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Flavin-containing monooxygenase 3

Essential hepatic enzyme that catalyzes the oxygenation of a wide variety of nitrogen- and sulfur-containing compounds including drugs as well as dietary compounds1,2,3. Plays an important role in the metabolism of trimethylamine (TMA), via the production of trimethylamine N-oxide (TMAO) metabolite4. TMA is generated by the action of gut microbiota using dietary precursors such as choline, choline containing compounds, betaine or L-carnitine. By regulating TMAO concentration, FMO3 directly impacts both platelet responsiveness and rate of thrombus formation5.

AlphaFold DB , UniProt , Accession P31513, Species HUMAN (Homo sapiens, Human), Gene FMO3, Length 532 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
1M65.6Low94.3Very high225 Ų22541.2 Ų41.2100%1.10822%0.218SC*.  0142.10-103161.6168.200108
2G84.8Confident94.7Very high24 Ų2439.3 Ų39.325%0.24721%0.209CC..PPolyproline II helixtrans-71.1159172.800000109.9E27G2-E27 PolarHBondContact N-OE1 2.84Å
3K96.6Very high95Very high87 Ų8737.2 Ų37.238%0.37820%0.199SC..PPolyproline II helixtrans-66.5137172.7-66.5-177.6-177.8-179.80109.6L26 E27 D141 I393K3-L26 HydrophobicContact CB-CD2 4.09Å; K3-E27 PolarHBondContact O-N 3.02Å; K3-D141 VanDerWaalsContact CA-OD2 3.26Å; K3-D141 WeakPolarHBondContact CA-OD2 3.2Å; K3-D141 HydrophobicContact CB-CB 3.87Å; K3-D141 HydrophobicContact CD-CB 4.46Å; K3-D141 HydrophobicContact CG-CB 4.31Å; K3-I393 WeakPolarHBondContact CD-O 3.33Å; K3-I393 PolarHBondContact NZ-O 2.95Å
4K98.6Very high95.3Very high82 Ų8234.5 Ų34.536%0.35719%0.185SC..EExtended strand (participates in β ladder)trans-77.9125.5176.8-68.2178.768.4-154.20110.4V139 F140 D141 A142K4-V139 PolarHBondContact NZ-O 3.39Å; K4-F140 HydrophobicContact CB-CD1 3.93Å; K4-D141 PolarHBondContact N-OD2 2.98Å; K4-D141 WeakPolarHBondContact O-CB 3.39Å; K4-D141 PolarHBondContact O-N 2.55Å; K4-A142 PolarHBondContact O-N 2.65Å
5V98.9Very high95.5Very high0 Ų032.2 Ų32.20%017%0.172CC..EExtended strand (participates in β ladder)trans-120119.9-178.5-172.40000110.6I7 L26 E27 P28 T29 A142 M144 I393V5-I7 HydrophobicContact CG1-CG1 4.3Å; V5-L26 HydrophobicContact CG2-CB 4.08Å; V5-L26 HydrophobicContact CG2-CD1 4.01Å; V5-E27 PolarHBondContact N-O 3.25Å; V5-P28 CarbonylContact O-C 3.45Å; V5-P28 WeakPolarHBondContact O-CA 3.33Å; V5-T29 PolarHBondContact O-N 3.31Å; V5-A142 WeakPolarHBondContact CA-O 3.41Å; V5-A142 HydrophobicContact CG1-CB 4.4Å; V5-A142 HydrophobicContact CG2-CB 4.4Å; V5-M144 HydrophobicContact CG1-CG 3.89Å; V5-M144 HydrophobicContact CG1-SD 4.08Å; V5-I393 HydrophobicContact CG1-CD1 4.43Å; V5-I393 HydrophobicContact CG2-CG2 4.03Å
6A98.9Very high95.7Very high0 Ų030.2 Ų30.20%016%0.162CC..EExtended strand (participates in β ladder)trans-81.7133.8169.700000110.2T29 F31 V127 F140 A142 V143 M144A6-T29 CarbonylContact C-O 3.5Å; A6-T29 WeakPolarHBondContact CA-O 3.46Å; A6-F31 HydrophobicContact CB-CE2 4.03Å; A6-V127 HydrophobicContact CB-CG2 3.86Å; A6-F140 HydrophobicContact CB-CB 4.14Å; A6-F140 HydrophobicContact CB-CD1 3.76Å; A6-F140 HydrophobicContact CB-CD2 3.8Å; A6-F140 HydrophobicContact CB-CE1 4.07Å; A6-F140 HydrophobicContact CB-CE2 4.09Å; A6-F140 HydrophobicContact CB-CG 3.62Å; A6-F140 HydrophobicContact CB-CZ 4.23Å; A6-A142 PolarHBondContact N-O 3.25Å; A6-V143 HydrophobicContact CB-CG2 4.29Å; A6-V143 CarbonylContact O-C 3.5Å; A6-V143 WeakPolarHBondContact O-CA 3.45Å; A6-M144 PolarHBondContact O-N 3.16Å
7I98.9Very high95.9Very high0 Ų028.4 Ų28.40%015%0.152CC..EExtended strand (participates in β ladder)trans-121.1127178.4-58.6173.8000108.3V5 I18 P28 T29 C30 F31 M144 C146V5-I7 HydrophobicContact CG1-CG1 4.3Å; I7-I18 HydrophobicContact CD1-CB 4.19Å; I7-I18 HydrophobicContact CD1-CG1 3.57Å; I7-P28 HydrophobicContact CD1-CB 3.69Å; I7-T29 PolarHBondContact N-O 3.13Å; I7-C30 HydrophobicContact CB-CB 4.02Å; I7-C30 HydrophobicContact CG2-CB 4.35Å; I7-C30 CarbonylContact O-C 3.53Å; I7-C30 VanDerWaalsContact O-CA 3.31Å; I7-C30 WeakPolarHBondContact O-CA 3.42Å; I7-F31 PolarHBondContact O-N 2.9Å; I7-M144 WeakPolarHBondContact CA-O 3.2Å; I7-M144 HydrophobicContact CG1-CB 4.25Å; I7-C146 HydrophobicContact CG2-CB 4.47Å
8I98.8Very high96.1Very high11 Ų1126.8 Ų26.86%0.05614%0.144CC..EExtended strand (participates in β ladder)trans-105.4101.1-172.8-49.9178.2000110.1V110 V113 V143 M144 V145 C146 S147 F337I8-V110 HydrophobicContact CD1-CG1 4.16Å; I8-V110 HydrophobicContact CG1-CG2 4.27Å; I8-V110 HydrophobicContact CG2-CB 4.12Å; I8-V110 HydrophobicContact CG2-CG2 4Å; I8-V113 HydrophobicContact CD1-CG2 3.66Å; I8-V143 HydrophobicContact CD1-CG1 3.83Å; I8-V143 HydrophobicContact CG1-CG1 4.25Å; I8-M144 PolarHBondContact N-O 2.84Å; I8-V145 HydrophobicContact CD1-CG2 4.28Å; I8-C146 CarbonylContact O-C 3.58Å; I8-C146 WeakPolarHBondContact O-CA 3.43Å; I8-C146 WeakPolarHBondContact O-CB 3.35Å; I8-C146 PolarHBondContact O-N 2.88Å; I8-S147 PolarHBondContact O-N 2.92Å; I8-F337 HydrophobicContact CD1-CD2 3.94Å; I8-F337 HydrophobicContact CD1-CE2 3.65Å; I8-F337 HydrophobicContact CD1-CZ 4.17Å; I8-F337 HydrophobicContact CG2-CE1 4.2Å; I8-F337 HydrophobicContact CG2-CZ 4.19Å
