C-OH 3.3Å; A87-Y294 PolarHBondContact O-OH 2.86Å; A87-Y294 VanDerWaalsContact O-OH 3.07Å; E88-Y294 HydrophobicContact CB-CE2 3.76Å; E88-Y294 PolarHBondContact OE2-OH 3.44Å; L236-Y294 HydrophobicContact CB-CE2 4.03Å; M271-Y294 HydrophobicContact CG-CE1 4.37Å; G274-Y294 CarbonylContact C-O 3.49Å; G274-Y294 VanDerWaalsContact C-O 3.31Å; G274-Y294 WeakPolarHBondContact CA-O 3.37Å; G275-Y294 PolarHBondContact N-O 3.37Å; G275-Y294 CarbonylContact O-C 3.6Å; G275-Y294 VanDerWaalsContact O-CA 3.25Å; G275-Y294 WeakPolarHBondContact O-CA 3.21Å; G275-Y294 WeakPolarHBondContact O-CB 3.32Å; G275-Y294 PolarHBondContact O-N 2.8Å; Y294-Y296 HydrophobicContact CD1-CD2 4.24Å; Y294-Y296 AromaticContact CE1-CD2 3.69Å; Y294-Y296 HydrophobicContact CE1-CD2 3.69Å; Y294-Y296 HydrophobicContact CE1-CE2 4.07Å; Y294-Y296 HydrophobicContact CE2-CD2 4.05Å; Y294-Y296 HydrophobicContact CE2-CE2 4.17Å; Y294-Y296 AromaticContact CZ-CD2 3.62Å; Y294-Y296 AromaticContact CZ-CE2 3.63Å; Y294-Y296 PolarHBondContact O-N 3.07Å; Y294-Y296 WeakPolarHBondContact OH-CE2 3.42Å
295D96.5Very high92.7Very high19 Ų1922.4 Ų22.410%0.10212%0.119CC..  trans-51.1-38.8178.7-178.576.9000112.1S293 D297 A298 S301 E302 W588S293-D295 WeakPolarHBondContact OG-CB 3.29Å; S293-D295 PolarHBondContact OG-N 2.9Å; D295-D297 PolarHBondContact O-N 3.48Å; D295-D297 VanDerWaalsContact O-N 3.13Å; D295-D297 VanDerWaalsContact OD2-CA 3.27Å; D295-D297 WeakPolarHBondContact OD2-CA 3.47Å; D295-D297 PolarHBondContact OD2-N 2.97Å; D295-A298 WeakPolarHBondContact O-CB 3.42Å; D295-A298 PolarHBondContact O-N 2.82Å; D295-S301 WeakPolarHBondContact OD1-CA 3.2Å; D295-E302 HydrophobicContact CB-CB 4.03Å; D295-E302 PolarHBondContact OD1-N 2.64Å; D295-W588 HydrophobicContact CB-CH2 4.4Å; D295-W588 HydrophobicContact CB-CZ2 4.2Å
296Y97.1Very high94.1Very high6 Ų622.4 Ų22.42%0.02412%0.115CC..THydrogen-bonded Turntrans62.611.9177.6-138.5-88.8000113.6G234 W235 L236 Y270 M271 Y294 A298G234-Y296 CarbonylContact C-O 3.58Å; G234-Y296 WeakPolarHBondContact CA-O 3.33Å; G234-Y296 WeakPolarHBondContact O-CE1 3.47Å; W235-Y296 VanDerWaalsContact CA-CE1 3.47Å; W235-Y296 PolarHBondContact N-O 3.3Å; W235-Y296 VanDerWaalsContact N-O 3.07Å; W235-Y296 CarbonylContact O-C 3.14Å; W235-Y296 VanDerWaalsContact O-CA 3.26Å; W235-Y296 WeakPolarHBondContact O-CA 3.42Å; L236-Y296 HydrophobicContact CB-CD2 3.92Å; L236-Y296 HydrophobicContact CB-CE2 3.68Å; L236-Y296 HydrophobicContact CD2-CE2 4.32Å; Y270-Y296 AromaticContact CD1-CE1 4Å; Y270-Y296 HydrophobicContact CD1-CE1 4Å; Y270-Y296 AromaticContact CD1-CZ 3.96Å; Y270-Y296 HydrophobicContact CE1-CE1 4.2Å; Y270-Y296 HydrophobicContact CE1-CE2 4.11Å; Y270-Y296 AromaticContact CE1-CZ 3.7Å; M271-Y296 HydrophobicContact CB-CD1 4.13Å; M271-Y296 HydrophobicContact CB-CG 4.11Å; M271-Y296 HydrophobicContact CG-CD1 3.82Å; M271-Y296 HydrophobicContact CG-CD2 3.92Å; M271-Y296 HydrophobicContact CG-CE1 4.28Å; M271-Y296 HydrophobicContact CG-CE2 4.37Å; M271-Y296 HydrophobicContact CG-CG 3.63Å; Y294-Y296 HydrophobicContact CD1-CD2 4.24Å; Y294-Y296 AromaticContact CE1-CD2 3.69Å; Y294-Y296 HydrophobicContact CE1-CD2 3.69Å; Y294-Y296 HydrophobicContact CE1-CE2 4.07Å; Y294-Y296 HydrophobicContact CE2-CD2 4.05Å; Y294-Y296 HydrophobicContact CE2-CE2 4.17Å; Y294-Y296 AromaticContact CZ-CD2 3.62Å; Y294-Y296 AromaticContact CZ-CE2 3.63Å; Y294-Y296 PolarHBondContact O-N 3.07Å; Y294-Y296 WeakPolarHBondContact OH-CE2 3.42Å; Y296-A298 PolarHBondContact O-N 2.59Å
297D97.4Very high95.6Very high34 Ų3417.4 Ų17.418%0.18210%0.101CC..THydrogen-bonded Turntrans48.642-162.9-176.236.7000111.3H244 K245 T246 D295 K309H244-D297 WeakPolarHBondContact O-CB 3.17Å; K245-D297 WeakPolarHBondContact CA-OD2 3.48Å; T246-D297 PolarHBondContact N-OD2 3.1Å; D295-D297 PolarHBondContact O-N 3.48Å; D295-D297 VanDerWaalsContact O-N 3.13Å; D295-D297 VanDerWaalsContact OD2-CA 3.27Å; D295-D297 WeakPolarHBondContact OD2-CA 3.47Å; D295-D297 PolarHBondContact OD2-N 2.97Å; D297-K309 PolarHBondContact O-NZ 2.99Å; D297-K309 IonicContact OD1-NZ 2.7Å; D297-K309 PolarHBondContact OD1-NZ 3.15Å; D297-K309 IonicContact OD2-NZ 3.5Å; D297-K309 PolarHBondContact OD2-NZ 3.36Å
298A98.4Very high96.8Very high1 Ų119.2 Ų19.21%0.0089%0.093CC..  trans-73.8157-176.500000112M271 D295 Y296 I300M271-A298 HydrophobicContact CB-CB 4.09Å; D295-A298 WeakPolarHBondContact O-CB 3.42Å; D295-A298 PolarHBondContact O-N 2.82Å; Y296-A298 PolarHBondContact O-N 2.59Å; A298-I300 VanDerWaalsContact C-N 3.26Å; A298-I300 WeakPolarHBondContact CB-O 3.45Å; A298-I300 PolarHBondContact O-N 2.7Å
299P98.6Very high97.5Very high0 Ų017 Ų170%08%0.083CC..SBendtrans-50.6-41.6172.2-29.635.5000113.9V233 M271 F272 T307 K309 Y310 I313V233-P299 HydrophobicContact CG2-CG 4.27Å; M271-P299 WeakPolarHBondContact O-CD 3.17Å; F272-P299 HydrophobicContact CD1-CB 4.4Å; F272-P299 HydrophobicContact CD2-CB 4.17Å; F272-P299 HydrophobicContact CD2-CG 3.88Å; F272-P299 HydrophobicContact CE1-CB 4.19Å; F272-P299 HydrophobicContact CE2-CB 3.94Å; F272-P299 HydrophobicContact CE2-CG 3.97Å; F272-P299 HydrophobicContact CG-CB 4.41Å; F272-P299 HydrophobicContact CG-CG 4.32Å; F272-P299 HydrophobicContact CZ-CB 3.94Å; F272-P299 HydrophobicContact CZ-CG 4.48Å; P299-T307 WeakPolarHBondContact O-CB 3.48Å; P299-T307 VanDerWaalsContact O-CG2 3.26Å; P299-T307 WeakPolarHBondContact O-CG2 3.5Å; P299-T307 PolarHBondContact O-N 3.05Å; P299-T307 PolarHBondContact O-OG1 3.14Å; P299-K309 HydrophobicContact CG-CD 4.13Å; P299-K309 HydrophobicContact CG-CG 4.25Å; P299-Y310 VanDerWaalsContact O-CB 3.26Å; P299-Y310 WeakPolarHBondContact O-CB 3.43Å; P299-I313 HydrophobicContact CB-CD1 4Å; P299-I313 HydrophobicContact CG-CD1 3.48Å; P299-I313 VanDerWaalsContact CG-CD1 3.48Å
300I98.6Very high97.8Very high0 Ų016.7 Ų16.70%08%0.081CC..BIsolated β-bridgetrans-97.7128.7167.5-60.6175.4000107.2K30 M31 F272 Q273 A298 G304 D305 Y310K30-I300 HydrophobicContact CB-CD1 3.7Å; M31-I300 HydrophobicContact CG-CD1 3.95Å; F272-I300 HydrophobicContact CD1-CD1 3.89Å; F272-I300 HydrophobicContact CD1-CG1 4.09Å; F272-I300 HydrophobicContact CE1-CD1 3.81Å; F272-I300 HydrophobicContact CE1-CG1 3.91Å; F272-I300 PolarHBondContact O-N 3.35Å; Q273-I300 HydrophobicContact CB-CB 4.1Å; Q273-I300 HydrophobicContact CB-CG2 4.38Å; Q273-I300 HydrophobicContact CG-CG2 4.43Å; Q273-I300 PolarHBondContact OE1-O 2.83Å; A298-I300 VanDerWaalsContact C-N 3.26Å; A298-I300 WeakPolarHBondContact CB-O 3.45Å; A298-I300 PolarHBondContact O-N 2.7Å; I300-G304 VanDerWaalsContact CG2-CA 3.5Å; I300-D305 WeakPolarHBondContact CA-O 3.33Å; I300-Y310 HydrophobicContact CD1-CD2 4.48Å; I300-Y310 HydrophobicContact CD1-CE2 4.37Å; I300-Y310 HydrophobicContact CG1-CD2 3.82Å; I300-Y310 HydrophobicContact CG1-CE2 4.17Å
301S97.9Very high97.9Very high20 Ų2019.8 Ų19.814%0.1410%0.096CC..  trans-67.7168.1-179.672.70000112.8Q273 D295 A303 G304 D305Q273-S301 PolarHBondContact NE2-O 2.78Å; Q273-S301 PolarHBondContact OE1-O 3.17Å; D295-S301 WeakPolarHBondContact OD1-CA 3.2Å; S301-A303 PolarHBondContact O-N 3.01Å; S301-A303 VanDerWaalsContact O-N 3.17Å; S301-A303 PolarHBondContact OG-N 3.31Å; S301-G304 WeakPolarHBondContact O-CA 3.31Å; S301-G304 PolarHBondContact O-N 2.84Å; S301-G304 PolarHBondContact OG-N 2.83Å; S301-D305 PolarHBondContact N-O 3.5Å; S301-D305 WeakPolarHBondContact OG-CB 3.37Å; S301-D305 PolarHBondContact OG-N 2.77Å; S301-D305 PolarHBondContact OG-OD2 3.22Å
302E98.2Very high97.9Very high5 Ų521.7 Ų21.72%0.02311%0.106CC..THydrogen-bonded Turntrans-44.2-48.5170.3177173-153.700112.4Q273 T276 S293 D295 G304 Y549 M586Q273-E302 PolarHBondContact NE2-O 3.06Å; T276-E302 WeakPolarHBondContact CB-OE1 3.35Å; T276-E302 WeakPolarHBondContact CG2-OE1 3.48Å; T276-E302 VanDerWaalsContact OG1-CG 3.25Å; T276-E302 WeakPolarHBondContact OG1-CG 3.21Å; T276-E302 PolarHBondContact OG1-OE1 3.24Å; S293-E302 WeakPolarHBondContact CA-OE1 3.24Å; S293-E302 WeakPolarHBondContact CB-OE2 3.26Å; S293-E302 PolarHBondContact OG-OE1 3.04Å; S293-E302 PolarHBondContact OG-OE2 3.01Å; D295-E302 HydrophobicContact CB-CB 4.03Å; D295-E302 PolarHBondContact OD1-N 2.64Å; E302-G304 PolarHBondContact O-N 3.42Å; E302-Y549 HydrophobicContact CG-CD1 4.06Å; E302-Y549 HydrophobicContact CG-CG 4.17Å; E302-M586 WeakPolarHBondContact OE2-CE 3.31Å
303A97.8Very high98Very high2 Ų221.6 Ų21.62%0.01711%0.106CC..THydrogen-bonded Turntrans-76.6-3.1179.500000114.5R27 S301 F517 Y549R27-A303 PolarHBondContact NH2-O 2.86Å; S301-A303 PolarHBondContact O-N 3.01Å; S301-A303 VanDerWaalsContact O-N 3.17Å; S301-A303 PolarHBondContact OG-N 3.31Å; A303-F517 HydrophobicContact CB-CE1 4.49Å; A303-F517 HydrophobicContact CB-CZ 3.83Å; A303-Y549 HydrophobicContact CB-CD2 3.75Å; A303-Y549 HydrophobicContact CB-CE2 3.47Å; A303-Y549 VanDerWaalsContact CB-CE2 3.47Å
304G98.1Very high98Very high0 Ų021.7 Ų21.70%011%0.105CC..  trans93.516.3177.500000115.3R27 K30 I300 S301 E302R27-G304 VanDerWaalsContact NH2-CA 3.32Å; K30-G304 WeakPolarHBondContact CD-O 3.36Å; K30-G304 WeakPolarHBondContact CE-O 3.29Å; K30-G304 PolarHBondContact NZ-O 3.04Å; I300-G304 VanDerWaalsContact CG2-CA 3.5Å; S301-G304 WeakPolarHBondContact O-CA 3.31Å; S301-G304 PolarHBondContact O-N 2.84Å; S301-G304 PolarHBondContact OG-N 2.83Å; E302-G304 PolarHBondContact O-N 3.42Å
305D98.1Very high98Very high31 Ų3125.3 Ų25.317%0.16613%0.125CC..  trans-85.4142.9-173.4-57.8-46.6000111.9I300 S301 T307 N331 K334I300-D305 WeakPolarHBondContact CA-O 3.33Å; S301-D305 PolarHBondContact N-O 3.5Å; S301-D305 WeakPolarHBondContact OG-CB 3.37Å; S301-D305 PolarHBondContact OG-N 2.77Å; S301-D305 PolarHBondContact OG-OD2 3.22Å; D305-T307 PolarHBondContact O-N 3.2Å; D305-N331 WeakPolarHBondContact CA-OD1 3.27Å; D305-N331 WeakPolarHBondContact OD1-CB 3.4Å; D305-K334 WeakPolarHBondContact OD1-CE 3.06Å; D305-K334 IonicContact OD1-NZ 2.91Å; D305-K334 PolarHBondContact OD1-NZ 3.04Å; D305-K334 WeakPolarHBondContact OD2-CE 3.2Å; D305-K334 IonicContact OD2-NZ 3.51Å; D305-K334 PolarHBondContact OD2-NZ 3.07Å
306I97.9Very high98.1Very high31 Ų3124.9 Ų24.916%0.15912%0.123CC..BIsolated β-bridgetrans-66.4116.9168.3-69.2175.9000108.6K30 Y310 M311 L328 P329 N331K30-I306 HydrophobicContact CD-CG1 4.45Å; I306-Y310 HydrophobicContact CB-CD1 4.24Å; I306-Y310 HydrophobicContact CB-CG 4.49Å; I306-Y310 HydrophobicContact CD1-CD1 4.48Å; I306-Y310 HydrophobicContact CD1-CE1 3.95Å; I306-Y310 HydrophobicContact CG1-CD1 4.12Å; I306-Y310 HydrophobicContact CG1-CE1 3.99Å; I306-Y310 HydrophobicContact CG1-CE2 4.41Å; I306-Y310 HydrophobicContact CG1-CG 4.4Å; I306-Y310 HydrophobicContact CG2-CD1 3.39Å; I306-Y310 HydrophobicContact CG2-CE1 3.92Å; I306-Y310 HydrophobicContact CG2-CG 3.95Å; I306-M311 HydrophobicContact CG2-CG 3.97Å; I306-M311 HydrophobicContact CG2-SD 3.72Å; I306-L328 HydrophobicContact CD1-CB 4.33Å; I306-L328 HydrophobicContact CD1-CD2 3.81Å; I306-P329 VanDerWaalsContact CD1-O 3.31Å; I306-P329 WeakPolarHBondContact CD1-O 3.38Å; I306-N331 PolarHBondContact N-OD1 2.73Å
307T97.3Very high98.2Very high42 Ų4224.8 Ų24.826%0.25812%0.123SC..  trans-96.6174.6177.873.20000112P299 D305 K309 Y310 M311P299-T307 WeakPolarHBondContact O-CB 3.48Å; P299-T307 VanDerWaalsContact O-CG2 3.26Å; P299-T307 WeakPolarHBondContact O-CG2 3.5Å; P299-T307 PolarHBondContact O-N 3.05Å; P299-T307 PolarHBondContact O-OG1 3.14Å; D305-T307 PolarHBondContact O-N 3.2Å; T307-K309 VanDerWaalsContact C-N 3.27Å; T307-K309 PolarHBondContact O-N 3.06Å; T307-K309 PolarHBondContact OG1-N 2.97Å; T307-Y310 WeakPolarHBondContact O-CB 2.99Å; T307-Y310 PolarHBondContact O-N 2.8Å; T307-Y310 PolarHBondContact OG1-N 2.82Å; T307-M311 WeakPolarHBondContact O-CG 3.47Å; T307-M311 PolarHBondContact O-N 3.09Å; T307-M311 VanDerWaalsContact O-N 3.14Å
308R97.4Very high98.2Very high145 Ų14524.1 Ų24.155%0.54712%0.118SC..Hα-helixtrans-56.6-40.5169-176.3174.2-175-85.1-5.8112.4E249 Y310 M311 I312E249-R308 IonicContact OE1-CZ 2.83Å; E249-R308 IonicContact OE1-NH1 3.47Å; E249-R308 PolarHBondContact OE1-NH1 3.04Å; E249-R308 IonicContact OE1-NH2 2.68Å; E249-R308 PolarHBondContact OE1-NH2 3.22Å; E249-R308 IonicContact OE2-CZ 2.8Å; E249-R308 IonicContact OE2-NH1 3.49Å; E249-R308 PolarHBondContact OE2-NH1 2.83Å; E249-R308 IonicContact OE2-NH2 2.7Å; R308-Y310 VanDerWaalsContact C-N 3.35Å; R308-Y310 PolarHBondContact O-N 3.06Å; R308-M311 PolarHBondContact O-N 3.16Å; R308-I312 HydrophobicContact CG-CD1 3.97Å; R308-I312 WeakPolarHBondContact O-CG1 3.48Å; R308-I312 PolarHBondContact O-N 3Å; R308-I312 VanDerWaalsContact O-N 3.13Å
309K98.1Very high98.1Very high3 Ų333.3 Ų33.31%0.01315%0.153CC..Hα-helixtrans-64.5-40.6179.9-169.2-179.7-62.1174.70111.2V233 T246 P248 D297 P299 T307 M311 I312 I313V233-K309 HydrophobicContact CB-CD 4.39Å; V233-K309 PolarHBondContact O-NZ 3.22Å; T246-K309 PolarHBondContact O-NZ 3.17Å; P248-K309 HydrophobicContact CB-CB 4.13Å; P248-K309 HydrophobicContact CB-CG 4.21Å; P248-K309 HydrophobicContact CG-CB 4.24Å; D297-K309 PolarHBondContact O-NZ 2.99Å; D297-K309 IonicContact OD1-NZ 2.7Å; D297-K309 PolarHBondContact OD1-NZ 3.15Å; D297-K309 IonicContact OD2-NZ 3.5Å; D297-K309 PolarHBondContact OD2-NZ 3.36Å; P299-K309 HydrophobicContact CG-CD 4.13Å; P299-K309 HydrophobicContact CG-CG 4.25Å; T307-K309 VanDerWaalsContact C-N 3.27Å; T307-K309 PolarHBondContact O-N 3.06Å; T307-K309 PolarHBondContact OG1-N 2.97Å; K309-M311 PolarHBondContact O-N 3.39Å; K309-I312 PolarHBondContact O-N 2.97Å; K309-I313 HydrophobicContact CG-CD1 4.06Å; K309-I313 WeakPolarHBondContact O-CD1 3.45Å; K309-I313 VanDerWaalsContact O-CG1 3.27Å; K309-I313 WeakPolarHBondContact O-CG1 3.28Å; K309-I313 PolarHBondContact O-N 2.03Å
310Y98.6Very high98Very high0 Ų038.3 Ų38.30%017%0.171CC..Hα-helixtrans-57.5-47.3171.3176.7-76.6000112.4K30 A34 F272 P299 I300 I306 T307 R308 I312 I313 R314 L328K30-Y310 HydrophobicContact CB-CE2 4.25Å; K30-Y310 VanDerWaalsContact O-CE2 3.3Å; K30-Y310 WeakPolarHBondContact O-CE2 3.38Å; K30-Y310 PolarHBondContact O-OH 3.31Å; A34-Y310 HydrophobicContact CB-CD2 4.22Å; A34-Y310 HydrophobicContact CB-CE1 4.46Å; A34-Y310 HydrophobicContact CB-CE2 3.56Å; A34-Y310 PolarHBondContact N-OH 2.92Å; A34-Y310 VanDerWaalsContact N-OH 3.14Å; F272-Y310 AromaticContact CE1-CD2 3.92Å; F272-Y310 HydrophobicContact CE1-CD2 3.92Å; F272-Y310 HydrophobicContact CE1-CE2 4.09Å; F272-Y310 AromaticContact CZ-CD2 3.99Å; F272-Y310 HydrophobicContact CZ-CD2 3.99Å; F272-Y310 HydrophobicContact CZ-CE2 4.29Å; P299-Y310 VanDerWaalsContact O-CB 3.26Å; P299-Y310 WeakPolarHBondContact O-CB 3.43Å; I300-Y310 HydrophobicContact CD1-CD2 4.48Å; I300-Y310 HydrophobicContact CD1-CE2 4.37Å; I300-Y310 HydrophobicContact CG1-CD2 3.82Å; I300-Y310 HydrophobicContact CG1-CE2 4.17Å; I306-Y310 HydrophobicContact CB-CD1 4.24Å; I306-Y310 HydrophobicContact CB-CG 4.49Å; I306-Y310 HydrophobicContact CD1-CD1 4.48Å; I306-Y310 HydrophobicContact CD1-CE1 3.95Å; I306-Y310 HydrophobicContact CG1-CD1 4.12Å; I306-Y310 HydrophobicContact CG1-CE1 3.99Å; I306-Y310 HydrophobicContact CG1-CE2 4.41Å; I306-Y310 HydrophobicContact CG1-CG 4.4Å; I306-Y310 HydrophobicContact CG2-CD1 3.39Å; I306-Y310 HydrophobicContact CG2-CE1 3.92Å; I306-Y310 HydrophobicContact CG2-CG 3.95Å; T307-Y310 WeakPolarHBondContact O-CB 2.99Å; T307-Y310 PolarHBondContact O-N 2.8Å; T307-Y310 PolarHBondContact OG1-N 2.82Å; R308-Y310 VanDerWaalsContact C-N 3.35Å; R308-Y310 PolarHBondContact O-N 3.06Å; Y310-I312 PolarHBondContact O-N 3.17Å; Y310-I313 PolarHBondContact O-N 3.27Å; Y310-R314 HydrophobicContact CE1-CB 4.42Å; Y310-R314 WeakPolarHBondContact O-CB 3.31Å; Y310-R314 PolarHBondContact O-N 3.23Å; Y310-R314 PolarHBondContact OH-NH1 2.66Å; Y310-L328 HydrophobicContact CE1-CD2 3.85Å
311M98.4Very high97.8Very high65 Ų6542.5 Ų42.532%0.3219%0.19SC..Hα-helixtrans-61.4-44.7-177.3-68-62.7-58.400111.8I306 T307 R308 K309 R314 D315 L328I306-M311 HydrophobicContact CG2-CG 3.97Å; I306-M311 HydrophobicContact CG2-SD 3.72Å; T307-M311 WeakPolarHBondContact O-CG 3.47Å; T307-M311 PolarHBondContact O-N 3.09Å; T307-M311 VanDerWaalsContact O-N 3.14Å; R308-M311 PolarHBondContact O-N 3.16Å; K309-M311 PolarHBondContact O-N 3.39Å; M311-R314 WeakPolarHBondContact O-CB 3.32Å; M311-R314 PolarHBondContact O-N 2.72Å; M311-D315 VanDerWaalsContact O-CG 3.28Å; M311-D315 PolarHBondContact O-N 3.15Å; M311-L328 HydrophobicContact CE-CD1 3.95Å; M311-L328 HydrophobicContact CE-CD2 4.48Å; M311-L328 HydrophobicContact SD-CD1 3.92Å; M311-L328 HydrophobicContact SD-CD2 3.74Å
312I98.1Very high97.6Very high41 Ų4145 Ų4521%0.2122%0.218CC..Hα-helixtrans-70.1-37.6-178.7-55.5166.5000110.9P248 E249 V252 R308 K309 Y310 D315 L316P248-I312 HydrophobicContact CB-CD1 3.87Å; E249-I312 VanDerWaalsContact OE1-CD1 3.27Å; E249-I312 WeakPolarHBondContact OE1-CD1 3.37Å; V252-I312 HydrophobicContact CB-CG2 3.95Å; V252-I312 HydrophobicContact CG1-CG2 3.89Å; V252-I312 HydrophobicContact CG2-CB 4.1Å; V252-I312 HydrophobicContact CG2-CG2 3.77Å; R308-I312 HydrophobicContact CG-CD1 3.97Å; R308-I312 WeakPolarHBondContact O-CG1 3.48Å; R308-I312 PolarHBondContact O-N 3Å; R308-I312 VanDerWaalsContact O-N 3.13Å; K309-I312 PolarHBondContact O-N 2.97Å; Y310-I312 PolarHBondContact O-N 3.17Å; I312-D315 PolarHBondContact O-N 3.43Å; I312-L316 PolarHBondContact O-N 2.91Å
313I98.6Very high97.5Very high3 Ų348.4 Ų48.42%0.01524%0.24CC..Hα-helixtrans-61.5-47.4172.3-69.1164.5000110.2V252 M269 F272 P299 K309 Y310 D315 L316 L317V252-I313 HydrophobicContact CG2-CG1 3.6Å; M269-I313 HydrophobicContact CE-CG2 4.36Å; M269-I313 HydrophobicContact SD-CD1 3.9Å; M269-I313 HydrophobicContact SD-CG1 4.42Å; M269-I313 HydrophobicContact SD-CG2 4.06Å; F272-I313 HydrophobicContact CE2-CD1 4.26Å; F272-I313 HydrophobicContact CE2-CG2 4.19Å; P299-I313 HydrophobicContact CB-CD1 4Å; P299-I313 HydrophobicContact CG-CD1 3.48Å; P299-I313 VanDerWaalsContact CG-CD1 3.48Å; K309-I313 HydrophobicContact CG-CD1 4.06Å; K309-I313 WeakPolarHBondContact O-CD1 3.45Å; K309-I313 VanDerWaalsContact O-CG1 3.27Å; K309-I313 WeakPolarHBondContact O-CG1 3.28Å; K309-I313 PolarHBondContact O-N 2.03Å; Y310-I313 PolarHBondContact O-N 3.27Å; I313-D315 VanDerWaalsContact C-N 3.34Å; I313-D315 PolarHBondContact O-N 2.9Å; I313-L316 WeakPolarHBondContact O-CB 3.12Å; I313-L316 PolarHBondContact O-N 2.65Å; I313-L317 HydrophobicContact CG2-CD1 3.8Å; I313-L317 HydrophobicContact CG2-CG 4.13Å; I313-L317 WeakPolarHBondContact O-CG 3.45Å; I313-L317 PolarHBondContact O-N 3.42Å
314R98.5Very high97.4Very high4 Ų456.8 Ų56.82%0.01528%0.278CS..Hα-helixtrans-55.8-49.4177.8-179-168.6-169.697.86.8111.3A33 A34 Y310 M311 L316 L317 F318 P325 P326A33-R314 PolarHBondContact O-NH1 3.44Å; A33-R314 PolarHBondContact O-NH2 3.21Å; A34-R314 WeakPolarHBondContact O-CA 3.28Å; Y310-R314 HydrophobicContact CE1-CB 4.42Å; Y310-R314 WeakPolarHBondContact O-CB 3.31Å; Y310-R314 PolarHBondContact O-N 3.23Å; Y310-R314 PolarHBondContact OH-NH1 2.66Å; M311-R314 WeakPolarHBondContact O-CB 3.32Å; M311-R314 PolarHBondContact O-N 2.72Å; R314-L316 VanDerWaalsContact C-N 3.29Å; R314-L316 PolarHBondContact O-N 2.82Å; R314-L317 PolarHBondContact O-N 3.25Å; R314-F318 HydrophobicContact CG-CD2 3.77Å; R314-F318 HydrophobicContact CG-CE2 3.99Å; R314-F318 WeakPolarHBondContact O-CD2 3.39Å; R314-F318 PolarHBondContact O-N 3.13Å; R314-P325 HydrophobicContact CG-CB 4.44Å; R314-P326 PolarHBondContact NH2-O 3.16Å
315D98.2Very high97.3Very high79 Ų7959.1 Ų59.142%0.42229%0.293SS..Hα-helixtrans-59.9-40.4179.4-70-12.3000111.9M311 I312 I313 R319M311-D315 VanDerWaalsContact O-CG 3.28Å; M311-D315 PolarHBondContact O-N 3.15Å; I312-D315 PolarHBondContact O-N 3.43Å; I313-D315 VanDerWaalsContact C-N 3.34Å; I313-D315 PolarHBondContact O-N 2.9Å; D315-R319 WeakPolarHBondContact O-CB 3.31Å; D315-R319 PolarHBondContact O-N 3.18Å; D315-R319 VanDerWaalsContact O-N 3.12Å
316L98.4Very high97.1Very high11 Ų1160.9 Ų60.96%0.05831%0.306CS..Hα-helixtrans-61-52.8174169.163.9000111.4V252 L255 N256 I259 I312 I313 R314 R319 R320V252-L316 HydrophobicContact CG1-CB 4Å; V252-L316 HydrophobicContact CG1-CD2 3.63Å; V252-L316 HydrophobicContact CG1-CG 4.37Å; L255-L316 HydrophobicContact CB-CD2 4.49Å; L255-L316 HydrophobicContact CD2-CD2 4.04Å; L255-L316 HydrophobicContact CG-CD2 4.12Å; N256-L316 HydrophobicContact CB-CD1 3.8Å; N256-L316 HydrophobicContact CB-CD2 3.83Å; N256-L316 VanDerWaalsContact OD1-CD1 3.29Å; N256-L316 WeakPolarHBondContact OD1-CD1 3.47Å; I259-L316 HydrophobicContact CD1-CD2 4.12Å; I259-L316 HydrophobicContact CD1-CG 4.44Å; I312-L316 PolarHBondContact O-N 2.91Å; I313-L316 WeakPolarHBondContact O-CB 3.12Å; I313-L316 PolarHBondContact O-N 2.65Å; R314-L316 VanDerWaalsContact C-N 3.29Å; R314-L316 PolarHBondContact O-N 2.82Å; L316-R319 PolarHBondContact O-N 3.21Å; L316-R320 HydrophobicContact CD1-CG 4.11Å; L316-R320 WeakPolarHBondContact O-CG 3.23Å; L316-R320 PolarHBondContact O-N 2.87Å
317L98.4Very high97Very high4 Ų467.8 Ų67.82%0.02134%0.335CS..Hα-helixtrans-66.6-41.3-172.1-63.3-176.9000112.1V10 L36 I259 I313 R314 R320 K321V10-L317 HydrophobicContact CB-CD2 4.22Å; V10-L317 HydrophobicContact CG1-CD1 4.12Å; V10-L317 HydrophobicContact CG1-CD2 3.89Å; V10-L317 HydrophobicContact CG2-CD2 4.07Å; L36-L317 HydrophobicContact CD2-CD1 3.75Å; I259-L317 HydrophobicContact CD1-CD2 3.92Å; I313-L317 HydrophobicContact CG2-CD1 3.8Å; I313-L317 HydrophobicContact CG2-CG 4.13Å; I313-L317 WeakPolarHBondContact O-CG 3.45Å; I313-L317 PolarHBondContact O-N 3.42Å; R314-L317 PolarHBondContact O-N 3.25Å; L317-R320 PolarHBondContact O-N 3.34Å; L317-K321 WeakPolarHBondContact O-CG 3.31Å; L317-K321 PolarHBondContact O-N 3.01Å
318F98.2Very high96.9Very high20 Ų2069.1 Ų69.19%0.08834%0.34CS..Hα-helixtrans-71-37.5176.9-81.2-78.3000113.1A33 R314 R320 K321 G322 T323 P325 P326A33-F318 WeakPolarHBondContact O-CE2 3.18Å; R314-F318 HydrophobicContact CG-CD2 3.77Å; R314-F318 HydrophobicContact CG-CE2 3.99Å; R314-F318 WeakPolarHBondContact O-CD2 3.39Å; R314-F318 PolarHBondContact O-N 3.13Å; F318-R320 PolarHBondContact O-N 2.72Å; F318-K321 PolarHBondContact O-N 2.94Å; F318-G322 PolarHBondContact O-N 3.24Å; F318-T323 WeakPolarHBondContact CD1-OG1 2.95Å; F318-T323 PolarHBondContact O-N 3.49Å; F318-P325 HydrophobicContact CB-CB 4.33Å; F318-P325 VanDerWaalsContact CD1-CA 3.49Å; F318-P325 HydrophobicContact CD1-CB 4.12Å; F318-P325 HydrophobicContact CD2-CB 3.64Å; F318-P325 HydrophobicContact CE1-CB 4.4Å; F318-P325 HydrophobicContact CE2-CB 3.95Å; F318-P325 HydrophobicContact CG-CB 3.73Å; F318-P325 HydrophobicContact CG-CG 4.46Å; F318-P325 HydrophobicContact CZ-CB 4.34Å; F318-P326 HydrophobicContact CZ-CG 4.21Å
319R97.1Very high96.8Very high194 Ų19463.6 Ų63.673%0.73232%0.324SS*.Hα-helixtrans-58.4-39.8172.2-172.6-172.4-51.6164.86.1111.6D315 L316 G322D315-R319 WeakPolarHBondContact O-CB 3.31Å; D315-R319 PolarHBondContact O-N 3.18Å; D315-R319 VanDerWaalsContact O-N 3.12Å; L316-R319 PolarHBondContact O-N 3.21Å; R319-G322 PolarHBondContact O-N 2.81Å
320R95.1Very high96.7Very high105 Ų10573.4 Ų73.440%0.39636%0.361SS..Hα-helixtrans-70.6-37.7176.8-72.2-173.962.9693.2113.2I259 S260 L316 L317 F318 G322I259-R320 PolarHBondContact O-NH2 2.84Å; S260-R320 PolarHBondContact OG-NH1 2.92Å; L316-R320 HydrophobicContact CD1-CG 4.11Å; L316-R320 WeakPolarHBondContact O-CG 3.23Å; L316-R320 PolarHBondContact O-N 2.87Å; L317-R320 PolarHBondContact O-N 3.34Å; F318-R320 PolarHBondContact O-N 2.72Å; R320-G322 PolarHBondContact O-N 2.71Å
321K94.3Very high96.6Very high88 Ų8877 Ų7738%0.38338%0.38SS..Hα-helixtrans-71.9-18.5176.1-71.7177.2174.7-170.80112.7G35 D37 L317 F318 T323G35-K321 WeakPolarHBondContact O-CE 3.38Å; G35-K321 PolarHBondContact O-NZ 2.91Å; D37-K321 WeakPolarHBondContact OD1-CE 3.45Å; D37-K321 IonicContact OD1-NZ 3.72Å; D37-K321 PolarHBondContact OD1-NZ 2.87Å; L317-K321 WeakPolarHBondContact O-CG 3.31Å; L317-K321 PolarHBondContact O-N 3.01Å; F318-K321 PolarHBondContact O-N 2.94Å; K321-T323 WeakPolarHBondContact CB-OG1 3.41Å; K321-T323 PolarHBondContact O-N 3.41Å
322G95.3Very high96.4Very high71 Ų7174.9 Ų74.973%0.73237%0.37SS*.THydrogen-bonded Turntrans67.924.6-176.800000112.6F318 R319 R320F318-G322 PolarHBondContact O-N 3.24Å; R319-G322 PolarHBondContact O-N 2.81Å; R320-G322 PolarHBondContact O-N 2.71Å
323T95Very high96.3Very high78 Ų7876.9 Ų76.948%0.47939%0.385SS..SBendtrans-122153.5-177.454.40000110.6F318 K321F318-T323 WeakPolarHBondContact CD1-OG1 2.95Å; F318-T323 PolarHBondContact O-N 3.49Å; K321-T323 WeakPolarHBondContact CB-OG1 3.41Å; K321-T323 PolarHBondContact O-N 3.41Å