9G98.7Very high96.2Very high12 Ų1225.7 Ų25.712%0.12414%0.137CC..  trans99.8135.4179.500000113.3G14 F31G9-G14 WeakPolarHBondContact O-CA 3.49Å; G9-F31 WeakPolarHBondContact CA-O 3.35Å; G9-F31 PolarHBondContact N-O 3.15Å
10A98.8Very high96.3Very high0 Ų024.5 Ų24.50%013%0.131CC..  trans-103.732.1-179.100000113.2E32 I37 G38 I104A10-E32 HydrophobicContact CB-CB 3.76Å; A10-E32 HydrophobicContact CB-CG 3.94Å; A10-E32 PolarHBondContact N-OE2 2.88Å; A10-I37 HydrophobicContact CB-CB 4.47Å; A10-I37 HydrophobicContact CB-CG2 4.04Å; A10-I37 WeakPolarHBondContact O-CA 3.39Å; A10-G38 PolarHBondContact O-N 3.31Å; A10-I104 HydrophobicContact CB-CD1 4.11Å; A10-I104 HydrophobicContact CB-CG2 4.01Å
11G98.6Very high96.5Very high12 Ų1223.3 Ų23.312%0.12412%0.124CC..BIsolated β-bridgetrans-70.5-173.3164.800000112.4S13 G14 L15G11-S13 VanDerWaalsContact C-N 3.27Å; G11-S13 PolarHBondContact O-N 2.88Å; G11-G14 PolarHBondContact O-N 2.84Å; G11-L15 WeakPolarHBondContact O-CG 3.43Å; G11-L15 PolarHBondContact O-N 3.23Å
12V98.6Very high98Very high18 Ų1815 Ų1511%0.1099%0.085CC..Hα-helixtrans-53.8-40.3178-77.90000113.3A16 I91 I379V12-A16 WeakPolarHBondContact O-CB 3.39Å; V12-A16 PolarHBondContact O-N 3.48Å; V12-I91 HydrophobicContact CG1-CD1 3.65Å; V12-I91 HydrophobicContact CG1-CG1 4Å; V12-I379 HydrophobicContact CB-CG1 4.2Å; V12-I379 HydrophobicContact CG1-CD1 4.16Å; V12-I379 HydrophobicContact CG1-CG1 3.87Å
13S98.8Very high98.6Very high12 Ų1217.7 Ų17.78%0.0849%0.091CC..Hα-helixtrans-60.1-47.3173.3-58.40000112.1G11 A16 S17 I369 V382G11-S13 VanDerWaalsContact C-N 3.27Å; G11-S13 PolarHBondContact O-N 2.88Å; S13-A16 WeakPolarHBondContact O-CB 3.49Å; S13-A16 PolarHBondContact O-N 3.25Å; S13-S17 WeakPolarHBondContact O-CB 3.44Å; S13-S17 PolarHBondContact O-N 3.34Å; S13-S17 PolarHBondContact O-OG 3.09Å; S13-I369 PolarHBondContact OG-O 2.96Å; S13-V382 WeakPolarHBondContact OG-CG1 3.43Å
14G98.9Very high98.7Very high0 Ų015 Ų150%08%0.08CC..Hα-helixtrans-62.8-45.4-179.900000113.1G9 G11 A16 S17 I18G9-G14 WeakPolarHBondContact O-CA 3.49Å; G11-G14 PolarHBondContact O-N 2.84Å; G14-A16 VanDerWaalsContact C-N 3.33Å; G14-A16 PolarHBondContact O-N 2.96Å; G14-S17 WeakPolarHBondContact O-CB 3.32Å; G14-S17 PolarHBondContact O-N 3.31Å; G14-S17 VanDerWaalsContact O-N 3.16Å; G14-I18 VanDerWaalsContact O-CG1 3.31Å; G14-I18 WeakPolarHBondContact O-CG1 3.4Å; G14-I18 PolarHBondContact O-N 2.91Å
15L98.9Very high98.6Very high0 Ų013.7 Ų13.70%09%0.089CC..Hα-helixtrans-64.3-38.8177.9-62.1175.1000111.9G11 S17 I18 R19 I37 I91 F94 A95 L100 I104G11-L15 WeakPolarHBondContact O-CG 3.43Å; G11-L15 PolarHBondContact O-N 3.23Å; L15-S17 VanDerWaalsContact C-N 3.34Å; L15-I18 HydrophobicContact CD2-CD1 4.34Å; L15-R19 PolarHBondContact O-N 3.27Å; L15-R19 VanDerWaalsContact O-N 3.14Å; L15-I37 HydrophobicContact CD1-CB 4.43Å; L15-I37 HydrophobicContact CD1-CD1 4.2Å; L15-I37 HydrophobicContact CD2-CB 4.46Å; L15-I37 HydrophobicContact CD2-CG2 4.26Å; L15-I91 HydrophobicContact CD1-CG2 3.39Å; L15-F94 HydrophobicContact CB-CD1 4.45Å; L15-F94 HydrophobicContact CB-CE1 4.08Å; L15-A95 HydrophobicContact CD1-CB 4.46Å; L15-A95 HydrophobicContact CD2-CB 4.22Å; L15-L100 HydrophobicContact CB-CD1 4.15Å; L15-L100 HydrophobicContact CD2-CD1 4.27Å; L15-I104 HydrophobicContact CD2-CD1 3.97Å
16A98.9Very high98.6Very high0 Ų014.1 Ų14.10%09%0.091CC..Hα-helixtrans-59.8-46.5171.600000111.1V12 S13 G14 R19 S20 F69 V382V12-A16 WeakPolarHBondContact O-CB 3.39Å; V12-A16 PolarHBondContact O-N 3.48Å; S13-A16 WeakPolarHBondContact O-CB 3.49Å; S13-A16 PolarHBondContact O-N 3.25Å; G14-A16 VanDerWaalsContact C-N 3.33Å; G14-A16 PolarHBondContact O-N 2.96Å; A16-R19 PolarHBondContact O-N 3Å; A16-S20 WeakPolarHBondContact O-CB 3.33Å; A16-S20 PolarHBondContact O-N 2.86Å; A16-S20 PolarHBondContact O-OG 3.47Å; A16-S20 VanDerWaalsContact O-OG 3.12Å; A16-F69 HydrophobicContact CB-CE1 3.9Å; A16-F69 HydrophobicContact CB-CZ 4.48Å; A16-V382 HydrophobicContact CB-CB 4.46Å; A16-V382 HydrophobicContact CB-CG2 3.99Å
17S98.9Very high98.6Very high0 Ų017.8 Ų17.80%011%0.108CC..Hα-helixtrans-62.8-44.6179.3-60.90000113.2S13 G14 L15 R19 S20 C21 M144 C146 S386S13-S17 WeakPolarHBondContact O-CB 3.44Å; S13-S17 PolarHBondContact O-N 3.34Å; S13-S17 PolarHBondContact O-OG 3.09Å; G14-S17 WeakPolarHBondContact O-CB 3.32Å; G14-S17 PolarHBondContact O-N 3.31Å; G14-S17 VanDerWaalsContact O-N 3.16Å; L15-S17 VanDerWaalsContact C-N 3.34Å; S17-R19 PolarHBondContact O-N 3.31Å; S17-S20 PolarHBondContact O-N 3.49Å; S17-C21 WeakPolarHBondContact O-CB 3.39Å; S17-C21 PolarHBondContact O-N 2.9Å; S17-C21 PolarHBondContact O-SG 2.93Å; S17-M144 VanDerWaalsContact OG-CE 3.27Å; S17-M144 WeakPolarHBondContact OG-CE 3.34Å; S17-C146 PolarHBondContact OG-SG 3.35Å; S17-C146 VanDerWaalsContact OG-SG 3.32Å; S17-S386 PolarHBondContact N-OG 2.97Å; S17-S386 PolarHBondContact OG-OG 2.84Å; S17-S386 VanDerWaalsContact OG-OG 3.08Å