324E95.2Very high96.3Very high177 Ų17778.8 Ų78.883%0.82739%0.393SS*.  trans-71.9133.6174.6-166.6177.3173.800110
325P96.2Very high96.3Very high49 Ų4980.1 Ų80.132%0.31840%0.4SS..  trans-60.4142.4172.723.2-31.4000110.8R314 F318R314-P325 HydrophobicContact CG-CB 4.44Å; F318-P325 HydrophobicContact CB-CB 4.33Å; F318-P325 VanDerWaalsContact CD1-CA 3.49Å; F318-P325 HydrophobicContact CD1-CB 4.12Å; F318-P325 HydrophobicContact CD2-CB 3.64Å; F318-P325 HydrophobicContact CE1-CB 4.4Å; F318-P325 HydrophobicContact CE2-CB 3.95Å; F318-P325 HydrophobicContact CG-CB 3.73Å; F318-P325 HydrophobicContact CG-CG 4.46Å; F318-P325 HydrophobicContact CZ-CB 4.34Å
326P95.7Very high96.3Very high68 Ų6879.3 Ų79.344%0.44240%0.4SS..  trans-64.1178.5173.427.2-32.4000110.7A33 R314 F318 L328A33-P326 HydrophobicContact CB-CG 4.17Å; R314-P326 PolarHBondContact NH2-O 3.16Å; F318-P326 HydrophobicContact CZ-CG 4.21Å; P326-L328 PolarHBondContact O-N 3.04Å
327K95.9Very high96.3Very high176 Ų17680.7 Ų80.777%0.76541%0.405SS*.PPolyproline II helixtrans-60.9140170.1-174.4173.8179.31760110.6P329K327-P329 WeakPolarHBondContact O-CD 3.4Å
328L94.9Very high96.3Very high70 Ų7081.7 Ų81.737%0.36642%0.417SS..PPolyproline II helixtrans-63.8127.9173.5-74.2161.6000110.3I306 Y310 M311 P326I306-L328 HydrophobicContact CD1-CB 4.33Å; I306-L328 HydrophobicContact CD1-CD2 3.81Å; Y310-L328 HydrophobicContact CE1-CD2 3.85Å; M311-L328 HydrophobicContact CE-CD1 3.95Å; M311-L328 HydrophobicContact CE-CD2 4.48Å; M311-L328 HydrophobicContact SD-CD1 3.92Å; M311-L328 HydrophobicContact SD-CD2 3.74Å; P326-L328 PolarHBondContact O-N 3.04Å
329P94.9Very high96.2Very high30 Ų3084.4 Ų84.420%0.19544%0.437CS..PPolyproline II helixtrans-59.5148.1166.8-23.936.1000110.6K30 A33 I306 K327K30-P329 HydrophobicContact CG-CB 3.7Å; K30-P329 HydrophobicContact CG-CG 3.9Å; A33-P329 HydrophobicContact CB-CG 3.76Å; I306-P329 VanDerWaalsContact CD1-O 3.31Å; I306-P329 WeakPolarHBondContact CD1-O 3.38Å; K327-P329 WeakPolarHBondContact O-CD 3.4Å
330R94.8Very high96.2Very high209 Ų20975.5 Ų75.579%0.78940%0.404SS*.PPolyproline II helixtrans-75.3145.4-179.9-68.9-177.5175.2176.5-1.7110.8K30K30-R330 WeakPolarHBondContact CE-O 3.38Å; K30-R330 PolarHBondContact NZ-O 2.85Å
331N96.9Very high96.3Very high75 Ų7575.9 Ų75.940%0.40141%0.414SS..PPolyproline II helixtrans-67.3150.6165.1-72.9-8.4000109.8D305 I306D305-N331 WeakPolarHBondContact CA-OD1 3.27Å; D305-N331 WeakPolarHBondContact OD1-CB 3.4Å; I306-N331 PolarHBondContact N-OD1 2.73Å
332T94.5Very high96.3Very high20 Ų2072 Ų7212%0.12340%0.398CS..PPolyproline II helixtrans-69.6145174.457.20000109.6Y23 K334 D515Y23-T332 HydrophobicContact CE1-CG2 4.22Å; T332-K334 WeakPolarHBondContact O-CD 3.41Å; T332-K334 PolarHBondContact O-N 2.61Å; T332-K334 PolarHBondContact O-NZ 3.46Å; T332-K334 PolarHBondContact OG1-NZ 3.06Å; T332-D515 VanDerWaalsContact CB-OD2 3.27Å; T332-D515 WeakPolarHBondContact CB-OD2 3.49Å; T332-D515 PolarHBondContact OG1-OD2 3.41Å
333T97.1Very high96.1Very high84 Ų8475.4 Ų75.452%0.51539%0.392SS..PPolyproline II helixtrans-63.8133.5174.6-53.30000110I335 G514 D515T333-I335 HydrophobicContact CG2-CG1 4.12Å; T333-G514 WeakPolarHBondContact O-CA 3.47Å; T333-D515 PolarHBondContact O-N 3.18Å
334K98.3Very high95.9Very high43 Ų4374.7 Ų74.719%0.18738%0.383CS..BIsolated β-bridgetrans-110.5143.4167-61.898.4174.887.50110.9D305 T332 D515 F517 D584D305-K334 WeakPolarHBondContact OD1-CE 3.06Å; D305-K334 IonicContact OD1-NZ 2.91Å; D305-K334 PolarHBondContact OD1-NZ 3.04Å; D305-K334 WeakPolarHBondContact OD2-CE 3.2Å; D305-K334 IonicContact OD2-NZ 3.51Å; D305-K334 PolarHBondContact OD2-NZ 3.07Å; T332-K334 WeakPolarHBondContact O-CD 3.41Å; T332-K334 PolarHBondContact O-N 2.61Å; T332-K334 PolarHBondContact O-NZ 3.46Å; T332-K334 PolarHBondContact OG1-NZ 3.06Å; K334-D515 CarbonylContact C-O 3.56Å; K334-D515 WeakPolarHBondContact CA-O 3.5Å; K334-D515 HydrophobicContact CG-CB 4.09Å; K334-F517 HydrophobicContact CG-CE2 4.15Å; K334-D584 HydrophobicContact CB-CB 3.99Å; K334-D584 WeakPolarHBondContact CB-O 3.47Å
335I98.5Very high95.6Very high32 Ų3269.2 Ų69.216%0.16436%0.356CS..  trans-130.4133.9-177.8-59.3177.8000109.5T333 Y337 E512 D515 T516T333-I335 HydrophobicContact CG2-CG1 4.12Å; I335-Y337 HydrophobicContact CB-CD1 4.42Å; I335-Y337 HydrophobicContact CB-CE1 3.87Å; I335-Y337 HydrophobicContact CB-CE2 4.27Å; I335-Y337 HydrophobicContact CD1-CE1 4.28Å; I335-Y337 HydrophobicContact CG2-CD1 3.68Å; I335-Y337 HydrophobicContact CG2-CE1 3.48Å; I335-Y337 VanDerWaalsContact CG2-CE1 3.48Å; I335-Y337 HydrophobicContact CG2-CG 4.29Å; I335-E512 HydrophobicContact CD1-CB 3.86Å; I335-E512 HydrophobicContact CD1-CG 3.73Å; I335-D515 PolarHBondContact N-O 3.19Å; I335-T516 VanDerWaalsContact O-CB 3.28Å; I335-T516 WeakPolarHBondContact O-CB 3.46Å; I335-T516 PolarHBondContact O-OG1 3.24Å
336S98.3Very high95.3Very high61 Ų6167.2 Ų67.243%0.42734%0.343SS..  trans-86.3105.7165.4176.20000109.1G338 F582S336-G338 PolarHBondContact O-N 2.93Å; S336-F582 PolarHBondContact OG-O 2.92Å
337Y98.3Very high95.2Very high40 Ų4064 Ų6416%0.15732%0.322CS..  trans-81.36.1177.6-57.2-69.7000113.5I335 V510 E512 G514 T516 L555 F582I335-Y337 HydrophobicContact CB-CD1 4.42Å; I335-Y337 HydrophobicContact CB-CE1 3.87Å; I335-Y337 HydrophobicContact CB-CE2 4.27Å; I335-Y337 HydrophobicContact CD1-CE1 4.28Å; I335-Y337 HydrophobicContact CG2-CD1 3.68Å; I335-Y337 HydrophobicContact CG2-CE1 3.48Å; I335-Y337 VanDerWaalsContact CG2-CE1 3.48Å; I335-Y337 HydrophobicContact CG2-CG 4.29Å; Y337-V510 HydrophobicContact CD1-CG2 4.11Å; Y337-V510 HydrophobicContact CE1-CB 4.38Å; Y337-V510 HydrophobicContact CE1-CG1 3.78Å; Y337-V510 HydrophobicContact CE1-CG2 4.02Å; Y337-E512 WeakPolarHBondContact CE1-O 3.34Å; Y337-E512 PolarHBondContact OH-O 3.22Å; Y337-G514 PolarHBondContact OH-N 3.4Å; Y337-G514 PolarHBondContact OH-O 3.25Å; Y337-T516 HydrophobicContact CD2-CG2 3.94Å; Y337-T516 HydrophobicContact CE2-CG2 3.76Å; Y337-L555 HydrophobicContact CD2-CD1 4.48Å; Y337-L555 HydrophobicContact CE2-CD1 3.5Å; Y337-L555 VanDerWaalsContact CE2-CD1 3.5Å; Y337-F582 HydrophobicContact CD2-CB 4.25Å; Y337-F582 HydrophobicContact CD2-CD1 4.16Å; Y337-F582 HydrophobicContact CD2-CG 4.12Å
338G97.4Very high95.2Very high26 Ų2655.6 Ų55.627%0.26829%0.286SS..EExtended strand (participates in β ladder)trans75.6-160.4177.800000114.4S336 F582S336-G338 PolarHBondContact O-N 2.93Å; G338-F582 PolarHBondContact O-N 2.87Å
339C97.5Very high95.2Very high77 Ų7753.3 Ų53.352%0.5227%0.274SS..EExtended strand (participates in β ladder)trans-87.7138.3-173.8178.70000111.9H579 I580C339-H579 VanDerWaalsContact SG-CD2 3.58Å; C339-I580 CarbonylContact C-O 3.56Å; C339-I580 WeakPolarHBondContact CA-O 3.38Å
340V97.6Very high94.9Very high6 Ų655 Ų554%0.03628%0.279CS..EExtended strand (participates in β ladder)trans-121.2118.3175.9-174.90000110M342 F508 I562 H579 I580 F582V340-M342 HydrophobicContact CG1-SD 4.23Å; V340-F508 HydrophobicContact CG1-CB 4.41Å; V340-F508 HydrophobicContact CG2-CB 3.61Å; V340-F508 HydrophobicContact CG2-CD1 4.24Å; V340-F508 HydrophobicContact CG2-CG 4.05Å; V340-I562 HydrophobicContact CG1-CG2 4.12Å; V340-H579 VanDerWaalsContact O-CA 3.27Å; V340-H579 WeakPolarHBondContact O-CA 3.49Å; V340-H579 WeakPolarHBondContact O-CB 3.41Å; V340-I580 HydrophobicContact CB-CD1 3.93Å; V340-I580 HydrophobicContact CB-CG1 4.11Å; V340-I580 HydrophobicContact CG2-CD1 4.06Å; V340-I580 PolarHBondContact N-O 3.33Å; V340-I580 PolarHBondContact O-N 2.82Å; V340-I580 VanDerWaalsContact O-N 3.13Å; V340-F582 HydrophobicContact CG2-CD2 3.97Å; V340-F582 HydrophobicContact CG2-CE2 3.69Å
341N95.9Very high94.5Very high114 Ų11446.3 Ų46.361%0.6125%0.248SC*.EExtended strand (participates in β ladder)trans-69.3131172-69.2-28.3000110.7
342M94.6Very high93.8Very high6 Ų652.2 Ų52.23%0.0327%0.271CS..  trans-108.2134.6-176.1-59.1-60.3-68.500109.9V340 F523 I562 I564 V578 I580V340-M342 HydrophobicContact CG1-SD 4.23Å; M342-F523 HydrophobicContact CB-CZ 4.21Å; M342-F523 HydrophobicContact CG-CE2 4.12Å; M342-F523 HydrophobicContact CG-CZ 4.24Å; M342-I562 HydrophobicContact CE-CG1 4.43Å; M342-I562 HydrophobicContact CE-CG2 4.03Å; M342-I562 HydrophobicContact SD-CG2 3.74Å; M342-I564 HydrophobicContact CE-CB 4.28Å; M342-I564 HydrophobicContact CE-CD1 3.96Å; M342-I564 HydrophobicContact CE-CG1 3.84Å; M342-V578 HydrophobicContact CB-CB 4.34Å; M342-V578 HydrophobicContact CB-CG1 4.04Å; M342-V578 WeakPolarHBondContact CB-O 3.39Å; M342-V578 PolarHBondContact N-O 2.92Å; M342-I580 HydrophobicContact CG-CG1 4.39Å; M342-I580 HydrophobicContact CG-CG2 4.28Å; M342-I580 HydrophobicContact SD-CG1 4.08Å
343K92Very high93.5Very high142 Ų14252.8 Ų52.862%0.61728%0.277SS*.EExtended strand (participates in β ladder)trans-116134.3179.9-63.7-177.9179.9-177.20110.2K345 Y504 H505K343-K345 PolarHBondContact O-N 3.42Å; K343-Y504 CarbonylContact O-C 3.56Å; K343-Y504 VanDerWaalsContact O-CA 3.3Å; K343-Y504 WeakPolarHBondContact O-CA 3.16Å; K343-H505 PolarHBondContact N-O 2.9Å; K343-H505 PolarHBondContact O-N 2.81Å
344F90.1Very high93.2Very high63 Ų6354.1 Ų54.128%0.27629%0.287SS..EExtended strand (participates in β ladder)trans-56137.1170.1177.1-96.6000110.4S346 W497 S502 Y504F344-S346 WeakPolarHBondContact CE2-O 3.23Å; F344-S346 WeakPolarHBondContact CZ-O 3.23Å; F344-W497 HydrophobicContact CZ-CB 4.14Å; F344-W497 AromaticContact CZ-CD1 3.66Å; F344-W497 HydrophobicContact CZ-CG 4.17Å; F344-S502 WeakPolarHBondContact CE2-OG 3.18Å; F344-Y504 HydrophobicContact CB-CD1 4.19Å; F344-Y504 HydrophobicContact CB-CE1 3.9Å; F344-Y504 HydrophobicContact CD2-CE1 4.42Å
345K88.5Confident93.1Very high62 Ų6255.1 Ų55.127%0.2730%0.297SS..EExtended strand (participates in β ladder)trans-129.9-38.3-179.1-71.9-58-177.3-176.40114.9K343 V483 I503 H505K343-K345 PolarHBondContact O-N 3.42Å; K345-V483 HydrophobicContact CB-CG1 4.12Å; K345-V483 HydrophobicContact CB-CG2 4.1Å; K345-V483 HydrophobicContact CG-CG1 4.22Å; K345-I503 PolarHBondContact N-O 2.79Å; K345-H505 HydrophobicContact CD-CB 4.42Å; K345-H505 HydrophobicContact CG-CB 3.47Å; K345-H505 VanDerWaalsContact CG-CB 3.47Å
346S91.2Very high93.1Very high7 Ų756 Ų565%0.04930%0.303CS..EExtended strand (participates in β ladder)trans-163.9177-167.8-166.80000109.9F344 E350 I482 I503F344-S346 WeakPolarHBondContact CE2-O 3.23Å; F344-S346 WeakPolarHBondContact CZ-O 3.23Å; S346-E350 PolarHBondContact OG-OE2 2.77Å; S346-I482 VanDerWaalsContact OG-CG2 3.25Å; S346-I482 WeakPolarHBondContact OG-CG2 3.33Å; S346-I503 PolarHBondContact N-O 2.83Å; S346-I503 PolarHBondContact O-N 2.85Å
347H93.5Very high93.1Very high0 Ų062.2 Ų62.20%032%0.318CS..EExtended strand (participates in β ladder)trans-128.6151.9169.9-160.8-93.2000110.9L349 E350 W497 P498 P500 G501 S502H347-L349 WeakPolarHBondContact ND1-CB 3.21Å; H347-L349 VanDerWaalsContact ND1-CG 3.33Å; H347-L349 WeakPolarHBondContact ND1-CG 3.13Å; H347-L349 PolarHBondContact ND1-N 3.02Å; H347-L349 VanDerWaalsContact ND1-N 3.18Å; H347-L349 PolarHBondContact O-N 3.03Å; H347-L349 VanDerWaalsContact O-N 3.17Å; H347-E350 HydrophobicContact CB-CG 4.38Å; H347-E350 WeakPolarHBondContact O-CB 3.3Å; H347-E350 PolarHBondContact O-N 3.13Å; H347-W497 HydrophobicContact CB-CB 4.35Å; H347-W497 HydrophobicContact CB-CD2 3.71Å; H347-W497 HydrophobicContact CB-CE3 3.93Å; H347-W497 HydrophobicContact CB-CG 3.9Å; H347-W497 AromaticContact CG-CE3 3.82Å; H347-W497 AromaticContact ND1-CE3 3.97Å; H347-P498 PolarHBondContact CD2-O 3.21Å; H347-P498 PolarHBondContact NE2-O 3.06Å; H347-P500 PolarHBondContact CE1-O 3.35Å; H347-P500 PolarHBondContact NE2-O 3.42Å; H347-G501 CarbonylContact C-O 3.57Å; H347-G501 WeakPolarHBondContact CA-O 3.46Å; H347-G501 PolarHBondContact CD2-O 2.93Å; H347-G501 VanDerWaalsContact NE2-C 3.33Å; H347-G501 WeakPolarHBondContact NE2-CA 3.39Å; H347-S502 PolarHBondContact CD2-N 2.75Å
348L95.2Very high93.1Very high0 Ų061.8 Ų61.80%032%0.321CS..G310 helixtrans-55-32.8173.3-72.9-178000112.1E350 N351 F373 I375 I437 I476 P479 I482 G501 I503 T565 L567L348-E350 PolarHBondContact O-N 3.48Å; L348-N351 WeakPolarHBondContact O-CB 3.47Å; L348-N351 PolarHBondContact O-N 3.38Å; L348-F373 HydrophobicContact CD1-CD1 4.48Å; L348-F373 HydrophobicContact CD1-CG 4.41Å; L348-I375 WeakPolarHBondContact O-CD1 3.43Å; L348-I437 HydrophobicContact CB-CD1 3.85Å; L348-I437 HydrophobicContact CD1-CD1 4.19Å; L348-I437 HydrophobicContact CD1-CG2 4.41Å; L348-I476 HydrophobicContact CB-CD1 4.04Å; L348-I476 HydrophobicContact CD2-CD1 4.05Å; L348-I476 HydrophobicContact CD2-CG2 4.45Å; L348-I476 HydrophobicContact CG-CD1 4.45Å; L348-P479 HydrophobicContact CD2-CB 3.85Å; L348-I482 HydrophobicContact CD2-CD1 3.88Å; L348-G501 PolarHBondContact N-O 3Å; L348-I503 HydrophobicContact CD2-CD1 4.18Å; L348-T565 HydrophobicContact CD1-CG2 3.88Å; L348-T565 HydrophobicContact CD2-CG2 4.06Å; L348-T565 HydrophobicContact CG-CG2 3.82Å; L348-L567 HydrophobicContact CD1-CD2 4.07Å
349L93.6Very high93.1Very high23 Ų2365.1 Ų65.112%0.1233%0.329CS..G310 helixtrans-68.3-11.9177.4-65.2175.3000114.2H347 N351 I375 Y402 Y410 T435 I437 W497H347-L349 WeakPolarHBondContact ND1-CB 3.21Å; H347-L349 VanDerWaalsContact ND1-CG 3.33Å; H347-L349 WeakPolarHBondContact ND1-CG 3.13Å; H347-L349 PolarHBondContact ND1-N 3.02Å; H347-L349 VanDerWaalsContact ND1-N 3.18Å; H347-L349 PolarHBondContact O-N 3.03Å; H347-L349 VanDerWaalsContact O-N 3.17Å; L349-N351 VanDerWaalsContact C-N 3.26Å; L349-I375 HydrophobicContact CD2-CD1 4.42Å; L349-I375 HydrophobicContact CD2-CG2 4.37Å; L349-Y402 HydrophobicContact CD1-CD1 4.1Å; L349-Y402 HydrophobicContact CD1-CE1 4.41Å; L349-Y402 HydrophobicContact CD1-CG 4.25Å; L349-Y410 HydrophobicContact CD1-CD1 3.81Å; L349-Y410 HydrophobicContact CD1-CD2 4.3Å; L349-Y410 HydrophobicContact CD1-CE1 4.21Å; L349-Y410 HydrophobicContact CD1-CG 3.85Å; L349-T435 HydrophobicContact CD2-CG2 3.57Å; L349-I437 HydrophobicContact CD2-CD1 3.82Å; L349-I437 HydrophobicContact CD2-CG1 3.94Å; L349-I437 HydrophobicContact CG-CD1 4.09Å; L349-W497 HydrophobicContact CB-CE3 4.49Å; L349-W497 HydrophobicContact CB-CH2 4.23Å; L349-W497 HydrophobicContact CB-CZ3 3.74Å; L349-W497 HydrophobicContact CD1-CE3 4.43Å; L349-W497 HydrophobicContact CD1-CZ3 4Å
350E90.3Very high93.1Very high64 Ų6465.1 Ų65.130%0.29932%0.321SS..G310 helixtrans-86.87.3174.6-66.2-169.1143.100113.1S346 H347 L348 K352 W497S346-E350 PolarHBondContact OG-OE2 2.77Å; H347-E350 HydrophobicContact CB-CG 4.38Å; H347-E350 WeakPolarHBondContact O-CB 3.3Å; H347-E350 PolarHBondContact O-N 3.13Å; L348-E350 PolarHBondContact O-N 3.48Å; E350-K352 WeakPolarHBondContact O-CG 3.26Å; E350-K352 PolarHBondContact O-N 3.45Å; E350-W497 HydrophobicContact CG-CH2 3.82Å; E350-W497 HydrophobicContact CG-CZ2 3.27Å; E350-W497 WeakPolarHBondContact OE1-CZ2 3.43Å; E350-W497 PolarHBondContact OE1-NE1 3.05Å
351N85.3Confident93.1Very high27 Ų2765.9 Ų65.914%0.14433%0.326CS..  trans-59131.1179.5-166.8-28.4000111.7L348 L349 A353 I375 I476 I482L348-N351 WeakPolarHBondContact O-CB 3.47Å; L348-N351 PolarHBondContact O-N 3.38Å; L349-N351 VanDerWaalsContact C-N 3.26Å; N351-A353 VanDerWaalsContact OD1-CB 3.28Å; N351-A353 WeakPolarHBondContact OD1-CB 3.38Å; N351-A353 PolarHBondContact OD1-N 3.19Å; N351-I375 HydrophobicContact CB-CD1 4.23Å; N351-I476 WeakPolarHBondContact ND2-CG1 3.33Å; N351-I482 HydrophobicContact CB-CD1 4.09Å
352K82.6Confident93.2Very high200 Ų20063 Ų6387%0.8731%0.31SS*.  trans-105.515.5-177-58.7-171.1178-177.10113.8E350E350-K352 WeakPolarHBondContact O-CG 3.26Å; E350-K352 PolarHBondContact O-N 3.45Å
353A87.5Confident93.3Very high31 Ų3164 Ų6426%0.25632%0.315SS..SBendtrans-61.5157.8175.200000111.3N351 V355 I474N351-A353 VanDerWaalsContact OD1-CB 3.28Å; N351-A353 WeakPolarHBondContact OD1-CB 3.38Å; N351-A353 PolarHBondContact OD1-N 3.19Å; A353-V355 PolarHBondContact O-N 2.87Å; A353-I474 HydrophobicContact CB-CG2 3.71Å
354P91.3Very high93.6Very high113 Ų11357.3 Ų57.373%0.73429%0.286SS*.PPolyproline II helixtrans-54.3137179.3-26.935.5000112.8
355V96.1Very high93.9Very high64 Ų6454.3 Ų54.339%0.38827%0.273SS..PPolyproline II helixtrans-90.5123.9179.8-176.40000109.9A353 T472 I474A353-V355 PolarHBondContact O-N 2.87Å; V355-T472 HydrophobicContact CG1-CG2 3.97Å; V355-I474 HydrophobicContact CG2-CD1 3.9Å; V355-I474 HydrophobicContact CG2-CG1 4Å
356T98.1Very high94.3Very high49 Ų4954.2 Ų54.230%0.30128%0.28SS..EExtended strand (participates in β ladder)trans-92.2139.9167.7-590000109.9L362 L367 T472 M473T356-L362 HydrophobicContact CG2-CD1 4.32Å; T356-L367 HydrophobicContact CG2-CD2 3.91Å; T356-T472 CarbonylContact O-C 3.4Å; T356-T472 WeakPolarHBondContact O-CA 3.46Å; T356-M473 HydrophobicContact CG2-CE 4.31Å; T356-M473 PolarHBondContact N-O 3.43Å; T356-M473 PolarHBondContact O-N 3.17Å
357R98.4Very high94.5Very high192 Ų19255 Ų5573%0.72528%0.284SS*.EExtended strand (participates in β ladder)trans-115140.2174.1-70.7-179.6178.684.7-1110.2W471 T472R357-W471 WeakPolarHBondContact CA-O 3.34Å; R357-T472 HydrophobicContact CG-CG2 4.03Å
358S98.2Very high94.6Very high32 Ų3261.6 Ų61.622%0.22431%0.309CS..EExtended strand (participates in β ladder)trans-154.2148.1176176.80000109.2F360 D470 W471S358-F360 WeakPolarHBondContact CB-O 3.34Å; S358-F360 PolarHBondContact O-N 2.83Å; S358-F360 PolarHBondContact OG-N 2.93Å; S358-F360 PolarHBondContact OG-O 2.74Å; S358-D470 CarbonylContact O-C 3.53Å; S358-W471 PolarHBondContact N-O 3.22Å; S358-W471 PolarHBondContact O-N 2.79Å
359E97.9Very high94.7Very high95 Ų9561.9 Ų61.944%0.44431%0.31SS..SBendtrans-59.2-37.3175.2-173.7176.9179.200111.3R469 D470E359-R469 HydrophobicContact CG-CB 4.34Å; E359-R469 HydrophobicContact CG-CG 4.46Å; E359-R469 CarbonylContact O-C 3.39Å; E359-R469 WeakPolarHBondContact O-CA 3.49Å; E359-R469 IonicContact OE1-CZ 3.99Å; E359-R469 IonicContact OE1-NH1 2.73Å; E359-R469 PolarHBondContact OE1-NH1 3.14Å; E359-D470 PolarHBondContact O-N 2.95Å
360F97.6Very high94.8Very high78 Ų7862.1 Ų62.134%0.34231%0.309SS..SBendtrans-119.4154.1179-58.3-76.3000111.2S358 L362 R469S358-F360 WeakPolarHBondContact CB-O 3.34Å; S358-F360 PolarHBondContact O-N 2.83Å; S358-F360 PolarHBondContact OG-N 2.93Å; S358-F360 PolarHBondContact OG-O 2.74Å; F360-L362 PolarHBondContact O-N 3.11Å; F360-R469 HydrophobicContact CE1-CG 4.36Å; F360-R469 VanDerWaalsContact CE1-CZ 3.49Å; F360-R469 VanDerWaalsContact CZ-CZ 3.45Å
361P97.4Very high95Very high22 Ų2261.3 Ų61.314%0.14331%0.307CS..PPolyproline II helixtrans-62.5136.717727.5-33.3000110.5Y376 I457 W471P361-Y376 HydrophobicContact CB-CD1 4.02Å; P361-Y376 HydrophobicContact CB-CE1 3.95Å; P361-I457 HydrophobicContact CB-CB 3.92Å; P361-I457 HydrophobicContact CB-CD1 4.42Å; P361-I457 HydrophobicContact CB-CG2 3.78Å; P361-I457 HydrophobicContact CG-CB 4.26Å; P361-I457 HydrophobicContact CG-CG2 3.55Å; P361-W471 HydrophobicContact CB-CD2 4.38Å; P361-W471 HydrophobicContact CB-CG 4.32Å
362L97.6Very high95.4Very high54 Ų5460 Ų6028%0.28330%0.3SS..PPolyproline II helixtrans-94.8146.2173.7-59175.9000109.9T356 F360 L367 M374 Y376 M473T356-L362 HydrophobicContact CG2-CD1 4.32Å; F360-L362 PolarHBondContact O-N 3.11Å; L362-L367 HydrophobicContact CD1-CD2 3.95Å; L362-M374 WeakPolarHBondContact O-CE 3.41Å; L362-Y376 WeakPolarHBondContact O-CE1 3.06Å; L362-Y376 PolarHBondContact O-OH 3.45Å; L362-M473 HydrophobicContact CB-SD 3.83Å; L362-M473 HydrophobicContact CD1-CE 4.31Å; L362-M473 HydrophobicContact CD1-SD 4.41Å; L362-M473 HydrophobicContact CG-CE 4.29Å; L362-M473 HydrophobicContact CG-SD 4.04Å; L362-M473 PolarHBondContact N-SD 2.97Å; L362-M473 VanDerWaalsContact N-SD 3.38Å
363I96.9Very high96.1Very high27 Ų2750.5 Ų50.514%0.13826%0.259CS..PPolyproline II helixtrans-63.8155.6169.159.9172.2000111P103 E365 S366 V454 K455 T458P103-I363 HydrophobicContact CG-CD1 4.14Å; I363-E365 VanDerWaalsContact C-N 3.27Å; I363-E365 HydrophobicContact CD1-CB 4.35Å; I363-E365 PolarHBondContact O-N 3.42Å; I363-S366 VanDerWaalsContact CG1-OG 3.26Å; I363-S366 WeakPolarHBondContact CG1-OG 3.2Å; I363-S366 WeakPolarHBondContact O-CB 3.45Å; I363-S366 PolarHBondContact O-N 3.11Å; I363-V454 HydrophobicContact CB-CB 4.33Å; I363-V454 HydrophobicContact CD1-CB 3.9Å; I363-V454 HydrophobicContact CD1-CG1 3.62Å; I363-V454 HydrophobicContact CD1-CG2 4.39Å; I363-V454 HydrophobicContact CG2-CB 4.27Å; I363-V454 HydrophobicContact CG2-CG2 4.09Å; I363-K455 WeakPolarHBondContact CA-O 3.44Å; I363-T458 HydrophobicContact CG2-CG2 4.07Å
364M97.7Very high96.6Very high0 Ų049 Ų490%025%0.247CC..G310 helixtrans-60.3-37.8-175-69.4179.763.800112.3S366 L367 R368 Q369 M374 N440 K455M364-S366 VanDerWaalsContact C-N 3.29Å; M364-S366 PolarHBondContact O-N 2.92Å; M364-L367 CarbonylContact O-C 3.58Å; M364-L367 PolarHBondContact O-N 3.34Å; M364-R368 PolarHBondContact O-N 3.31Å; M364-Q369 CarbonylContact C-O 3.59Å; M364-Q369 VanDerWaalsContact C-O 3.29Å; M364-Q369 HydrophobicContact CB-CB 4.23Å; M364-Q369 VanDerWaalsContact CB-O 3.25Å; M364-Q369 WeakPolarHBondContact CB-O 3.11Å; M364-Q369 HydrophobicContact CE-CB 4.24Å; M364-Q369 HydrophobicContact CE-CG 3.44Å; M364-Q369 VanDerWaalsContact CE-CG 3.44Å; M364-Q369 PolarHBondContact O-N 3.21Å; M364-M374 HydrophobicContact CB-SD 4.21Å; M364-M374 HydrophobicContact CE-CB 4.1Å; M364-M374 HydrophobicContact CG-CB 3.95Å; M364-M374 HydrophobicContact CG-CG 4.5Å; M364-M374 HydrophobicContact CG-SD 3.76Å; M364-M374 HydrophobicContact SD-CB 4.29Å; M364-N440 HydrophobicContact CE-CB 4.09Å; M364-N440 HydrophobicContact SD-CB 4.26Å; M364-K455 HydrophobicContact CB-CB 4.21Å; M364-K455 HydrophobicContact CG-CB 4.2Å; M364-K455 PolarHBondContact N-O 3.01Å; M364-K455 HydrophobicContact SD-CB 3.65Å
365E97.3Very high96.9Very high0 Ų044.1 Ų44.10%021%0.214CC..G310 helixtrans-62.5-36.9-178.3-63.372.9-157.600111.6V96 L99 R100 I363 L367 R368 Y370 H443 V454 K455V96-E365 HydrophobicContact CG1-CG 3.96Å; L99-E365 HydrophobicContact CB-CG 4.17Å; R100-E365 HydrophobicContact CB-CB 4Å; R100-E365 WeakPolarHBondContact CD-O 3.27Å; R100-E365 WeakPolarHBondContact CG-O 3.43Å; I363-E365 VanDerWaalsContact C-N 3.27Å; I363-E365 HydrophobicContact CD1-CB 4.35Å; I363-E365 PolarHBondContact O-N 3.42Å; E365-L367 PolarHBondContact O-N 3.17Å; E365-R368 WeakPolarHBondContact O-CA 3.46Å; E365-R368 PolarHBondContact O-N 2.84Å; E365-Y370 HydrophobicContact CB-CE1 4.23Å; E365-Y370 HydrophobicContact CG-CD1 4.26Å; E365-Y370 HydrophobicContact CG-CE1 4.38Å; E365-H443 IonicContact OE1-NE2 2.8Å; E365-V454 WeakPolarHBondContact OE2-CB 3.35Å; E365-K455 WeakPolarHBondContact OE1-CB 3.27Å; E365-K455 WeakPolarHBondContact OE1-CG 3.36Å; E365-K455 PolarHBondContact OE1-N 2.92Å; E365-K455 PolarHBondContact OE2-N 2.84Å
366S96.2Very high97Very high61 Ų6141 Ų4143%0.42720%0.196SC..G310 helixtrans-60-28176.8-66.70000112.5I363 M364I363-S366 VanDerWaalsContact CG1-OG 3.26Å; I363-S366 WeakPolarHBondContact CG1-OG 3.2Å; I363-S366 WeakPolarHBondContact O-CB 3.45Å; I363-S366 PolarHBondContact O-N 3.11Å; M364-S366 VanDerWaalsContact C-N 3.29Å; M364-S366 PolarHBondContact O-N 2.92Å
367L96.5Very high97Very high24 Ų2439.6 Ų39.613%0.12619%0.188CC..G310 helixtrans-99.812.8175.5-57.2-169000113.4T356 L362 M364 E365 Q369 M374 M473 P475T356-L367 HydrophobicContact CG2-CD2 3.91Å; L362-L367 HydrophobicContact CD1-CD2 3.95Å; M364-L367 CarbonylContact O-C 3.58Å; M364-L367 PolarHBondContact O-N 3.34Å; E365-L367 PolarHBondContact O-N 3.17Å; L367-Q369 PolarHBondContact O-N 3.29Å; L367-M374 HydrophobicContact CD1-CE 3.64Å; L367-M374 HydrophobicContact CD1-SD 4.08Å; L367-M374 HydrophobicContact CG-CE 4.39Å; L367-M473 HydrophobicContact CD1-CB 3.76Å; L367-M473 HydrophobicContact CD1-SD 4.45Å; L367-P475 HydrophobicContact CB-CG 3.85Å; L367-P475 HydrophobicContact CD1-CG 4.09Å
368R95.7Very high96.9Very high138 Ų13830.7 Ų30.752%0.52116%0.155SC..THydrogen-bonded Turntrans57.133.1-177.2-42.1-169.5175.1-157.94.7112.9E51 R100 M364 E365E51-R368 IonicContact OE2-CZ 2.95Å; E51-R368 IonicContact OE2-NH1 3.04Å; E51-R368 PolarHBondContact OE2-NH1 2.84Å; R100-R368 VanDerWaalsContact NH1-CG 3.32Å; R100-R368 VanDerWaalsContact NH1-NE 3.2Å; M364-R368 PolarHBondContact O-N 3.31Å; E365-R368 WeakPolarHBondContact O-CA 3.46Å; E365-R368 PolarHBondContact O-N 2.84Å
369Q96Very high96.8Very high6 Ų634.1 Ų34.13%0.02817%0.174CC..  trans-100.6106.9169.9-172.968.140.800107.4M364 L367 N371 P475 I476M364-Q369 CarbonylContact C-O 3.59Å; M364-Q369 VanDerWaalsContact C-O 3.29Å; M364-Q369 HydrophobicContact CB-CB 4.23Å; M364-Q369 VanDerWaalsContact CB-O 3.25Å; M364-Q369 WeakPolarHBondContact CB-O 3.11Å; M364-Q369 HydrophobicContact CE-CB 4.24Å; M364-Q369 HydrophobicContact CE-CG 3.44Å; M364-Q369 VanDerWaalsContact CE-CG 3.44Å; M364-Q369 PolarHBondContact O-N 3.21Å; L367-Q369 PolarHBondContact O-N 3.29Å; Q369-N371 PolarHBondContact NE2-O 3.03Å; Q369-P475 HydrophobicContact CB-CB 4.11Å; Q369-P475 HydrophobicContact CG-CB 4.34Å; Q369-I476 PolarHBondContact NE2-O 2.81Å
370Y95.5Very high96.6Very high27 Ų2730.1 Ų30.111%0.10616%0.156CC..  trans-101.2-11.6-174.6-57.4-48.4000113.5V96 W97 R100 E365 N440 H443V96-Y370 HydrophobicContact CB-CD1 4.03Å; V96-Y370 HydrophobicContact CB-CG 4.18Å; V96-Y370 HydrophobicContact CG1-CD1 3.52Å; V96-Y370 HydrophobicContact CG1-CE1 4.29Å; V96-Y370 HydrophobicContact CG1-CG 4.05Å; W97-Y370 HydrophobicContact CB-CE1 4.33Å; W97-Y370 HydrophobicContact CB-CE2 4.26Å; W97-Y370 WeakPolarHBondContact CB-OH 3.49Å; R100-Y370 WeakPolarHBondContact CD-OH 3.33Å; R100-Y370 PolarHBondContact NE-OH 2.94Å; R100-Y370 PolarHBondContact NH1-OH 2.92Å; E365-Y370 HydrophobicContact CB-CE1 4.23Å; E365-Y370 HydrophobicContact CG-CD1 4.26Å; E365-Y370 HydrophobicContact CG-CE1 4.38Å; Y370-N440 PolarHBondContact O-ND2 3.02Å; Y370-H443 PolarHBondContact O-CE1 3.31Å
371N94.4Very high96Very high47 Ų4733 Ų3325%0.25118%0.18SC..SBendtrans-152.1175.8-1754.266.8000109.6F280 Q369 F373F280-N371 HydrophobicContact CB-CB 3.6Å; F280-N371 HydrophobicContact CD2-CB 3.9Å; F280-N371 HydrophobicContact CG-CB 3.99Å; Q369-N371 PolarHBondContact NE2-O 3.03Å; N371-F373 PolarHBondContact O-N 3.32Å
372G95.1Very high95.3Very high0 Ų032.4 Ų32.40%018%0.176CC..SBendtrans66.6-118.5173.700000113N440G372-N440 PolarHBondContact O-N 3.44Å
373F97Very high94Very high0 Ų034.3 Ų34.30%019%0.192CC..EExtended strand (participates in β ladder)trans-134.8151.4-165.4-45.6-87.6000114.5F280 L348 N371 I437 A438 E439 I476 P479 I527 L567F280-F373 HydrophobicContact CE1-CE2 4.29Å; F280-F373 HydrophobicContact CZ-CD2 4.46Å; F280-F373 AromaticContact CZ-CE2 3.88Å; F280-F373 HydrophobicContact CZ-CE2 3.88Å; L348-F373 HydrophobicContact CD1-CD1 4.48Å; L348-F373 HydrophobicContact CD1-CG 4.41Å; N371-F373 PolarHBondContact O-N 3.32Å; F373-I437 HydrophobicContact CB-CG2 4.01Å; F373-I437 HydrophobicContact CD1-CG2 4.07Å; F373-I437 HydrophobicContact CG-CG2 4.39Å; F373-A438 CarbonylContact C-O 3.58Å; F373-A438 WeakPolarHBondContact CA-O 3.15Å; F373-E439 HydrophobicContact CD1-CB 3.75Å; F373-E439 HydrophobicContact CD1-CG 4.08Å; F373-E439 HydrophobicContact CE1-CB 3.76Å; F373-E439 HydrophobicContact CE1-CG 3.64Å; F373-I476 HydrophobicContact CB-CB 4.07Å; F373-I476 HydrophobicContact CB-CD1 3.96Å; F373-I476 HydrophobicContact CB-CG1 4.15Å; F373-I476 WeakPolarHBondContact O-CB 3.47Å; F373-I476 PolarHBondContact O-N 3.14Å; F373-P479 HydrophobicContact CD2-CB 4.29Å; F373-P479 HydrophobicContact CD2-CG 4.48Å; F373-P479 HydrophobicContact CE2-CB 4.3Å; F373-P479 HydrophobicContact CE2-CG 4.28Å; F373-I527 HydrophobicContact CE2-CD1 3.62Å; F373-I527 HydrophobicContact CZ-CD1 4.07Å; F373-L567 HydrophobicContact CE1-CD1 3.83Å; F373-L567 HydrophobicContact CE1-CD2 3.9Å; F373-L567 HydrophobicContact CZ-CD1 3.84Å; F373-L567 HydrophobicContact CZ-CD2 4.16Å
374M97.3Very high92.9Very high0 Ų041.7 Ų41.70%022%0.218CC..EExtended strand (participates in β ladder)trans-137.7132.2170.1-178.9165.3144.300110.2L362 M364 L367 Y376 A438 M473L362-M374 WeakPolarHBondContact O-CE 3.41Å; M364-M374 HydrophobicContact CB-SD 4.21Å; M364-M374 HydrophobicContact CE-CB 4.1Å; M364-M374 HydrophobicContact CG-CB 3.95Å; M364-M374 HydrophobicContact CG-CG 4.5Å; M364-M374 HydrophobicContact CG-SD 3.76Å; M364-M374 HydrophobicContact SD-CB 4.29Å; L367-M374 HydrophobicContact CD1-CE 3.64Å; L367-M374 HydrophobicContact CD1-SD 4.08Å; L367-M374 HydrophobicContact CG-CE 4.39Å; M374-Y376 HydrophobicContact CB-CE2 4.04Å; M374-Y376 HydrophobicContact CE-CD1 4Å; M374-Y376 HydrophobicContact CE-CD2 4.41Å; M374-Y376 HydrophobicContact CE-CE1 3.27Å; M374-Y376 HydrophobicContact CE-CE2 3.74Å; M374-Y376 WeakPolarHBondContact CE-OH 3.49Å; M374-Y376 HydrophobicContact CG-CD2 4.24Å; M374-Y376 HydrophobicContact CG-CE2 3.77Å; M374-Y376 HydrophobicContact SD-CE2 4.11Å; M374-A438 PolarHBondContact N-O 3.49Å; M374-A438 PolarHBondContact O-N 2.88Å; M374-M473 HydrophobicContact CE-CB 3.61Å; M374-M473 HydrophobicContact CE-CG 3.55Å; M374-M473 HydrophobicContact CE-SD 3.87Å
375I98.2Very high91.9Very high10 Ų1046.7 Ų46.75%0.05125%0.245CC..EExtended strand (participates in β ladder)trans-88.2130.7174.9-53.6174.4000108.1L348 L349 N351 T435 I436 I437 M473 I474 I476L348-I375 WeakPolarHBondContact O-CD1 3.43Å; L349-I375 HydrophobicContact CD2-CD1 4.42Å; L349-I375 HydrophobicContact CD2-CG2 4.37Å; N351-I375 HydrophobicContact CB-CD1 4.23Å; I375-T435 HydrophobicContact CG2-CG2 3.63Å; I375-I436 CarbonylContact C-O 3.56Å; I375-I436 WeakPolarHBondContact CA-O 3.39Å; I375-I437 HydrophobicContact CG1-CG1 4.37Å; I375-M473 CarbonylContact O-C 3.53Å; I375-M473 WeakPolarHBondContact O-CA 3.47Å; I375-I474 HydrophobicContact CB-CB 4.18Å; I375-I474 HydrophobicContact CD1-CB 4.46Å; I375-I474 PolarHBondContact N-O 2.74Å; I375-I474 PolarHBondContact O-N 3.17Å; I375-I476 HydrophobicContact CD1-CD1 3.99Å; I375-I476 HydrophobicContact CD1-CG1 4.39Å; I375-I476 HydrophobicContact CG1-CD1 3.86Å; I375-I476 HydrophobicContact CG1-CG1 4.16Å
376Y98.3Very high91.2Very high0 Ų047.3 Ų47.30%025%0.251CS..EExtended strand (participates in β ladder)trans-116129.8168-65.3-99.8000108P361 L362 M374 T435 I436 A438 G456 I457 T472 M473P361-Y376 HydrophobicContact CB-CD1 4.02Å; P361-Y376 HydrophobicContact CB-CE1 3.95Å; L362-Y376 WeakPolarHBondContact O-CE1 3.06Å; L362-Y376 PolarHBondContact O-OH 3.45Å; M374-Y376 HydrophobicContact CB-CE2 4.04Å; M374-Y376 HydrophobicContact CE-CD1 4Å; M374-Y376 HydrophobicContact CE-CD2 4.41Å; M374-Y376 HydrophobicContact CE-CE1 3.27Å; M374-Y376 HydrophobicContact CE-CE2 3.74Å; M374-Y376 WeakPolarHBondContact CE-OH 3.49Å; M374-Y376 HydrophobicContact CG-CD2 4.24Å; M374-Y376 HydrophobicContact CG-CE2 3.77Å; M374-Y376 HydrophobicContact SD-CE2 4.11Å; Y376-T435 CarbonylContact O-C 3.53Å; Y376-T435 WeakPolarHBondContact O-CA 3.47Å; Y376-I436 PolarHBondContact N-O 3.23Å; Y376-I436 PolarHBondContact O-N 3.5Å; Y376-A438 HydrophobicContact CD2-CB 4.05Å; Y376-A438 HydrophobicContact CE2-CB 3.65Å; Y376-G456 WeakPolarHBondContact OH-CA 3.3Å; Y376-I457 HydrophobicContact CD1-CB 4.36Å; Y376-I457 HydrophobicContact CD1-CD1 3.63Å; Y376-I457 HydrophobicContact CD1-CG1 4.1Å; Y376-I457 HydrophobicContact CD2-CD1 3.98Å; Y376-I457 HydrophobicContact CD2-CG1 4.1Å; Y376-I457 HydrophobicContact CE1-CB 4Å; Y376-I457 HydrophobicContact CE1-CD1 4.13Å; Y376-I457 HydrophobicContact CE1-CG1 4.1Å; Y376-I457 HydrophobicContact CE2-CD1 4.46Å; Y376-I457 HydrophobicContact CE2-CG1 4.11Å; Y376-I457 HydrophobicContact CG-CD1 3.54Å; Y376-I457 HydrophobicContact CG-CG1 4.09Å; Y376-I457 PolarHBondContact OH-N 3.38Å; Y376-T472 CarbonylContact C-O 3.59Å; Y376-T472 WeakPolarHBondContact CA-O 3.49Å; Y376-M473 HydrophobicContact CD1-CG 3.58Å; Y376-M473 HydrophobicContact CD1-SD 4.21Å; Y376-M473 HydrophobicContact CE1-CG 3.92Å; Y376-M473 HydrophobicContact CE1-SD 4.13Å; Y376-M473 HydrophobicContact CG-CG 4.3Å
377S98Very high90.7Very high19 Ų1947.1 Ų47.113%0.13325%0.25CC..EExtended strand (participates in β ladder)trans-139.9139179.8169.80000111.3I434 T435 T472S377-I434 WeakPolarHBondContact CA-O 3.24Å; S377-T435 PolarHBondContact OG-OG1 2.91Å; S377-T472 WeakPolarHBondContact CB-OG1 3.45Å; S377-T472 PolarHBondContact N-O 3.07Å; S377-T472 PolarHBondContact O-N 3.11Å; S377-T472 PolarHBondContact O-OG1 3.44Å
378V97.2Very high90.4Very high5 Ų546 Ų463%0.0324%0.244CC..EExtended strand (participates in β ladder)trans-137.5136.7177.959.70000110.2V380 N433 I434 L468 R469 W471V378-V380 HydrophobicContact CG1-CG1 4.25Å; V378-N433 CarbonylContact O-C 3.58Å; V378-N433 VanDerWaalsContact O-CA 3.24Å; V378-N433 WeakPolarHBondContact O-CA 3.39Å; V378-N433 VanDerWaalsContact O-CB 3.3Å; V378-N433 WeakPolarHBondContact O-CB 3.45Å; V378-I434 HydrophobicContact CG1-CB 4.23Å; V378-I434 PolarHBondContact N-O 2.61Å; V378-I434 PolarHBondContact O-N 2.83Å; V378-L468 HydrophobicContact CG1-CB 4.45Å; V378-L468 HydrophobicContact CG1-CD1 3.93Å; V378-L468 HydrophobicContact CG1-CD2 4.45Å; V378-R469 WeakPolarHBondContact CG2-O 3.27Å; V378-W471 HydrophobicContact CB-CD2 4.07Å; V378-W471 HydrophobicContact CB-CE3 3.97Å; V378-W471 HydrophobicContact CB-CH2 4.32Å; V378-W471 HydrophobicContact CB-CZ2 4.38Å; V378-W471 HydrophobicContact CB-CZ3 4.1Å; V378-W471 HydrophobicContact CG1-CD2 4.45Å; V378-W471 HydrophobicContact CG1-CE3 4.18Å; V378-W471 HydrophobicContact CG1-CH2 3.67Å; V378-W471 HydrophobicContact CG1-CZ2 3.94Å; V378-W471 HydrophobicContact CG1-CZ3 3.78Å
379T95.7Very high90.3Very high104 Ų10443 Ų4364%0.63824%0.235SC*.EExtended strand (participates in β ladder)trans-76.1132.2175.3-57.60000109.3N432T379-N432 WeakPolarHBondContact CA-O 3.38Å; T379-N432 WeakPolarHBondContact CG2-O 3.46Å
380V92.9Very high90.1Very high11 Ų1142.8 Ų42.87%0.06723%0.234CC..  trans-137.2154.9178.2-58.80000110.2V378 V382 V431 N432 I434 L463 L468V378-V380 HydrophobicContact CG1-CG1 4.25Å; V380-V382 HydrophobicContact CG2-CG2 4.1Å; V380-V431 HydrophobicContact CG2-CG1 3.86Å; V380-N432 PolarHBondContact N-O 2.99Å; V380-N432 CarbonylContact O-C 3.54Å; V380-N432 VanDerWaalsContact O-C 3.28Å; V380-N432 WeakPolarHBondContact O-CA 3.28Å; V380-I434 HydrophobicContact CG1-CD1 4.09Å; V380-I434 HydrophobicContact CG1-CG1 4.38Å; V380-I434 HydrophobicContact CG2-CD1 3.97Å; V380-I434 HydrophobicContact CG2-CG1 3.8Å; V380-L463 HydrophobicContact CB-CD2 4.15Å; V380-L463 HydrophobicContact CG1-CD2 3.9Å; V380-L468 HydrophobicContact CG1-CD2 3.74Å
381T85.2Confident90.1Very high138 Ų13845.5 Ų45.585%0.84725%0.246SC*.  trans-115.1102.8172-54.50000108.3
382V82.6Confident90Very high10 Ų1043.3 Ų43.36%0.06123%0.234CC..  trans-108.2120.8173.8-178.10000107.8V380 I388 V428 V431 L463V380-V382 HydrophobicContact CG2-CG2 4.1Å; V382-I388 HydrophobicContact CG1-CG1 4.23Å; V382-I388 HydrophobicContact CG2-CD1 4.14Å; V382-I388 HydrophobicContact CG2-CG1 3.91Å; V382-V428 HydrophobicContact CG1-CG2 3.63Å; V382-V431 HydrophobicContact CB-CB 4.22Å; V382-V431 HydrophobicContact CG2-CB 4.43Å; V382-L463 HydrophobicContact CG2-CD2 4.48Å
383P70.5Confident89.9Confident94 Ų9448.2 Ų48.261%0.6126%0.256SS*.  trans-64.7159.3-179.225.9-32.8000111.7N385 G386P383-N385 PolarHBondContact O-N 3.36Å; P383-G386 WeakPolarHBondContact O-CA 3.34Å; P383-G386 PolarHBondContact O-N 3.35Å
384R74.5Confident89.7Confident182 Ų18248.4 Ų48.469%0.68726%0.258SS*.THydrogen-bonded Turntrans-58.2134.9176.6-170.7175.9-178.9166.21.7110.6G386R384-G386 PolarHBondContact O-N 2.9Å
385N76.5Confident89.4Confident105 Ų10548.9 Ų48.956%0.56126%0.26SS*.THydrogen-bonded Turntrans64.219.6-172.7-52.1-14.8000113.1P383 V428 H429P383-N385 PolarHBondContact O-N 3.36Å; N385-V428 PolarHBondContact N-O 3.04Å; N385-V428 VanDerWaalsContact N-O 3.16Å; N385-H429 PolarHBondContact OD1-CE1 3.43Å; N385-H429 PolarHBondContact OD1-ND1 3.07Å
386G81.3Confident89.1Confident13 Ų1349.1 Ų49.113%0.13426%0.263CS..EExtended strand (participates in β ladder)trans-73172.5173.500000112.3P383 R384 N427 V428P383-G386 WeakPolarHBondContact O-CA 3.34Å; P383-G386 PolarHBondContact O-N 3.35Å; R384-G386 PolarHBondContact O-N 2.9Å; G386-N427 PolarHBondContact O-N 3.24Å; G386-N427 VanDerWaalsContact O-N 3.16Å; G386-V428 WeakPolarHBondContact O-CG2 3.31Å; G386-V428 PolarHBondContact O-N 2.87Å; G386-V428 VanDerWaalsContact O-N 3.16Å
387S87.3Confident88.8Confident56 Ų5649.1 Ų49.139%0.39226%0.263SS..EExtended strand (participates in β ladder)trans-113.9149.4169.955.80000110.5L425 N464S387-L425 CarbonylContact C-O 3.58Å; S387-L425 VanDerWaalsContact CA-O 3.29Å; S387-L425 WeakPolarHBondContact CA-O 3.35Å; S387-N464 PolarHBondContact O-ND2 3.21Å
388I89.8Confident88.6Confident0 Ų048.4 Ų48.40%026%0.258CS..EExtended strand (participates in β ladder)trans-115111.7170-71.5174.9000106V382 L390 T403 Q424 L425 V428 V431 I434 L463V382-I388 HydrophobicContact CG1-CG1 4.23Å; V382-I388 HydrophobicContact CG2-CD1 4.14Å; V382-I388 HydrophobicContact CG2-CG1 3.91Å; I388-L390 HydrophobicContact CG2-CD1 3.83Å; I388-L390 HydrophobicContact CG2-CG 3.62Å; I388-T403 HydrophobicContact CD1-CG2 3.96Å; I388-Q424 CarbonylContact O-C 3.57Å; I388-Q424 VanDerWaalsContact O-CA 3.31Å; I388-Q424 WeakPolarHBondContact O-CA 3.47Å; I388-L425 HydrophobicContact CB-CB 4.24Å; I388-L425 HydrophobicContact CB-CD1 4.46Å; I388-L425 HydrophobicContact CD1-CD1 4.47Å; I388-L425 PolarHBondContact N-O 3.36Å; I388-L425 PolarHBondContact O-N 2.88Å; I388-V428 HydrophobicContact CD1-CB 4.47Å; I388-V428 HydrophobicContact CD1-CG1 4.25Å; I388-V428 HydrophobicContact CD1-CG2 3.92Å; I388-V428 HydrophobicContact CG1-CG2 3.92Å; I388-V431 HydrophobicContact CD1-CG1 4.27Å; I388-V431 HydrophobicContact CD1-CG2 4.18Å; I388-I434 HydrophobicContact CD1-CD1 4.48Å; I388-I434 HydrophobicContact CG2-CD1 4.41Å; I388-L463 HydrophobicContact CB-CD1 4.18Å; I388-L463 HydrophobicContact CG1-CD1 4.25Å; I388-L463 HydrophobicContact CG2-CD1 3.71Å
389F92.6Very high88.4Confident76 Ų7648.2 Ų48.233%0.33326%0.256SS..EExtended strand (participates in β ladder)trans-110100165.5-176.6-97.9000108.2K391 T422 Q424 L463 N464F389-K391 HydrophobicContact CE1-CB 4.19Å; F389-T422 HydrophobicContact CE1-CG2 4.43Å; F389-T422 HydrophobicContact CE2-CG2 4.36Å; F389-T422 HydrophobicContact CZ-CG2 3.74Å; F389-Q424 HydrophobicContact CD2-CB 4.17Å; F389-Q424 HydrophobicContact CD2-CG 4.32Å; F389-L463 WeakPolarHBondContact O-CA 3.28Å; F389-N464 PolarHBondContact N-OD1 2.95Å; F389-N464 PolarHBondContact O-N 3.47Å
390L93.5Very high88.4Confident2 Ų243.2 Ų43.21%0.0123%0.226CC..EExtended strand (participates in β ladder)trans-93.4126.8176.2-75.1168.6000109.8I388 F392 V401 T422 F423 I434 V461 I462 L463 L468I388-L390 HydrophobicContact CG2-CD1 3.83Å; I388-L390 HydrophobicContact CG2-CG 3.62Å; L390-F392 HydrophobicContact CB-CE2 4.22Å; L390-V401 HydrophobicContact CD1-CG1 4.08Å; L390-T422 CarbonylContact O-C 3.17Å; L390-T422 VanDerWaalsContact O-CA 3.25Å; L390-T422 WeakPolarHBondContact O-CA 3.12Å; L390-F423 HydrophobicContact CB-CB 4.26Å; L390-F423 PolarHBondContact N-O 3.07Å; L390-F423 PolarHBondContact O-N 3.37Å; L390-I434 HydrophobicContact CD1-CD1 4.19Å; L390-I434 HydrophobicContact CD1-CG2 4Å; L390-I434 HydrophobicContact CD2-CD1 3.94Å; L390-I434 HydrophobicContact CG-CD1 4.38Å; L390-V461 HydrophobicContact CD2-CG1 4.04Å; L390-I462 CarbonylContact C-O 3.28Å; L390-I462 WeakPolarHBondContact CA-O 3.48Å; L390-L463 HydrophobicContact CD2-CB 4.1Å; L390-L463 HydrophobicContact CD2-CD1 3.96Å; L390-L463 HydrophobicContact CG-CD1 4.26Å; L390-L468 HydrophobicContact CD2-CD1 3.83Å
391K93.8Very high88.5Confident83 Ų8342.8 Ų42.836%0.36122%0.223SC..EExtended strand (participates in β ladder)trans-121.3116.7171.6-178.8175.1179.8179.70109.5F389 F393 K421 T422 V461 I462F389-K391 HydrophobicContact CE1-CB 4.19Å; K391-F393 HydrophobicContact CD-CE2 3.81Å; K391-F393 HydrophobicContact CD-CZ 4.13Å; K391-F393 HydrophobicContact CG-CD2 4.3Å; K391-F393 HydrophobicContact CG-CE2 3.97Å; K391-K421 CarbonylContact C-O 3.31Å; K391-K421 WeakPolarHBondContact CA-O 3.43Å; K391-T422 HydrophobicContact CB-CG2 4.11Å; K391-T422 HydrophobicContact CD-CG2 4.29Å; K391-T422 HydrophobicContact CG-CG2 3.89Å; K391-V461 WeakPolarHBondContact O-CA 3.05Å; K391-I462 HydrophobicContact CB-CB 4.37Å; K391-I462 PolarHBondContact N-O 2.85Å; K391-I462 PolarHBondContact O-N 2.78Å
392F93.8Very high89Confident1 Ų136.2 Ų36.20%0.00418%0.183CC..EExtended strand (participates in β ladder)trans-85.3128.5171.1-64.6-99.9000108.5L390 I395 A399 I416 K421 I436 I457 V461L390-F392 HydrophobicContact CB-CE2 4.22Å; F392-I395 HydrophobicContact CB-CG2 4.35Å; F392-I395 HydrophobicContact CD1-CB 4.35Å; F392-A399 HydrophobicContact CE1-CB 4.47Å; F392-A399 HydrophobicContact CZ-CB 4.48Å; F392-I416 HydrophobicContact CD2-CD1 3.75Å; F392-I416 HydrophobicContact CE2-CD1 3.54Å; F392-I416 HydrophobicContact CZ-CD1 4.45Å; F392-K421 HydrophobicContact CB-CB 4.21Å; F392-K421 PolarHBondContact N-O 2.99Å; F392-K421 WeakPolarHBondContact O-CB 3.29Å; F392-K421 VanDerWaalsContact O-CD 3.24Å; F392-K421 WeakPolarHBondContact O-CD 3.34Å; F392-I436 HydrophobicContact CE1-CD1 3.69Å; F392-I436 HydrophobicContact CE1-CG1 4.38Å; F392-I436 HydrophobicContact CZ-CD1 3.71Å; F392-I436 HydrophobicContact CZ-CG1 4.12Å; F392-I457 HydrophobicContact CE1-CD1 4.41Å; F392-V461 HydrophobicContact CD1-CG1 4.23Å; F392-V461 HydrophobicContact CD1-CG2 3.69Å; F392-V461 HydrophobicContact CE1-CG1 4.12Å; F392-V461 HydrophobicContact CE1-CG2 3.93Å; F392-V461 HydrophobicContact CG-CG2 4.46Å; F392-V461 HydrophobicContact CZ-CG1 4.3Å
393F92.8Very high89.5Confident103 Ų10336.2 Ų36.245%0.45218%0.183SC..SBendtrans-86-25169.7-81.5-103.7000111.4K391 K421 P460 I462K391-F393 HydrophobicContact CD-CE2 3.81Å; K391-F393 HydrophobicContact CD-CZ 4.13Å; K391-F393 HydrophobicContact CG-CD2 4.3Å; K391-F393 HydrophobicContact CG-CE2 3.97Å; F393-K421 PolarHBondContact O-NZ 2.64Å; F393-P460 HydrophobicContact CB-CB 4.49Å; F393-P460 WeakPolarHBondContact CB-O 3.38Å; F393-P460 HydrophobicContact CD2-CB 4.43Å; F393-P460 PolarHBondContact N-O 2.84Å; F393-I462 HydrophobicContact CD2-CG1 3.96Å; F393-I462 HydrophobicContact CE2-CD1 4.46Å; F393-I462 HydrophobicContact CE2-CG1 3.5Å
394G91.5Very high90.6Very high5 Ų531.8 Ų31.85%0.05215%0.154CC..  trans-151.5130.2172.600000112.1T458G394-T458 VanDerWaalsContact CA-OG1 3.25Å; G394-T458 WeakPolarHBondContact CA-OG1 3.48Å; G394-T458 PolarHBondContact O-N 3.36Å; G394-T458 VanDerWaalsContact O-N 3.08Å
395I92Very high91.3Very high9 Ų925.2 Ų25.25%0.04613%0.133CC..  trans-146.3133.7171.3179.962.1000107.9F392 A399 G456 I457 T458F392-I395 HydrophobicContact CB-CG2 4.35Å; F392-I395 HydrophobicContact CD1-CB 4.35Å; I395-A399 HydrophobicContact CD1-CB 3.79Å; I395-A399 HydrophobicContact CG1-CB 3.71Å; I395-G456 WeakPolarHBondContact CA-O 3.29Å; I395-G456 WeakPolarHBondContact CD1-O 3.17Å; I395-I457 HydrophobicContact CD1-CG1 4.18Å; I395-T458 PolarHBondContact N-OG1 3.06Å
396S92.1Very high91.8Very high15 Ų1529 Ų2911%0.10514%0.144CC..BIsolated β-bridgetrans-141.1111.4176.9-60.60000108.4V454 K455 G456S396-V454 VanDerWaalsContact CB-O 3.3Å; S396-V454 WeakPolarHBondContact CB-O 3.49Å; S396-V454 PolarHBondContact OG-O 3.26Å; S396-K455 CarbonylContact O-C 3.47Å; S396-G456 PolarHBondContact N-O 3.47Å; S396-G456 WeakPolarHBondContact O-CA 3.28Å; S396-G456 PolarHBondContact O-N 3.11Å
397D91.1Very high92.1Very high1 Ų133 Ų331%0.00517%0.17CC..SBendcis-111.5-43.68.9-61.9-54.4000111.3Y418 E439 N440 A441 K455D397-Y418 HydrophobicContact CB-CE1 3.61Å; D397-Y418 HydrophobicContact CB-CE2 4.13Å; D397-Y418 WeakPolarHBondContact CB-OH 3.18Å; D397-Y418 PolarHBondContact O-N 2.88Å; D397-Y418 WeakPolarHBondContact OD1-CE1 3.27Å; D397-Y418 VanDerWaalsContact OD1-CZ 3.27Å; D397-Y418 PolarHBondContact OD1-OH 3.33Å; D397-E439 PolarHBondContact N-O 2.94Å; D397-N440 PolarHBondContact OD2-OD1 2.93Å; D397-A441 HydrophobicContact CB-CB 3.85Å; D397-A441 PolarHBondContact OD2-N 3.32Å; D397-K455 IonicContact OD1-NZ 3.49Å; D397-K455 PolarHBondContact OD1-NZ 2.73Å; D397-K455 IonicContact OD2-NZ 2.67Å; D397-K455 PolarHBondContact OD2-NZ 2.96Å
398I93.4Very high91.9Very high4 Ų431.2 Ų31.22%0.02116%0.161CC..EExtended strand (participates in β ladder)trans-127129.4-175.5-46.6-178.4000109.6I416 R417 A438 E439I398-I416 CarbonylContact C-O 3.6Å; I398-I416 VanDerWaalsContact CA-O 3.29Å; I398-I416 WeakPolarHBondContact CA-O 3.34Å; I398-R417 HydrophobicContact CD1-CG 4.12Å; I398-R417 HydrophobicContact CG1-CG 3.97Å; I398-R417 HydrophobicContact CG2-CG 4.07Å; I398-A438 CarbonylContact O-C 3.45Å; I398-A438 WeakPolarHBondContact O-CA 3.29Å; I398-E439 HydrophobicContact CB-CB 4.19Å; I398-E439 PolarHBondContact N-O 3.23Å; I398-E439 PolarHBondContact O-N 3Å
399A94.4Very high91.9Very high0 Ų034.8 Ų34.80%018%0.177CC..EExtended strand (participates in β ladder)trans-106.1114170.500000110.2F392 I395 S415 I416 I436F392-A399 HydrophobicContact CE1-CB 4.47Å; F392-A399 HydrophobicContact CZ-CB 4.48Å; I395-A399 HydrophobicContact CD1-CB 3.79Å; I395-A399 HydrophobicContact CG1-CB 3.71Å; A399-S415 CarbonylContact O-C 3.59Å; A399-S415 VanDerWaalsContact O-CA 3.26Å; A399-S415 WeakPolarHBondContact O-CA 3.34Å; A399-I416 PolarHBondContact N-O 2.9Å; A399-I416 PolarHBondContact O-N 3.32Å; A399-I436 HydrophobicContact CB-CG2 3.66Å
400H95.4Very high91.9Very high0 Ų033 Ų330%017%0.169CC..EExtended strand (participates in β ladder)trans-87116.4168.3-59.2-83000109.5Y402 F412 S415 I436 I437 E439 R525 L567H400-Y402 HydrophobicContact CB-CE2 3.59Å; H400-Y402 VanDerWaalsContact O-CD2 3.3Å; H400-Y402 WeakPolarHBondContact O-CD2 3.28Å; H400-Y402 WeakPolarHBondContact O-CE2 3.39Å; H400-F412 HydrophobicContact CB-CE2 4.11Å; H400-S415 PolarHBondContact ND1-OG 2.97Å; H400-I436 VanDerWaalsContact O-CA 3.29Å; H400-I436 WeakPolarHBondContact O-CA 3.2Å; H400-I437 HydrophobicContact CB-CB 4.17Å; H400-I437 PolarHBondContact CD2-O 3.14Å; H400-I437 PolarHBondContact N-O 2.8Å; H400-I437 PolarHBondContact O-N 3.23Å; H400-E439 IonicContact CE1-OE2 3.64Å; H400-E439 IonicContact NE2-OE2 2.66Å; H400-E439 PolarHBondContact NE2-OE2 2.69Å; H400-E439 VanDerWaalsContact NE2-OE2 3.14Å; H400-R525 PolarHBondContact CE1-NH2 3.35Å; H400-R525 PolarHBondContact NE2-NH2 2.92Å; H400-L567 PolarHBondContact CE1-O 2.97Å; H400-L567 VanDerWaalsContact CE1-O 3.28Å
401V94.9Very high91.9Very high1 Ų135.8 Ų35.81%0.00619%0.186CC..EExtended strand (participates in β ladder)trans-99.5126.2-170.1-175.10000111.1L390 F412 H413 G414 I416 F423L390-V401 HydrophobicContact CD1-CG1 4.08Å; V401-F412 WeakPolarHBondContact O-CD2 3.48Å; V401-H413 PolarHBondContact O-N 2.73Å; V401-G414 PolarHBondContact N-O 2.87Å; V401-I416 HydrophobicContact CG2-CD1 4.2Å; V401-F423 HydrophobicContact CB-CE1 4.49Å; V401-F423 HydrophobicContact CG1-CD1 4.17Å; V401-F423 HydrophobicContact CG1-CE1 4.24Å
402Y95.3Very high91.9Very high1 Ų134.1 Ų34.10%0.00418%0.179CC..EExtended strand (participates in β ladder)trans-127.7152.4177.4-52.2-100.9000110.8L349 H400 T411 F412 T435 I437 P498 P500L349-Y402 HydrophobicContact CD1-CD1 4.1Å; L349-Y402 HydrophobicContact CD1-CE1 4.41Å; L349-Y402 HydrophobicContact CD1-CG 4.25Å; H400-Y402 HydrophobicContact CB-CE2 3.59Å; H400-Y402 VanDerWaalsContact O-CD2 3.3Å; H400-Y402 WeakPolarHBondContact O-CD2 3.28Å; H400-Y402 WeakPolarHBondContact O-CE2 3.39Å; Y402-T411 CarbonylContact C-O 3.48Å; Y402-T411 WeakPolarHBondContact CA-O 3.48Å; Y402-F412 HydrophobicContact CD1-CB 3.76Å; Y402-F412 AromaticContact CD1-CD2 3.92Å; Y402-F412 HydrophobicContact CD1-CD2 3.92Å; Y402-F412 HydrophobicContact CD1-CG 4.35Å; Y402-F412 HydrophobicContact CE1-CB 3.72Å; Y402-F412 AromaticContact CE1-CD2 3.48Å; Y402-F412 HydrophobicContact CE1-CD2 3.48Å; Y402-F412 VanDerWaalsContact CE1-CD2 3.48Å; Y402-F412 HydrophobicContact CE1-CE2 4.5Å; Y402-F412 HydrophobicContact CE1-CG 4.02Å; Y402-F412 HydrophobicContact CE2-CD2 4.17Å; Y402-F412 HydrophobicContact CG-CD2 4.43Å; Y402-F412 AromaticContact CZ-CD2 3.6Å; Y402-T435 WeakPolarHBondContact CA-O 3.16Å; Y402-T435 PolarHBondContact N-O 2.79Å; Y402-T435 PolarHBondContact O-N 2.92Å; Y402-T435 VanDerWaalsContact O-O 3.08Å; Y402-I437 HydrophobicContact CD2-CG1 4.34Å; Y402-I437 HydrophobicContact CE2-CB 4.21Å; Y402-I437 HydrophobicContact CE2-CD1 3.76Å; Y402-I437 HydrophobicContact CE2-CG1 3.75Å; Y402-P498 HydrophobicContact CD1-CG 3.83Å; Y402-P498 HydrophobicContact CE1-CB 4.41Å; Y402-P498 HydrophobicContact CE1-CG 3.73Å; Y402-P500 WeakPolarHBondContact CE1-O 3.43Å; Y402-P500 PolarHBondContact OH-O 3.42Å