18I98.9Very high98.6Very high0 Ų018 Ų180%011%0.109CC..Hα-helixtrans-58.4-52.1176.3-63162.8000108.6I7 G14 L15 S20 C21 L22 P28 C30 L100 Y103 I104I7-I18 HydrophobicContact CD1-CB 4.19Å; I7-I18 HydrophobicContact CD1-CG1 3.57Å; G14-I18 VanDerWaalsContact O-CG1 3.31Å; G14-I18 WeakPolarHBondContact O-CG1 3.4Å; G14-I18 PolarHBondContact O-N 2.91Å; L15-I18 HydrophobicContact CD2-CD1 4.34Å; I18-S20 PolarHBondContact O-N 2.84Å; I18-C21 WeakPolarHBondContact O-CB 3.23Å; I18-C21 PolarHBondContact O-N 3.15Å; I18-L22 HydrophobicContact CG2-CD1 4.17Å; I18-L22 VanDerWaalsContact O-CG 3.32Å; I18-L22 WeakPolarHBondContact O-CG 3.37Å; I18-L22 PolarHBondContact O-N 3.31Å; I18-L22 VanDerWaalsContact O-N 3.08Å; I18-P28 HydrophobicContact CG2-CB 4.38Å; I18-P28 HydrophobicContact CG2-CG 4.04Å; I18-C30 HydrophobicContact CD1-CB 3.62Å; I18-C30 HydrophobicContact CG1-CB 3.92Å; I18-L100 HydrophobicContact CB-CD2 4.45Å; I18-L100 HydrophobicContact CG2-CB 4.24Å; I18-L100 HydrophobicContact CG2-CD2 3.91Å; I18-Y103 HydrophobicContact CG2-CD2 3.76Å; I18-Y103 HydrophobicContact CG2-CG 4.12Å; I18-I104 HydrophobicContact CD1-CD1 3.99Å; I18-I104 HydrophobicContact CD1-CG1 3.71Å
19R98.7Very high98.6Very high5 Ų519.1 Ų19.12%0.01912%0.117CC..Hα-helixtrans-60.6-46.4-178.7-177.8-179.857.9123.2-19112.2L15 A16 S17 C21 L22 E23 D71 F94 L100 D383L15-R19 PolarHBondContact O-N 3.27Å; L15-R19 VanDerWaalsContact O-N 3.14Å; A16-R19 PolarHBondContact O-N 3Å; S17-R19 PolarHBondContact O-N 3.31Å; R19-C21 VanDerWaalsContact C-N 3.31Å; R19-C21 PolarHBondContact O-N 2.84Å; R19-L22 WeakPolarHBondContact O-CB 3.38Å; R19-L22 PolarHBondContact O-N 3.47Å; R19-L22 VanDerWaalsContact O-N 3.14Å; R19-E23 WeakPolarHBondContact CD-OE1 3.29Å; R19-E23 HydrophobicContact CG-CG 4.31Å; R19-E23 WeakPolarHBondContact CG-OE1 3.47Å; R19-E23 IonicContact CZ-OE1 2.58Å; R19-E23 IonicContact NE-OE1 2.74Å; R19-E23 IonicContact NH1-OE1 2.8Å; R19-E23 PolarHBondContact NH1-OE1 2.84Å; R19-E23 WeakPolarHBondContact O-CG 3.28Å; R19-E23 PolarHBondContact O-N 2.91Å; R19-D71 IonicContact CZ-OD1 3.84Å; R19-D71 IonicContact NH1-OD1 2.82Å; R19-D71 PolarHBondContact NH1-OD1 3.21Å; R19-D71 IonicContact NH1-OD2 2.78Å; R19-D71 PolarHBondContact NH1-OD2 3.41Å; R19-D71 IonicContact NH2-OD1 3.64Å; R19-F94 VanDerWaalsContact NE-CZ 3.33Å; R19-L100 HydrophobicContact CB-CD1 4.33Å; R19-L100 HydrophobicContact CB-CD2 3.93Å; R19-D383 IonicContact CZ-OD1 3.9Å; R19-D383 IonicContact NH1-OD1 2.8Å; R19-D383 IonicContact NH2-OD1 3.99Å; R19-D383 PolarHBondContact NH2-OD1 3.42Å
20S98.8Very high98.6Very high1 Ų118.5 Ų18.51%0.00711%0.111CC..Hα-helixtrans-63.1-36.7178.9-63.60000112.5A16 S17 I18 L22 E23 E24 S386 R387A16-S20 WeakPolarHBondContact O-CB 3.33Å; A16-S20 PolarHBondContact O-N 2.86Å; A16-S20 PolarHBondContact O-OG 3.47Å; A16-S20 VanDerWaalsContact O-OG 3.12Å; S17-S20 PolarHBondContact O-N 3.49Å; I18-S20 PolarHBondContact O-N 2.84Å; S20-L22 VanDerWaalsContact C-N 3.34Å; S20-L22 PolarHBondContact O-N 2.85Å; S20-E23 PolarHBondContact O-N 3.08Å; S20-E24 PolarHBondContact O-N 3.48Å; S20-E24 VanDerWaalsContact O-N 3.17Å; S20-S386 VanDerWaalsContact CB-C 3.5Å; S20-S386 WeakPolarHBondContact CB-O 3.38Å; S20-S386 VanDerWaalsContact OG-CB 3.31Å; S20-S386 WeakPolarHBondContact OG-CB 3.37Å; S20-R387 PolarHBondContact OG-N 3.3Å
21C98.7Very high98.6Very high0 Ų019 Ų190%011%0.113CC..Hα-helixtrans-59.7-45.3172.1-73.30000111.5S17 I18 R19 E24 G25 L26 P28 M144S17-C21 WeakPolarHBondContact O-CB 3.39Å; S17-C21 PolarHBondContact O-N 2.9Å; S17-C21 PolarHBondContact O-SG 2.93Å; I18-C21 WeakPolarHBondContact O-CB 3.23Å; I18-C21 PolarHBondContact O-N 3.15Å; R19-C21 VanDerWaalsContact C-N 3.31Å; R19-C21 PolarHBondContact O-N 2.84Å; C21-E24 CarbonylContact O-C 3.52Å; C21-E24 PolarHBondContact O-N 2.86Å; C21-G25 PolarHBondContact O-N 2.9Å; C21-G25 VanDerWaalsContact O-N 3.11Å; C21-L26 HydrophobicContact CB-CB 3.96Å; C21-L26 HydrophobicContact CB-CD1 4.45Å; C21-L26 WeakPolarHBondContact O-CB 3.21Å; C21-L26 PolarHBondContact O-N 3.35Å; C21-P28 HydrophobicContact CB-CB 3.85Å; C21-P28 HydrophobicContact CB-CG 3.94Å; C21-M144 VanDerWaalsContact SG-SD 3.69Å
22L98.4Very high98.6Very high52 Ų5218.9 Ų18.927%0.27211%0.109SC..Hα-helixtrans-65.9-42.8178.9-61.2172.7000112.7I18 R19 S20 E24 G25 P28 L100 Y103I18-L22 HydrophobicContact CG2-CD1 4.17Å; I18-L22 VanDerWaalsContact O-CG 3.32Å; I18-L22 WeakPolarHBondContact O-CG 3.37Å; I18-L22 PolarHBondContact O-N 3.31Å; I18-L22 VanDerWaalsContact O-N 3.08Å; R19-L22 WeakPolarHBondContact O-CB 3.38Å; R19-L22 PolarHBondContact O-N 3.47Å; R19-L22 VanDerWaalsContact O-N 3.14Å; S20-L22 VanDerWaalsContact C-N 3.34Å; S20-L22 PolarHBondContact O-N 2.85Å; L22-E24 PolarHBondContact O-N 2.81Å; L22-G25 PolarHBondContact O-N 3.25Å; L22-P28 HydrophobicContact CD2-CG 3.71Å; L22-P28 HydrophobicContact CG-CG 4.06Å; L22-L100 HydrophobicContact CD1-CD2 3.94Å; L22-Y103 HydrophobicContact CD1-CD2 3.98Å; L22-Y103 HydrophobicContact CD1-CE2 3.36Å; L22-Y103 HydrophobicContact CD2-CD2 4.4Å; L22-Y103 HydrophobicContact CD2-CE1 3.95Å; L22-Y103 HydrophobicContact CD2-CE2 3.64Å; L22-Y103 VanDerWaalsContact CD2-OH 3.31Å; L22-Y103 WeakPolarHBondContact CD2-OH 3.39Å; L22-Y103 HydrophobicContact CG-CE2 4.07Å