403T94Very high91.8Very high9 Ų936.6 Ų36.66%0.05519%0.19CC..EExtended strand (participates in β ladder)trans-118.9137.7164.757.80000110.1I388 Y410 T411 H413 V431 N433 I434I388-T403 HydrophobicContact CD1-CG2 3.96Å; T403-Y410 CarbonylContact O-C 3.53Å; T403-Y410 VanDerWaalsContact O-CA 3.32Å; T403-Y410 WeakPolarHBondContact O-CA 3Å; T403-T411 PolarHBondContact N-O 2.96Å; T403-T411 PolarHBondContact O-N 2.88Å; T403-H413 VanDerWaalsContact CG2-NE2 3.35Å; T403-H413 WeakPolarHBondContact CG2-NE2 3.27Å; T403-H413 PolarHBondContact OG1-NE2 3.38Å; T403-V431 HydrophobicContact CG2-CG1 3.94Å; T403-V431 HydrophobicContact CG2-CG2 4.14Å; T403-N433 WeakPolarHBondContact CA-O 3.41Å; T403-I434 HydrophobicContact CG2-CG1 4.46Å
404G92.2Very high91.7Very high1 Ų132.4 Ų32.41%0.0118%0.176CC..EExtended strand (participates in β ladder)trans-107141.7171.800000111.9H409 N432 N433G404-H409 CarbonylContact C-O 3.58Å; G404-H409 VanDerWaalsContact CA-O 3.27Å; G404-H409 WeakPolarHBondContact CA-O 3.18Å; G404-N432 PolarHBondContact O-N 3.3Å; G404-N433 WeakPolarHBondContact CA-OD1 3.41Å; G404-N433 PolarHBondContact N-O 2.78Å; G404-N433 PolarHBondContact N-OD1 3.41Å; G404-N433 PolarHBondContact O-N 3.14Å
405D90.3Very high91.6Very high44 Ų4434.2 Ų34.224%0.23519%0.188CC..EExtended strand (participates in β ladder)trans-96179.8171.573.819.1000112.3S407 G408 H409 D430D405-S407 VanDerWaalsContact C-N 3.29Å; D405-S407 VanDerWaalsContact CG-OG 3.27Å; D405-S407 PolarHBondContact O-N 3.33Å; D405-S407 VanDerWaalsContact OD1-CA 3.29Å; D405-S407 WeakPolarHBondContact OD1-CA 3.29Å; D405-S407 WeakPolarHBondContact OD1-CB 3.37Å; D405-S407 PolarHBondContact OD1-N 3.42Å; D405-S407 PolarHBondContact OD1-OG 3.29Å; D405-S407 PolarHBondContact OD2-OG 3.44Å; D405-G408 PolarHBondContact O-N 2.84Å; D405-G408 VanDerWaalsContact O-N 3.11Å; D405-G408 PolarHBondContact OD1-N 2.83Å; D405-H409 PolarHBondContact N-O 3.42Å; D405-H409 PolarHBondContact OD1-N 3.02Å; D405-H409 WeakPolarHBondContact OD2-CB 3.35Å; D405-D430 WeakPolarHBondContact CA-O 3.48Å; D405-D430 WeakPolarHBondContact CB-O 3.34Å
406K86.7Confident91.5Very high184 Ų18434.2 Ų34.280%0.819%0.188SC*.THydrogen-bonded Turntrans-71.2-20178.8-65.2-173.9-179.6178.30114.3G408 N432K406-G408 PolarHBondContact O-N 2.88Å; K406-N432 HydrophobicContact CG-CB 3.87Å
407S86.2Confident91.2Very high97 Ų9736.3 Ų36.368%0.67819%0.194SC*.THydrogen-bonded Turntrans-78-9.4171.881.50000112D405 H409D405-S407 VanDerWaalsContact C-N 3.29Å; D405-S407 VanDerWaalsContact CG-OG 3.27Å; D405-S407 PolarHBondContact O-N 3.33Å; D405-S407 VanDerWaalsContact OD1-CA 3.29Å; D405-S407 WeakPolarHBondContact OD1-CA 3.29Å; D405-S407 WeakPolarHBondContact OD1-CB 3.37Å; D405-S407 PolarHBondContact OD1-N 3.42Å; D405-S407 PolarHBondContact OD1-OG 3.29Å; D405-S407 PolarHBondContact OD2-OG 3.44Å; S407-H409 PolarHBondContact OG-N 3.42Å
408G84.7Confident90.2Very high20 Ų2039 Ų3921%0.20620%0.204CC..  trans86.93-176.600000113.1D405 K406 Y410 K495D405-G408 PolarHBondContact O-N 2.84Å; D405-G408 VanDerWaalsContact O-N 3.11Å; D405-G408 PolarHBondContact OD1-N 2.83Å; K406-G408 PolarHBondContact O-N 2.88Å; G408-Y410 WeakPolarHBondContact O-CD2 3.45Å; G408-K495 WeakPolarHBondContact O-CE 3.44Å; G408-K495 PolarHBondContact O-NZ 3.42Å
409H90Very high88.7Confident74 Ų7443.8 Ų43.834%0.34323%0.234SC..  trans-67.4141176.1-178.966.1000110.4G404 D405 S407 K496G404-H409 CarbonylContact C-O 3.58Å; G404-H409 VanDerWaalsContact CA-O 3.27Å; G404-H409 WeakPolarHBondContact CA-O 3.18Å; D405-H409 PolarHBondContact N-O 3.42Å; D405-H409 PolarHBondContact OD1-N 3.02Å; D405-H409 WeakPolarHBondContact OD2-CB 3.35Å; S407-H409 PolarHBondContact OG-N 3.42Å; H409-K496 PolarHBondContact CE1-O 2.88Å; H409-K496 PolarHBondContact ND1-O 2.78Å
410Y92.7Very high87.2Confident39 Ų3950.1 Ų50.115%0.15327%0.267CS..EExtended strand (participates in β ladder)trans-116.6133.8-179.1-80.6-88.9000111L349 T403 G408 T435 W497L349-Y410 HydrophobicContact CD1-CD1 3.81Å; L349-Y410 HydrophobicContact CD1-CD2 4.3Å; L349-Y410 HydrophobicContact CD1-CE1 4.21Å; L349-Y410 HydrophobicContact CD1-CG 3.85Å; T403-Y410 CarbonylContact O-C 3.53Å; T403-Y410 VanDerWaalsContact O-CA 3.32Å; T403-Y410 WeakPolarHBondContact O-CA 3Å; G408-Y410 WeakPolarHBondContact O-CD2 3.45Å; Y410-T435 WeakPolarHBondContact CE1-OG1 3.39Å; Y410-W497 HydrophobicContact CD2-CE3 4.38Å; Y410-W497 HydrophobicContact CD2-CH2 4.12Å; Y410-W497 AromaticContact CD2-CZ3 3.51Å; Y410-W497 HydrophobicContact CD2-CZ3 3.51Å; Y410-W497 HydrophobicContact CE2-CH2 4.36Å; Y410-W497 HydrophobicContact CE2-CZ3 4.1Å; Y410-W497 HydrophobicContact CG-CZ3 4.18Å
411T92.5Very high86.4Confident60 Ų6054.6 Ų54.637%0.36829%0.287SS..EExtended strand (participates in β ladder)trans-111.8125.9172.8-54.10000109Y402 T403 H413Y402-T411 CarbonylContact C-O 3.48Å; Y402-T411 WeakPolarHBondContact CA-O 3.48Å; T403-T411 PolarHBondContact N-O 2.96Å; T403-T411 PolarHBondContact O-N 2.88Å; T411-H413 PolarHBondContact O-CD2 2.83Å; T411-H413 PolarHBondContact O-NE2 2.85Å
412F93.5Very high86.1Confident49 Ų4957.8 Ų57.822%0.21531%0.306CS..EExtended strand (participates in β ladder)trans-83.8138.7169.6173.7-103.4000110.1H400 V401 Y402 G414 P498 P500H400-F412 HydrophobicContact CB-CE2 4.11Å; V401-F412 WeakPolarHBondContact O-CD2 3.48Å; Y402-F412 HydrophobicContact CD1-CB 3.76Å; Y402-F412 AromaticContact CD1-CD2 3.92Å; Y402-F412 HydrophobicContact CD1-CD2 3.92Å; Y402-F412 HydrophobicContact CD1-CG 4.35Å; Y402-F412 HydrophobicContact CE1-CB 3.72Å; Y402-F412 AromaticContact CE1-CD2 3.48Å; Y402-F412 HydrophobicContact CE1-CD2 3.48Å; Y402-F412 VanDerWaalsContact CE1-CD2 3.48Å; Y402-F412 HydrophobicContact CE1-CE2 4.5Å; Y402-F412 HydrophobicContact CE1-CG 4.02Å; Y402-F412 HydrophobicContact CE2-CD2 4.17Å; Y402-F412 HydrophobicContact CG-CD2 4.43Å; Y402-F412 AromaticContact CZ-CD2 3.6Å; F412-G414 WeakPolarHBondContact CE2-O 3.47Å; F412-G414 WeakPolarHBondContact CZ-O 3.37Å; F412-P498 HydrophobicContact CB-CB 3.6Å; F412-P498 HydrophobicContact CB-CG 4.2Å; F412-P500 HydrophobicContact CD1-CB 4.26Å; F412-P500 HydrophobicContact CD1-CG 3.61Å; F412-P500 HydrophobicContact CD2-CB 4Å; F412-P500 HydrophobicContact CD2-CG 4.25Å; F412-P500 HydrophobicContact CE1-CB 4.24Å; F412-P500 HydrophobicContact CE1-CG 3.61Å; F412-P500 HydrophobicContact CE2-CB 3.96Å; F412-P500 HydrophobicContact CE2-CG 4.24Å; F412-P500 HydrophobicContact CG-CB 4.11Å; F412-P500 HydrophobicContact CG-CG 3.9Å; F412-P500 HydrophobicContact CZ-CB 4.05Å; F412-P500 HydrophobicContact CZ-CG 3.91Å
413H91.2Very high85.7Confident52 Ų5259.1 Ų59.124%0.24131%0.312CS..EExtended strand (participates in β ladder)trans-117.9-22.7-175.2-64.7-73.6000114.1V401 T403 T411 F423 L425V401-H413 PolarHBondContact O-N 2.73Å; T403-H413 VanDerWaalsContact CG2-NE2 3.35Å; T403-H413 WeakPolarHBondContact CG2-NE2 3.27Å; T403-H413 PolarHBondContact OG1-NE2 3.38Å; T411-H413 PolarHBondContact O-CD2 2.83Å; T411-H413 PolarHBondContact O-NE2 2.85Å; H413-F423 HydrophobicContact CB-CE1 3.46Å; H413-F423 VanDerWaalsContact CB-CE1 3.46Å; H413-F423 HydrophobicContact CB-CZ 3.37Å; H413-F423 WeakPolarHBondContact O-CZ 3.47Å; H413-L425 HydrophobicContact CB-CD1 4.04Å; H413-L425 HydrophobicContact CB-CD2 3.96Å; H413-L425 VanDerWaalsContact CG-CD1 3.45Å; H413-L425 WeakPolarHBondContact ND1-CD1 3.4Å
414G91Very high85.5Confident15 Ų1564.1 Ų64.116%0.15534%0.335CS..EExtended strand (participates in β ladder)trans152.8175.3-178.800000112.6V401 F412V401-G414 PolarHBondContact N-O 2.87Å; F412-G414 WeakPolarHBondContact CE2-O 3.47Å; F412-G414 WeakPolarHBondContact CZ-O 3.37Å
415S91.1Very high85.2Confident44 Ų4465.3 Ų65.331%0.30834%0.341SS..EExtended strand (participates in β ladder)trans-119.7138174.3-47.80000109.9A399 H400A399-S415 CarbonylContact O-C 3.59Å; A399-S415 VanDerWaalsContact O-CA 3.26Å; A399-S415 WeakPolarHBondContact O-CA 3.34Å; H400-S415 PolarHBondContact ND1-OG 2.97Å
416I89Confident84.9Confident9 Ų967.9 Ų67.95%0.04636%0.355CS..EExtended strand (participates in β ladder)trans-107.8128.3173-49.7167.3000107F392 I398 A399 V401 N420 F423F392-I416 HydrophobicContact CD2-CD1 3.75Å; F392-I416 HydrophobicContact CE2-CD1 3.54Å; F392-I416 HydrophobicContact CZ-CD1 4.45Å; I398-I416 CarbonylContact C-O 3.6Å; I398-I416 VanDerWaalsContact CA-O 3.29Å; I398-I416 WeakPolarHBondContact CA-O 3.34Å; A399-I416 PolarHBondContact N-O 2.9Å; A399-I416 PolarHBondContact O-N 3.32Å; V401-I416 HydrophobicContact CG2-CD1 4.2Å; I416-N420 WeakPolarHBondContact CG2-O 3.36Å; I416-F423 HydrophobicContact CD1-CB 3.66Å; I416-F423 HydrophobicContact CD1-CD2 4.14Å; I416-F423 HydrophobicContact CD1-CG 4.2Å; I416-F423 HydrophobicContact CG1-CB 4.4Å; I416-F423 HydrophobicContact CG1-CD2 4Å
417R85.8Confident84.5Confident58 Ų5864.5 Ų64.522%0.21935%0.345CS..EExtended strand (participates in β ladder)trans-115.9130.7175.1-58.6-176169.2-142.7-5.6108.1E288 I398 V419 D539 Q542E288-R417 IonicContact OE1-NH1 3.62Å; E288-R417 IonicContact OE2-NH1 3.74Å; E288-R417 PolarHBondContact OE2-NH1 3.41Å; I398-R417 HydrophobicContact CD1-CG 4.12Å; I398-R417 HydrophobicContact CG1-CG 3.97Å; I398-R417 HydrophobicContact CG2-CG 4.07Å; R417-V419 CarbonylContact O-C 3.49Å; R417-V419 WeakPolarHBondContact O-CA 3.43Å; R417-V419 WeakPolarHBondContact O-CG2 3.45Å; R417-V419 PolarHBondContact O-N 2.87Å; R417-D539 IonicContact NH2-OD2 2.81Å; R417-Q542 VanDerWaalsContact NH2-NE2 3.14Å
418Y70.2Confident84.3Confident58 Ų5860.5 Ų60.523%0.22732%0.317CS..SBendtrans40.7-56.5165.3-56.3-68.6000119.2D397D397-Y418 HydrophobicContact CB-CE1 3.61Å; D397-Y418 HydrophobicContact CB-CE2 4.13Å; D397-Y418 WeakPolarHBondContact CB-OH 3.18Å; D397-Y418 PolarHBondContact O-N 2.88Å; D397-Y418 WeakPolarHBondContact OD1-CE1 3.27Å; D397-Y418 VanDerWaalsContact OD1-CZ 3.27Å; D397-Y418 PolarHBondContact OD1-OH 3.33Å
419V61.9Low84.1Confident105 Ų10564.4 Ų64.464%0.63633%0.33SS*.SBendtrans-89.6161.4171.1-65.10000112.7R417R417-V419 CarbonylContact O-C 3.49Å; R417-V419 WeakPolarHBondContact O-CA 3.43Å; R417-V419 WeakPolarHBondContact O-CG2 3.45Å; R417-V419 PolarHBondContact O-N 2.87Å
420N63.2Low83.8Confident133 Ų13365.8 Ų65.871%0.71134%0.34SS*.  trans56.960.9178.8-63.7-18.7000114.7I416 T422I416-N420 WeakPolarHBondContact CG2-O 3.36Å; N420-T422 PolarHBondContact O-N 3.06Å
421K78.6Confident83.6Confident93 Ų9364.4 Ų64.440%0.40434%0.335SS..  trans-65.912-178.1-49-173-179.3-173.80115.7K391 F392 F393K391-K421 CarbonylContact C-O 3.31Å; K391-K421 WeakPolarHBondContact CA-O 3.43Å; F392-K421 HydrophobicContact CB-CB 4.21Å; F392-K421 PolarHBondContact N-O 2.99Å; F392-K421 WeakPolarHBondContact O-CB 3.29Å; F392-K421 VanDerWaalsContact O-CD 3.24Å; F392-K421 WeakPolarHBondContact O-CD 3.34Å; F393-K421 PolarHBondContact O-NZ 2.64Å
422T88.8Confident83.6Confident68 Ų6863.9 Ų63.942%0.41733%0.33SS..EExtended strand (participates in β ladder)trans-118.2139.7179.453.50000110.2F389 L390 K391 N420F389-T422 HydrophobicContact CE1-CG2 4.43Å; F389-T422 HydrophobicContact CE2-CG2 4.36Å; F389-T422 HydrophobicContact CZ-CG2 3.74Å; L390-T422 CarbonylContact O-C 3.17Å; L390-T422 VanDerWaalsContact O-CA 3.25Å; L390-T422 WeakPolarHBondContact O-CA 3.12Å; K391-T422 HydrophobicContact CB-CG2 4.11Å; K391-T422 HydrophobicContact CD-CG2 4.29Å; K391-T422 HydrophobicContact CG-CG2 3.89Å; N420-T422 PolarHBondContact O-N 3.06Å
423F86.6Confident83.7Confident29 Ų2962.5 Ų62.513%0.12733%0.325CS..EExtended strand (participates in β ladder)trans-133.6126179.1-167.9-94.5000109.1L390 V401 H413 I416 L425L390-F423 HydrophobicContact CB-CB 4.26Å; L390-F423 PolarHBondContact N-O 3.07Å; L390-F423 PolarHBondContact O-N 3.37Å; V401-F423 HydrophobicContact CB-CE1 4.49Å; V401-F423 HydrophobicContact CG1-CD1 4.17Å; V401-F423 HydrophobicContact CG1-CE1 4.24Å; H413-F423 HydrophobicContact CB-CE1 3.46Å; H413-F423 VanDerWaalsContact CB-CE1 3.46Å; H413-F423 HydrophobicContact CB-CZ 3.37Å; H413-F423 WeakPolarHBondContact O-CZ 3.47Å; I416-F423 HydrophobicContact CD1-CB 3.66Å; I416-F423 HydrophobicContact CD1-CD2 4.14Å; I416-F423 HydrophobicContact CD1-CG 4.2Å; I416-F423 HydrophobicContact CG1-CB 4.4Å; I416-F423 HydrophobicContact CG1-CD2 4Å; F423-L425 HydrophobicContact CD1-CD1 4.43Å; F423-L425 HydrophobicContact CD1-CG 4.14Å; F423-L425 HydrophobicContact CE1-CD1 3.79Å; F423-L425 HydrophobicContact CE1-CD2 3.59Å; F423-L425 HydrophobicContact CE1-CG 3.52Å; F423-L425 HydrophobicContact CZ-CD2 3.98Å; F423-L425 HydrophobicContact CZ-CG 4.39Å
424Q88.9Confident83.9Confident114 Ų11460 Ų6053%0.53331%0.313SS..EExtended strand (participates in β ladder)trans-122.8133.3-175.2-174.8176.4-11.800111I388 F389 N426I388-Q424 CarbonylContact O-C 3.57Å; I388-Q424 VanDerWaalsContact O-CA 3.31Å; I388-Q424 WeakPolarHBondContact O-CA 3.47Å; F389-Q424 HydrophobicContact CD2-CB 4.17Å; F389-Q424 HydrophobicContact CD2-CG 4.32Å; Q424-N426 PolarHBondContact NE2-OD1 3.24Å; Q424-N426 VanDerWaalsContact NE2-OD1 3.1Å
425L85.7Confident84.2Confident27 Ų2759.3 Ų59.314%0.14131%0.306CS..EExtended strand (participates in β ladder)trans-129.3136.2170.4-57.5167.5000109.4S387 I388 H413 F423 V428S387-L425 CarbonylContact C-O 3.58Å; S387-L425 VanDerWaalsContact CA-O 3.29Å; S387-L425 WeakPolarHBondContact CA-O 3.35Å; I388-L425 HydrophobicContact CB-CB 4.24Å; I388-L425 HydrophobicContact CB-CD1 4.46Å; I388-L425 HydrophobicContact CD1-CD1 4.47Å; I388-L425 PolarHBondContact N-O 3.36Å; I388-L425 PolarHBondContact O-N 2.88Å; H413-L425 HydrophobicContact CB-CD1 4.04Å; H413-L425 HydrophobicContact CB-CD2 3.96Å; H413-L425 VanDerWaalsContact CG-CD1 3.45Å; H413-L425 WeakPolarHBondContact ND1-CD1 3.4Å; F423-L425 HydrophobicContact CD1-CD1 4.43Å; F423-L425 HydrophobicContact CD1-CG 4.14Å; F423-L425 HydrophobicContact CE1-CD1 3.79Å; F423-L425 HydrophobicContact CE1-CD2 3.59Å; F423-L425 HydrophobicContact CE1-CG 3.52Å; F423-L425 HydrophobicContact CZ-CD2 3.98Å; F423-L425 HydrophobicContact CZ-CG 4.39Å; L425-V428 HydrophobicContact CB-CG1 3.74Å; L425-V428 HydrophobicContact CD1-CG1 4.15Å
426N84Confident84.5Confident97 Ų9757.2 Ų57.252%0.51929%0.292SS..EExtended strand (participates in β ladder)trans-113.6154.7174.3-58.9-38.3000108.9Q424 V428Q424-N426 PolarHBondContact NE2-OD1 3.24Å; Q424-N426 VanDerWaalsContact NE2-OD1 3.1Å; N426-V428 VanDerWaalsContact C-N 3.34Å; N426-V428 PolarHBondContact O-N 2.91Å
427N79.9Confident84.9Confident113 Ų11356.9 Ų56.960%0.60429%0.29SS*.EExtended strand (participates in β ladder)trans58.241.5176.8-54.3-33.3000113.6G386 H429G386-N427 PolarHBondContact O-N 3.24Å; G386-N427 VanDerWaalsContact O-N 3.16Å; N427-H429 PolarHBondContact O-NE2 3.34Å
428V81.3Confident85.4Confident13 Ų1354.1 Ų54.18%0.07928%0.279CS..EExtended strand (participates in β ladder)trans-78.5147.8173-65.50000110.8V382 N385 G386 I388 L425 N426 V431V382-V428 HydrophobicContact CG1-CG2 3.63Å; N385-V428 PolarHBondContact N-O 3.04Å; N385-V428 VanDerWaalsContact N-O 3.16Å; G386-V428 WeakPolarHBondContact O-CG2 3.31Å; G386-V428 PolarHBondContact O-N 2.87Å; G386-V428 VanDerWaalsContact O-N 3.16Å; I388-V428 HydrophobicContact CD1-CB 4.47Å; I388-V428 HydrophobicContact CD1-CG1 4.25Å; I388-V428 HydrophobicContact CD1-CG2 3.92Å; I388-V428 HydrophobicContact CG1-CG2 3.92Å; L425-V428 HydrophobicContact CB-CG1 3.74Å; L425-V428 HydrophobicContact CD1-CG1 4.15Å; N426-V428 VanDerWaalsContact C-N 3.34Å; N426-V428 PolarHBondContact O-N 2.91Å; V428-V431 HydrophobicContact CB-CG2 3.98Å; V428-V431 HydrophobicContact CG2-CG2 4.21Å
429H80.5Confident86.6Confident103 Ų10351.7 Ų51.748%0.47727%0.27SS..  trans-121.7135-178.4-56.4-69.5000110.3N385 N427 V431N385-H429 PolarHBondContact OD1-CE1 3.43Å; N385-H429 PolarHBondContact OD1-ND1 3.07Å; N427-H429 PolarHBondContact O-NE2 3.34Å; H429-V431 PolarHBondContact O-N 2.99Å
430D83Confident88.2Confident103 Ų10346.8 Ų46.855%0.55124%0.24SC*.SBendtrans51.632.7166.5-55.2-34.3000116.2D405 N432D405-D430 WeakPolarHBondContact CA-O 3.48Å; D405-D430 WeakPolarHBondContact CB-O 3.34Å; D430-N432 PolarHBondContact O-N 3.04Å
431V89.5Confident89.6Confident10 Ų1041 Ų416%0.06121%0.211CC..EExtended strand (participates in β ladder)trans-68.8123.2177.6178.40000110.1V380 V382 I388 T403 V428 H429 N433V380-V431 HydrophobicContact CG2-CG1 3.86Å; V382-V431 HydrophobicContact CB-CB 4.22Å; V382-V431 HydrophobicContact CG2-CB 4.43Å; I388-V431 HydrophobicContact CD1-CG1 4.27Å; I388-V431 HydrophobicContact CD1-CG2 4.18Å; T403-V431 HydrophobicContact CG2-CG1 3.94Å; T403-V431 HydrophobicContact CG2-CG2 4.14Å; V428-V431 HydrophobicContact CB-CG2 3.98Å; V428-V431 HydrophobicContact CG2-CG2 4.21Å; H429-V431 PolarHBondContact O-N 2.99Å; V431-N433 WeakPolarHBondContact CG1-O 3.4Å
432N92.4Very high90.4Very high48 Ų4836.6 Ų36.626%0.25719%0.192SC..EExtended strand (participates in β ladder)trans-107.5-27.4178.6-176.477000112.4T379 V380 G404 K406 D430T379-N432 WeakPolarHBondContact CA-O 3.38Å; T379-N432 WeakPolarHBondContact CG2-O 3.46Å; V380-N432 PolarHBondContact N-O 2.99Å; V380-N432 CarbonylContact O-C 3.54Å; V380-N432 VanDerWaalsContact O-C 3.28Å; V380-N432 WeakPolarHBondContact O-CA 3.28Å; G404-N432 PolarHBondContact O-N 3.3Å; K406-N432 HydrophobicContact CG-CB 3.87Å; D430-N432 PolarHBondContact O-N 3.04Å
433N94.9Very high90.8Very high20 Ų2033.3 Ų33.311%0.10717%0.172CC..EExtended strand (participates in β ladder)trans-145.9156.9173.967.345.7000112.1V378 T403 G404 V431 T435V378-N433 CarbonylContact O-C 3.58Å; V378-N433 VanDerWaalsContact O-CA 3.24Å; V378-N433 WeakPolarHBondContact O-CA 3.39Å; V378-N433 VanDerWaalsContact O-CB 3.3Å; V378-N433 WeakPolarHBondContact O-CB 3.45Å; T403-N433 WeakPolarHBondContact CA-O 3.41Å; G404-N433 WeakPolarHBondContact CA-OD1 3.41Å; G404-N433 PolarHBondContact N-O 2.78Å; G404-N433 PolarHBondContact N-OD1 3.41Å; G404-N433 PolarHBondContact O-N 3.14Å; V431-N433 WeakPolarHBondContact CG1-O 3.4Å; N433-T435 PolarHBondContact OD1-OG1 3.29Å
434I95.8Very high91.2Very high0 Ų032.4 Ų32.40%017%0.168CC..EExtended strand (participates in β ladder)trans-110126.6166-65.7170.5000106.2S377 V378 V380 I388 L390 T403 I436 L463S377-I434 WeakPolarHBondContact CA-O 3.24Å; V378-I434 HydrophobicContact CG1-CB 4.23Å; V378-I434 PolarHBondContact N-O 2.61Å; V378-I434 PolarHBondContact O-N 2.83Å; V380-I434 HydrophobicContact CG1-CD1 4.09Å; V380-I434 HydrophobicContact CG1-CG1 4.38Å; V380-I434 HydrophobicContact CG2-CD1 3.97Å; V380-I434 HydrophobicContact CG2-CG1 3.8Å; I388-I434 HydrophobicContact CD1-CD1 4.48Å; I388-I434 HydrophobicContact CG2-CD1 4.41Å; L390-I434 HydrophobicContact CD1-CD1 4.19Å; L390-I434 HydrophobicContact CD1-CG2 4Å; L390-I434 HydrophobicContact CD2-CD1 3.94Å; L390-I434 HydrophobicContact CG-CD1 4.38Å; T403-I434 HydrophobicContact CG2-CG1 4.46Å; I434-I436 HydrophobicContact CG2-CD1 4.49Å; I434-I436 HydrophobicContact CG2-CG1 4.49Å; I434-L463 HydrophobicContact CD1-CD1 4.15Å; I434-L463 HydrophobicContact CD1-CD2 3.96Å
435T96.8Very high91.5Very high1 Ų127.2 Ų27.21%0.00614%0.144CC..EExtended strand (participates in β ladder)trans-122.6133.4178.8-59.70000109.4L349 I375 Y376 S377 Y402 Y410 N433L349-T435 HydrophobicContact CD2-CG2 3.57Å; I375-T435 HydrophobicContact CG2-CG2 3.63Å; Y376-T435 CarbonylContact O-C 3.53Å; Y376-T435 WeakPolarHBondContact O-CA 3.47Å; S377-T435 PolarHBondContact OG-OG1 2.91Å; Y402-T435 WeakPolarHBondContact CA-O 3.16Å; Y402-T435 PolarHBondContact N-O 2.79Å; Y402-T435 PolarHBondContact O-N 2.92Å; Y402-T435 VanDerWaalsContact O-O 3.08Å; Y410-T435 WeakPolarHBondContact CE1-OG1 3.39Å; N433-T435 PolarHBondContact OD1-OG1 3.29Å
436I96.7Very high91.9Very high0 Ų030.7 Ų30.70%016%0.156CC..EExtended strand (participates in β ladder)trans-121.3126.1179.6-61.8143.5000107.4I375 Y376 F392 A399 H400 I434 I457 W471I375-I436 CarbonylContact C-O 3.56Å; I375-I436 WeakPolarHBondContact CA-O 3.39Å; Y376-I436 PolarHBondContact N-O 3.23Å; Y376-I436 PolarHBondContact O-N 3.5Å; F392-I436 HydrophobicContact CE1-CD1 3.69Å; F392-I436 HydrophobicContact CE1-CG1 4.38Å; F392-I436 HydrophobicContact CZ-CD1 3.71Å; F392-I436 HydrophobicContact CZ-CG1 4.12Å; A399-I436 HydrophobicContact CB-CG2 3.66Å; H400-I436 VanDerWaalsContact O-CA 3.29Å; H400-I436 WeakPolarHBondContact O-CA 3.2Å; I434-I436 HydrophobicContact CG2-CD1 4.49Å; I434-I436 HydrophobicContact CG2-CG1 4.49Å; I436-I457 HydrophobicContact CD1-CD1 3.83Å; I436-W471 HydrophobicContact CD1-CH2 3.75Å; I436-W471 HydrophobicContact CD1-CZ3 3.93Å
437I97.5Very high92.2Very high1 Ų126.7 Ų26.71%0.00514%0.138CC..EExtended strand (participates in β ladder)trans-94.3110.4162.9-56.7179.6000106.1L348 L349 F373 I375 H400 Y402L348-I437 HydrophobicContact CB-CD1 3.85Å; L348-I437 HydrophobicContact CD1-CD1 4.19Å; L348-I437 HydrophobicContact CD1-CG2 4.41Å; L349-I437 HydrophobicContact CD2-CD1 3.82Å; L349-I437 HydrophobicContact CD2-CG1 3.94Å; L349-I437 HydrophobicContact CG-CD1 4.09Å; F373-I437 HydrophobicContact CB-CG2 4.01Å; F373-I437 HydrophobicContact CD1-CG2 4.07Å; F373-I437 HydrophobicContact CG-CG2 4.39Å; I375-I437 HydrophobicContact CG1-CG1 4.37Å; H400-I437 HydrophobicContact CB-CB 4.17Å; H400-I437 PolarHBondContact CD2-O 3.14Å; H400-I437 PolarHBondContact N-O 2.8Å; H400-I437 PolarHBondContact O-N 3.23Å; Y402-I437 HydrophobicContact CD2-CG1 4.34Å; Y402-I437 HydrophobicContact CE2-CB 4.21Å; Y402-I437 HydrophobicContact CE2-CD1 3.76Å; Y402-I437 HydrophobicContact CE2-CG1 3.75Å
438A96.3Very high92.6Very high0 Ų024.6 Ų24.60%013%0.132CC..EExtended strand (participates in β ladder)trans-79.2128.4168.900000108.9F373 M374 Y376 I398F373-A438 CarbonylContact C-O 3.58Å; F373-A438 WeakPolarHBondContact CA-O 3.15Å; M374-A438 PolarHBondContact N-O 3.49Å; M374-A438 PolarHBondContact O-N 2.88Å; Y376-A438 HydrophobicContact CD2-CB 4.05Å; Y376-A438 HydrophobicContact CE2-CB 3.65Å; I398-A438 CarbonylContact O-C 3.45Å; I398-A438 WeakPolarHBondContact O-CA 3.29Å
439E95.9Very high93Very high7 Ų728.3 Ų28.33%0.03315%0.148CC..EExtended strand (participates in β ladder)trans-105.4127.7170.8170.5-179.1-168.400108.8F373 D397 I398 H400 R525F373-E439 HydrophobicContact CD1-CB 3.75Å; F373-E439 HydrophobicContact CD1-CG 4.08Å; F373-E439 HydrophobicContact CE1-CB 3.76Å; F373-E439 HydrophobicContact CE1-CG 3.64Å; D397-E439 PolarHBondContact N-O 2.94Å; I398-E439 HydrophobicContact CB-CB 4.19Å; I398-E439 PolarHBondContact N-O 3.23Å; I398-E439 PolarHBondContact O-N 3Å; H400-E439 IonicContact CE1-OE2 3.64Å; H400-E439 IonicContact NE2-OE2 2.66Å; H400-E439 PolarHBondContact NE2-OE2 2.69Å; H400-E439 VanDerWaalsContact NE2-OE2 3.14Å; E439-R525 IonicContact OE2-CZ 3.6Å; E439-R525 IonicContact OE2-NH2 3.62Å; E439-R525 PolarHBondContact OE2-NH2 2.86Å
440N95.1Very high93.6Very high2 Ų223.4 Ų23.41%0.01113%0.126CC..  trans-86.5114.4166.2178.1-11000108.3M364 Y370 G372 D397 G442 H443 K455 R537M364-N440 HydrophobicContact CE-CB 4.09Å; M364-N440 HydrophobicContact SD-CB 4.26Å; Y370-N440 PolarHBondContact O-ND2 3.02Å; G372-N440 PolarHBondContact O-N 3.44Å; D397-N440 PolarHBondContact OD2-OD1 2.93Å; N440-G442 VanDerWaalsContact C-N 3.34Å; N440-G442 WeakPolarHBondContact OD1-CA 3.34Å; N440-G442 PolarHBondContact OD1-N 2.97Å; N440-H443 PolarHBondContact ND2-CE1 3.45Å; N440-H443 VanDerWaalsContact ND2-CE1 3.34Å; N440-K455 HydrophobicContact CB-CG 4.48Å; N440-R537 PolarHBondContact O-NH2 2.82Å
441A93.7Very high93.9Very high11 Ų1123.6 Ų23.69%0.09112%0.119CC..  trans-87.5-4.4-179.600000113.2N282 S289 D397N282-A441 PolarHBondContact ND2-O 2.95Å; S289-A441 WeakPolarHBondContact CB-O 3.49Å; S289-A441 PolarHBondContact OG-O 2.91Å; D397-A441 HydrophobicContact CB-CB 3.85Å; D397-A441 PolarHBondContact OD2-N 3.32Å
442G95.1Very high94Very high1 Ų125.1 Ų25.11%0.0113%0.131CC..  trans128145.8-177.100000110.3N440 K455N440-G442 VanDerWaalsContact C-N 3.34Å; N440-G442 WeakPolarHBondContact OD1-CA 3.34Å; N440-G442 PolarHBondContact OD1-N 2.97Å; G442-K455 WeakPolarHBondContact O-CE 3.48Å; G442-K455 PolarHBondContact O-NZ 2.79Å
443H96.7Very high94.1Very high0 Ų023.1 Ų23.10%012%0.12CC..  trans-77.2142.7171.2-60.786.7000111D90 F91 V96 G284 E365 Y370 N440 N445 D453 K455D90-H443 WeakPolarHBondContact OD1-CB 3.25Å; D90-H443 IonicContact OD1-CG 3.02Å; D90-H443 PolarHBondContact OD1-N 2.84Å; D90-H443 IonicContact OD1-ND1 3.77Å; D90-H443 PolarHBondContact OD1-ND1 3.42Å; D90-H443 IonicContact OD2-ND1 3.35Å; D90-H443 PolarHBondContact OD2-ND1 2.71Å; F91-H443 HydrophobicContact CB-CB 3.67Å; F91-H443 HydrophobicContact CD2-CB 3.74Å; F91-H443 HydrophobicContact CG-CB 4Å; V96-H443 VanDerWaalsContact CG1-CE1 3.41Å; V96-H443 WeakPolarHBondContact CG1-CE1 3.37Å; V96-H443 VanDerWaalsContact CG1-NE2 3.27Å; V96-H443 WeakPolarHBondContact CG1-NE2 3.33Å; V96-H443 WeakPolarHBondContact CG2-CE1 3.49Å; G284-H443 WeakPolarHBondContact CA-O 3.48Å; G284-H443 PolarHBondContact N-O 3.49Å; E365-H443 IonicContact OE1-NE2 2.8Å; Y370-H443 PolarHBondContact O-CE1 3.31Å; N440-H443 PolarHBondContact ND2-CE1 3.45Å; N440-H443 VanDerWaalsContact ND2-CE1 3.34Å; H443-N445 PolarHBondContact O-N 3.2Å; H443-D453 WeakPolarHBondContact CA-OD2 3.47Å; H443-D453 WeakPolarHBondContact CB-OD2 3.49Å; H443-D453 PolarHBondContact CD2-O 3.13Å; H443-D453 IonicContact CD2-OD2 2.72Å; H443-D453 IonicContact CG-OD2 3.76Å; H443-K455 VanDerWaalsContact CD2-CE 3.4Å; H443-K455 WeakPolarHBondContact CD2-CE 3.3Å
444I95.4Very high94.2Very high9 Ų922.7 Ų22.75%0.04612%0.118CC..BIsolated β-bridgetrans-54.3124.3174.3-63.1177.1000108F91 G284 R286 Y446 E449 M450 D453F91-I444 WeakPolarHBondContact CD2-O 3.26Å; G284-I444 WeakPolarHBondContact O-CA 3.25Å; R286-I444 HydrophobicContact CG-CD1 4.19Å; I444-Y446 WeakPolarHBondContact CG2-O 3.19Å; I444-E449 HydrophobicContact CD1-CB 3.58Å; I444-E449 WeakPolarHBondContact CD1-O 3.45Å; I444-E449 HydrophobicContact CG2-CB 4.12Å; I444-M450 HydrophobicContact CG2-CG 3.95Å; I444-M450 WeakPolarHBondContact O-CG 3.42Å; I444-D453 HydrophobicContact CB-CB 4.42Å; I444-D453 PolarHBondContact N-OD2 2.93Å
445N95.3Very high94.2Very high5 Ų522.7 Ų22.73%0.02712%0.118CC..  trans-106.7-6.6-171.172.579.8000113.9Y84 C86 E88 W89 G284 H443Y84-N445 WeakPolarHBondContact CE2-O 3.47Å; Y84-N445 PolarHBondContact OH-O 3.24Å; C86-N445 PolarHBondContact SG-OD1 3.35Å; E88-N445 WeakPolarHBondContact CA-OD1 3.47Å; W89-N445 WeakPolarHBondContact O-CB 3.43Å; G284-N445 PolarHBondContact O-N 2.9Å; G284-N445 PolarHBondContact O-ND2 2.84Å; H443-N445 PolarHBondContact O-N 3.2Å
446Y93.5Very high94.1Very high100 Ų10022.7 Ų22.739%0.39212%0.118SC..SBendtrans-149.2148.3-177.1-178-89.7000110.7S151 I444S151-Y446 WeakPolarHBondContact CB-OH 3.47Å; S151-Y446 PolarHBondContact OG-OH 3.29Å; I444-Y446 WeakPolarHBondContact CG2-O 3.19Å
447G90.6Very high94.1Very high13 Ų1322.7 Ų22.713%0.13412%0.118CC..SBendtrans88.7-176173.700000114.7E449 M450G447-E449 VanDerWaalsContact C-N 3.26Å; G447-E449 PolarHBondContact O-N 3.31Å; G447-M450 WeakPolarHBondContact O-CG 3.38Å; G447-M450 PolarHBondContact O-N 3.15Å
448S88.8Confident93.9Very high69 Ų6925.3 Ų25.348%0.48313%0.134SC..G310 helixtrans-73.7-19.8-178.456.10000112.6M450 Y451S448-M450 PolarHBondContact O-N 3.21Å; S448-Y451 WeakPolarHBondContact O-CB 3.17Å; S448-Y451 PolarHBondContact O-N 3.24Å; S448-Y451 VanDerWaalsContact O-N 3.15Å
449E89.1Confident93.7Very high91 Ų9126.1 Ų26.143%0.42514%0.142SC..G310 helixtrans-70.6-7.6177.5-58.4100.4152.500113.8I444 G447 Y451I444-E449 HydrophobicContact CD1-CB 3.58Å; I444-E449 WeakPolarHBondContact CD1-O 3.45Å; I444-E449 HydrophobicContact CG2-CB 4.12Å; G447-E449 VanDerWaalsContact C-N 3.26Å; G447-E449 PolarHBondContact O-N 3.31Å; E449-Y451 PolarHBondContact O-N 3.3Å
450M92.4Very high93.7Very high0 Ų028.3 Ų28.30%016%0.157CC..G310 helixtrans-60.1-28.1167.4-64.4-174.770.400112.3Y84 F91 L94 I444 G447 S448 S452 D453Y84-M450 HydrophobicContact CD2-CE 3.9Å; Y84-M450 HydrophobicContact CD2-SD 4.34Å; Y84-M450 HydrophobicContact CE2-CE 3.59Å; Y84-M450 HydrophobicContact CE2-SD 3.6Å; Y84-M450 VanDerWaalsContact CE2-SD 3.6Å; F91-M450 HydrophobicContact CD2-CE 4.14Å; F91-M450 HydrophobicContact CE2-CB 4.49Å; F91-M450 HydrophobicContact CE2-CE 4.31Å; L94-M450 HydrophobicContact CD1-CE 4.11Å; I444-M450 HydrophobicContact CG2-CG 3.95Å; I444-M450 WeakPolarHBondContact O-CG 3.42Å; G447-M450 WeakPolarHBondContact O-CG 3.38Å; G447-M450 PolarHBondContact O-N 3.15Å; S448-M450 PolarHBondContact O-N 3.21Å; M450-S452 PolarHBondContact O-N 3.05Å; M450-D453 PolarHBondContact O-N 3.34Å
451Y90.6Very high93.7Very high107 Ų10728.3 Ų28.342%0.4216%0.157SC..THydrogen-bonded Turntrans-64.3124.4177.7178.3-98.9000110.5L104 S448 E449 D453L104-Y451 HydrophobicContact CB-CE2 4.43Å; L104-Y451 WeakPolarHBondContact CB-OH 3.3Å; L104-Y451 HydrophobicContact CD2-CE1 4.13Å; L104-Y451 WeakPolarHBondContact O-CE2 3.38Å; S448-Y451 WeakPolarHBondContact O-CB 3.17Å; S448-Y451 PolarHBondContact O-N 3.24Å; S448-Y451 VanDerWaalsContact O-N 3.15Å; E449-Y451 PolarHBondContact O-N 3.3Å; Y451-D453 PolarHBondContact O-N 2.64Å
452S92.5Very high93.8Very high43 Ų4329.2 Ų29.230%0.30116%0.16SC..THydrogen-bonded Turntrans57.631.8179.2-172.40000114.5P103 M450 V454P103-S452 WeakPolarHBondContact O-CA 3.42Å; P103-S452 WeakPolarHBondContact O-CB 3.4Å; M450-S452 PolarHBondContact O-N 3.05Å; S452-V454 PolarHBondContact O-N 3.15Å
453D94.2Very high93.7Very high5 Ų530 Ų303%0.02716%0.164CC..  trans-75.452.9173.9-171.644.1000113L99 H443 I444 M450 Y451 K455L99-D453 WeakPolarHBondContact CD1-O 3.5Å; H443-D453 WeakPolarHBondContact CA-OD2 3.47Å; H443-D453 WeakPolarHBondContact CB-OD2 3.49Å; H443-D453 PolarHBondContact CD2-O 3.13Å; H443-D453 IonicContact CD2-OD2 2.72Å; H443-D453 IonicContact CG-OD2 3.76Å; I444-D453 HydrophobicContact CB-CB 4.42Å; I444-D453 PolarHBondContact N-OD2 2.93Å; M450-D453 PolarHBondContact O-N 3.34Å; Y451-D453 PolarHBondContact O-N 2.64Å; D453-K455 VanDerWaalsContact CG-NZ 3.31Å; D453-K455 IonicContact OD1-NZ 3.23Å; D453-K455 PolarHBondContact OD1-NZ 2.85Å; D453-K455 VanDerWaalsContact OD2-CE 3.29Å; D453-K455 WeakPolarHBondContact OD2-CE 3.38Å; D453-K455 IonicContact OD2-NZ 3.95Å; D453-K455 PolarHBondContact OD2-NZ 2.91Å
454V95.8Very high93.6Very high12 Ų1234 Ų347%0.07319%0.186CC..  trans-74.4150.4173.1-70.70000111.4L99 P103 I363 E365 S396 S452 T458L99-V454 HydrophobicContact CB-CG1 4.03Å; L99-V454 HydrophobicContact CD1-CG1 4.31Å; P103-V454 HydrophobicContact CB-CG1 3.9Å; P103-V454 HydrophobicContact CG-CG1 4.41Å; I363-V454 HydrophobicContact CB-CB 4.33Å; I363-V454 HydrophobicContact CD1-CB 3.9Å; I363-V454 HydrophobicContact CD1-CG1 3.62Å; I363-V454 HydrophobicContact CD1-CG2 4.39Å; I363-V454 HydrophobicContact CG2-CB 4.27Å; I363-V454 HydrophobicContact CG2-CG2 4.09Å; E365-V454 WeakPolarHBondContact OE2-CB 3.35Å; S396-V454 VanDerWaalsContact CB-O 3.3Å; S396-V454 WeakPolarHBondContact CB-O 3.49Å; S396-V454 PolarHBondContact OG-O 3.26Å; S452-V454 PolarHBondContact O-N 3.15Å; V454-T458 HydrophobicContact CG2-CG2 3.83Å; V454-T458 WeakPolarHBondContact O-CG2 3.39Å
455K95.7Very high93.4Very high0 Ų037 Ų370%022%0.218CC..  trans-110.2165.7-171.2-53.9-60.6-169.8-179.30113.4I363 M364 E365 S396 D397 N440 G442 H443 D453I363-K455 WeakPolarHBondContact CA-O 3.44Å; M364-K455 HydrophobicContact CB-CB 4.21Å; M364-K455 HydrophobicContact CG-CB 4.2Å; M364-K455 PolarHBondContact N-O 3.01Å; M364-K455 HydrophobicContact SD-CB 3.65Å; E365-K455 WeakPolarHBondContact OE1-CB 3.27Å; E365-K455 WeakPolarHBondContact OE1-CG 3.36Å; E365-K455 PolarHBondContact OE1-N 2.92Å; E365-K455 PolarHBondContact OE2-N 2.84Å; S396-K455 CarbonylContact O-C 3.47Å; D397-K455 IonicContact OD1-NZ 3.49Å; D397-K455 PolarHBondContact OD1-NZ 2.73Å; D397-K455 IonicContact OD2-NZ 2.67Å; D397-K455 PolarHBondContact OD2-NZ 2.96Å; N440-K455 HydrophobicContact CB-CG 4.48Å; G442-K455 WeakPolarHBondContact O-CE 3.48Å; G442-K455 PolarHBondContact O-NZ 2.79Å; H443-K455 VanDerWaalsContact CD2-CE 3.4Å; H443-K455 WeakPolarHBondContact CD2-CE 3.3Å; D453-K455 VanDerWaalsContact CG-NZ 3.31Å; D453-K455 IonicContact OD1-NZ 3.23Å; D453-K455 PolarHBondContact OD1-NZ 2.85Å; D453-K455 VanDerWaalsContact OD2-CE 3.29Å; D453-K455 WeakPolarHBondContact OD2-CE 3.38Å; D453-K455 IonicContact OD2-NZ 3.95Å; D453-K455 PolarHBondContact OD2-NZ 2.91Å
456G95.7Very high93.4Very high0 Ų044.4 Ų44.40%025%0.25CS..BIsolated β-bridgetrans84.2-150-174.500000113.5Y376 I395 S396 T458Y376-G456 WeakPolarHBondContact OH-CA 3.3Å; I395-G456 WeakPolarHBondContact CA-O 3.29Å; I395-G456 WeakPolarHBondContact CD1-O 3.17Å; S396-G456 PolarHBondContact N-O 3.47Å; S396-G456 WeakPolarHBondContact O-CA 3.28Å; S396-G456 PolarHBondContact O-N 3.11Å; G456-T458 PolarHBondContact O-N 2.87Å
457I95.5Very high93.5Very high1 Ų142.1 Ų42.11%0.00524%0.243CC..  trans-80109.4175.6-59.9177.2000108.2P361 Y376 F392 I395 I436 G459 V461 W471P361-I457 HydrophobicContact CB-CB 3.92Å; P361-I457 HydrophobicContact CB-CD1 4.42Å; P361-I457 HydrophobicContact CB-CG2 3.78Å; P361-I457 HydrophobicContact CG-CB 4.26Å; P361-I457 HydrophobicContact CG-CG2 3.55Å; Y376-I457 HydrophobicContact CD1-CB 4.36Å; Y376-I457 HydrophobicContact CD1-CD1 3.63Å; Y376-I457 HydrophobicContact CD1-CG1 4.1Å; Y376-I457 HydrophobicContact CD2-CD1 3.98Å; Y376-I457 HydrophobicContact CD2-CG1 4.1Å; Y376-I457 HydrophobicContact CE1-CB 4Å; Y376-I457 HydrophobicContact CE1-CD1 4.13Å; Y376-I457 HydrophobicContact CE1-CG1 4.1Å; Y376-I457 HydrophobicContact CE2-CD1 4.46Å; Y376-I457 HydrophobicContact CE2-CG1 4.11Å; Y376-I457 HydrophobicContact CG-CD1 3.54Å; Y376-I457 HydrophobicContact CG-CG1 4.09Å; Y376-I457 PolarHBondContact OH-N 3.38Å; F392-I457 HydrophobicContact CE1-CD1 4.41Å; I395-I457 HydrophobicContact CD1-CG1 4.18Å; I436-I457 HydrophobicContact CD1-CD1 3.83Å; I457-G459 VanDerWaalsContact CG2-O 3.22Å; I457-G459 WeakPolarHBondContact CG2-O 3.36Å; I457-V461 HydrophobicContact CD1-CG2 4.28Å; I457-V461 HydrophobicContact CG2-CG2 3.63Å; I457-W471 HydrophobicContact CD1-CH2 4.21Å; I457-W471 HydrophobicContact CD1-CZ3 4.2Å
458T93.7Very high93.8Very high55 Ų5542.3 Ų42.334%0.33724%0.241SC..  trans-102.53.9-172.254.90000113.6I363 G394 I395 V454 G456I363-T458 HydrophobicContact CG2-CG2 4.07Å; G394-T458 VanDerWaalsContact CA-OG1 3.25Å; G394-T458 WeakPolarHBondContact CA-OG1 3.48Å; G394-T458 PolarHBondContact O-N 3.36Å; G394-T458 VanDerWaalsContact O-N 3.08Å; I395-T458 PolarHBondContact N-OG1 3.06Å; V454-T458 HydrophobicContact CG2-CG2 3.83Å; V454-T458 WeakPolarHBondContact O-CG2 3.39Å; G456-T458 PolarHBondContact O-N 2.87Å
459G93.1Very high94.2Very high17 Ų1743.8 Ų43.818%0.17524%0.236CC..SBendtrans-160.4178.9175.700000112.6I457I457-G459 VanDerWaalsContact CG2-O 3.22Å; I457-G459 WeakPolarHBondContact CG2-O 3.36Å
460P95Very high94.7Very high54 Ų5445.4 Ų45.435%0.35125%0.247SC..  trans-53.8145.3-179.3-28.935.8000113.4F393 I462 E467F393-P460 HydrophobicContact CB-CB 4.49Å; F393-P460 WeakPolarHBondContact CB-O 3.38Å; F393-P460 HydrophobicContact CD2-CB 4.43Å; F393-P460 PolarHBondContact N-O 2.84Å; P460-I462 HydrophobicContact CB-CD1 4.23Å; P460-E467 HydrophobicContact CB-CG 4.37Å; P460-E467 WeakPolarHBondContact CB-OE1 3.47Å
461V95.4Very high94.9Very high1 Ų145.4 Ų45.41%0.00625%0.248CC..EExtended strand (participates in β ladder)trans-115.2121.3170.2-174.30000108L390 K391 F392 I457 L468 W471L390-V461 HydrophobicContact CD2-CG1 4.04Å; K391-V461 WeakPolarHBondContact O-CA 3.05Å; F392-V461 HydrophobicContact CD1-CG1 4.23Å; F392-V461 HydrophobicContact CD1-CG2 3.69Å; F392-V461 HydrophobicContact CE1-CG1 4.12Å; F392-V461 HydrophobicContact CE1-CG2 3.93Å; F392-V461 HydrophobicContact CG-CG2 4.46Å; F392-V461 HydrophobicContact CZ-CG1 4.3Å; I457-V461 HydrophobicContact CD1-CG2 4.28Å; I457-V461 HydrophobicContact CG2-CG2 3.63Å; V461-L468 HydrophobicContact CB-CD1 4.41Å; V461-L468 HydrophobicContact CG1-CD1 3.93Å; V461-L468 WeakPolarHBondContact O-CB 3.25Å; V461-L468 PolarHBondContact O-N 2.94Å; V461-W471 HydrophobicContact CB-CH2 4.49Å; V461-W471 HydrophobicContact CB-CZ2 3.99Å; V461-W471 HydrophobicContact CG2-CH2 4.48Å; V461-W471 HydrophobicContact CG2-CZ2 4.19Å
462I95.2Very high95.3Very high30 Ų3042.1 Ų42.115%0.15424%0.238CC..EExtended strand (participates in β ladder)trans-106126.5-176.1-52-53.5000108.9L390 K391 F393 P460 G465 K466 E467L390-I462 CarbonylContact C-O 3.28Å; L390-I462 WeakPolarHBondContact CA-O 3.48Å; K391-I462 HydrophobicContact CB-CB 4.37Å; K391-I462 PolarHBondContact N-O 2.85Å; K391-I462 PolarHBondContact O-N 2.78Å; F393-I462 HydrophobicContact CD2-CG1 3.96Å; F393-I462 HydrophobicContact CE2-CD1 4.46Å; F393-I462 HydrophobicContact CE2-CG1 3.5Å; P460-I462 HydrophobicContact CB-CD1 4.23Å; I462-G465 VanDerWaalsContact CG2-CA 3.49Å; I462-K466 CarbonylContact C-O 3.54Å; I462-K466 WeakPolarHBondContact CA-O 3.31Å; I462-E467 VanDerWaalsContact CD1-CA 3.49Å; I462-E467 HydrophobicContact CD1-CB 3.59Å; I462-E467 HydrophobicContact CD1-CG 3.95Å
463L94.6Very high95.6Very high19 Ų1940 Ų4010%0.09922%0.224CC..EExtended strand (participates in β ladder)trans-106.9118.6169.7175.764000109.3V380 V382 I388 F389 L390 I434 G465 K466 L468V380-L463 HydrophobicContact CB-CD2 4.15Å; V380-L463 HydrophobicContact CG1-CD2 3.9Å; V382-L463 HydrophobicContact CG2-CD2 4.48Å; I388-L463 HydrophobicContact CB-CD1 4.18Å; I388-L463 HydrophobicContact CG1-CD1 4.25Å; I388-L463 HydrophobicContact CG2-CD1 3.71Å; F389-L463 WeakPolarHBondContact O-CA 3.28Å; L390-L463 HydrophobicContact CD2-CB 4.1Å; L390-L463 HydrophobicContact CD2-CD1 3.96Å; L390-L463 HydrophobicContact CG-CD1 4.26Å; I434-L463 HydrophobicContact CD1-CD1 4.15Å; I434-L463 HydrophobicContact CD1-CD2 3.96Å; L463-G465 PolarHBondContact O-N 2.95Å; L463-G465 VanDerWaalsContact O-N 3.12Å; L463-K466 PolarHBondContact N-O 3.35Å; L463-K466 PolarHBondContact O-N 2.88Å; L463-L468 HydrophobicContact CB-CD1 4.05Å; L463-L468 HydrophobicContact CB-CD2 3.63Å; L463-L468 HydrophobicContact CB-CG 3.82Å; L463-L468 HydrophobicContact CD2-CD2 3.9Å; L463-L468 HydrophobicContact CG-CD2 4.42Å
464N92.6Very high95.7Very high84 Ų8441.1 Ų41.145%0.44923%0.229SC..THydrogen-bonded Turntrans50.240.2175.6-61.7-14.4000113.3S387 F389 K466S387-N464 PolarHBondContact O-ND2 3.21Å; F389-N464 PolarHBondContact N-OD1 2.95Å; F389-N464 PolarHBondContact O-N 3.47Å; N464-K466 VanDerWaalsContact C-N 3.34Å; N464-K466 PolarHBondContact O-N 2.96Å
465G92.2Very high95.8Very high70 Ų7041.1 Ų41.172%0.72223%0.23SC*.THydrogen-bonded Turntrans85-6.2-179.200000115.7I462 L463I462-G465 VanDerWaalsContact CG2-CA 3.49Å; L463-G465 PolarHBondContact O-N 2.95Å; L463-G465 VanDerWaalsContact O-N 3.12Å
466K94.7Very high95.7Very high162 Ų16241.1 Ų41.170%0.70423%0.23SC*.EExtended strand (participates in β ladder)trans-107.9132.8176.6-173.9177.1177.4-178.10111.6I462 L463 N464 L468I462-K466 CarbonylContact C-O 3.54Å; I462-K466 WeakPolarHBondContact CA-O 3.31Å; L463-K466 PolarHBondContact N-O 3.35Å; L463-K466 PolarHBondContact O-N 2.88Å; N464-K466 VanDerWaalsContact C-N 3.34Å; N464-K466 PolarHBondContact O-N 2.96Å; K466-L468 PolarHBondContact O-N 3.32Å
467E96.5Very high95.5Very high52 Ų5249.8 Ų49.824%0.24326%0.262CS..EExtended strand (participates in β ladder)trans-64.7131.1173-172.8178.4-155.800111.5P460 I462 R469P460-E467 HydrophobicContact CB-CG 4.37Å; P460-E467 WeakPolarHBondContact CB-OE1 3.47Å; I462-E467 VanDerWaalsContact CD1-CA 3.49Å; I462-E467 HydrophobicContact CD1-CB 3.59Å; I462-E467 HydrophobicContact CD1-CG 3.95Å; E467-R469 IonicContact OE2-CZ 3.65Å; E467-R469 IonicContact OE2-NE 3.74Å; E467-R469 IonicContact OE2-NH2 3.91Å; E467-R469 PolarHBondContact OE2-NH2 3.25Å
468L97.1Very high95.2Very high16 Ų1652.9 Ų52.98%0.08428%0.279CS..  trans-78.4131.1174.8-67.4176.4000110.3V378 V380 L390 V461 L463 K466 W471V378-L468 HydrophobicContact CG1-CB 4.45Å; V378-L468 HydrophobicContact CG1-CD1 3.93Å; V378-L468 HydrophobicContact CG1-CD2 4.45Å; V380-L468 HydrophobicContact CG1-CD2 3.74Å; L390-L468 HydrophobicContact CD2-CD1 3.83Å; V461-L468 HydrophobicContact CB-CD1 4.41Å; V461-L468 HydrophobicContact CG1-CD1 3.93Å; V461-L468 WeakPolarHBondContact O-CB 3.25Å; V461-L468 PolarHBondContact O-N 2.94Å; L463-L468 HydrophobicContact CB-CD1 4.05Å; L463-L468 HydrophobicContact CB-CD2 3.63Å; L463-L468 HydrophobicContact CB-CG 3.82Å; L463-L468 HydrophobicContact CD2-CD2 3.9Å; L463-L468 HydrophobicContact CG-CD2 4.42Å; K466-L468 PolarHBondContact O-N 3.32Å; L468-W471 HydrophobicContact CB-CZ2 3.68Å; L468-W471 HydrophobicContact CD1-CH2 4.25Å; L468-W471 HydrophobicContact CD1-CZ2 3.97Å; L468-W471 HydrophobicContact CG-CZ2 4.49Å; L468-W471 PolarHBondContact O-NE1 2.95Å
469R97.6Very high94.9Very high100 Ų10050.4 Ų50.438%0.37726%0.264SS..  trans-128.7173-178.7-63.9-175.7179.7-128.9-9.3111E359 F360 V378 E467E359-R469 HydrophobicContact CG-CB 4.34Å; E359-R469 HydrophobicContact CG-CG 4.46Å; E359-R469 CarbonylContact O-C 3.39Å; E359-R469 WeakPolarHBondContact O-CA 3.49Å; E359-R469 IonicContact OE1-CZ 3.99Å; E359-R469 IonicContact OE1-NH1 2.73Å; E359-R469 PolarHBondContact OE1-NH1 3.14Å; F360-R469 HydrophobicContact CE1-CG 4.36Å; F360-R469 VanDerWaalsContact CE1-CZ 3.49Å; F360-R469 VanDerWaalsContact CZ-CZ 3.45Å; V378-R469 WeakPolarHBondContact CG2-O 3.27Å; E467-R469 IonicContact OE2-CZ 3.65Å; E467-R469 IonicContact OE2-NE 3.74Å; E467-R469 IonicContact OE2-NH2 3.91Å; E467-R469 PolarHBondContact OE2-NH2 3.25Å
470D97.8Very high94.6Very high125 Ų12550.3 Ų50.367%0.66826%0.259SS*.SBendtrans64.152.1176.9-53.9-50.8000113S358 E359S358-D470 CarbonylContact O-C 3.53Å; E359-D470 PolarHBondContact O-N 2.95Å
471W98.5Very high94Very high1 Ų150.9 Ų50.90%0.00427%0.268CS..EExtended strand (participates in β ladder)trans-73.7140.1-178.7-70.384.1000112.3R357 S358 P361 V378 I436 I457 V461 L468 M473R357-W471 WeakPolarHBondContact CA-O 3.34Å; S358-W471 PolarHBondContact N-O 3.22Å; S358-W471 PolarHBondContact O-N 2.79Å; P361-W471 HydrophobicContact CB-CD2 4.38Å; P361-W471 HydrophobicContact CB-CG 4.32Å; V378-W471 HydrophobicContact CB-CD2 4.07Å; V378-W471 HydrophobicContact CB-CE3 3.97Å; V378-W471 HydrophobicContact CB-CH2 4.32Å; V378-W471 HydrophobicContact CB-CZ2 4.38Å; V378-W471 HydrophobicContact CB-CZ3 4.1Å; V378-W471 HydrophobicContact CG1-CD2 4.45Å; V378-W471 HydrophobicContact CG1-CE3 4.18Å; V378-W471 HydrophobicContact CG1-CH2 3.67Å; V378-W471 HydrophobicContact CG1-CZ2 3.94Å; V378-W471 HydrophobicContact CG1-CZ3 3.78Å; I436-W471 HydrophobicContact CD1-CH2 3.75Å; I436-W471 HydrophobicContact CD1-CZ3 3.93Å; I457-W471 HydrophobicContact CD1-CH2 4.21Å; I457-W471 HydrophobicContact CD1-CZ3 4.2Å; V461-W471 HydrophobicContact CB-CH2 4.49Å; V461-W471 HydrophobicContact CB-CZ2 3.99Å; V461-W471 HydrophobicContact CG2-CH2 4.48Å; V461-W471 HydrophobicContact CG2-CZ2 4.19Å; L468-W471 HydrophobicContact CB-CZ2 3.68Å; L468-W471 HydrophobicContact CD1-CH2 4.25Å; L468-W471 HydrophobicContact CD1-CZ2 3.97Å; L468-W471 HydrophobicContact CG-CZ2 4.49Å; L468-W471 PolarHBondContact O-NE1 2.95Å; W471-M473 HydrophobicContact CB-CE 4.27Å
472T98.3Very high93Very high37 Ų3752.3 Ų52.323%0.22728%0.275CS..EExtended strand (participates in β ladder)trans-104.2139.8163.254.90000109.2V355 T356 R357 Y376 S377V355-T472 HydrophobicContact CG1-CG2 3.97Å; T356-T472 CarbonylContact O-C 3.4Å; T356-T472 WeakPolarHBondContact O-CA 3.46Å; R357-T472 HydrophobicContact CG-CG2 4.03Å; Y376-T472 CarbonylContact C-O 3.59Å; Y376-T472 WeakPolarHBondContact CA-O 3.49Å; S377-T472 WeakPolarHBondContact CB-OG1 3.45Å; S377-T472 PolarHBondContact N-O 3.07Å; S377-T472 PolarHBondContact O-N 3.11Å; S377-T472 PolarHBondContact O-OG1 3.44Å
473M98.2Very high91.7Very high0 Ų051.7 Ų51.70%027%0.273CS..EExtended strand (participates in β ladder)trans-136.6138.4-177.2-66.4147.5-72.800112T356 L362 L367 M374 I375 Y376 W471T356-M473 HydrophobicContact CG2-CE 4.31Å; T356-M473 PolarHBondContact N-O 3.43Å; T356-M473 PolarHBondContact O-N 3.17Å; L362-M473 HydrophobicContact CB-SD 3.83Å; L362-M473 HydrophobicContact CD1-CE 4.31Å; L362-M473 HydrophobicContact CD1-SD 4.41Å; L362-M473 HydrophobicContact CG-CE 4.29Å; L362-M473 HydrophobicContact CG-SD 4.04Å; L362-M473 PolarHBondContact N-SD 2.97Å; L362-M473 VanDerWaalsContact N-SD 3.38Å; L367-M473 HydrophobicContact CD1-CB 3.76Å; L367-M473 HydrophobicContact CD1-SD 4.45Å; M374-M473 HydrophobicContact CE-CB 3.61Å; M374-M473 HydrophobicContact CE-CG 3.55Å; M374-M473 HydrophobicContact CE-SD 3.87Å; I375-M473 CarbonylContact O-C 3.53Å; I375-M473 WeakPolarHBondContact O-CA 3.47Å; Y376-M473 HydrophobicContact CD1-CG 3.58Å; Y376-M473 HydrophobicContact CD1-SD 4.21Å; Y376-M473 HydrophobicContact CE1-CG 3.92Å; Y376-M473 HydrophobicContact CE1-SD 4.13Å; Y376-M473 HydrophobicContact CG-CG 4.3Å; W471-M473 HydrophobicContact CB-CE 4.27Å
474I97.3Very high90.3Very high27 Ų2754.6 Ų54.614%0.13829%0.289CS..EExtended strand (participates in β ladder)trans-134.1108.8-178.2-51.3177.3000109.6A353 V355 I375A353-I474 HydrophobicContact CB-CG2 3.71Å; V355-I474 HydrophobicContact CG2-CD1 3.9Å; V355-I474 HydrophobicContact CG2-CG1 4Å; I375-I474 HydrophobicContact CB-CB 4.18Å; I375-I474 HydrophobicContact CD1-CB 4.46Å; I375-I474 PolarHBondContact N-O 2.74Å; I375-I474 PolarHBondContact O-N 3.17Å
475P96.4Very high88.7Confident13 Ų1353.5 Ų53.58%0.08428%0.281CS..EExtended strand (participates in β ladder)trans-63.6129.8170.6-24.436.3000112.4L367 Q369 R477L367-P475 HydrophobicContact CB-CG 3.85Å; L367-P475 HydrophobicContact CD1-CG 4.09Å; Q369-P475 HydrophobicContact CB-CB 4.11Å; Q369-P475 HydrophobicContact CG-CB 4.34Å; P475-R477 PolarHBondContact O-N 3.17Å
476I95.3Very high86.7Confident0 Ų057.6 Ų57.60%029%0.287CS..EExtended strand (participates in β ladder)trans-9885.5171.8-48.1-166.1000108.8L348 N351 Q369 F373 I375 P479 I482L348-I476 HydrophobicContact CB-CD1 4.04Å; L348-I476 HydrophobicContact CD2-CD1 4.05Å; L348-I476 HydrophobicContact CD2-CG2 4.45Å; L348-I476 HydrophobicContact CG-CD1 4.45Å; N351-I476 WeakPolarHBondContact ND2-CG1 3.33Å; Q369-I476 PolarHBondContact NE2-O 2.81Å; F373-I476 HydrophobicContact CB-CB 4.07Å; F373-I476 HydrophobicContact CB-CD1 3.96Å; F373-I476 HydrophobicContact CB-CG1 4.15Å; F373-I476 WeakPolarHBondContact O-CB 3.47Å; F373-I476 PolarHBondContact O-N 3.14Å; I375-I476 HydrophobicContact CD1-CD1 3.99Å; I375-I476 HydrophobicContact CD1-CG1 4.39Å; I375-I476 HydrophobicContact CG1-CD1 3.86Å; I375-I476 HydrophobicContact CG1-CG1 4.16Å; I476-P479 HydrophobicContact CG2-CB 3.94Å; I476-I482 HydrophobicContact CG2-CD1 4.24Å
477R89.6Confident84.7Confident181 Ų18156.7 Ų56.768%0.68328%0.283SS*.SBendtrans-66-43.3-178.1-65.5-170.5177.7-151.4-1.4113.2P475P475-R477 PolarHBondContact O-N 3.17Å
478D89.5Confident82.4Confident67 Ų6758.1 Ų58.136%0.35829%0.291SS..  trans-131.4104.9173.9-179.7-4.7000108.7F480 A481D478-F480 PolarHBondContact O-N 3.25Å; D478-F480 WeakPolarHBondContact OD1-CA 3.36Å; D478-F480 WeakPolarHBondContact OD1-CB 3.5Å; D478-F480 PolarHBondContact OD1-N 3.37Å; D478-A481 HydrophobicContact CB-CB 3.82Å; D478-A481 PolarHBondContact O-N 2.98Å; D478-A481 PolarHBondContact OD1-N 3.2Å; D478-A481 WeakPolarHBondContact OD2-CB 3.21Å
479P88.8Confident80Confident2 Ų266.1 Ų66.11%0.01333%0.325CS..SBendtrans-66-21.217926.7-33.2000112.8F280 L348 F373 I476 I527F280-P479 HydrophobicContact CZ-CG 4.29Å; L348-P479 HydrophobicContact CD2-CB 3.85Å; F373-P479 HydrophobicContact CD2-CB 4.29Å; F373-P479 HydrophobicContact CD2-CG 4.48Å; F373-P479 HydrophobicContact CE2-CB 4.3Å; F373-P479 HydrophobicContact CE2-CG 4.28Å; I476-P479 HydrophobicContact CG2-CB 3.94Å; P479-I527 HydrophobicContact CB-CD1 3.92Å; P479-I527 HydrophobicContact CG-CD1 3.46Å; P479-I527 VanDerWaalsContact CG-CD1 3.46Å
480F85.7Confident77.3Confident15 Ų1569.6 Ų69.67%0.06635%0.345CS..SBendtrans-89.5-21.9-177.8-51.5-69.9000112.7D478 I482 V483 I527 S529 H534 T563D478-F480 PolarHBondContact O-N 3.25Å; D478-F480 WeakPolarHBondContact OD1-CA 3.36Å; D478-F480 WeakPolarHBondContact OD1-CB 3.5Å; D478-F480 PolarHBondContact OD1-N 3.37Å; F480-I482 PolarHBondContact O-N 3.26Å; F480-V483 PolarHBondContact O-N 3.25Å; F480-I527 HydrophobicContact CE1-CD1 3.96Å; F480-I527 HydrophobicContact CE1-CG1 4.09Å; F480-I527 HydrophobicContact CE2-CD1 4.14Å; F480-I527 HydrophobicContact CZ-CB 4.03Å; F480-I527 HydrophobicContact CZ-CD1 3.56Å; F480-I527 HydrophobicContact CZ-CG1 3.87Å; F480-S529 VanDerWaalsContact CD1-OG 3.23Å; F480-S529 WeakPolarHBondContact CD1-OG 3.04Å; F480-S529 VanDerWaalsContact CG-OG 3.23Å; F480-S529 WeakPolarHBondContact CG-OG 3.46Å; F480-H534 HydrophobicContact CE2-CB 4.13Å; F480-H534 AromaticContact CE2-CD2 3.56Å; F480-H534 AromaticContact CE2-CG 3.62Å; F480-H534 AromaticContact CE2-NE2 3.96Å; F480-H534 AromaticContact CZ-CD2 3.72Å; F480-H534 AromaticContact CZ-NE2 3.94Å; F480-T563 HydrophobicContact CD1-CG2 3.76Å
481A83.5Confident74.8Confident66 Ų6671.3 Ų71.355%0.54535%0.347SS..THydrogen-bonded Turntrans-69.1-13.8174.200000114.1D478 V483D478-A481 HydrophobicContact CB-CB 3.82Å; D478-A481 PolarHBondContact O-N 2.98Å; D478-A481 PolarHBondContact OD1-N 3.2Å; D478-A481 WeakPolarHBondContact OD2-CB 3.21Å; A481-V483 PolarHBondContact O-N 2.85Å