23E97.9Very high98.6Very high80 Ų8021.5 Ų21.537%0.37412%0.119SC..Hα-helixtrans-59-29.3176.2-72.8176.1-173.100111.5R19 S20 R472R19-E23 WeakPolarHBondContact CD-OE1 3.29Å; R19-E23 HydrophobicContact CG-CG 4.31Å; R19-E23 WeakPolarHBondContact CG-OE1 3.47Å; R19-E23 IonicContact CZ-OE1 2.58Å; R19-E23 IonicContact NE-OE1 2.74Å; R19-E23 IonicContact NH1-OE1 2.8Å; R19-E23 PolarHBondContact NH1-OE1 2.84Å; R19-E23 WeakPolarHBondContact O-CG 3.28Å; R19-E23 PolarHBondContact O-N 2.91Å; S20-E23 PolarHBondContact O-N 3.08Å; E23-R472 IonicContact OE1-CZ 3.24Å; E23-R472 IonicContact OE1-NH1 3.46Å; E23-R472 IonicContact OE1-NH2 3.5Å; E23-R472 IonicContact OE2-CZ 3.17Å; E23-R472 IonicContact OE2-NH1 2.71Å; E23-R472 PolarHBondContact OE2-NH1 2.8Å; E23-R472 IonicContact OE2-NH2 2.97Å; E23-R472 PolarHBondContact OE2-NH2 2.93Å
24E97.7Very high98.5Very high31 Ų3121.2 Ų21.215%0.14512%0.117CC..THydrogen-bonded Turntrans-94-1.7177.2-70.9-59.1158.100114.4S20 C21 L22 L26 A390 Q391 K394S20-E24 PolarHBondContact O-N 3.48Å; S20-E24 VanDerWaalsContact O-N 3.17Å; C21-E24 CarbonylContact O-C 3.52Å; C21-E24 PolarHBondContact O-N 2.86Å; L22-E24 PolarHBondContact O-N 2.81Å; E24-L26 HydrophobicContact CB-CG 4.25Å; E24-A390 HydrophobicContact CB-CB 4.25Å; E24-A390 HydrophobicContact CG-CB 3.85Å; E24-Q391 HydrophobicContact CG-CG 4.05Å; E24-Q391 WeakPolarHBondContact OE1-CG 3.32Å; E24-Q391 PolarHBondContact OE1-NE2 3.44Å; E24-K394 HydrophobicContact CB-CD 3.97Å; E24-K394 VanDerWaalsContact O-CD 3.29Å; E24-K394 WeakPolarHBondContact O-CD 3.4Å; E24-K394 VanDerWaalsContact O-CE 3.26Å; E24-K394 WeakPolarHBondContact O-CE 3.37Å; E24-K394 PolarHBondContact O-NZ 3.46Å; E24-K394 VanDerWaalsContact OE2-CD 3.29Å; E24-K394 WeakPolarHBondContact OE2-CD 3.18Å; E24-K394 IonicContact OE2-NZ 2.63Å; E24-K394 PolarHBondContact OE2-NZ 3.44Å
25G97.4Very high98.4Very high53 Ų5326 Ų2655%0.54614%0.143SC..THydrogen-bonded Turntrans74.225.5-17900000114.4C21 L22C21-G25 PolarHBondContact O-N 2.9Å; C21-G25 VanDerWaalsContact O-N 3.11Å; L22-G25 PolarHBondContact O-N 3.25Å
26L98.3Very high98.4Very high10 Ų1028.2 Ų28.25%0.05216%0.155CC..  trans-85.9166.5170.3-54178.8000110.6K3 V5 C21 E24 P28 A390 I393 K394K3-L26 HydrophobicContact CB-CD2 4.09Å; V5-L26 HydrophobicContact CG2-CB 4.08Å; V5-L26 HydrophobicContact CG2-CD1 4.01Å; C21-L26 HydrophobicContact CB-CB 3.96Å; C21-L26 HydrophobicContact CB-CD1 4.45Å; C21-L26 WeakPolarHBondContact O-CB 3.21Å; C21-L26 PolarHBondContact O-N 3.35Å; E24-L26 HydrophobicContact CB-CG 4.25Å; L26-P28 WeakPolarHBondContact O-CD 3.37Å; L26-A390 HydrophobicContact CD1-CB 4.19Å; L26-I393 HydrophobicContact CD1-CB 4.24Å; L26-I393 HydrophobicContact CD1-CG2 3.87Å; L26-K394 HydrophobicContact CD2-CB 4.06Å; L26-K394 HydrophobicContact CD2-CG 4.43Å
27E98.6Very high98.4Very high77 Ų7728.3 Ų28.336%0.3616%0.155SC..EExtended strand (participates in β ladder)trans-110.486.3-176.9-64.3178.2-162.200110.3G2 K3 V5G2-E27 PolarHBondContact N-OE1 2.84Å; K3-E27 PolarHBondContact O-N 3.02Å; V5-E27 PolarHBondContact N-O 3.25Å
28P98.8Very high98.3Very high4 Ų428.4 Ų28.43%0.02616%0.156CC..EExtended strand (participates in β ladder)trans-76.7139.4-176.630.1-34.6000112.6V5 I7 I18 C21 L22 L26 Y103V5-P28 CarbonylContact O-C 3.45Å; V5-P28 WeakPolarHBondContact O-CA 3.33Å; I7-P28 HydrophobicContact CD1-CB 3.69Å; I18-P28 HydrophobicContact CG2-CB 4.38Å; I18-P28 HydrophobicContact CG2-CG 4.04Å; C21-P28 HydrophobicContact CB-CB 3.85Å; C21-P28 HydrophobicContact CB-CG 3.94Å; L22-P28 HydrophobicContact CD2-CG 3.71Å; L22-P28 HydrophobicContact CG-CG 4.06Å; L26-P28 WeakPolarHBondContact O-CD 3.37Å; P28-Y103 HydrophobicContact CG-CD1 4.02Å; P28-Y103 HydrophobicContact CG-CE1 4.44Å; P28-Y103 HydrophobicContact CG-CG 4.1Å; P28-Y103 WeakPolarHBondContact O-CD1 3.42Å
29T98.9Very high98.3Very high34 Ų3429.1 Ų29.121%0.20916%0.163CC..EExtended strand (participates in β ladder)trans-126.1114.7163.2-57.10000108.5V5 A6 I7 F31 F140V5-T29 PolarHBondContact O-N 3.31Å; A6-T29 CarbonylContact C-O 3.5Å; A6-T29 WeakPolarHBondContact CA-O 3.46Å; I7-T29 PolarHBondContact N-O 3.13Å; T29-F31 HydrophobicContact CG2-CD1 4.47Å; T29-F31 HydrophobicContact CG2-CE1 3.75Å; T29-F31 HydrophobicContact CG2-CE2 4.17Å; T29-F31 HydrophobicContact CG2-CZ 3.58Å; T29-F140 HydrophobicContact CG2-CZ 4.32Å
30C98.9Very high98.3Very high0 Ų031.4 Ų31.40%018%0.175CC..EExtended strand (participates in β ladder)trans-99.7130.7-179.3-178.30000110.9I7 I18 Y103 I104 Q105I7-C30 HydrophobicContact CB-CB 4.02Å; I7-C30 HydrophobicContact CG2-CB 4.35Å; I7-C30 CarbonylContact O-C 3.53Å; I7-C30 VanDerWaalsContact O-CA 3.31Å; I7-C30 WeakPolarHBondContact O-CA 3.42Å; I18-C30 HydrophobicContact CD1-CB 3.62Å; I18-C30 HydrophobicContact CG1-CB 3.92Å; C30-Y103 WeakPolarHBondContact CB-O 3.25Å; C30-Y103 PolarHBondContact N-O 2.97Å; C30-I104 HydrophobicContact CB-CB 4.48Å; C30-I104 HydrophobicContact CB-CG1 4.08Å; C30-I104 CarbonylContact O-C 3.55Å; C30-I104 WeakPolarHBondContact O-CA 3.32Å; C30-Q105 PolarHBondContact O-N 2.81Å