482I74Confident72.4Confident32 Ų3278.8 Ų78.816%0.16439%0.386CS..THydrogen-bonded Turntrans-61.7-34.3176.8-56.8177.1000110.2S346 L348 N351 I476 F480 N484 I503S346-I482 VanDerWaalsContact OG-CG2 3.25Å; S346-I482 WeakPolarHBondContact OG-CG2 3.33Å; L348-I482 HydrophobicContact CD2-CD1 3.88Å; N351-I482 HydrophobicContact CB-CD1 4.09Å; I476-I482 HydrophobicContact CG2-CD1 4.24Å; F480-I482 PolarHBondContact O-N 3.26Å; I482-N484 PolarHBondContact O-N 2.84Å; I482-I503 HydrophobicContact CB-CD1 3.95Å; I482-I503 HydrophobicContact CD1-CD1 4.01Å; I482-I503 HydrophobicContact CG1-CD1 4.5Å; I482-I503 HydrophobicContact CG2-CD1 4.17Å
483V67.7Low70.2Confident16 Ų1678.7 Ų78.710%0.09739%0.386CS..SBendtrans-75.698.6174.7-176.20000109.3K345 F480 A481 M485 I503 T563K345-V483 HydrophobicContact CB-CG1 4.12Å; K345-V483 HydrophobicContact CB-CG2 4.1Å; K345-V483 HydrophobicContact CG-CG1 4.22Å; F480-V483 PolarHBondContact O-N 3.25Å; A481-V483 PolarHBondContact O-N 2.85Å; V483-M485 PolarHBondContact O-N 2.89Å; V483-I503 HydrophobicContact CG2-CB 4.25Å; V483-I503 HydrophobicContact CG2-CG2 3.52Å; V483-T563 HydrophobicContact CG2-CG2 4.36Å
484N65.2Low68.1Low81 Ų8188.3 Ų88.343%0.43343%0.431SS..  trans-74.996171.9-168.6-26.6000110.5I482 N486 K487I482-N484 PolarHBondContact O-N 2.84Å; N484-N486 PolarHBondContact O-N 2.9Å; N484-N486 VanDerWaalsContact O-N 3.13Å; N484-N486 WeakPolarHBondContact OD1-CB 3.19Å; N484-N486 PolarHBondContact OD1-N 3.34Å; N484-K487 HydrophobicContact CB-CB 4.32Å; N484-K487 PolarHBondContact O-N 2.69Å; N484-K487 PolarHBondContact OD1-N 2.9Å
485M58.3Low66.6Low60 Ų6090.7 Ų90.730%0.29644%0.441SS..G310 helixtrans-58.1-24.8179.6-67.8-97.6-83.100113.4V483 M488 H505 H561V483-M485 PolarHBondContact O-N 2.89Å; M485-M488 WeakPolarHBondContact O-CE 3.14Å; M485-M488 WeakPolarHBondContact O-CG 2.99Å; M485-M488 HydrophobicContact SD-SD 4.28Å; M485-H505 PolarHBondContact SD-NE2 3.24Å; M485-H561 HydrophobicContact CE-CB 3.88Å; M485-H561 WeakPolarHBondContact CE-CE1 3.43Å; M485-H561 WeakPolarHBondContact CE-ND1 3.24Å
486N51.8Low65.9Low157 Ų15798.4 Ų98.484%0.8447%0.473SS*.G310 helixtrans-82-19.5179.1-66.5-16.1000112.9N484N484-N486 PolarHBondContact O-N 2.9Å; N484-N486 VanDerWaalsContact O-N 3.13Å; N484-N486 WeakPolarHBondContact OD1-CB 3.19Å; N484-N486 PolarHBondContact OD1-N 3.34Å
487K50.8Low65.6Low142 Ų142100.1 Ų100.162%0.61748%0.479SS*.G310 helixtrans-98.214.5179.1-71.1-172.1175.8-175.70113.7N484 K489N484-K487 HydrophobicContact CB-CB 4.32Å; N484-K487 PolarHBondContact O-N 2.69Å; N484-K487 PolarHBondContact OD1-N 2.9Å; K487-K489 PolarHBondContact O-N 2.91Å
488M50Low65.7Low83 Ų8392.3 Ų92.341%0.40945%0.452SS..THydrogen-bonded Turntrans-57-8.2-173.1-82.9-168.7-4400117.1M485M485-M488 WeakPolarHBondContact O-CE 3.14Å; M485-M488 WeakPolarHBondContact O-CG 2.99Å; M485-M488 HydrophobicContact SD-SD 4.28Å
489K45.4Very low65.9Low184 Ų18491.6 Ų91.680%0.845%0.45SS*.THydrogen-bonded Turntrans-78.3-24.6-170.9-78-170.3173.9-176.80115.7K487K487-K489 PolarHBondContact O-N 2.91Å
490H40.4Very low66.2Low172 Ų17291.9 Ų91.980%0.79645%0.452SS*.SBendtrans-146.914.7-168.4-77.7-65.5000118.9L492H490-L492 PolarHBondContact O-N 2.73Å
491F45.4Very low66.7Low162 Ų16291.1 Ų91.171%0.71145%0.449SS*.  trans-102.373.1175.6-76.5-88.1000111.4S493F491-S493 VanDerWaalsContact C-N 3.35Å; F491-S493 PolarHBondContact O-N 2.93Å
492L49.8Very low67.2Low158 Ų15888.1 Ų88.183%0.82742%0.424SS*.  trans-80.1100.1142.5-72.3169.3000103.4H490 E494H490-L492 PolarHBondContact O-N 2.73Å; L492-E494 PolarHBondContact O-N 3.41Å
493S51.4Low68.1Low34 Ų3486.6 Ų86.624%0.23842%0.416CS..  trans-57.8118.3170.4630000106.7F491 K495 W497F491-S493 VanDerWaalsContact C-N 3.35Å; F491-S493 PolarHBondContact O-N 2.93Å; S493-K495 PolarHBondContact O-N 3.03Å; S493-K495 PolarHBondContact OG-O 2.83Å; S493-W497 PolarHBondContact OG-NE1 3.38Å
494E53.1Low69.4Low202 Ų20286.4 Ų86.494%0.94441%0.414SS*.SBendtrans-54.6-20.5170.1-67.9-176.6160.600111.4L492 K496L492-E494 PolarHBondContact O-N 3.41Å; E494-K496 PolarHBondContact O-N 3.45Å
495K66.1Low70.8Confident78 Ų7883 Ų8334%0.33940%0.395SS..SBendtrans-64114.2174.7-145.5171.8-175.6-1690111.6G408 S493 W497G408-K495 WeakPolarHBondContact O-CE 3.44Å; G408-K495 PolarHBondContact O-NZ 3.42Å; S493-K495 PolarHBondContact O-N 3.03Å; S493-K495 PolarHBondContact OG-O 2.83Å; K495-W497 HydrophobicContact CD-CH2 4.27Å; K495-W497 HydrophobicContact CD-CZ2 3.75Å; K495-W497 PolarHBondContact O-N 2.74Å
496K81.3Confident72.5Confident174 Ų17480.2 Ų80.276%0.75738%0.382SS*.  trans-70.1110167.9-68.6-174.6-179.8-179.80109.2H409 E494H409-K496 PolarHBondContact CE1-O 2.88Å; H409-K496 PolarHBondContact ND1-O 2.78Å; E494-K496 PolarHBondContact O-N 3.45Å
497W89.7Confident74.7Confident36 Ų3675 Ų7514%0.13636%0.355CS..  trans-89150.5173.3-70.2105.1000111F344 H347 L349 E350 Y410 S493 K495F344-W497 HydrophobicContact CZ-CB 4.14Å; F344-W497 AromaticContact CZ-CD1 3.66Å; F344-W497 HydrophobicContact CZ-CG 4.17Å; H347-W497 HydrophobicContact CB-CB 4.35Å; H347-W497 HydrophobicContact CB-CD2 3.71Å; H347-W497 HydrophobicContact CB-CE3 3.93Å; H347-W497 HydrophobicContact CB-CG 3.9Å; H347-W497 AromaticContact CG-CE3 3.82Å; H347-W497 AromaticContact ND1-CE3 3.97Å; L349-W497 HydrophobicContact CB-CE3 4.49Å; L349-W497 HydrophobicContact CB-CH2 4.23Å; L349-W497 HydrophobicContact CB-CZ3 3.74Å; L349-W497 HydrophobicContact CD1-CE3 4.43Å; L349-W497 HydrophobicContact CD1-CZ3 4Å; E350-W497 HydrophobicContact CG-CH2 3.82Å; E350-W497 HydrophobicContact CG-CZ2 3.27Å; E350-W497 WeakPolarHBondContact OE1-CZ2 3.43Å; E350-W497 PolarHBondContact OE1-NE1 3.05Å; Y410-W497 HydrophobicContact CD2-CE3 4.38Å; Y410-W497 HydrophobicContact CD2-CH2 4.12Å; Y410-W497 AromaticContact CD2-CZ3 3.51Å; Y410-W497 HydrophobicContact CD2-CZ3 3.51Å; Y410-W497 HydrophobicContact CE2-CH2 4.36Å; Y410-W497 HydrophobicContact CE2-CZ3 4.1Å; Y410-W497 HydrophobicContact CG-CZ3 4.18Å; S493-W497 PolarHBondContact OG-NE1 3.38Å; K495-W497 HydrophobicContact CD-CH2 4.27Å; K495-W497 HydrophobicContact CD-CZ2 3.75Å; K495-W497 PolarHBondContact O-N 2.74Å
498P92.6Very high76.9Confident17 Ų1768.9 Ų68.911%0.1133%0.329CS..  trans-66.5153.7168.928.7-30.8000110.7H347 Y402 F412 S502H347-P498 PolarHBondContact CD2-O 3.21Å; H347-P498 PolarHBondContact NE2-O 3.06Å; Y402-P498 HydrophobicContact CD1-CG 3.83Å; Y402-P498 HydrophobicContact CE1-CB 4.41Å; Y402-P498 HydrophobicContact CE1-CG 3.73Å; F412-P498 HydrophobicContact CB-CB 3.6Å; F412-P498 HydrophobicContact CB-CG 4.2Å; P498-S502 PolarHBondContact O-OG 3.31Å
499V93.2Very high79.2Confident53 Ų5369.8 Ų69.832%0.32133%0.334SS..SBendtrans-65-48.7-178.5170.20000111.9G501 S502 E566 I571V499-G501 PolarHBondContact O-N 2.93Å; V499-S502 WeakPolarHBondContact O-CB 3.46Å; V499-S502 PolarHBondContact O-N 3.08Å; V499-S502 PolarHBondContact O-OG 3.28Å; V499-S502 VanDerWaalsContact O-OG 3.05Å; V499-E566 HydrophobicContact CG1-CG 3.78Å; V499-I571 HydrophobicContact CG1-CD1 3.78Å; V499-I571 HydrophobicContact CG1-CG1 3.84Å
500P95.6Very high81.7Confident7 Ų761 Ų615%0.04530%0.296CS..THydrogen-bonded Turntrans-62.9126.7174.4-29.242.5000111.7H347 Y402 F412 Q568H347-P500 PolarHBondContact CE1-O 3.35Å; H347-P500 PolarHBondContact NE2-O 3.42Å; Y402-P500 WeakPolarHBondContact CE1-O 3.43Å; Y402-P500 PolarHBondContact OH-O 3.42Å; F412-P500 HydrophobicContact CD1-CB 4.26Å; F412-P500 HydrophobicContact CD1-CG 3.61Å; F412-P500 HydrophobicContact CD2-CB 4Å; F412-P500 HydrophobicContact CD2-CG 4.25Å; F412-P500 HydrophobicContact CE1-CB 4.24Å; F412-P500 HydrophobicContact CE1-CG 3.61Å; F412-P500 HydrophobicContact CE2-CB 3.96Å; F412-P500 HydrophobicContact CE2-CG 4.24Å; F412-P500 HydrophobicContact CG-CB 4.11Å; F412-P500 HydrophobicContact CG-CG 3.9Å; F412-P500 HydrophobicContact CZ-CB 4.05Å; F412-P500 HydrophobicContact CZ-CG 3.91Å; P500-Q568 VanDerWaalsContact CG-O 3.24Å; P500-Q568 WeakPolarHBondContact CG-O 3.27Å
501G95.1Very high84.5Confident0 Ų061.4 Ų61.40%030%0.298CS..THydrogen-bonded Turntrans91.7-4.9-17100000114.3H347 L348 V499 E566H347-G501 CarbonylContact C-O 3.57Å; H347-G501 WeakPolarHBondContact CA-O 3.46Å; H347-G501 PolarHBondContact CD2-O 2.93Å; H347-G501 VanDerWaalsContact NE2-C 3.33Å; H347-G501 WeakPolarHBondContact NE2-CA 3.39Å; L348-G501 PolarHBondContact N-O 3Å; V499-G501 PolarHBondContact O-N 2.93Å; G501-E566 WeakPolarHBondContact CA-O 3.29Å; G501-E566 PolarHBondContact N-O 3.25Å
502S94.2Very high87Confident3 Ų359.3 Ų59.32%0.02129%0.291CS..EExtended strand (participates in β ladder)trans-71.1138.3178.6-72.60000112.1F344 H347 P498 V499 T565 E566F344-S502 WeakPolarHBondContact CE2-OG 3.18Å; H347-S502 PolarHBondContact CD2-N 2.75Å; P498-S502 PolarHBondContact O-OG 3.31Å; V499-S502 WeakPolarHBondContact O-CB 3.46Å; V499-S502 PolarHBondContact O-N 3.08Å; V499-S502 PolarHBondContact O-OG 3.28Å; V499-S502 VanDerWaalsContact O-OG 3.05Å; S502-T565 WeakPolarHBondContact O-CA 3.33Å; S502-E566 PolarHBondContact O-N 3.11Å
503I93.9Very high89.3Confident0 Ų055 Ų550%027%0.268CS..EExtended strand (participates in β ladder)trans-111.3123.6-178.6-48.5176.3000109.1K345 S346 L348 I482 V483 T563 I564 T565K345-I503 PolarHBondContact N-O 2.79Å; S346-I503 PolarHBondContact N-O 2.83Å; S346-I503 PolarHBondContact O-N 2.85Å; L348-I503 HydrophobicContact CD2-CD1 4.18Å; I482-I503 HydrophobicContact CB-CD1 3.95Å; I482-I503 HydrophobicContact CD1-CD1 4.01Å; I482-I503 HydrophobicContact CG1-CD1 4.5Å; I482-I503 HydrophobicContact CG2-CD1 4.17Å; V483-I503 HydrophobicContact CG2-CB 4.25Å; V483-I503 HydrophobicContact CG2-CG2 3.52Å; I503-T563 HydrophobicContact CG2-CG2 3.42Å; I503-T563 VanDerWaalsContact CG2-CG2 3.42Å; I503-I564 CarbonylContact C-O 3.52Å; I503-I564 WeakPolarHBondContact CA-O 3.47Å; I503-T565 HydrophobicContact CG1-CG2 4.25Å
504Y93.9Very high91.5Very high12 Ų1253.4 Ų53.45%0.04726%0.257CS..EExtended strand (participates in β ladder)trans-112.8148.5-179.4-64.8-100.5000110.6K343 F344 F523 T563 I564 E566 I571 V578K343-Y504 CarbonylContact O-C 3.56Å; K343-Y504 VanDerWaalsContact O-CA 3.3Å; K343-Y504 WeakPolarHBondContact O-CA 3.16Å; F344-Y504 HydrophobicContact CB-CD1 4.19Å; F344-Y504 HydrophobicContact CB-CE1 3.9Å; F344-Y504 HydrophobicContact CD2-CE1 4.42Å; Y504-F523 HydrophobicContact CD1-CE1 4.48Å; Y504-F523 HydrophobicContact CD1-CZ 4.47Å; Y504-F523 AromaticContact CD2-CE1 3.56Å; Y504-F523 HydrophobicContact CD2-CE1 3.56Å; Y504-F523 HydrophobicContact CD2-CZ 4.16Å; Y504-F523 AromaticContact CE2-CE1 4Å; Y504-F523 HydrophobicContact CE2-CE1 4Å; Y504-F523 AromaticContact CG-CE1 3.84Å; Y504-F523 HydrophobicContact CG-CE1 3.84Å; Y504-F523 AromaticContact CG-CZ 3.96Å; Y504-F523 HydrophobicContact CG-CZ 3.96Å; Y504-T563 CarbonylContact O-C 3.55Å; Y504-T563 VanDerWaalsContact O-CA 3.27Å; Y504-T563 WeakPolarHBondContact O-CA 3.41Å; Y504-T563 WeakPolarHBondContact O-CG2 3.48Å; Y504-I564 PolarHBondContact N-O 3.35Å; Y504-I564 PolarHBondContact O-N 2.91Å; Y504-E566 HydrophobicContact CE2-CB 4.4Å; Y504-I571 HydrophobicContact CE1-CD1 4.35Å; Y504-I571 HydrophobicContact CE2-CD1 3.83Å; Y504-I571 WeakPolarHBondContact OH-CD1 3.2Å; Y504-V578 HydrophobicContact CD1-CG1 4.16Å; Y504-V578 HydrophobicContact CE1-CG1 4.29Å; Y504-V578 HydrophobicContact CE1-CG2 4.2Å
505H94.7Very high93.7Very high8 Ų843.8 Ų43.84%0.03721%0.212CC..EExtended strand (participates in β ladder)trans-133.7136.3-178178.3-107.6000111.5K343 K345 M485 V507 H561 I562K343-H505 PolarHBondContact N-O 2.9Å; K343-H505 PolarHBondContact O-N 2.81Å; K345-H505 HydrophobicContact CD-CB 4.42Å; K345-H505 HydrophobicContact CG-CB 3.47Å; K345-H505 VanDerWaalsContact CG-CB 3.47Å; M485-H505 PolarHBondContact SD-NE2 3.24Å; H505-V507 VanDerWaalsContact CE1-CG2 3.45Å; H505-V507 WeakPolarHBondContact CE1-CG2 3.41Å; H505-H561 AromaticContact CE1-ND1 3.41Å; H505-H561 PolarHBondContact CE1-ND1 2.66Å; H505-H561 AromaticContact NE2-CG 3.84Å; H505-H561 AromaticContact NE2-ND1 3.16Å; H505-H561 PolarHBondContact NE2-ND1 2.81Å; H505-H561 VanDerWaalsContact NE2-ND1 3.16Å; H505-I562 WeakPolarHBondContact CA-O 3.42Å; H505-I562 PolarHBondContact CD2-O 3.49Å; H505-I562 VanDerWaalsContact CD2-O 3.32Å
506G95.3Very high95.2Very high2 Ų240 Ų402%0.02120%0.196CC..EExtended strand (participates in β ladder)trans-129.5160.6175.600000111.3I562G506-I562 PolarHBondContact N-O 2.77Å; G506-I562 PolarHBondContact O-N 2.93Å
507V96.5Very high96Very high47 Ų4732.1 Ų32.129%0.28516%0.162SC..EExtended strand (participates in β ladder)trans-136.3134.1176.1-176.30000108.5H505 R559 N560H505-V507 VanDerWaalsContact CE1-CG2 3.45Å; H505-V507 WeakPolarHBondContact CE1-CG2 3.41Å; V507-R559 HydrophobicContact CG1-CG 3.52Å; V507-R559 VanDerWaalsContact CG1-NH1 3.29Å; V507-N560 WeakPolarHBondContact CA-O 3.13Å; V507-N560 VanDerWaalsContact CG1-O 3.31Å; V507-N560 WeakPolarHBondContact CG1-O 3.3Å
508F97.8Very high96.5Very high14 Ų1430.4 Ų30.46%0.06116%0.155CC..EExtended strand (participates in β ladder)trans-137.2160.1177.664.3-75.6000110.4V340 V510 I530 L555 N560 I562 F582V340-F508 HydrophobicContact CG1-CB 4.41Å; V340-F508 HydrophobicContact CG2-CB 3.61Å; V340-F508 HydrophobicContact CG2-CD1 4.24Å; V340-F508 HydrophobicContact CG2-CG 4.05Å; F508-V510 HydrophobicContact CD2-CG2 3.71Å; F508-V510 HydrophobicContact CE2-CG2 3.42Å; F508-V510 VanDerWaalsContact CE2-CG2 3.42Å; F508-I530 HydrophobicContact CZ-CG2 4.43Å; F508-L555 HydrophobicContact CE2-CD2 4.16Å; F508-L555 HydrophobicContact CZ-CD2 3.81Å; F508-N560 HydrophobicContact CD1-CB 3.96Å; F508-N560 HydrophobicContact CD2-CB 4.18Å; F508-N560 HydrophobicContact CE1-CB 3.49Å; F508-N560 VanDerWaalsContact CE1-CB 3.49Å; F508-N560 HydrophobicContact CE2-CB 3.76Å; F508-N560 HydrophobicContact CG-CB 4.28Å; F508-N560 HydrophobicContact CZ-CB 3.38Å; F508-N560 PolarHBondContact N-O 3.48Å; F508-N560 PolarHBondContact O-N 3.47Å; F508-I562 HydrophobicContact CD1-CG2 4.33Å; F508-I562 HydrophobicContact CE1-CB 4.29Å; F508-I562 HydrophobicContact CE1-CG2 4.38Å; F508-F582 HydrophobicContact CD1-CE2 4.04Å; F508-F582 HydrophobicContact CD1-CZ 4.32Å; F508-F582 HydrophobicContact CD2-CE2 4.01Å; F508-F582 HydrophobicContact CD2-CZ 4.44Å; F508-F582 AromaticContact CE1-CE2 3.95Å; F508-F582 HydrophobicContact CE1-CE2 3.95Å; F508-F582 AromaticContact CE1-CZ 3.75Å; F508-F582 HydrophobicContact CE1-CZ 3.75Å; F508-F582 AromaticContact CE2-CE2 3.9Å; F508-F582 HydrophobicContact CE2-CE2 3.9Å; F508-F582 AromaticContact CE2-CZ 3.87Å; F508-F582 HydrophobicContact CE2-CZ 3.87Å; F508-F582 HydrophobicContact CG-CE2 4.09Å; F508-F582 HydrophobicContact CZ-CE1 4.37Å; F508-F582 AromaticContact CZ-CE2 3.87Å; F508-F582 HydrophobicContact CZ-CE2 3.87Å; F508-F582 AromaticContact CZ-CZ 3.49Å; F508-F582 HydrophobicContact CZ-CZ 3.49Å; F508-F582 VanDerWaalsContact CZ-CZ 3.49Å
509I98.2Very high96.7Very high102 Ų10231.4 Ų31.452%0.52316%0.159SC..EExtended strand (participates in β ladder)trans-108133.9-179.7-55.4-55.7000108.4E511 G558 R559I509-E511 HydrophobicContact CG2-CG 4.47Å; I509-G558 CarbonylContact C-O 3.54Å; I509-G558 WeakPolarHBondContact CA-O 3.33Å; I509-R559 HydrophobicContact CD1-CB 4.06Å; I509-R559 HydrophobicContact CD1-CG 4.34Å
510V98.4Very high96.9Very high1 Ų128.9 Ų28.91%0.00614%0.143CC..EExtended strand (participates in β ladder)trans-114.7116.8177.2172.50000108.2Y337 F508 E512 L513 G558 N560Y337-V510 HydrophobicContact CD1-CG2 4.11Å; Y337-V510 HydrophobicContact CE1-CB 4.38Å; Y337-V510 HydrophobicContact CE1-CG1 3.78Å; Y337-V510 HydrophobicContact CE1-CG2 4.02Å; F508-V510 HydrophobicContact CD2-CG2 3.71Å; F508-V510 HydrophobicContact CE2-CG2 3.42Å; F508-V510 VanDerWaalsContact CE2-CG2 3.42Å; V510-E512 WeakPolarHBondContact CG1-O 3.17Å; V510-L513 HydrophobicContact CG1-CD2 3.98Å; V510-G558 PolarHBondContact N-O 2.99Å; V510-G558 PolarHBondContact O-N 3.05Å; V510-N560 WeakPolarHBondContact CB-ND2 3.37Å; V510-N560 WeakPolarHBondContact CG2-ND2 3.41Å
511E97.6Very high96.9Very high179 Ų17930 Ų3084%0.83615%0.148SC*.SBendtrans-94.3-26.8179.3-61.9-177.317000112.1I509 L557I509-E511 HydrophobicContact CG2-CG 4.47Å; E511-L557 WeakPolarHBondContact O-CD2 3.45Å
512E97.9Very high97Very high118 Ų11830 Ų3055%0.55115%0.148SC*.SBendtrans-135.2138.2176.6-176.4-174.9162.700109.4I335 Y337 V510I335-E512 HydrophobicContact CD1-CB 3.86Å; I335-E512 HydrophobicContact CD1-CG 3.73Å; Y337-E512 WeakPolarHBondContact CE1-O 3.34Å; Y337-E512 PolarHBondContact OH-O 3.22Å; V510-E512 WeakPolarHBondContact CG1-O 3.17Å
513L98Very high97.1Very high67 Ų6729.8 Ų29.835%0.35115%0.147SC..  trans-88.6114.8178.6-69.9172000111.7V510 K552 L555 L557V510-L513 HydrophobicContact CG1-CD2 3.98Å; L513-K552 HydrophobicContact CB-CB 4.5Å; L513-L555 HydrophobicContact CD2-CB 3.77Å; L513-L557 HydrophobicContact CD1-CD2 4.48Å; L513-L557 HydrophobicContact CD1-CG 4.18Å; L513-L557 HydrophobicContact CG-CD2 3.93Å; L513-L557 HydrophobicContact CG-CG 4.12Å
514G98.1Very high97.2Very high1 Ų130 Ų301%0.0115%0.149CC..  trans-138.6161.9167.400000111.7T333 Y337 K552T333-G514 WeakPolarHBondContact O-CA 3.47Å; Y337-G514 PolarHBondContact OH-N 3.4Å; Y337-G514 PolarHBondContact OH-O 3.25Å; G514-K552 VanDerWaalsContact C-CB 3.45Å; G514-K552 WeakPolarHBondContact O-CB 3.26Å
515D98.6Very high97.3Very high0 Ų030 Ų300%015%0.149CC..BIsolated β-bridgetrans-63.2159.5169.3-64.4-25.2000109.5Y23 T332 T333 K334 I335 Y549 V550 P551 K552Y23-D515 VanDerWaalsContact OH-CG 3.29Å; Y23-D515 PolarHBondContact OH-OD1 3.05Å; Y23-D515 PolarHBondContact OH-OD2 2.94Å; T332-D515 VanDerWaalsContact CB-OD2 3.27Å; T332-D515 WeakPolarHBondContact CB-OD2 3.49Å; T332-D515 PolarHBondContact OG1-OD2 3.41Å; T333-D515 PolarHBondContact O-N 3.18Å; K334-D515 CarbonylContact C-O 3.56Å; K334-D515 WeakPolarHBondContact CA-O 3.5Å; K334-D515 HydrophobicContact CG-CB 4.09Å; I335-D515 PolarHBondContact N-O 3.19Å; D515-Y549 HydrophobicContact CB-CE2 3.85Å; D515-Y549 PolarHBondContact OD2-OH 3.42Å; D515-V550 WeakPolarHBondContact CA-O 3.35Å; D515-P551 WeakPolarHBondContact OD1-CA 3.17Å; D515-K552 PolarHBondContact OD1-N 2.83Å
516T98.7Very high97.4Very high0 Ų029.8 Ų29.80%015%0.148CC..EExtended strand (participates in β ladder)trans-156.1173.8-178.2-165.70000110.8I335 Y337 V550 L555 F582 H583I335-T516 VanDerWaalsContact O-CB 3.28Å; I335-T516 WeakPolarHBondContact O-CB 3.46Å; I335-T516 PolarHBondContact O-OG1 3.24Å; Y337-T516 HydrophobicContact CD2-CG2 3.94Å; Y337-T516 HydrophobicContact CE2-CG2 3.76Å; T516-V550 HydrophobicContact CG2-CB 3.74Å; T516-V550 HydrophobicContact CG2-CG1 4.24Å; T516-V550 HydrophobicContact CG2-CG2 4.29Å; T516-V550 PolarHBondContact N-O 2.85Å; T516-V550 PolarHBondContact O-N 3.32Å; T516-L555 HydrophobicContact CG2-CD1 4.31Å; T516-F582 HydrophobicContact CG2-CD1 3.46Å; T516-F582 VanDerWaalsContact CG2-CD1 3.46Å; T516-F582 HydrophobicContact CG2-CE1 3.76Å; T516-H583 PolarHBondContact OG1-O 3.12Å
517F98.8Very high97.5Very high8 Ų829.7 Ų29.74%0.03515%0.147CC..EExtended strand (participates in β ladder)trans-131130.4176.5-59.5-93.1000110.6A303 K334 R547 L548 Y549 F582 H583 Q585 M586A303-F517 HydrophobicContact CB-CE1 4.49Å; A303-F517 HydrophobicContact CB-CZ 3.83Å; K334-F517 HydrophobicContact CG-CE2 4.15Å; F517-R547 HydrophobicContact CB-CB 4.1Å; F517-L548 CarbonylContact C-O 3.47Å; F517-L548 VanDerWaalsContact CA-O 3.23Å; F517-L548 WeakPolarHBondContact CA-O 3.31Å; F517-Y549 HydrophobicContact CD1-CD2 4.34Å; F517-Y549 AromaticContact CE1-CD2 3.78Å; F517-Y549 HydrophobicContact CE1-CD2 3.78Å; F517-Y549 HydrophobicContact CE1-CG 4.25Å; F517-Y549 HydrophobicContact CZ-CD2 4.02Å; F517-F582 CarbonylContact O-C 3.52Å; F517-F582 WeakPolarHBondContact O-CA 3.4Å; F517-H583 PolarHBondContact N-O 3.43Å; F517-H583 PolarHBondContact O-N 2.9Å; F517-Q585 VanDerWaalsContact CD2-C 3.4Å; F517-M586 HydrophobicContact CD1-CB 4.1Å; F517-M586 HydrophobicContact CD1-CE 3.75Å; F517-M586 HydrophobicContact CD1-SD 4.08Å; F517-M586 HydrophobicContact CE1-CB 3.81Å; F517-M586 HydrophobicContact CE1-CE 3.73Å; F517-M586 HydrophobicContact CE1-SD 4.39Å; F517-M586 HydrophobicContact CZ-CB 4.28Å
518I98.7Very high97.6Very high0 Ų027.4 Ų27.40%013%0.133CC..EExtended strand (participates in β ladder)trans-92.5126.1178.2-56.7168.6000109.7I528 I530 R547 L548 V550 I562 I580 F582I518-I528 HydrophobicContact CD1-CD1 4.45Å; I518-I528 HydrophobicContact CD1-CG2 3.71Å; I518-I528 HydrophobicContact CG2-CD1 3.88Å; I518-I530 HydrophobicContact CD1-CD1 3.5Å; I518-I530 VanDerWaalsContact CD1-CD1 3.5Å; I518-I530 HydrophobicContact CD1-CG1 4.19Å; I518-I530 HydrophobicContact CG1-CD1 4.26Å; I518-R547 CarbonylContact O-C 3.57Å; I518-R547 WeakPolarHBondContact O-CA 3.24Å; I518-L548 PolarHBondContact N-O 2.71Å; I518-L548 PolarHBondContact O-N 2.89Å; I518-V550 HydrophobicContact CD1-CG2 3.56Å; I518-V550 HydrophobicContact CG1-CG2 3.66Å; I518-I562 HydrophobicContact CD1-CD1 3.97Å; I518-I562 HydrophobicContact CG2-CD1 4.47Å; I518-I580 HydrophobicContact CG2-CB 4.28Å; I518-I580 HydrophobicContact CG2-CD1 4.18Å; I518-F582 HydrophobicContact CD1-CE1 4.18Å; I518-F582 HydrophobicContact CG1-CD1 3.89Å; I518-F582 HydrophobicContact CG1-CE1 3.5Å; I518-F582 VanDerWaalsContact CG1-CE1 3.5Å; I518-F582 HydrophobicContact CG1-CZ 4.26Å
519Q98Very high97.6Very high38 Ų3826.9 Ų26.918%0.17813%0.131CC..EExtended strand (participates in β ladder)trans-99.2116.1161.1-168.8168.6-5400109.1D521 R547 I580 T581Q519-D521 WeakPolarHBondContact CG-OD1 3.35Å; Q519-D521 PolarHBondContact NE2-OD1 3.18Å; Q519-D521 PolarHBondContact O-N 3.17Å; Q519-R547 HydrophobicContact CB-CG 3.91Å; Q519-R547 HydrophobicContact CG-CG 4.32Å; Q519-I580 WeakPolarHBondContact O-CA 3.25Å; Q519-I580 WeakPolarHBondContact O-CB 3.45Å; Q519-T581 PolarHBondContact N-O 2.96Å; Q519-T581 PolarHBondContact O-N 2.86Å
520P97.2Very high97.5Very high0 Ų022 Ų220%011%0.106CC..  trans-8364.5179.834.5-34.9000111.2S522 F523 I528 F538 Q540 I580P520-S522 VanDerWaalsContact C-N 3.33Å; P520-S522 PolarHBondContact O-N 3.28Å; P520-S522 VanDerWaalsContact O-N 3.11Å; P520-F523 HydrophobicContact CB-CB 4.18Å; P520-F523 HydrophobicContact CB-CD2 4.15Å; P520-F523 PolarHBondContact O-N 2.77Å; P520-I528 HydrophobicContact CB-CD1 4.03Å; P520-I528 HydrophobicContact CG-CD1 4.41Å; P520-F538 HydrophobicContact CB-CD2 4.18Å; P520-F538 HydrophobicContact CB-CE1 4.32Å; P520-F538 HydrophobicContact CB-CE2 3.99Å; P520-F538 HydrophobicContact CB-CG 4.43Å; P520-F538 HydrophobicContact CB-CZ 4.06Å; P520-F538 HydrophobicContact CG-CB 4.27Å; P520-F538 HydrophobicContact CG-CD1 4.26Å; P520-F538 HydrophobicContact CG-CD2 3.55Å; P520-F538 HydrophobicContact CG-CE2 3.86Å; P520-F538 HydrophobicContact CG-CG 3.76Å; P520-F538 HydrophobicContact CG-CZ 4.33Å; P520-Q540 HydrophobicContact CG-CG 3.98Å; P520-I580 HydrophobicContact CB-CG2 4.28Å
521D95.7Very high97.4Very high29 Ų2923.4 Ų23.416%0.15511%0.114CC..THydrogen-bonded Turntrans-46.4-47.5-164.6-63.4-68.2000115.5Q519 H579 I580 T581Q519-D521 WeakPolarHBondContact CG-OD1 3.35Å; Q519-D521 PolarHBondContact NE2-OD1 3.18Å; Q519-D521 PolarHBondContact O-N 3.17Å; D521-H579 IonicContact OD2-CD2 3.25Å; D521-H579 IonicContact OD2-NE2 3.52Å; D521-I580 VanDerWaalsContact OD2-C 3.24Å; D521-I580 WeakPolarHBondContact OD2-CA 3.32Å; D521-T581 WeakPolarHBondContact OD2-CB 3.39Å; D521-T581 PolarHBondContact OD2-N 2.83Å; D521-T581 PolarHBondContact OD2-OG1 3.47Å
522S96.3Very high97.1Very high0 Ų025.2 Ų25.20%011%0.113CC..THydrogen-bonded Turntrans-82.2-17.8-175.7-58.40000113.1P520 I571 K572 N573 H579P520-S522 VanDerWaalsContact C-N 3.33Å; P520-S522 PolarHBondContact O-N 3.28Å; P520-S522 VanDerWaalsContact O-N 3.11Å; S522-I571 WeakPolarHBondContact O-CA 3.33Å; S522-I571 WeakPolarHBondContact O-CG2 3.16Å; S522-K572 PolarHBondContact O-N 2.8Å; S522-N573 PolarHBondContact OG-ND2 3.5Å; S522-H579 WeakPolarHBondContact CB-O 3.24Å; S522-H579 PolarHBondContact N-O 2.78Å; S522-H579 PolarHBondContact OG-N 2.79Å; S522-H579 PolarHBondContact OG-ND1 2.79Å; S522-H579 PolarHBondContact OG-O 2.92Å
523F96.6Very high97Very high0 Ų023.6 Ų23.60%011%0.105CC..  trans-96.3158.1-170-58.5-85.6000111.9M342 Y504 P520 F538 Q540 I564 E566 I571 V578 I580M342-F523 HydrophobicContact CB-CZ 4.21Å; M342-F523 HydrophobicContact CG-CE2 4.12Å; M342-F523 HydrophobicContact CG-CZ 4.24Å; Y504-F523 HydrophobicContact CD1-CE1 4.48Å; Y504-F523 HydrophobicContact CD1-CZ 4.47Å; Y504-F523 AromaticContact CD2-CE1 3.56Å; Y504-F523 HydrophobicContact CD2-CE1 3.56Å; Y504-F523 HydrophobicContact CD2-CZ 4.16Å; Y504-F523 AromaticContact CE2-CE1 4Å; Y504-F523 HydrophobicContact CE2-CE1 4Å; Y504-F523 AromaticContact CG-CE1 3.84Å; Y504-F523 HydrophobicContact CG-CE1 3.84Å; Y504-F523 AromaticContact CG-CZ 3.96Å; Y504-F523 HydrophobicContact CG-CZ 3.96Å; P520-F523 HydrophobicContact CB-CB 4.18Å; P520-F523 HydrophobicContact CB-CD2 4.15Å; P520-F523 PolarHBondContact O-N 2.77Å; F523-F538 HydrophobicContact CB-CE2 3.56Å; F523-F538 HydrophobicContact CB-CZ 3.55Å; F523-F538 HydrophobicContact CG-CZ 4.23Å; F523-Q540 WeakPolarHBondContact O-CG 3.16Å; F523-I564 HydrophobicContact CD1-CG2 3.85Å; F523-I564 HydrophobicContact CD2-CD1 4.01Å; F523-I564 HydrophobicContact CD2-CG2 4.26Å; F523-I564 HydrophobicContact CE1-CB 4.34Å; F523-I564 HydrophobicContact CE1-CG2 3.86Å; F523-I564 HydrophobicContact CE2-CD1 3.71Å; F523-I564 HydrophobicContact CE2-CG2 4.29Å; F523-I564 HydrophobicContact CG-CG2 4.04Å; F523-I564 HydrophobicContact CZ-CB 4.19Å; F523-I564 HydrophobicContact CZ-CD1 4.22Å; F523-I564 HydrophobicContact CZ-CG2 4.08Å; F523-E566 WeakPolarHBondContact CA-OE2 3.17Å; F523-E566 VanDerWaalsContact CB-OE2 3.31Å; F523-E566 WeakPolarHBondContact CB-OE2 3.47Å; F523-E566 HydrophobicContact CD1-CB 4.04Å; F523-E566 HydrophobicContact CE1-CB 4.5Å; F523-I571 HydrophobicContact CE1-CD1 4.44Å; F523-V578 HydrophobicContact CE1-CG1 3.9Å; F523-V578 HydrophobicContact CE2-CG1 3.76Å; F523-V578 HydrophobicContact CZ-CG1 3.34Å; F523-I580 HydrophobicContact CD2-CG2 3.86Å; F523-I580 HydrophobicContact CE2-CG2 3.64Å
524V95.6Very high96.9Very high4 Ų422.1 Ų22.12%0.02410%0.096CC..SBendtrans-105.2-61.1-177.3178.20000110.5Q540 Q541 E566 Q568 P570V524-Q540 PolarHBondContact O-N 2.8Å; V524-Q541 HydrophobicContact CG1-CG 3.85Å; V524-E566 PolarHBondContact N-OE2 3.44Å; V524-Q568 HydrophobicContact CG1-CB 4.3Å; V524-Q568 HydrophobicContact CG1-CG 4.23Å; V524-P570 WeakPolarHBondContact CG2-O 3.43Å
525R96Very high96.9Very high13 Ų1322 Ų225%0.04910%0.096CC..EExtended strand (participates in β ladder)trans-143.4136.7-179.6-170-177.4100.5-140.411109.7H400 E439 F538 D539 E566 L567 Q568H400-R525 PolarHBondContact CE1-NH2 3.35Å; H400-R525 PolarHBondContact NE2-NH2 2.92Å; E439-R525 IonicContact OE2-CZ 3.6Å; E439-R525 IonicContact OE2-NH2 3.62Å; E439-R525 PolarHBondContact OE2-NH2 2.86Å; R525-F538 CarbonylContact C-O 3.4Å; R525-F538 VanDerWaalsContact CA-O 3.28Å; R525-F538 WeakPolarHBondContact CA-O 3.35Å; R525-F538 VanDerWaalsContact CG-O 3.29Å; R525-F538 WeakPolarHBondContact CG-O 3.47Å; R525-D539 WeakPolarHBondContact CD-OD2 3.25Å; R525-D539 HydrophobicContact CG-CB 3.95Å; R525-E566 PolarHBondContact N-OE1 2.65Å; R525-E566 VanDerWaalsContact O-OE1 3.04Å; R525-L567 PolarHBondContact O-N 2.97Å; R525-Q568 HydrophobicContact CB-CB 3.96Å
526G97Very high96.9Very high2 Ų222 Ų222%0.02110%0.096CC..EExtended strand (participates in β ladder)trans177.1-162.9-176.500000115.2R537 F538 T565G526-R537 CarbonylContact O-C 3.52Å; G526-R537 VanDerWaalsContact O-CA 3.29Å; G526-R537 WeakPolarHBondContact O-CA 3.43Å; G526-F538 VanDerWaalsContact C-CD1 3.47Å; G526-F538 VanDerWaalsContact CA-CE1 3.46Å; G526-F538 PolarHBondContact N-O 2.9Å; G526-F538 VanDerWaalsContact O-CD1 3.3Å; G526-F538 WeakPolarHBondContact O-CD1 3.22Å; G526-F538 PolarHBondContact O-N 3.33Å; G526-T565 WeakPolarHBondContact CA-O 3.35Å
527I97.8Very high96.8Very high0 Ų022.6 Ų22.60%010%0.098CC..EExtended strand (participates in β ladder)trans-128.8148.2175.751165.7000110.8F280 F373 P479 F480 G536 R537 I564 T565F280-I527 HydrophobicContact CE1-CG2 4.07Å; F280-I527 HydrophobicContact CZ-CD1 4.22Å; F373-I527 HydrophobicContact CE2-CD1 3.62Å; F373-I527 HydrophobicContact CZ-CD1 4.07Å; P479-I527 HydrophobicContact CB-CD1 3.92Å; P479-I527 HydrophobicContact CG-CD1 3.46Å; P479-I527 VanDerWaalsContact CG-CD1 3.46Å; F480-I527 HydrophobicContact CE1-CD1 3.96Å; F480-I527 HydrophobicContact CE1-CG1 4.09Å; F480-I527 HydrophobicContact CE2-CD1 4.14Å; F480-I527 HydrophobicContact CZ-CB 4.03Å; F480-I527 HydrophobicContact CZ-CD1 3.56Å; F480-I527 HydrophobicContact CZ-CG1 3.87Å; I527-G536 WeakPolarHBondContact CA-O 3.35Å; I527-R537 HydrophobicContact CG2-CB 4.43Å; I527-R537 HydrophobicContact CG2-CG 3.67Å; I527-I564 WeakPolarHBondContact O-CA 3.13Å; I527-T565 PolarHBondContact N-O 3.49Å; I527-T565 VanDerWaalsContact N-O 3.11Å; I527-T565 PolarHBondContact O-N 2.85Å
528I98Very high96.7Very high0 Ų022.4 Ų22.40%010%0.097CC..EExtended strand (participates in β ladder)trans-125.7136.4-177.7-51.3-176.1000110.4I518 P520 H534 V535 G536 F538 L548 I562 T563 I564I518-I528 HydrophobicContact CD1-CD1 4.45Å; I518-I528 HydrophobicContact CD1-CG2 3.71Å; I518-I528 HydrophobicContact CG2-CD1 3.88Å; P520-I528 HydrophobicContact CB-CD1 4.03Å; P520-I528 HydrophobicContact CG-CD1 4.41Å; I528-H534 PolarHBondContact O-CD2 3.48Å; I528-V535 HydrophobicContact CB-CB 4.47Å; I528-V535 WeakPolarHBondContact O-CB 3.29Å; I528-V535 PolarHBondContact O-N 2.79Å; I528-G536 PolarHBondContact N-O 3.34Å; I528-F538 HydrophobicContact CD1-CD1 3.76Å; I528-F538 HydrophobicContact CD1-CE1 3.93Å; I528-F538 HydrophobicContact CG1-CD1 3.6Å; I528-F538 HydrophobicContact CG1-CE1 3.56Å; I528-L548 HydrophobicContact CD1-CD1 4.08Å; I528-L548 HydrophobicContact CD1-CD2 4.36Å; I528-I562 HydrophobicContact CG2-CD1 3.92Å; I528-I562 HydrophobicContact CG2-CG1 3.97Å; I528-T563 WeakPolarHBondContact CA-O 3.48Å; I528-I564 HydrophobicContact CB-CG1 4.4Å; I528-I564 HydrophobicContact CD1-CD1 4.14Å; I528-I564 HydrophobicContact CD1-CG1 4.49Å; I528-I564 HydrophobicContact CG1-CD1 4.17Å; I528-I564 HydrophobicContact CG1-CG1 3.99Å; I528-I564 HydrophobicContact CG1-CG2 4.48Å; I528-I564 HydrophobicContact CG2-CD1 4.5Å; I528-I564 HydrophobicContact CG2-CG1 4.07Å
529S97.7Very high96.6Very high2 Ų222.6 Ų22.61%0.01410%0.098CC..EExtended strand (participates in β ladder)trans-123.5148.9163.167.70000112.3F480 H533 I562 T563F480-S529 VanDerWaalsContact CD1-OG 3.23Å; F480-S529 WeakPolarHBondContact CD1-OG 3.04Å; F480-S529 VanDerWaalsContact CG-OG 3.23Å; F480-S529 WeakPolarHBondContact CG-OG 3.46Å; S529-H533 CarbonylContact C-O 3.39Å; S529-H533 WeakPolarHBondContact CA-O 3.44Å; S529-H533 WeakPolarHBondContact CB-O 3.17Å; S529-I562 WeakPolarHBondContact O-CA 3.09Å; S529-T563 PolarHBondContact N-O 2.9Å; S529-T563 PolarHBondContact O-N 3.14Å
530I97.3Very high96.5Very high0 Ų022.1 Ų22.10%010%0.096CC..EExtended strand (participates in β ladder)trans-122.4127.3168.4-68.5174.3000108.8F508 I518 R532 H533 V535 V550 L555 H561 I562 F582F508-I530 HydrophobicContact CZ-CG2 4.43Å; I518-I530 HydrophobicContact CD1-CD1 3.5Å; I518-I530 VanDerWaalsContact CD1-CD1 3.5Å; I518-I530 HydrophobicContact CD1-CG1 4.19Å; I518-I530 HydrophobicContact CG1-CD1 4.26Å; I530-R532 PolarHBondContact O-N 2.88Å; I530-H533 PolarHBondContact N-O 2.83Å; I530-H533 WeakPolarHBondContact O-CA 3.41Å; I530-H533 WeakPolarHBondContact O-CB 3.4Å; I530-H533 PolarHBondContact O-N 3.24Å; I530-V535 HydrophobicContact CB-CG2 4.49Å; I530-V535 HydrophobicContact CD1-CG2 4.48Å; I530-V535 HydrophobicContact CG1-CG2 4.33Å; I530-V550 HydrophobicContact CD1-CB 4.39Å; I530-V550 HydrophobicContact CD1-CG1 3.74Å; I530-V550 HydrophobicContact CD1-CG2 3.8Å; I530-L555 HydrophobicContact CD1-CD2 4.43Å; I530-L555 HydrophobicContact CG2-CD2 3.73Å; I530-H561 CarbonylContact C-O 3.59Å; I530-H561 VanDerWaalsContact CA-O 3.31Å; I530-H561 WeakPolarHBondContact CA-O 3.05Å; I530-I562 HydrophobicContact CG1-CB 4.26Å; I530-I562 HydrophobicContact CG1-CD1 4.31Å; I530-I562 HydrophobicContact CG1-CG1 4.14Å; I530-F582 HydrophobicContact CD1-CE1 3.86Å; I530-F582 HydrophobicContact CD1-CZ 3.97Å
531N95.7Very high96.3Very high30 Ų3027.2 Ų27.216%0.1612%0.12CC..THydrogen-bonded Turntrans50.232-179-62.5-38.7000113.9H533 F554 N560 H561N531-H533 VanDerWaalsContact C-N 3.25Å; N531-H533 PolarHBondContact O-N 2.82Å; N531-F554 PolarHBondContact ND2-O 2.55Å; N531-N560 PolarHBondContact ND2-OD1 3.47Å; N531-H561 PolarHBondContact N-O 2.87Å; N531-H561 PolarHBondContact OD1-N 2.96Å
532R91.9Very high96.2Very high218 Ų21828 Ų2882%0.82312%0.122SC*.THydrogen-bonded Turntrans72.52.3-173.5-50.9179.9-69.8-164.30.6115.8I530 H534I530-R532 PolarHBondContact O-N 2.88Å; R532-H534 PolarHBondContact O-N 2.88Å
533H95.5Very high96.1Very high84 Ų8428 Ų2839%0.38912%0.122SC..EExtended strand (participates in β ladder)trans-77.1120.3163.3-63.8-88.4000109S529 I530 N531 V535 F554S529-H533 CarbonylContact C-O 3.39Å; S529-H533 WeakPolarHBondContact CA-O 3.44Å; S529-H533 WeakPolarHBondContact CB-O 3.17Å; I530-H533 PolarHBondContact N-O 2.83Å; I530-H533 WeakPolarHBondContact O-CA 3.41Å; I530-H533 WeakPolarHBondContact O-CB 3.4Å; I530-H533 PolarHBondContact O-N 3.24Å; N531-H533 VanDerWaalsContact C-N 3.25Å; N531-H533 PolarHBondContact O-N 2.82Å; H533-V535 PolarHBondContact O-N 3.44Å; H533-F554 HydrophobicContact CB-CB 4.08Å; H533-F554 HydrophobicContact CB-CD1 3.86Å; H533-F554 HydrophobicContact CB-CD2 3.37Å; H533-F554 HydrophobicContact CB-CE1 4.11Å; H533-F554 HydrophobicContact CB-CE2 3.64Å; H533-F554 HydrophobicContact CB-CG 3.5Å; H533-F554 HydrophobicContact CB-CZ 4.01Å; H533-F554 AromaticContact CG-CD1 3.58Å; H533-F554 AromaticContact CG-CE1 3.96Å; H533-F554 AromaticContact CG-CG 3.65Å; H533-F554 AromaticContact ND1-CD1 3.56Å; H533-F554 AromaticContact ND1-CE1 3.6Å
534H95.9Very high96.1Very high35 Ų3528 Ų2816%0.16212%0.123CC..EExtended strand (participates in β ladder)trans-76.5108.8177.8-170.2-175.6000109.3G279 F280 F480 I528 R532G279-H534 VanDerWaalsContact CA-CE1 3.45Å; G279-H534 WeakPolarHBondContact CA-CE1 3.36Å; G279-H534 WeakPolarHBondContact CA-ND1 3.2Å; G279-H534 PolarHBondContact N-O 2.75Å; F280-H534 AromaticContact CD1-CE1 3.49Å; F280-H534 VanDerWaalsContact CD1-CE1 3.49Å; F280-H534 WeakPolarHBondContact CD1-CE1 3.33Å; F280-H534 AromaticContact CD2-CE1 3.78Å; F280-H534 AromaticContact CD2-ND1 3.86Å; F280-H534 AromaticContact CE1-CE1 3.34Å; F280-H534 WeakPolarHBondContact CE1-CE1 3.47Å; F280-H534 AromaticContact CE2-CE1 3.55Å; F280-H534 AromaticContact CE2-ND1 3.77Å; F280-H534 AromaticContact CG-CE1 3.76Å; F280-H534 AromaticContact CZ-CE1 3.34Å; F280-H534 WeakPolarHBondContact CZ-CE1 3.46Å; F480-H534 HydrophobicContact CE2-CB 4.13Å; F480-H534 AromaticContact CE2-CD2 3.56Å; F480-H534 AromaticContact CE2-CG 3.62Å; F480-H534 AromaticContact CE2-NE2 3.96Å; F480-H534 AromaticContact CZ-CD2 3.72Å; F480-H534 AromaticContact CZ-NE2 3.94Å; I528-H534 PolarHBondContact O-CD2 3.48Å; R532-H534 PolarHBondContact O-N 2.88Å
535V98.1Very high96.2Very high0 Ų028 Ų280%012%0.122CC..EExtended strand (participates in β ladder)trans-71.6-50.5-177.3-179.20000110.1G279 I528 I530 H533 L548 Y549 V550 F554G279-V535 PolarHBondContact N-O 2.82Å; I528-V535 HydrophobicContact CB-CB 4.47Å; I528-V535 WeakPolarHBondContact O-CB 3.29Å; I528-V535 PolarHBondContact O-N 2.79Å; I530-V535 HydrophobicContact CB-CG2 4.49Å; I530-V535 HydrophobicContact CD1-CG2 4.48Å; I530-V535 HydrophobicContact CG1-CG2 4.33Å; H533-V535 PolarHBondContact O-N 3.44Å; V535-L548 HydrophobicContact CG1-CB 3.81Å; V535-L548 HydrophobicContact CG1-CD2 4.01Å; V535-Y549 WeakPolarHBondContact CG1-O 3.21Å; V535-V550 HydrophobicContact CG1-CG2 4.11Å; V535-V550 HydrophobicContact CG2-CG2 4.24Å; V535-F554 HydrophobicContact CG2-CD2 4.42Å
536G97.5Very high96.2Very high0 Ų028.6 Ų28.60%013%0.126CC..EExtended strand (participates in β ladder)trans151.1-165.3174.300000113.2I527 I528I527-G536 WeakPolarHBondContact CA-O 3.35Å; I528-G536 PolarHBondContact N-O 3.34Å
537R97.3Very high96.3Very high12 Ų1229.5 Ų29.55%0.04513%0.129CC..EExtended strand (participates in β ladder)trans-89.6152.7178.9-65.6-178.4-173.585.9-19.6111.8W239 G279 F280 N282 T292 N440 G526 I527W239-R537 HydrophobicContact CZ2-CB 4.16Å; G279-R537 PolarHBondContact O-NH1 3.45Å; F280-R537 VanDerWaalsContact CD1-NH2 3.29Å; N282-R537 PolarHBondContact OD1-NH1 3.08Å; T292-R537 PolarHBondContact OG1-N 3.01Å; T292-R537 PolarHBondContact OG1-O 2.81Å; N440-R537 PolarHBondContact O-NH2 2.82Å; G526-R537 CarbonylContact O-C 3.52Å; G526-R537 VanDerWaalsContact O-CA 3.29Å; G526-R537 WeakPolarHBondContact O-CA 3.43Å; I527-R537 HydrophobicContact CG2-CB 4.43Å; I527-R537 HydrophobicContact CG2-CG 3.67Å
538F97.6Very high96.4Very high3 Ų329.6 Ų29.61%0.01313%0.129CC..EExtended strand (participates in β ladder)trans-138149.9169.767.9-90.2000111.1P520 F523 R525 G526 I528 Q540 L548 I564P520-F538 HydrophobicContact CB-CD2 4.18Å; P520-F538 HydrophobicContact CB-CE1 4.32Å; P520-F538 HydrophobicContact CB-CE2 3.99Å; P520-F538 HydrophobicContact CB-CG 4.43Å; P520-F538 HydrophobicContact CB-CZ 4.06Å; P520-F538 HydrophobicContact CG-CB 4.27Å; P520-F538 HydrophobicContact CG-CD1 4.26Å; P520-F538 HydrophobicContact CG-CD2 3.55Å; P520-F538 HydrophobicContact CG-CE2 3.86Å; P520-F538 HydrophobicContact CG-CG 3.76Å; P520-F538 HydrophobicContact CG-CZ 4.33Å; F523-F538 HydrophobicContact CB-CE2 3.56Å; F523-F538 HydrophobicContact CB-CZ 3.55Å; F523-F538 HydrophobicContact CG-CZ 4.23Å; R525-F538 CarbonylContact C-O 3.4Å; R525-F538 VanDerWaalsContact CA-O 3.28Å; R525-F538 WeakPolarHBondContact CA-O 3.35Å; R525-F538 VanDerWaalsContact CG-O 3.29Å; R525-F538 WeakPolarHBondContact CG-O 3.47Å; G526-F538 VanDerWaalsContact C-CD1 3.47Å; G526-F538 VanDerWaalsContact CA-CE1 3.46Å; G526-F538 PolarHBondContact N-O 2.9Å; G526-F538 VanDerWaalsContact O-CD1 3.3Å; G526-F538 WeakPolarHBondContact O-CD1 3.22Å; G526-F538 PolarHBondContact O-N 3.33Å; I528-F538 HydrophobicContact CD1-CD1 3.76Å; I528-F538 HydrophobicContact CD1-CE1 3.93Å; I528-F538 HydrophobicContact CG1-CD1 3.6Å; I528-F538 HydrophobicContact CG1-CE1 3.56Å; F538-Q540 HydrophobicContact CD2-CG 4.13Å; F538-L548 HydrophobicContact CB-CD1 3.63Å; F538-L548 HydrophobicContact CB-CD2 4.44Å; F538-L548 HydrophobicContact CG-CD1 4.43Å; F538-I564 HydrophobicContact CE1-CG2 3.93Å; F538-I564 HydrophobicContact CZ-CG2 3.97Å
539D96.3Very high96.4Very high4 Ų429.7 Ų29.72%0.02113%0.13CC..EExtended strand (participates in β ladder)trans-142.798.5168.7-167.3-40.2000108.7W239 R417 R525 Q541 Q542 G543W239-D539 HydrophobicContact CD2-CB 4.28Å; W239-D539 HydrophobicContact CE3-CB 3.66Å; W239-D539 HydrophobicContact CZ3-CB 3.84Å; R417-D539 IonicContact NH2-OD2 2.81Å; R525-D539 WeakPolarHBondContact CD-OD2 3.25Å; R525-D539 HydrophobicContact CG-CB 3.95Å; D539-Q541 PolarHBondContact O-N 2.86Å; D539-Q541 PolarHBondContact OD1-N 3.27Å; D539-Q541 VanDerWaalsContact OD1-N 3.08Å; D539-Q542 HydrophobicContact CB-CB 4.14Å; D539-Q542 PolarHBondContact OD1-N 3.3Å; D539-Q542 PolarHBondContact OD2-NE2 2.92Å; D539-G543 PolarHBondContact O-N 3.24Å
540Q95.2Very high96.4Very high28 Ų2829.6 Ų29.613%0.13113%0.129CC..THydrogen-bonded Turntrans-69.9-16.8-176.9-63.4-63.4-66.400112.8P520 F523 V524 F538 L546P520-Q540 HydrophobicContact CG-CG 3.98Å; F523-Q540 WeakPolarHBondContact O-CG 3.16Å; V524-Q540 PolarHBondContact O-N 2.8Å; F538-Q540 HydrophobicContact CD2-CG 4.13Å; Q540-L546 PolarHBondContact NE2-O 3.38Å; Q540-L546 PolarHBondContact OE1-O 3.34Å
541Q92.8Very high96.5Very high108 Ų10829.6 Ų29.651%0.50513%0.129SC..THydrogen-bonded Turntrans-87.5-44.4177.5-77.5-179.1-1.400111V524 D539 Q568 K589V524-Q541 HydrophobicContact CG1-CG 3.85Å; D539-Q541 PolarHBondContact O-N 2.86Å; D539-Q541 PolarHBondContact OD1-N 3.27Å; D539-Q541 VanDerWaalsContact OD1-N 3.08Å; Q541-Q568 VanDerWaalsContact OE1-NE2 3.13Å; Q541-K589 PolarHBondContact O-NZ 2.94Å
542Q93.1Very high96.6Very high44 Ų4432 Ų3221%0.20614%0.138CC..THydrogen-bonded Turntrans-75.5-51-179.4-67.4-169.362.900111.6R417 D539 K589R417-Q542 VanDerWaalsContact NH2-NE2 3.14Å; D539-Q542 HydrophobicContact CB-CB 4.14Å; D539-Q542 PolarHBondContact OD1-N 3.3Å; D539-Q542 PolarHBondContact OD2-NE2 2.92Å; Q542-K589 PolarHBondContact O-NZ 2.84Å
543G94.7Very high96.8Very high0 Ų023.4 Ų23.40%011%0.11CC..  trans66.2-162.5-166.700000111.8W239 G240 D539W239-G543 WeakPolarHBondContact CA-O 3.37Å; W239-G543 VanDerWaalsContact CE3-O 3.28Å; G240-G543 PolarHBondContact N-O 2.98Å; D539-G543 PolarHBondContact O-N 3.24Å
544P97Very high97Very high2 Ų220.2 Ų20.21%0.01310%0.095CC..SBendcis-77.9-20.6629.8-34.9000113.3D237 V238 G241 H243 I291 L546 W588 K589D237-P544 HydrophobicContact CB-CG 3.86Å; V238-P544 WeakPolarHBondContact O-CD 3.31Å; G241-P544 WeakPolarHBondContact O-CD 3.15Å; H243-P544 HydrophobicContact CB-CB 3.85Å; H243-P544 HydrophobicContact CB-CG 4.32Å; I291-P544 HydrophobicContact CD1-CG 4.42Å; P544-L546 PolarHBondContact O-N 3.22Å; P544-W588 HydrophobicContact CB-CE3 4.27Å; P544-W588 HydrophobicContact CG-CE3 4.42Å; P544-W588 HydrophobicContact CG-CZ3 4.5Å; P544-W588 CarbonylContact O-C 3.55Å; P544-W588 VanDerWaalsContact O-CA 3.29Å; P544-W588 WeakPolarHBondContact O-CA 3.38Å; P544-K589 PolarHBondContact O-N 3.46Å
545Q97.2Very high97.1Very high2 Ų219.1 Ų19.11%0.0099%0.09CC..BIsolated β-bridgetrans-73.6121.4178.8177.2178.428.800111.8I291 R547 W588I291-Q545 HydrophobicContact CD1-CB 3.61Å; Q545-R547 WeakPolarHBondContact CG-O 3.44Å; Q545-R547 PolarHBondContact NE2-O 3.22Å; Q545-W588 HydrophobicContact CB-CE3 4.1Å; Q545-W588 HydrophobicContact CB-CZ3 3.78Å; Q545-W588 HydrophobicContact CG-CZ3 4.46Å
546L97.6Very high97.1Very high26 Ų2624.3 Ų24.314%0.13611%0.113CC..  trans-105.4-19176.6-60.2-178.2000112.9Q540 P544 L587 K589Q540-L546 PolarHBondContact NE2-O 3.38Å; Q540-L546 PolarHBondContact OE1-O 3.34Å; P544-L546 PolarHBondContact O-N 3.22Å; L546-L587 HydrophobicContact CB-CB 4.45Å; L546-L587 HydrophobicContact CB-CD2 4.24Å; L546-L587 HydrophobicContact CB-CG 4.24Å; L546-L587 HydrophobicContact CD1-CD2 4.1Å; L546-L587 HydrophobicContact CD1-CG 4.19Å; L546-L587 PolarHBondContact N-O 3.16Å; L546-K589 HydrophobicContact CD1-CB 3.96Å; L546-K589 HydrophobicContact CD2-CB 4.22Å; L546-K589 HydrophobicContact CG-CB 4.06Å
547R98.3Very high97.1Very high22 Ų2229.5 Ų29.58%0.08314%0.14CC..SBendtrans-124.9150.4175.4-68.6177.2-175.3159.82.1112.4F517 I518 Q519 Q545 H583 Q585 M586 L587F517-R547 HydrophobicContact CB-CB 4.1Å; I518-R547 CarbonylContact O-C 3.57Å; I518-R547 WeakPolarHBondContact O-CA 3.24Å; Q519-R547 HydrophobicContact CB-CG 3.91Å; Q519-R547 HydrophobicContact CG-CG 4.32Å; Q545-R547 WeakPolarHBondContact CG-O 3.44Å; Q545-R547 PolarHBondContact NE2-O 3.22Å; R547-H583 VanDerWaalsContact CZ-CD2 3.46Å; R547-H583 PolarHBondContact NE-CD2 3.49Å; R547-H583 VanDerWaalsContact NE-CD2 3.29Å; R547-H583 PolarHBondContact NH2-CE1 3.41Å; R547-H583 VanDerWaalsContact NH2-CE1 3.33Å; R547-H583 PolarHBondContact NH2-ND1 3.16Å; R547-H583 PolarHBondContact NH2-NE2 3.16Å; R547-Q585 VanDerWaalsContact CD-O 3.31Å; R547-Q585 WeakPolarHBondContact CD-O 3.41Å; R547-Q585 PolarHBondContact NH1-O 3.1Å; R547-M586 HydrophobicContact CB-SD 3.86Å; R547-M586 WeakPolarHBondContact O-CE 3.45Å; R547-L587 HydrophobicContact CB-CB 4.5Å; R547-L587 HydrophobicContact CG-CB 3.87Å; R547-L587 PolarHBondContact N-O 2.91Å
548L98.7Very high97.2Very high1 Ų130.3 Ų30.31%0.00515%0.152CC..EExtended strand (participates in β ladder)trans-108.8126.8-179.9-66.483.3000109.7T292 F517 I518 I528 V535 F538T292-L548 HydrophobicContact CG2-CD2 4.33Å; F517-L548 CarbonylContact C-O 3.47Å; F517-L548 VanDerWaalsContact CA-O 3.23Å; F517-L548 WeakPolarHBondContact CA-O 3.31Å; I518-L548 PolarHBondContact N-O 2.71Å; I518-L548 PolarHBondContact O-N 2.89Å; I528-L548 HydrophobicContact CD1-CD1 4.08Å; I528-L548 HydrophobicContact CD1-CD2 4.36Å; V535-L548 HydrophobicContact CG1-CB 3.81Å; V535-L548 HydrophobicContact CG1-CD2 4.01Å; F538-L548 HydrophobicContact CB-CD1 3.63Å; F538-L548 HydrophobicContact CB-CD2 4.44Å; F538-L548 HydrophobicContact CG-CD1 4.43Å
549Y98.7Very high97.2Very high3 Ų336.3 Ų36.31%0.01218%0.175CC..EExtended strand (participates in β ladder)trans-65.9135.4174171.1-115.2000111.1Y23 T276 F278 E302 A303 D515 F517 V535 P551Y23-Y549 WeakPolarHBondContact CE2-OH 3.49Å; T276-Y549 WeakPolarHBondContact OG1-CD1 3.5Å; F278-Y549 HydrophobicContact CZ-CD1 4.17Å; F278-Y549 HydrophobicContact CZ-CE1 4.24Å; E302-Y549 HydrophobicContact CG-CD1 4.06Å; E302-Y549 HydrophobicContact CG-CG 4.17Å; A303-Y549 HydrophobicContact CB-CD2 3.75Å; A303-Y549 HydrophobicContact CB-CE2 3.47Å; A303-Y549 VanDerWaalsContact CB-CE2 3.47Å; D515-Y549 HydrophobicContact CB-CE2 3.85Å; D515-Y549 PolarHBondContact OD2-OH 3.42Å; F517-Y549 HydrophobicContact CD1-CD2 4.34Å; F517-Y549 AromaticContact CE1-CD2 3.78Å; F517-Y549 HydrophobicContact CE1-CD2 3.78Å; F517-Y549 HydrophobicContact CE1-CG 4.25Å; F517-Y549 HydrophobicContact CZ-CD2 4.02Å; V535-Y549 WeakPolarHBondContact CG1-O 3.21Å; Y549-P551 HydrophobicContact CE1-CB 4.06Å; Y549-P551 HydrophobicContact CE1-CG 4.42Å
550V98.7Very high97.3Very high0 Ų036.1 Ų36.10%017%0.174CC..EExtended strand (participates in β ladder)trans-126.7113.8174.5-177.60000108.2D515 T516 I518 I530 V535 F554 L555D515-V550 WeakPolarHBondContact CA-O 3.35Å; T516-V550 HydrophobicContact CG2-CB 3.74Å; T516-V550 HydrophobicContact CG2-CG1 4.24Å; T516-V550 HydrophobicContact CG2-CG2 4.29Å; T516-V550 PolarHBondContact N-O 2.85Å; T516-V550 PolarHBondContact O-N 3.32Å; I518-V550 HydrophobicContact CD1-CG2 3.56Å; I518-V550 HydrophobicContact CG1-CG2 3.66Å; I530-V550 HydrophobicContact CD1-CB 4.39Å; I530-V550 HydrophobicContact CD1-CG1 3.74Å; I530-V550 HydrophobicContact CD1-CG2 3.8Å; V535-V550 HydrophobicContact CG1-CG2 4.11Å; V535-V550 HydrophobicContact CG2-CG2 4.24Å; V550-F554 HydrophobicContact CG1-CB 4.15Å; V550-L555 HydrophobicContact CG1-CD2 4.39Å; V550-L555 HydrophobicContact CG1-CG 4.41Å
551P98.4Very high97.3Very high0 Ų036.3 Ų36.30%017%0.174CC..  trans-68.9145.7173.230.6-34.7000109.7P20 Y23 F278 D515 Y549 T553 F554P20-P551 HydrophobicContact CG-CB 4Å; P20-P551 HydrophobicContact CG-CG 3.85Å; Y23-P551 HydrophobicContact CD2-CB 4.35Å; Y23-P551 HydrophobicContact CE2-CB 3.72Å; F278-P551 HydrophobicContact CE1-CG 4.35Å; F278-P551 HydrophobicContact CZ-CG 3.95Å; D515-P551 WeakPolarHBondContact OD1-CA 3.17Å; Y549-P551 HydrophobicContact CE1-CB 4.06Å; Y549-P551 HydrophobicContact CE1-CG 4.42Å; P551-T553 PolarHBondContact O-N 2.79Å; P551-F554 HydrophobicContact CG-CD1 3.76Å; P551-F554 HydrophobicContact CG-CD2 3.98Å; P551-F554 HydrophobicContact CG-CE1 3.85Å; P551-F554 HydrophobicContact CG-CE2 4.08Å; P551-F554 HydrophobicContact CG-CG 3.82Å; P551-F554 HydrophobicContact CG-CZ 4.02Å; P551-F554 PolarHBondContact O-N 2.91Å
552K98Very high97.5Very high81 Ų8131.1 Ų31.135%0.35215%0.15SC..G310 helixtrans-57.8-22.1177.184.5-167173179.70113Y23 L513 G514 D515 F554 L555Y23-K552 WeakPolarHBondContact OH-CD 3.3Å; Y23-K552 VanDerWaalsContact OH-CE 3.29Å; Y23-K552 WeakPolarHBondContact OH-CE 3.19Å; Y23-K552 WeakPolarHBondContact OH-CG 3.49Å; L513-K552 HydrophobicContact CB-CB 4.5Å; G514-K552 VanDerWaalsContact C-CB 3.45Å; G514-K552 WeakPolarHBondContact O-CB 3.26Å; D515-K552 PolarHBondContact OD1-N 2.83Å; K552-F554 PolarHBondContact O-N 2.71Å; K552-L555 WeakPolarHBondContact O-CA 2.74Å; K552-L555 WeakPolarHBondContact O-CB 3.21Å; K552-L555 PolarHBondContact O-N 2.88Å
553T97Very high97.7Very high37 Ų3729.7 Ų29.723%0.22715%0.145CC..G310 helixtrans-65.3-20.4176.958.10000112.5E22 P551 L555E22-T553 HydrophobicContact CB-CG2 3.93Å; E22-T553 HydrophobicContact CG-CG2 4.09Å; P551-T553 PolarHBondContact O-N 2.79Å; T553-L555 VanDerWaalsContact C-N 3.3Å
554F98Very high97.8Very high16 Ų1629.7 Ų29.77%0.0715%0.145CC..G310 helixtrans-84.6-8.1172.4-68.37000112.4F278 N531 H533 V535 V550 P551 K552F278-F554 AromaticContact CD1-CE2 3.69Å; F278-F554 HydrophobicContact CD1-CE2 3.69Å; F278-F554 AromaticContact CD1-CZ 3.93Å; F278-F554 HydrophobicContact CD1-CZ 3.93Å; F278-F554 HydrophobicContact CD2-CZ 4.39Å; F278-F554 AromaticContact CE1-CE2 3.72Å; F278-F554 HydrophobicContact CE1-CE2 3.72Å; F278-F554 AromaticContact CE1-CZ 4Å; F278-F554 HydrophobicContact CE1-CZ 4Å; F278-F554 HydrophobicContact CE2-CZ 4.45Å; F278-F554 HydrophobicContact CG-CE2 4.34Å; F278-F554 HydrophobicContact CG-CZ 4.14Å; F278-F554 HydrophobicContact CZ-CE2 4.38Å; F278-F554 HydrophobicContact CZ-CZ 4.26Å; N531-F554 PolarHBondContact ND2-O 2.55Å; H533-F554 HydrophobicContact CB-CB 4.08Å; H533-F554 HydrophobicContact CB-CD1 3.86Å; H533-F554 HydrophobicContact CB-CD2 3.37Å; H533-F554 HydrophobicContact CB-CE1 4.11Å; H533-F554 HydrophobicContact CB-CE2 3.64Å; H533-F554 HydrophobicContact CB-CG 3.5Å; H533-F554 HydrophobicContact CB-CZ 4.01Å; H533-F554 AromaticContact CG-CD1 3.58Å; H533-F554 AromaticContact CG-CE1 3.96Å; H533-F554 AromaticContact CG-CG 3.65Å; H533-F554 AromaticContact ND1-CD1 3.56Å; H533-F554 AromaticContact ND1-CE1 3.6Å; V535-F554 HydrophobicContact CG2-CD2 4.42Å; V550-F554 HydrophobicContact CG1-CB 4.15Å; P551-F554 HydrophobicContact CG-CD1 3.76Å; P551-F554 HydrophobicContact CG-CD2 3.98Å; P551-F554 HydrophobicContact CG-CE1 3.85Å; P551-F554 HydrophobicContact CG-CE2 4.08Å; P551-F554 HydrophobicContact CG-CG 3.82Å; P551-F554 HydrophobicContact CG-CZ 4.02Å; P551-F554 PolarHBondContact O-N 2.91Å; K552-F554 PolarHBondContact O-N 2.71Å