31F98.9Very high98.3Very high10 Ų1033.2 Ų33.24%0.04418%0.182CC..EExtended strand (participates in β ladder)trans-108.1117.7177.3-56.8-69.5000109.3A6 I7 G9 T29 Q105 T108 V110 V127 T129 F140A6-F31 HydrophobicContact CB-CE2 4.03Å; I7-F31 PolarHBondContact O-N 2.9Å; G9-F31 WeakPolarHBondContact CA-O 3.35Å; G9-F31 PolarHBondContact N-O 3.15Å; T29-F31 HydrophobicContact CG2-CD1 4.47Å; T29-F31 HydrophobicContact CG2-CE1 3.75Å; T29-F31 HydrophobicContact CG2-CE2 4.17Å; T29-F31 HydrophobicContact CG2-CZ 3.58Å; F31-Q105 HydrophobicContact CD1-CB 4.2Å; F31-T108 HydrophobicContact CB-CG2 4.45Å; F31-T108 HydrophobicContact CD1-CG2 3.68Å; F31-T108 HydrophobicContact CE1-CG2 4.39Å; F31-T108 HydrophobicContact CG-CG2 4.44Å; F31-V110 HydrophobicContact CB-CG2 3.56Å; F31-V110 HydrophobicContact CD2-CG2 3.98Å; F31-V110 HydrophobicContact CG-CG2 3.99Å; F31-V127 HydrophobicContact CD2-CG1 4.39Å; F31-V127 HydrophobicContact CE2-CG1 4.07Å; F31-T129 HydrophobicContact CD1-CG2 3.72Å; F31-T129 HydrophobicContact CD2-CG2 4.21Å; F31-T129 HydrophobicContact CE1-CG2 3.78Å; F31-T129 HydrophobicContact CE2-CG2 4.26Å; F31-T129 HydrophobicContact CG-CG2 3.93Å; F31-T129 HydrophobicContact CZ-CG2 4.04Å; F31-F140 HydrophobicContact CE2-CE2 4.04Å; F31-F140 AromaticContact CE2-CZ 3.91Å; F31-F140 HydrophobicContact CE2-CZ 3.91Å; F31-F140 HydrophobicContact CZ-CE2 4Å; F31-F140 AromaticContact CZ-CZ 3.72Å; F31-F140 HydrophobicContact CZ-CZ 3.72Å
32E98.7Very high98.2Very high9 Ų936 Ų364%0.04219%0.194CC..  trans-117.1124.4178.517349.4-127.300109.5A10 S34 D36 I104 Q105 F106 K107 T108A10-E32 HydrophobicContact CB-CB 3.76Å; A10-E32 HydrophobicContact CB-CG 3.94Å; A10-E32 PolarHBondContact N-OE2 2.88Å; E32-S34 VanDerWaalsContact C-N 3.31Å; E32-S34 PolarHBondContact O-N 3.24Å; E32-S34 VanDerWaalsContact OE1-CB 3.27Å; E32-S34 WeakPolarHBondContact OE1-CB 3.31Å; E32-S34 PolarHBondContact OE1-N 2.77Å; E32-S34 PolarHBondContact OE1-OG 3.41Å; E32-D36 WeakPolarHBondContact CG-O 3.3Å; E32-I104 HydrophobicContact CB-CG2 3.96Å; E32-Q105 PolarHBondContact N-O 3.28Å; E32-F106 HydrophobicContact CB-CD1 3.96Å; E32-F106 HydrophobicContact CB-CE1 4.36Å; E32-F106 HydrophobicContact CG-CD1 3.79Å; E32-F106 HydrophobicContact CG-CE1 4.14Å; E32-F106 CarbonylContact O-C 3.46Å; E32-F106 VanDerWaalsContact O-C 3.28Å; E32-F106 WeakPolarHBondContact O-CA 3.21Å; E32-K107 PolarHBondContact O-N 3.24Å; E32-T108 CarbonylContact C-O 3.59Å; E32-T108 PolarHBondContact O-N 3.28Å
33K97.6Very high98.2Very high73 Ų7335.8 Ų35.832%0.31719%0.191SC..SBendtrans-70.1-28.4-177.465.2176.1-74.2169.60113.1E49 R51 K107 F109K33-E49 WeakPolarHBondContact CE-O 3.4Å; K33-E49 PolarHBondContact NZ-O 3.29Å; K33-R51 HydrophobicContact CD-CG 3.68Å; K33-R51 HydrophobicContact CG-CG 4.05Å; K33-K107 WeakPolarHBondContact O-CA 3.35Å; K33-F109 HydrophobicContact CB-CB 4.45Å; K33-F109 HydrophobicContact CB-CD2 4.32Å
34S97.5Very high98.2Very high7 Ų733.4 Ų33.45%0.04918%0.183CC..SBendtrans-90.5-174.7176.873.10000112.1E32 D36 F106 K107E32-S34 VanDerWaalsContact C-N 3.31Å; E32-S34 PolarHBondContact O-N 3.24Å; E32-S34 VanDerWaalsContact OE1-CB 3.27Å; E32-S34 WeakPolarHBondContact OE1-CB 3.31Å; E32-S34 PolarHBondContact OE1-N 2.77Å; E32-S34 PolarHBondContact OE1-OG 3.41Å; S34-D36 PolarHBondContact OG-O 2.92Å; S34-F106 WeakPolarHBondContact O-CB 3.4Å; S34-K107 PolarHBondContact O-N 3.01Å
35N97.4Very high98.2Very high101 Ų10136.8 Ų36.854%0.5420%0.202SC..SBendtrans-95.89.3-178.766.1-7.8000113.9K107N35-K107 HydrophobicContact CB-CG 4.36Å
36D98.3Very high98.2Very high46 Ų4641.5 Ų41.525%0.24621%0.21CC..SBendtrans-157.9167.1-173.4-153.5-13.8000112.3E32 S34 K42 F106E32-D36 WeakPolarHBondContact CG-O 3.3Å; S34-D36 PolarHBondContact OG-O 2.92Å; D36-K42 HydrophobicContact CB-CD 3.76Å; D36-K42 WeakPolarHBondContact OD2-CD 3.24Å; D36-K42 WeakPolarHBondContact OD2-CE 3.48Å; D36-K42 IonicContact OD2-NZ 2.65Å; D36-K42 PolarHBondContact OD2-NZ 2.84Å; D36-F106 VanDerWaalsContact C-CE1 3.45Å
37I98.7Very high98.2Very high2 Ų242.7 Ų42.71%0.0122%0.221CC..SBendtrans-88.8174.1178.964.9173.1000112.3A10 L15 G39 Q88 I91 I92 A95 L101 I104 F106A10-I37 HydrophobicContact CB-CB 4.47Å; A10-I37 HydrophobicContact CB-CG2 4.04Å; A10-I37 WeakPolarHBondContact O-CA 3.39Å; L15-I37 HydrophobicContact CD1-CB 4.43Å; L15-I37 HydrophobicContact CD1-CD1 4.2Å; L15-I37 HydrophobicContact CD2-CB 4.46Å; L15-I37 HydrophobicContact CD2-CG2 4.26Å; I37-G39 VanDerWaalsContact C-N 3.33Å; I37-G39 PolarHBondContact O-N 3.45Å; I37-Q88 PolarHBondContact O-NE2 2.94Å; I37-I91 HydrophobicContact CD1-CG2 4.08Å; I37-I91 HydrophobicContact CG1-CG2 4.34Å; I37-I92 HydrophobicContact CD1-CG1 4.27Å; I37-I92 HydrophobicContact CG1-CG1 4.44Å; I37-A95 HydrophobicContact CD1-CB 3.43Å; I37-A95 VanDerWaalsContact CD1-CB 3.43Å; I37-L101 HydrophobicContact CD1-CD2 4.13Å; I37-L101 HydrophobicContact CG2-CD2 4Å; I37-I104 HydrophobicContact CG2-CD1 3.57Å; I37-F106 HydrophobicContact CG2-CE1 3.79Å; I37-F106 HydrophobicContact CG2-CZ 3.71Å
38G98.2Very high98.1Very high1 Ų142.9 Ų42.91%0.0122%0.222CC..BIsolated β-bridgetrans93.9-21.6171.400000114.2A10 L40 W41A10-G38 PolarHBondContact O-N 3.31Å; G38-L40 PolarHBondContact O-N 2.9Å; G38-L40 VanDerWaalsContact O-N 3.09Å; G38-W41 PolarHBondContact O-N 3.2Å
39G98.2Very high97.9Very high15 Ų1549.3 Ų49.316%0.15525%0.252CS..G310 helixtrans59.4-113.5172.800000111.3I37 W41 K42I37-G39 VanDerWaalsContact C-N 3.33Å; I37-G39 PolarHBondContact O-N 3.45Å; G39-W41 PolarHBondContact O-N 2.9Å; G39-K42 PolarHBondContact O-N 2.89Å
40L98Very high97.7Very high53 Ų5348.6 Ų48.628%0.27725%0.251SS..G310 helixtrans-54.8-35.5-178.9-178.7147.4000113.5G38 K42 A52 I54 H150G38-L40 PolarHBondContact O-N 2.9Å; G38-L40 VanDerWaalsContact O-N 3.09Å; L40-K42 VanDerWaalsContact C-N 3.31Å; L40-K42 PolarHBondContact O-N 2.87Å; L40-A52 HydrophobicContact CB-CB 3.89Å; L40-A52 HydrophobicContact CD1-CB 3.89Å; L40-A52 HydrophobicContact CG-CB 4.07Å; L40-I54 HydrophobicContact CD1-CG2 4.41Å; L40-I54 HydrophobicContact CD2-CG2 3.67Å; L40-I54 HydrophobicContact CG-CG2 3.65Å; L40-I54 WeakPolarHBondContact O-CD1 3.38Å; L40-I54 WeakPolarHBondContact O-CG1 3.4Å; L40-I54 WeakPolarHBondContact O-CG2 3.36Å; L40-H150 HydrophobicContact CD1-CB 4.19Å
41W98.6Very high97.6Very high40 Ų4049.5 Ų49.515%0.15225%0.254CS..G310 helixtrans-79.3-12.7-174.2-69.7113000114.3G38 G39 F43 V58 N84 I87 I91G38-W41 PolarHBondContact O-N 3.2Å; G39-W41 PolarHBondContact O-N 2.9Å; W41-F43 PolarHBondContact O-N 2.81Å; W41-V58 HydrophobicContact CZ3-CG1 3.98Å; W41-N84 HydrophobicContact CE3-CB 4.01Å; W41-N84 HydrophobicContact CZ3-CB 4.33Å; W41-I87 HydrophobicContact CB-CG2 4.21Å; W41-I87 HydrophobicContact CD2-CB 4.09Å; W41-I87 HydrophobicContact CD2-CD1 4.09Å; W41-I87 HydrophobicContact CD2-CG2 3.65Å; W41-I87 HydrophobicContact CE3-CB 4.03Å; W41-I87 HydrophobicContact CE3-CD1 3.65Å; W41-I87 HydrophobicContact CE3-CG1 4.39Å; W41-I87 HydrophobicContact CE3-CG2 4.11Å; W41-I87 HydrophobicContact CG-CB 4.37Å; W41-I87 HydrophobicContact CG-CG2 3.69Å; W41-I87 HydrophobicContact CH2-CD1 3.47Å; W41-I87 VanDerWaalsContact CH2-CD1 3.47Å; W41-I87 HydrophobicContact CZ2-CD1 3.92Å; W41-I87 HydrophobicContact CZ3-CD1 3.33Å; W41-I87 HydrophobicContact CZ3-CG1 4.46Å; W41-I91 HydrophobicContact CB-CD1 3.77Å; W41-I91 HydrophobicContact CG-CD1 3.94Å
42K98.3Very high97.5Very high59 Ų5950 Ų5026%0.25726%0.261SS..SBendtrans-86.699.5171.4-176.5177.3173.4175.90109.1D36 G39 L40 Q88D36-K42 HydrophobicContact CB-CD 3.76Å; D36-K42 WeakPolarHBondContact OD2-CD 3.24Å; D36-K42 WeakPolarHBondContact OD2-CE 3.48Å; D36-K42 IonicContact OD2-NZ 2.65Å; D36-K42 PolarHBondContact OD2-NZ 2.84Å; G39-K42 PolarHBondContact O-N 2.89Å; L40-K42 VanDerWaalsContact C-N 3.31Å; L40-K42 PolarHBondContact O-N 2.87Å; K42-Q88 HydrophobicContact CB-CG 4.45Å
43F98.5Very high97.5Very high47 Ų4750 Ų5021%0.20626%0.262CS..  trans-59.1143173.5174.7-95.1000111.7W41 D45 I54 K56 K177W41-F43 PolarHBondContact O-N 2.81Å; F43-D45 WeakPolarHBondContact CE1-OD1 3.39Å; F43-I54 HydrophobicContact CB-CD1 3.99Å; F43-I54 HydrophobicContact CB-CG1 4.29Å; F43-I54 HydrophobicContact CD2-CG1 4.2Å; F43-I54 WeakPolarHBondContact CD2-O 3.34Å; F43-K56 HydrophobicContact CD2-CB 4.36Å; F43-K56 HydrophobicContact CE1-CB 4.5Å; F43-K56 HydrophobicContact CE1-CG 4.38Å; F43-K56 VanDerWaalsContact CE2-CA 3.44Å; F43-K56 HydrophobicContact CE2-CB 3.74Å; F43-K56 HydrophobicContact CE2-CG 4.42Å; F43-K56 HydrophobicContact CZ-CB 3.82Å; F43-K56 HydrophobicContact CZ-CD 4.44Å; F43-K56 HydrophobicContact CZ-CG 4.17Å; F43-K177 HydrophobicContact CE2-CD 3.79Å; F43-K177 HydrophobicContact CZ-CD 4.18Å
44S97.8Very high97.5Very high29 Ų2947.2 Ų47.220%0.20325%0.25CS..  trans-140.2150.1169.760.80000109.2H46 K177S44-H46 PolarHBondContact O-N 3.34Å; S44-H46 PolarHBondContact OG-O 2.81Å; S44-K177 WeakPolarHBondContact O-CE 3.31Å; S44-K177 PolarHBondContact O-NZ 3.43Å
45D97.6Very high97.5Very high102 Ų10247.7 Ų47.755%0.54525%0.251SS..SBendtrans-68.1-19.4-178-58.8-60.7000113.3F43 K177F43-D45 WeakPolarHBondContact CE1-OD1 3.39Å; D45-K177 WeakPolarHBondContact O-CG 3.32Å
46H97Very high97.6Very high152 Ų15247.5 Ų47.570%0.70425%0.245SC*.SBendtrans-128.8142.8-178.5-57-52.3000111.4S44 E48S44-H46 PolarHBondContact O-N 3.34Å; S44-H46 PolarHBondContact OG-O 2.81Å; H46-E48 PolarHBondContact O-N 2.79Å
47A97.3Very high97.6Very high36 Ų3646.9 Ų46.930%0.29825%0.245SC..PPolyproline II helixtrans-69.7122.1173.200000109.8R174A47-R174 HydrophobicContact CB-CG 4.35Å
48E96.5Very high97.6Very high80 Ų8047.6 Ų47.637%0.37425%0.249SC..PPolyproline II helixtrans-93.9130.4176.3-68.1170.3-125.700110.1H46 G50 R51 R174H46-E48 PolarHBondContact O-N 2.79Å; E48-G50 PolarHBondContact O-N 3.15Å; E48-R51 HydrophobicContact CB-CB 4.26Å; E48-R51 HydrophobicContact CB-CG 4.46Å; E48-R51 PolarHBondContact O-N 3.38Å; E48-R51 IonicContact OE1-CZ 2.91Å; E48-R51 IonicContact OE1-NH1 2.81Å; E48-R51 PolarHBondContact OE1-NH1 3.26Å; E48-R51 WeakPolarHBondContact OE2-CD 3.25Å; E48-R51 IonicContact OE2-CZ 2.65Å; E48-R51 IonicContact OE2-NE 3.98Å; E48-R51 IonicContact OE2-NH1 3.77Å; E48-R51 PolarHBondContact OE2-NH1 2.89Å; E48-R174 PolarHBondContact O-NH2 3.03Å
49E94.8Very high97.6Very high140 Ų14052.1 Ų52.165%0.65427%0.268SS*.THydrogen-bonded Turntrans-56.1138-178.3-173.747.3-12000111.5K33 R51K33-E49 WeakPolarHBondContact CE-O 3.4Å; K33-E49 PolarHBondContact NZ-O 3.29Å; E49-R51 PolarHBondContact O-N 2.9Å
50G94.2Very high97.6Very high18 Ų1851.4 Ų51.419%0.18626%0.261CS..THydrogen-bonded Turntrans61.817.1-175.700000115.9E48E48-G50 PolarHBondContact O-N 3.15Å