555L98.4Very high97.8Very high13 Ų1329.6 Ų29.67%0.06814%0.144CC..  trans-104.5161-179.2-55.9176000110.7Y337 F508 L513 T516 I530 V550 K552 T553Y337-L555 HydrophobicContact CD2-CD1 4.48Å; Y337-L555 HydrophobicContact CE2-CD1 3.5Å; Y337-L555 VanDerWaalsContact CE2-CD1 3.5Å; F508-L555 HydrophobicContact CE2-CD2 4.16Å; F508-L555 HydrophobicContact CZ-CD2 3.81Å; L513-L555 HydrophobicContact CD2-CB 3.77Å; T516-L555 HydrophobicContact CG2-CD1 4.31Å; I530-L555 HydrophobicContact CD1-CD2 4.43Å; I530-L555 HydrophobicContact CG2-CD2 3.73Å; V550-L555 HydrophobicContact CG1-CD2 4.39Å; V550-L555 HydrophobicContact CG1-CG 4.41Å; K552-L555 WeakPolarHBondContact O-CA 2.74Å; K552-L555 WeakPolarHBondContact O-CB 3.21Å; K552-L555 PolarHBondContact O-N 2.88Å; T553-L555 VanDerWaalsContact C-N 3.3Å
556K98Very high97.7Very high108 Ų10829.5 Ų29.547%0.4714%0.144SC..  trans-137.7156.2171.361.9-175.7-178.7-176.80110.2R559 N560K556-R559 WeakPolarHBondContact CE-O 3.29Å; K556-N560 WeakPolarHBondContact CG-OD1 3.3Å; K556-N560 PolarHBondContact N-OD1 3.35Å; K556-N560 PolarHBondContact O-ND2 2.77Å; K556-N560 PolarHBondContact O-OD1 3.46Å
557L98.3Very high97.6Very high110 Ų11028.3 Ų28.358%0.57614%0.137SC*.SBendtrans-61.6143.3171.8-67.5173.6000110.6E511 L513E511-L557 WeakPolarHBondContact O-CD2 3.45Å; L513-L557 HydrophobicContact CD1-CD2 4.48Å; L513-L557 HydrophobicContact CD1-CG 4.18Å; L513-L557 HydrophobicContact CG-CD2 3.93Å; L513-L557 HydrophobicContact CG-CG 4.12Å
558G98.1Very high97.3Very high29 Ų2930 Ų3030%0.29915%0.146SC..EExtended strand (participates in β ladder)trans79.1-132.1-176.200000112.6I509 V510 N560I509-G558 CarbonylContact C-O 3.54Å; I509-G558 WeakPolarHBondContact CA-O 3.33Å; V510-G558 PolarHBondContact N-O 2.99Å; V510-G558 PolarHBondContact O-N 3.05Å; G558-N560 PolarHBondContact O-N 2.85Å; G558-N560 PolarHBondContact O-ND2 2.98Å
559R97.8Very high96.7Very high128 Ų12830.3 Ų30.348%0.48315%0.15SC..EExtended strand (participates in β ladder)trans-80.4117.5-165.5-172.7-179.6175.888.4-4.1112.7V507 I509 K556 H561V507-R559 HydrophobicContact CG1-CG 3.52Å; V507-R559 VanDerWaalsContact CG1-NH1 3.29Å; I509-R559 HydrophobicContact CD1-CB 4.06Å; I509-R559 HydrophobicContact CD1-CG 4.34Å; K556-R559 WeakPolarHBondContact CE-O 3.29Å; R559-H561 PolarHBondContact NE-CE1 2.9Å
560N98.3Very high96Very high0 Ų035.5 Ų35.50%018%0.184CC..EExtended strand (participates in β ladder)trans-112155.8176.1-68.3-92.3000111.2V507 F508 V510 N531 K556 G558V507-N560 WeakPolarHBondContact CA-O 3.13Å; V507-N560 VanDerWaalsContact CG1-O 3.31Å; V507-N560 WeakPolarHBondContact CG1-O 3.3Å; F508-N560 HydrophobicContact CD1-CB 3.96Å; F508-N560 HydrophobicContact CD2-CB 4.18Å; F508-N560 HydrophobicContact CE1-CB 3.49Å; F508-N560 VanDerWaalsContact CE1-CB 3.49Å; F508-N560 HydrophobicContact CE2-CB 3.76Å; F508-N560 HydrophobicContact CG-CB 4.28Å; F508-N560 HydrophobicContact CZ-CB 3.38Å; F508-N560 PolarHBondContact N-O 3.48Å; F508-N560 PolarHBondContact O-N 3.47Å; V510-N560 WeakPolarHBondContact CB-ND2 3.37Å; V510-N560 WeakPolarHBondContact CG2-ND2 3.41Å; N531-N560 PolarHBondContact ND2-OD1 3.47Å; K556-N560 WeakPolarHBondContact CG-OD1 3.3Å; K556-N560 PolarHBondContact N-OD1 3.35Å; K556-N560 PolarHBondContact O-ND2 2.77Å; K556-N560 PolarHBondContact O-OD1 3.46Å; G558-N560 PolarHBondContact O-N 2.85Å; G558-N560 PolarHBondContact O-ND2 2.98Å
561H96.8Very high95.3Very high32 Ų3236.6 Ų36.615%0.14819%0.19CC..EExtended strand (participates in β ladder)trans-124.3132.9-178-67.5-81.8000110.6M485 H505 I530 N531 R559M485-H561 HydrophobicContact CE-CB 3.88Å; M485-H561 WeakPolarHBondContact CE-CE1 3.43Å; M485-H561 WeakPolarHBondContact CE-ND1 3.24Å; H505-H561 AromaticContact CE1-ND1 3.41Å; H505-H561 PolarHBondContact CE1-ND1 2.66Å; H505-H561 AromaticContact NE2-CG 3.84Å; H505-H561 AromaticContact NE2-ND1 3.16Å; H505-H561 PolarHBondContact NE2-ND1 2.81Å; H505-H561 VanDerWaalsContact NE2-ND1 3.16Å; I530-H561 CarbonylContact C-O 3.59Å; I530-H561 VanDerWaalsContact CA-O 3.31Å; I530-H561 WeakPolarHBondContact CA-O 3.05Å; N531-H561 PolarHBondContact N-O 2.87Å; N531-H561 PolarHBondContact OD1-N 2.96Å; R559-H561 PolarHBondContact NE-CE1 2.9Å
562I97.2Very high94.4Very high0 Ų043.3 Ų43.30%022%0.219CC..EExtended strand (participates in β ladder)trans-119.8136173.9-177.7167.5000109.3V340 M342 H505 G506 F508 I518 I528 S529 I530 I564 I580 F582V340-I562 HydrophobicContact CG1-CG2 4.12Å; M342-I562 HydrophobicContact CE-CG1 4.43Å; M342-I562 HydrophobicContact CE-CG2 4.03Å; M342-I562 HydrophobicContact SD-CG2 3.74Å; H505-I562 WeakPolarHBondContact CA-O 3.42Å; H505-I562 PolarHBondContact CD2-O 3.49Å; H505-I562 VanDerWaalsContact CD2-O 3.32Å; G506-I562 PolarHBondContact N-O 2.77Å; G506-I562 PolarHBondContact O-N 2.93Å; F508-I562 HydrophobicContact CD1-CG2 4.33Å; F508-I562 HydrophobicContact CE1-CB 4.29Å; F508-I562 HydrophobicContact CE1-CG2 4.38Å; I518-I562 HydrophobicContact CD1-CD1 3.97Å; I518-I562 HydrophobicContact CG2-CD1 4.47Å; I528-I562 HydrophobicContact CG2-CD1 3.92Å; I528-I562 HydrophobicContact CG2-CG1 3.97Å; S529-I562 WeakPolarHBondContact O-CA 3.09Å; I530-I562 HydrophobicContact CG1-CB 4.26Å; I530-I562 HydrophobicContact CG1-CD1 4.31Å; I530-I562 HydrophobicContact CG1-CG1 4.14Å; I562-I564 HydrophobicContact CD1-CD1 4.35Å; I562-I564 HydrophobicContact CG1-CG1 4.29Å; I562-I580 HydrophobicContact CD1-CD1 3.73Å; I562-I580 HydrophobicContact CD1-CG1 3.94Å; I562-F582 HydrophobicContact CD1-CZ 4.35Å
563T96.7Very high93.3Very high14 Ų1442.5 Ų42.59%0.08622%0.218CC..EExtended strand (participates in β ladder)trans-128.8133.7176.6-53.50000109.2F480 V483 I503 Y504 I528 S529F480-T563 HydrophobicContact CD1-CG2 3.76Å; V483-T563 HydrophobicContact CG2-CG2 4.36Å; I503-T563 HydrophobicContact CG2-CG2 3.42Å; I503-T563 VanDerWaalsContact CG2-CG2 3.42Å; Y504-T563 CarbonylContact O-C 3.55Å; Y504-T563 VanDerWaalsContact O-CA 3.27Å; Y504-T563 WeakPolarHBondContact O-CA 3.41Å; Y504-T563 WeakPolarHBondContact O-CG2 3.48Å; I528-T563 WeakPolarHBondContact CA-O 3.48Å; S529-T563 PolarHBondContact N-O 2.9Å; S529-T563 PolarHBondContact O-N 3.14Å
564I96.5Very high91.8Very high0 Ų044.9 Ų44.90%023%0.229CC..EExtended strand (participates in β ladder)trans-127.8132.9-179.5-59.7-174.8000109.1M342 I503 Y504 F523 I527 I528 F538 I562 I580M342-I564 HydrophobicContact CE-CB 4.28Å; M342-I564 HydrophobicContact CE-CD1 3.96Å; M342-I564 HydrophobicContact CE-CG1 3.84Å; I503-I564 CarbonylContact C-O 3.52Å; I503-I564 WeakPolarHBondContact CA-O 3.47Å; Y504-I564 PolarHBondContact N-O 3.35Å; Y504-I564 PolarHBondContact O-N 2.91Å; F523-I564 HydrophobicContact CD1-CG2 3.85Å; F523-I564 HydrophobicContact CD2-CD1 4.01Å; F523-I564 HydrophobicContact CD2-CG2 4.26Å; F523-I564 HydrophobicContact CE1-CB 4.34Å; F523-I564 HydrophobicContact CE1-CG2 3.86Å; F523-I564 HydrophobicContact CE2-CD1 3.71Å; F523-I564 HydrophobicContact CE2-CG2 4.29Å; F523-I564 HydrophobicContact CG-CG2 4.04Å; F523-I564 HydrophobicContact CZ-CB 4.19Å; F523-I564 HydrophobicContact CZ-CD1 4.22Å; F523-I564 HydrophobicContact CZ-CG2 4.08Å; I527-I564 WeakPolarHBondContact O-CA 3.13Å; I528-I564 HydrophobicContact CB-CG1 4.4Å; I528-I564 HydrophobicContact CD1-CD1 4.14Å; I528-I564 HydrophobicContact CD1-CG1 4.49Å; I528-I564 HydrophobicContact CG1-CD1 4.17Å; I528-I564 HydrophobicContact CG1-CG1 3.99Å; I528-I564 HydrophobicContact CG1-CG2 4.48Å; I528-I564 HydrophobicContact CG2-CD1 4.5Å; I528-I564 HydrophobicContact CG2-CG1 4.07Å; F538-I564 HydrophobicContact CE1-CG2 3.93Å; F538-I564 HydrophobicContact CZ-CG2 3.97Å; I562-I564 HydrophobicContact CD1-CD1 4.35Å; I562-I564 HydrophobicContact CG1-CG1 4.29Å; I564-I580 HydrophobicContact CD1-CG2 3.37Å
565T96.3Very high90.2Very high0 Ų047.6 Ų47.60%026%0.255CS..EExtended strand (participates in β ladder)trans-106.7116.1168.5-55.10000108.8L348 S502 I503 G526 I527 L567L348-T565 HydrophobicContact CD1-CG2 3.88Å; L348-T565 HydrophobicContact CD2-CG2 4.06Å; L348-T565 HydrophobicContact CG-CG2 3.82Å; S502-T565 WeakPolarHBondContact O-CA 3.33Å; I503-T565 HydrophobicContact CG1-CG2 4.25Å; G526-T565 WeakPolarHBondContact CA-O 3.35Å; I527-T565 PolarHBondContact N-O 3.49Å; I527-T565 VanDerWaalsContact N-O 3.11Å; I527-T565 PolarHBondContact O-N 2.85Å; T565-L567 HydrophobicContact CG2-CD2 4.05Å
566E96.2Very high88.6Confident0 Ų055.1 Ų55.10%029%0.289CS..EExtended strand (participates in β ladder)trans-81.1137.8173.6175.355.6-122.300109.7V499 G501 S502 Y504 F523 V524 R525 Q568 G569 I571V499-E566 HydrophobicContact CG1-CG 3.78Å; G501-E566 WeakPolarHBondContact CA-O 3.29Å; G501-E566 PolarHBondContact N-O 3.25Å; S502-E566 PolarHBondContact O-N 3.11Å; Y504-E566 HydrophobicContact CE2-CB 4.4Å; F523-E566 WeakPolarHBondContact CA-OE2 3.17Å; F523-E566 VanDerWaalsContact CB-OE2 3.31Å; F523-E566 WeakPolarHBondContact CB-OE2 3.47Å; F523-E566 HydrophobicContact CD1-CB 4.04Å; F523-E566 HydrophobicContact CE1-CB 4.5Å; V524-E566 PolarHBondContact N-OE2 3.44Å; R525-E566 PolarHBondContact N-OE1 2.65Å; R525-E566 VanDerWaalsContact O-OE1 3.04Å; E566-Q568 WeakPolarHBondContact OE1-CA 3.32Å; E566-Q568 PolarHBondContact OE1-N 3.15Å; E566-G569 PolarHBondContact OE1-N 2.82Å; E566-I571 HydrophobicContact CG-CD1 4.39Å; E566-I571 HydrophobicContact CG-CG1 4.25Å
567L96.1Very high87.9Confident1 Ų155.5 Ų55.51%0.00529%0.293CS..SBendtrans-123.1-1.7-173.1-64174.5000113.8L348 F373 H400 R525 T565L348-L567 HydrophobicContact CD1-CD2 4.07Å; F373-L567 HydrophobicContact CE1-CD1 3.83Å; F373-L567 HydrophobicContact CE1-CD2 3.9Å; F373-L567 HydrophobicContact CZ-CD1 3.84Å; F373-L567 HydrophobicContact CZ-CD2 4.16Å; H400-L567 PolarHBondContact CE1-O 2.97Å; H400-L567 VanDerWaalsContact CE1-O 3.28Å; R525-L567 PolarHBondContact O-N 2.97Å; T565-L567 HydrophobicContact CG2-CD2 4.05Å
568Q92.1Very high87.7Confident56 Ų5650.3 Ų50.326%0.26227%0.266SS..SBendtrans-140.3-55.1-173.9-174.3166.2-27.800114.6P500 V524 R525 Q541 E566P500-Q568 VanDerWaalsContact CG-O 3.24Å; P500-Q568 WeakPolarHBondContact CG-O 3.27Å; V524-Q568 HydrophobicContact CG1-CB 4.3Å; V524-Q568 HydrophobicContact CG1-CG 4.23Å; R525-Q568 HydrophobicContact CB-CB 3.96Å; Q541-Q568 VanDerWaalsContact OE1-NE2 3.13Å; E566-Q568 WeakPolarHBondContact OE1-CA 3.32Å; E566-Q568 PolarHBondContact OE1-N 3.15Å
569G85Confident87.6Confident9 Ų951 Ų519%0.09326%0.261CS..  trans59.8-172.5-172.700000114.9E566E566-G569 PolarHBondContact OE1-N 2.82Å
570P84.6Confident87.6Confident111 Ų11145 Ų4572%0.72124%0.238SC*.  cis-64.5150.8-1130.6-35.4000111.2V524V524-P570 WeakPolarHBondContact CG2-O 3.43Å
571I83Confident87.6Confident24 Ų2446.2 Ų46.212%0.12325%0.246CC..  trans-70.5137.7173.2-68.2171.5000107.9V499 Y504 S522 F523 E566 N573 V578V499-I571 HydrophobicContact CG1-CD1 3.78Å; V499-I571 HydrophobicContact CG1-CG1 3.84Å; Y504-I571 HydrophobicContact CE1-CD1 4.35Å; Y504-I571 HydrophobicContact CE2-CD1 3.83Å; Y504-I571 WeakPolarHBondContact OH-CD1 3.2Å; S522-I571 WeakPolarHBondContact O-CA 3.33Å; S522-I571 WeakPolarHBondContact O-CG2 3.16Å; F523-I571 HydrophobicContact CE1-CD1 4.44Å; E566-I571 HydrophobicContact CG-CD1 4.39Å; E566-I571 HydrophobicContact CG-CG1 4.25Å; I571-N573 PolarHBondContact O-N 2.98Å; I571-V578 HydrophobicContact CG2-CG1 4.22Å; I571-V578 HydrophobicContact CG2-CG2 3.99Å
572K80.1Confident87.7Confident141 Ų14144.7 Ų44.761%0.61324%0.239SC*.SBendtrans-67.7-21.7-171-67.8179-174.9165.60114.1S522S522-K572 PolarHBondContact O-N 2.8Å
573N74.1Confident87.8Confident63 Ų6346.6 Ų46.634%0.33725%0.248SC..SBendtrans-112163.7-179-66.9-30.5000111.2S522 I571 H577 H579S522-N573 PolarHBondContact OG-ND2 3.5Å; I571-N573 PolarHBondContact O-N 2.98Å; N573-H577 HydrophobicContact CB-CB 4.3Å; N573-H577 PolarHBondContact ND2-O 3.04Å; N573-H579 PolarHBondContact ND2-CE1 3.04Å; N573-H579 PolarHBondContact ND2-ND1 2.83Å
574D67.2Low87.8Confident87 Ų8749.8 Ų49.847%0.46526%0.264SS..  trans-59157.2167.876.633.2000110.7H576 H577D574-H576 PolarHBondContact O-N 2.93Å; D574-H576 VanDerWaalsContact OD1-CA 3.31Å; D574-H576 WeakPolarHBondContact OD1-CA 3.35Å; D574-H576 WeakPolarHBondContact OD1-CB 3.36Å; D574-H576 PolarHBondContact OD1-N 2.8Å; D574-H577 PolarHBondContact O-N 3.36Å; D574-H577 IonicContact OD1-CE1 2.66Å; D574-H577 IonicContact OD1-CG 3.49Å; D574-H577 PolarHBondContact OD1-N 2.8Å; D574-H577 IonicContact OD1-ND1 2.84Å; D574-H577 PolarHBondContact OD1-ND1 2.83Å; D574-H577 IonicContact OD2-CE1 3.33Å; D574-H577 IonicContact OD2-ND1 3.31Å; D574-H577 PolarHBondContact OD2-ND1 3.34Å
575A62.4Low87.9Confident74 Ų7455.6 Ų55.661%0.61229%0.291SS*.THydrogen-bonded Turntrans-61.3-11.4-176.200000114.1
576H66Low87.9Confident170 Ų17057.3 Ų57.379%0.78730%0.3SS*.THydrogen-bonded Turntrans-95.4-17.9179-61.5-61.1000113.3D574D574-H576 PolarHBondContact O-N 2.93Å; D574-H576 VanDerWaalsContact OD1-CA 3.31Å; D574-H576 WeakPolarHBondContact OD1-CA 3.35Å; D574-H576 WeakPolarHBondContact OD1-CB 3.36Å; D574-H576 PolarHBondContact OD1-N 2.8Å
577H83.7Confident88Confident116 Ų11660.4 Ų60.454%0.53732%0.316SS..SBendtrans-11525.5-178.9-61.394.1000113.4N573 D574 H579N573-H577 HydrophobicContact CB-CB 4.3Å; N573-H577 PolarHBondContact ND2-O 3.04Å; D574-H577 PolarHBondContact O-N 3.36Å; D574-H577 IonicContact OD1-CE1 2.66Å; D574-H577 IonicContact OD1-CG 3.49Å; D574-H577 PolarHBondContact OD1-N 2.8Å; D574-H577 IonicContact OD1-ND1 2.84Å; D574-H577 PolarHBondContact OD1-ND1 2.83Å; D574-H577 IonicContact OD2-CE1 3.33Å; D574-H577 IonicContact OD2-ND1 3.31Å; D574-H577 PolarHBondContact OD2-ND1 3.34Å; H577-H579 PolarHBondContact O-N 2.82Å; H577-H579 PolarHBondContact O-ND1 2.85Å
578V93.6Very high88Confident1 Ų162.9 Ų62.91%0.00633%0.325CS..  trans-68.6126.2174-170.40000109.3M342 Y504 F523 I571M342-V578 HydrophobicContact CB-CB 4.34Å; M342-V578 HydrophobicContact CB-CG1 4.04Å; M342-V578 WeakPolarHBondContact CB-O 3.39Å; M342-V578 PolarHBondContact N-O 2.92Å; Y504-V578 HydrophobicContact CD1-CG1 4.16Å; Y504-V578 HydrophobicContact CE1-CG1 4.29Å; Y504-V578 HydrophobicContact CE1-CG2 4.2Å; F523-V578 HydrophobicContact CE1-CG1 3.9Å; F523-V578 HydrophobicContact CE2-CG1 3.76Å; F523-V578 HydrophobicContact CZ-CG1 3.34Å; I571-V578 HydrophobicContact CG2-CG1 4.22Å; I571-V578 HydrophobicContact CG2-CG2 3.99Å
579H96.9Very high88.1Confident45 Ų4567.9 Ų67.921%0.20835%0.346CS..EExtended strand (participates in β ladder)trans-150.4168.9-177.968.2-86.4000112.8C339 V340 D521 S522 N573 H577C339-H579 VanDerWaalsContact SG-CD2 3.58Å; V340-H579 VanDerWaalsContact O-CA 3.27Å; V340-H579 WeakPolarHBondContact O-CA 3.49Å; V340-H579 WeakPolarHBondContact O-CB 3.41Å; D521-H579 IonicContact OD2-CD2 3.25Å; D521-H579 IonicContact OD2-NE2 3.52Å; S522-H579 WeakPolarHBondContact CB-O 3.24Å; S522-H579 PolarHBondContact N-O 2.78Å; S522-H579 PolarHBondContact OG-N 2.79Å; S522-H579 PolarHBondContact OG-ND1 2.79Å; S522-H579 PolarHBondContact OG-O 2.92Å; N573-H579 PolarHBondContact ND2-CE1 3.04Å; N573-H579 PolarHBondContact ND2-ND1 2.83Å; H577-H579 PolarHBondContact O-N 2.82Å; H577-H579 PolarHBondContact O-ND1 2.85Å
580I97.6Very high88.2Confident0 Ų070.9 Ų70.90%036%0.359CS..EExtended strand (participates in β ladder)trans-133161.2167.861.692.7000109.6C339 V340 M342 I518 Q519 P520 D521 F523 I562 I564 F582C339-I580 CarbonylContact C-O 3.56Å; C339-I580 WeakPolarHBondContact CA-O 3.38Å; V340-I580 HydrophobicContact CB-CD1 3.93Å; V340-I580 HydrophobicContact CB-CG1 4.11Å; V340-I580 HydrophobicContact CG2-CD1 4.06Å; V340-I580 PolarHBondContact N-O 3.33Å; V340-I580 PolarHBondContact O-N 2.82Å; V340-I580 VanDerWaalsContact O-N 3.13Å; M342-I580 HydrophobicContact CG-CG1 4.39Å; M342-I580 HydrophobicContact CG-CG2 4.28Å; M342-I580 HydrophobicContact SD-CG1 4.08Å; I518-I580 HydrophobicContact CG2-CB 4.28Å; I518-I580 HydrophobicContact CG2-CD1 4.18Å; Q519-I580 WeakPolarHBondContact O-CA 3.25Å; Q519-I580 WeakPolarHBondContact O-CB 3.45Å; P520-I580 HydrophobicContact CB-CG2 4.28Å; D521-I580 VanDerWaalsContact OD2-C 3.24Å; D521-I580 WeakPolarHBondContact OD2-CA 3.32Å; F523-I580 HydrophobicContact CD2-CG2 3.86Å; F523-I580 HydrophobicContact CE2-CG2 3.64Å; I562-I580 HydrophobicContact CD1-CD1 3.73Å; I562-I580 HydrophobicContact CD1-CG1 3.94Å; I564-I580 HydrophobicContact CD1-CG2 3.37Å; I580-F582 HydrophobicContact CD1-CD2 3.93Å; I580-F582 HydrophobicContact CD1-CE2 3.63Å; I580-F582 HydrophobicContact CD1-CZ 4.12Å
581T98.2Very high88.4Confident27 Ų2768.7 Ų68.717%0.16634%0.34CS..EExtended strand (participates in β ladder)trans-128.4131.9179.7-52.40000110.6Q519 D521 H583Q519-T581 PolarHBondContact N-O 2.96Å; Q519-T581 PolarHBondContact O-N 2.86Å; D521-T581 WeakPolarHBondContact OD2-CB 3.39Å; D521-T581 PolarHBondContact OD2-N 2.83Å; D521-T581 PolarHBondContact OD2-OG1 3.47Å; T581-H583 WeakPolarHBondContact CG2-NE2 3.43Å; T581-H583 PolarHBondContact O-CD2 3.06Å
582F98.7Very high88.7Confident0 Ų071.2 Ų71.20%035%0.352CS..EExtended strand (participates in β ladder)trans-83.5142.8169.2-72.4-80000110.6S336 Y337 G338 V340 F508 T516 F517 I518 I530 I562 I580S336-F582 PolarHBondContact OG-O 2.92Å; Y337-F582 HydrophobicContact CD2-CB 4.25Å; Y337-F582 HydrophobicContact CD2-CD1 4.16Å; Y337-F582 HydrophobicContact CD2-CG 4.12Å; G338-F582 PolarHBondContact O-N 2.87Å; V340-F582 HydrophobicContact CG2-CD2 3.97Å; V340-F582 HydrophobicContact CG2-CE2 3.69Å; F508-F582 HydrophobicContact CD1-CE2 4.04Å; F508-F582 HydrophobicContact CD1-CZ 4.32Å; F508-F582 HydrophobicContact CD2-CE2 4.01Å; F508-F582 HydrophobicContact CD2-CZ 4.44Å; F508-F582 AromaticContact CE1-CE2 3.95Å; F508-F582 HydrophobicContact CE1-CE2 3.95Å; F508-F582 AromaticContact CE1-CZ 3.75Å; F508-F582 HydrophobicContact CE1-CZ 3.75Å; F508-F582 AromaticContact CE2-CE2 3.9Å; F508-F582 HydrophobicContact CE2-CE2 3.9Å; F508-F582 AromaticContact CE2-CZ 3.87Å; F508-F582 HydrophobicContact CE2-CZ 3.87Å; F508-F582 HydrophobicContact CG-CE2 4.09Å; F508-F582 HydrophobicContact CZ-CE1 4.37Å; F508-F582 AromaticContact CZ-CE2 3.87Å; F508-F582 HydrophobicContact CZ-CE2 3.87Å; F508-F582 AromaticContact CZ-CZ 3.49Å; F508-F582 HydrophobicContact CZ-CZ 3.49Å; F508-F582 VanDerWaalsContact CZ-CZ 3.49Å; T516-F582 HydrophobicContact CG2-CD1 3.46Å; T516-F582 VanDerWaalsContact CG2-CD1 3.46Å; T516-F582 HydrophobicContact CG2-CE1 3.76Å; F517-F582 CarbonylContact O-C 3.52Å; F517-F582 WeakPolarHBondContact O-CA 3.4Å; I518-F582 HydrophobicContact CD1-CE1 4.18Å; I518-F582 HydrophobicContact CG1-CD1 3.89Å; I518-F582 HydrophobicContact CG1-CE1 3.5Å; I518-F582 VanDerWaalsContact CG1-CE1 3.5Å; I518-F582 HydrophobicContact CG1-CZ 4.26Å; I530-F582 HydrophobicContact CD1-CE1 3.86Å; I530-F582 HydrophobicContact CD1-CZ 3.97Å; I562-F582 HydrophobicContact CD1-CZ 4.35Å; I580-F582 HydrophobicContact CD1-CD2 3.93Å; I580-F582 HydrophobicContact CD1-CE2 3.63Å; I580-F582 HydrophobicContact CD1-CZ 4.12Å
583H98.6Very high89.2Confident39 Ų3967.1 Ų67.118%0.18134%0.337CS..EExtended strand (participates in β ladder)trans-135.2161.6179.5-64.8-84.2000110.8T516 F517 R547 T581T516-H583 PolarHBondContact OG1-O 3.12Å; F517-H583 PolarHBondContact N-O 3.43Å; F517-H583 PolarHBondContact O-N 2.9Å; R547-H583 VanDerWaalsContact CZ-CD2 3.46Å; R547-H583 PolarHBondContact NE-CD2 3.49Å; R547-H583 VanDerWaalsContact NE-CD2 3.29Å; R547-H583 PolarHBondContact NH2-CE1 3.41Å; R547-H583 VanDerWaalsContact NH2-CE1 3.33Å; R547-H583 PolarHBondContact NH2-ND1 3.16Å; R547-H583 PolarHBondContact NH2-NE2 3.16Å; T581-H583 WeakPolarHBondContact CG2-NE2 3.43Å; T581-H583 PolarHBondContact O-CD2 3.06Å
584D97.8Very high90.2Very high82 Ų8267.4 Ų67.444%0.43934%0.337SS..SBendtrans-92.1-0.6177.159.1-4.2000114K334K334-D584 HydrophobicContact CB-CB 3.99Å; K334-D584 WeakPolarHBondContact CB-O 3.47Å
585Q97Very high91.7Very high121 Ų12166.1 Ų66.157%0.56533%0.328SS*.SBendtrans-143.4148.7-178.364.2-174.8-36.400113.1F517 R547F517-Q585 VanDerWaalsContact CD2-C 3.4Å; R547-Q585 VanDerWaalsContact CD-O 3.31Å; R547-Q585 WeakPolarHBondContact CD-O 3.41Å; R547-Q585 PolarHBondContact NH1-O 3.1Å
586M97.2Very high93.8Very high37 Ų3765.5 Ų65.518%0.18231%0.308CS..  trans-63.5150.6171.4-174.453.487.700111.3E302 F517 R547 W588E302-M586 WeakPolarHBondContact OE2-CE 3.31Å; F517-M586 HydrophobicContact CD1-CB 4.1Å; F517-M586 HydrophobicContact CD1-CE 3.75Å; F517-M586 HydrophobicContact CD1-SD 4.08Å; F517-M586 HydrophobicContact CE1-CB 3.81Å; F517-M586 HydrophobicContact CE1-CE 3.73Å; F517-M586 HydrophobicContact CE1-SD 4.39Å; F517-M586 HydrophobicContact CZ-CB 4.28Å; R547-M586 HydrophobicContact CB-SD 3.86Å; R547-M586 WeakPolarHBondContact O-CE 3.45Å; M586-W588 HydrophobicContact CG-CD2 4.33Å; M586-W588 HydrophobicContact CG-CZ2 3.92Å
587L97.6Very high95.9Very high65 Ų6557.5 Ų57.534%0.3427%0.271SS..  trans-132.7130.9171.7-178.567.6000109.6L546 R547L546-L587 HydrophobicContact CB-CB 4.45Å; L546-L587 HydrophobicContact CB-CD2 4.24Å; L546-L587 HydrophobicContact CB-CG 4.24Å; L546-L587 HydrophobicContact CD1-CD2 4.1Å; L546-L587 HydrophobicContact CD1-CG 4.19Å; L546-L587 PolarHBondContact N-O 3.16Å; R547-L587 HydrophobicContact CB-CB 4.5Å; R547-L587 HydrophobicContact CG-CB 3.87Å; R547-L587 PolarHBondContact N-O 2.91Å
588W96.7Very high96.9Very high52 Ų5252.6 Ų52.620%0.19725%0.249CC..BIsolated β-bridgetrans-112148.8174.3-54.799.5000109.1D237 H243 I291 S293 D295 P544 Q545 M586D237-W588 WeakPolarHBondContact OD2-CZ3 3.29Å; H243-W588 HydrophobicContact CB-CB 4.28Å; H243-W588 HydrophobicContact CB-CD2 4.37Å; H243-W588 HydrophobicContact CB-CE3 4.17Å; H243-W588 HydrophobicContact CB-CG 4.43Å; H243-W588 AromaticContact CD2-CD1 3.7Å; H243-W588 AromaticContact CD2-CD2 3.73Å; H243-W588 AromaticContact CD2-CG 3.53Å; H243-W588 AromaticContact CD2-NE1 3.97Å; H243-W588 AromaticContact CE1-CD2 3.68Å; H243-W588 AromaticContact CE1-CE2 3.39Å; H243-W588 AromaticContact CE1-CH2 3.87Å; H243-W588 AromaticContact CE1-CZ2 3.53Å; H243-W588 AromaticContact CE1-NE1 3.75Å; H243-W588 AromaticContact CG-CD2 3.67Å; H243-W588 AromaticContact CG-CE3 3.76Å; H243-W588 AromaticContact CG-CG 3.85Å; H243-W588 AromaticContact ND1-CD2 3.61Å; H243-W588 AromaticContact ND1-CE2 3.79Å; H243-W588 AromaticContact ND1-CE3 3.55Å; H243-W588 AromaticContact ND1-CH2 3.88Å; H243-W588 AromaticContact ND1-CZ2 3.95Å; H243-W588 AromaticContact ND1-CZ3 3.68Å; H243-W588 AromaticContact NE2-CD1 3.61Å; H243-W588 AromaticContact NE2-CD2 3.76Å; H243-W588 AromaticContact NE2-CE2 3.55Å; H243-W588 AromaticContact NE2-CG 3.81Å; H243-W588 AromaticContact NE2-NE1 3.42Å; H243-W588 PolarHBondContact NE2-NE1 3.35Å; I291-W588 HydrophobicContact CD1-CH2 4.16Å; I291-W588 HydrophobicContact CD1-CZ3 3.63Å; S293-W588 WeakPolarHBondContact OG-CH2 3.09Å; D295-W588 HydrophobicContact CB-CH2 4.4Å; D295-W588 HydrophobicContact CB-CZ2 4.2Å; P544-W588 HydrophobicContact CB-CE3 4.27Å; P544-W588 HydrophobicContact CG-CE3 4.42Å; P544-W588 HydrophobicContact CG-CZ3 4.5Å; P544-W588 CarbonylContact O-C 3.55Å; P544-W588 VanDerWaalsContact O-CA 3.29Å; P544-W588 WeakPolarHBondContact O-CA 3.38Å; Q545-W588 HydrophobicContact CB-CE3 4.1Å; Q545-W588 HydrophobicContact CB-CZ3 3.78Å; Q545-W588 HydrophobicContact CG-CZ3 4.46Å; M586-W588 HydrophobicContact CG-CD2 4.33Å; M586-W588 HydrophobicContact CG-CZ2 3.92Å
589K93.2Very high97.2Very high162 Ų16257.3 Ų57.370%0.70427%0.271SS*.  trans-72.50169.9-170.7179.3175.2-1710109.8Q541 Q542 P544 L546Q541-K589 PolarHBondContact O-NZ 2.94Å; Q542-K589 PolarHBondContact O-NZ 2.84Å; P544-K589 PolarHBondContact O-N 3.46Å; L546-K589 HydrophobicContact CD1-CB 3.96Å; L546-K589 HydrophobicContact CD2-CB 4.22Å; L546-K589 HydrophobicContact CG-CB 4.06Å

Retrieved 589 of 589 residues in 903.6 ms (Link to these results)

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