51R96.7Very high97.7Very high19 Ų1951 Ų517%0.07226%0.259CS..SBendtrans-123.7150.4167.9-66-176.968.7-147.3-10.2110.4K33 E48 E49 R174K33-R51 HydrophobicContact CD-CG 3.68Å; K33-R51 HydrophobicContact CG-CG 4.05Å; E48-R51 HydrophobicContact CB-CB 4.26Å; E48-R51 HydrophobicContact CB-CG 4.46Å; E48-R51 PolarHBondContact O-N 3.38Å; E48-R51 IonicContact OE1-CZ 2.91Å; E48-R51 IonicContact OE1-NH1 2.81Å; E48-R51 PolarHBondContact OE1-NH1 3.26Å; E48-R51 WeakPolarHBondContact OE2-CD 3.25Å; E48-R51 IonicContact OE2-CZ 2.65Å; E48-R51 IonicContact OE2-NE 3.98Å; E48-R51 IonicContact OE2-NH1 3.77Å; E48-R51 PolarHBondContact OE2-NH1 2.89Å; E49-R51 PolarHBondContact O-N 2.9Å; R51-R174 PolarHBondContact O-NH1 2.92Å; R51-R174 PolarHBondContact O-NH2 3.16Å
52A97.2Very high97.7Very high22 Ų2249.8 Ų49.818%0.18226%0.256CS..  trans-63.3151.2172.200000110.5L40 H150 V151L40-A52 HydrophobicContact CB-CB 3.89Å; L40-A52 HydrophobicContact CD1-CB 3.89Å; L40-A52 HydrophobicContact CG-CB 4.07Å; A52-H150 WeakPolarHBondContact CA-O 3.44Å; A52-H150 VanDerWaalsContact CB-O 3.26Å; A52-H150 WeakPolarHBondContact CB-O 3.38Å; A52-V151 HydrophobicContact CB-CG2 4.29Å
53S98.4Very high97.7Very high8 Ų847 Ų476%0.05624%0.244CC..  trans-129.4128.7179.3179.90000109.2R174 K177S53-R174 VanDerWaalsContact CB-O 3.25Å; S53-R174 WeakPolarHBondContact CB-O 3.47Å; S53-R174 PolarHBondContact OG-O 3.25Å; S53-K177 WeakPolarHBondContact OG-CE 3.5Å; S53-K177 PolarHBondContact OG-NZ 3.09Å
54I98.3Very high97.7Very high15 Ų1544.7 Ų44.78%0.07723%0.234CC..  trans-114.3153.9176.656.3162.3000110.7L40 F43 V58 N84 K177L40-I54 HydrophobicContact CD1-CG2 4.41Å; L40-I54 HydrophobicContact CD2-CG2 3.67Å; L40-I54 HydrophobicContact CG-CG2 3.65Å; L40-I54 WeakPolarHBondContact O-CD1 3.38Å; L40-I54 WeakPolarHBondContact O-CG1 3.4Å; L40-I54 WeakPolarHBondContact O-CG2 3.36Å; F43-I54 HydrophobicContact CB-CD1 3.99Å; F43-I54 HydrophobicContact CB-CG1 4.29Å; F43-I54 HydrophobicContact CD2-CG1 4.2Å; F43-I54 WeakPolarHBondContact CD2-O 3.34Å; I54-V58 HydrophobicContact CB-CG2 4.11Å; I54-N84 HydrophobicContact CD1-CB 3.67Å; I54-K177 PolarHBondContact O-NZ 2.92Å
55Y98.5Very high97.7Very high17 Ų1743.3 Ų43.37%0.06723%0.225CC..  trans-83.4159.6169.646.7-86.4000111.3S57 V58 Y176 D198 I199Y55-S57 VanDerWaalsContact C-N 3.3Å; Y55-S57 PolarHBondContact O-N 2.83Å; Y55-V58 HydrophobicContact CD1-CG2 3.97Å; Y55-V58 HydrophobicContact CD2-CG2 3.49Å; Y55-V58 VanDerWaalsContact CD2-CG2 3.49Å; Y55-V58 HydrophobicContact CE1-CG2 3.82Å; Y55-V58 HydrophobicContact CE2-CB 4.34Å; Y55-V58 HydrophobicContact CE2-CG2 3.32Å; Y55-V58 HydrophobicContact CG-CG2 3.79Å; Y55-V58 VanDerWaalsContact CZ-CG2 3.49Å; Y55-V58 WeakPolarHBondContact O-CG2 3.49Å; Y55-V58 PolarHBondContact O-N 2.95Å; Y55-Y176 VanDerWaalsContact CB-CD1 3.45Å; Y55-Y176 HydrophobicContact CD1-CD1 4.19Å; Y55-Y176 HydrophobicContact CD2-CD1 4.49Å; Y55-Y176 HydrophobicContact CD2-CE1 4.42Å; Y55-Y176 AromaticContact CG-CD1 3.82Å; Y55-Y176 HydrophobicContact CG-CD1 3.82Å; Y55-Y176 HydrophobicContact CG-CE1 4.17Å; Y55-D198 HydrophobicContact CE2-CB 3.92Å; Y55-D198 VanDerWaalsContact OH-CB 3.27Å; Y55-D198 WeakPolarHBondContact OH-CB 3.48Å; Y55-D198 PolarHBondContact OH-OD2 2.96Å; Y55-I199 HydrophobicContact CD1-CD1 4.45Å; Y55-I199 HydrophobicContact CD1-CG1 4.42Å; Y55-I199 HydrophobicContact CE1-CD1 4.49Å; Y55-I199 HydrophobicContact CE1-CG1 4.38Å
56K98.4Very high97.8Very high97 Ų9738.7 Ų38.742%0.42220%0.2SC..THydrogen-bonded Turntrans-63.3-36.7-166.3-172.8170-174.5176.30113F43 V58 H83 N84 K177 E178F43-K56 HydrophobicContact CD2-CB 4.36Å; F43-K56 HydrophobicContact CE1-CB 4.5Å; F43-K56 HydrophobicContact CE1-CG 4.38Å; F43-K56 VanDerWaalsContact CE2-CA 3.44Å; F43-K56 HydrophobicContact CE2-CB 3.74Å; F43-K56 HydrophobicContact CE2-CG 4.42Å; F43-K56 HydrophobicContact CZ-CB 3.82Å; F43-K56 HydrophobicContact CZ-CD 4.44Å; F43-K56 HydrophobicContact CZ-CG 4.17Å; K56-V58 PolarHBondContact O-N 3.28Å; K56-H83 PolarHBondContact O-CE1 2.72Å; K56-H83 PolarHBondContact O-NE2 2.96Å; K56-N84 PolarHBondContact O-ND2 3.22Å; K56-K177 WeakPolarHBondContact CB-O 3.33Å; K56-K177 PolarHBondContact N-O 2.65Å; K56-E178 HydrophobicContact CB-CG 4.19Å; K56-E178 HydrophobicContact CD-CG 3.89Å; K56-E178 WeakPolarHBondContact CD-OE1 3.21Å; K56-E178 WeakPolarHBondContact CE-OE1 3.21Å; K56-E178 IonicContact NZ-OE1 3.84Å; K56-E178 PolarHBondContact NZ-OE1 3.26Å
57S98.4Very high97.9Very high33 Ų3331.8 Ų31.823%0.23117%0.168CC..THydrogen-bonded Turntrans-88.911.6-173.253.50000114.9Y55 F59 E202Y55-S57 VanDerWaalsContact C-N 3.3Å; Y55-S57 PolarHBondContact O-N 2.83Å; S57-F59 VanDerWaalsContact O-CD2 3.24Å; S57-F59 WeakPolarHBondContact O-CD2 3.28Å; S57-F59 PolarHBondContact O-N 2.99Å; S57-F59 VanDerWaalsContact O-N 3.16Å; S57-E202 WeakPolarHBondContact CB-OE2 3.13Å; S57-E202 VanDerWaalsContact OG-CD 3.25Å; S57-E202 PolarHBondContact OG-OE1 3.09Å; S57-E202 PolarHBondContact OG-OE2 3.43Å
58V98.7Very high98Very high16 Ų1630.1 Ų30.110%0.09715%0.154CC..  trans-59.4122.9178.3173.10000110.6W41 I54 Y55 K56 N84W41-V58 HydrophobicContact CZ3-CG1 3.98Å; I54-V58 HydrophobicContact CB-CG2 4.11Å; Y55-V58 HydrophobicContact CD1-CG2 3.97Å; Y55-V58 HydrophobicContact CD2-CG2 3.49Å; Y55-V58 VanDerWaalsContact CD2-CG2 3.49Å; Y55-V58 HydrophobicContact CE1-CG2 3.82Å; Y55-V58 HydrophobicContact CE2-CB 4.34Å; Y55-V58 HydrophobicContact CE2-CG2 3.32Å; Y55-V58 HydrophobicContact CG-CG2 3.79Å; Y55-V58 VanDerWaalsContact CZ-CG2 3.49Å; Y55-V58 WeakPolarHBondContact O-CG2 3.49Å; Y55-V58 PolarHBondContact O-N 2.95Å; K56-V58 PolarHBondContact O-N 3.28Å; V58-N84 HydrophobicContact CB-CB 4.43Å; V58-N84 PolarHBondContact O-N 2.86Å; V58-N84 PolarHBondContact O-ND2 2.8Å
59F98.8Very high98.1Very high96 Ų9626.3 Ų26.342%0.42114%0.136SC..BIsolated β-bridgetrans-107.8150.6163.7-78.4-100.9000110.5S57 N61 M82 H83S57-F59 VanDerWaalsContact O-CD2 3.24Å; S57-F59 WeakPolarHBondContact O-CD2 3.28Å; S57-F59 PolarHBondContact O-N 2.99Å; S57-F59 VanDerWaalsContact O-N 3.16Å; F59-N61 PolarHBondContact O-N 3.35Å; F59-M82 CarbonylContact C-O 3.56Å; F59-M82 VanDerWaalsContact CA-O 3.24Å; F59-M82 WeakPolarHBondContact CA-O 3.33Å; F59-M82 VanDerWaalsContact CD1-C 3.45Å; F59-H83 HydrophobicContact CD1-CB 4.15Å; F59-H83 HydrophobicContact CE1-CB 3.75Å; F59-H83 HydrophobicContact CE2-CB 4.45Å; F59-H83 AromaticContact CE2-CD2 3.76Å; F59-H83 HydrophobicContact CZ-CB 3.9Å; F59-H83 AromaticContact CZ-CD2 3.91Å
60S98.6Very high98.3Very high0 Ų019.6 Ų19.60%011%0.105CC..  trans-55.4140.217174.10000110.9S62 F81 M82 R223S60-S62 WeakPolarHBondContact CB-O 3.24Å; S60-S62 PolarHBondContact OG-O 2.78Å; S60-F81 WeakPolarHBondContact O-CD1 3.49Å; S60-F81 WeakPolarHBondContact OG-CA 3.45Å; S60-M82 PolarHBondContact N-O 2.62Å; S60-M82 PolarHBondContact OG-N 3.35Å; S60-R223 PolarHBondContact O-NE 3.19Å
61N98.5Very high98.5Very high46 Ų4619.4 Ų19.425%0.24610%0.099CC..SBendtrans-97.6-8.1169.561.9-15.6000111.9F59 W231 F284F59-N61 PolarHBondContact O-N 3.35Å; N61-W231 PolarHBondContact O-NE1 3.32Å; N61-F284 HydrophobicContact CB-CB 3.9Å; N61-F284 HydrophobicContact CB-CD2 4.11Å; N61-F284 HydrophobicContact CB-CG 4.16Å
62S98.6Very high98.6Very high13 Ų1320.5 Ų20.59%0.09111%0.105CC..SBendtrans-102.7150.5165.6-51.60000110.7S60 F81 D232S60-S62 WeakPolarHBondContact CB-O 3.24Å; S60-S62 PolarHBondContact OG-O 2.78Å; S62-F81 WeakPolarHBondContact O-CD1 3.39Å; S62-D232 VanDerWaalsContact CA-OD2 3.26Å; S62-D232 WeakPolarHBondContact CA-OD2 3.48Å
63S98.7Very high98.6Very high0 Ų021 Ų210%011%0.107CC..  trans-82.4153.3-17968.10000112.6E65 M66 M67 N80 D232 M233S63-E65 VanDerWaalsContact C-N 3.29Å; S63-E65 PolarHBondContact O-N 2.61Å; S63-M66 CarbonylContact O-C 3.42Å; S63-M66 WeakPolarHBondContact O-CA 3.24Å; S63-M66 PolarHBondContact O-N 2.97Å; S63-M66 VanDerWaalsContact OG-CG 3.23Å; S63-M66 WeakPolarHBondContact OG-CG 3.35Å; S63-M67 VanDerWaalsContact O-CG 3.3Å; S63-M67 WeakPolarHBondContact O-CG 3.41Å; S63-M67 PolarHBondContact O-N 2.8Å; S63-N80 CarbonylContact C-O 3.56Å; S63-N80 WeakPolarHBondContact CA-O 3.44Å; S63-D232 WeakPolarHBondContact CB-OD1 3.42Å; S63-D232 PolarHBondContact N-OD2 3.11Å; S63-D232 VanDerWaalsContact OG-CG 3.27Å; S63-D232 PolarHBondContact OG-OD1 3.09Å; S63-D232 PolarHBondContact OG-OD2 2.88Å; S63-M233 WeakPolarHBondContact OG-CG 3.43Å
64K98.6Very high98.7Very high0 Ų020.8 Ų20.80%011%0.105CC..G310 helixtrans-54.4-42.1-174.974.8178.8-176.2173.20113M66 M67 F74 D76 F78 N80 M82 R492K64-M66 PolarHBondContact O-N 2.82Å; K64-M67 PolarHBondContact O-N 2.83Å; K64-F74 HydrophobicContact CB-CB 4.23Å; K64-F74 HydrophobicContact CB-CD2 3.8Å; K64-F74 HydrophobicContact CB-CE2 4.43Å; K64-F74 HydrophobicContact CB-CG 4.11Å; K64-F74 WeakPolarHBondContact O-CD2 3.19Å; K64-F74 WeakPolarHBondContact O-CE2 3.21Å; K64-D76 PolarHBondContact NZ-O 2.87Å; K64-F78 HydrophobicContact CD-CB 4.39Å; K64-F78 WeakPolarHBondContact CD-O 3.4Å; K64-F78 PolarHBondContact NZ-O 3.46Å; K64-N80 PolarHBondContact N-O 3.4Å; K64-M82 HydrophobicContact CB-CE 3.98Å; K64-M82 HydrophobicContact CB-SD 4.38Å; K64-R492 WeakPolarHBondContact CE-O 3.37Å; K64-R492 PolarHBondContact NZ-O 2.78Å
65E98.8Very high98.7Very high0 Ų022.7 Ų22.70%012%0.118CC..G310 helixtrans-74.6-9.6179.6-63-60.5133.800113.2S63 M233 S467 P468 Y469 Q489 R492 S493S63-E65 VanDerWaalsContact C-N 3.29Å; S63-E65 PolarHBondContact O-N 2.61Å; E65-M233 HydrophobicContact CB-CE 4.17Å; E65-M233 HydrophobicContact CB-SD 4.27Å; E65-M233 HydrophobicContact CG-CE 4.44Å; E65-S467 WeakPolarHBondContact O-CB 3.49Å; E65-P468 WeakPolarHBondContact O-CD 3.46Å; E65-Y469 VanDerWaalsContact CD-OH 3.32Å; E65-Y469 VanDerWaalsContact OE2-CE2 3.27Å; E65-Y469 WeakPolarHBondContact OE2-CE2 3.4Å; E65-Y469 VanDerWaalsContact OE2-CZ 3.31Å; E65-Y469 PolarHBondContact OE2-OH 3.42Å; E65-Q489 HydrophobicContact CG-CB 4.36Å; E65-R492 VanDerWaalsContact OE1-CB 3.28Å; E65-R492 WeakPolarHBondContact OE1-CB 3.29Å; E65-R492 IonicContact OE1-CZ 3.3Å; E65-R492 IonicContact OE1-NE 2.76Å; E65-R492 PolarHBondContact OE1-NE 3.19Å; E65-R492 IonicContact OE1-NH2 2.87Å; E65-R492 IonicContact OE2-CZ 3.91Å; E65-R492 IonicContact OE2-NE 2.79Å; E65-R492 PolarHBondContact OE2-NE 2.7Å; E65-R492 VanDerWaalsContact OE2-NE 3.17Å; E65-R492 IonicContact OE2-NH2 2.8Å; E65-R492 PolarHBondContact OE2-NH2 2.88Å; E65-S493 VanDerWaalsContact CG-OG 3.24Å; E65-S493 WeakPolarHBondContact CG-OG 3.37Å
66M98.8Very high98.6Very high4 Ų425.2 Ų25.22%0.0213%0.133CC..G310 helixtrans-108.1-10179.1-62.6-59.7-67.700113.2S63 K64 D232 M233 V236 P465 C466S63-M66 CarbonylContact O-C 3.42Å; S63-M66 WeakPolarHBondContact O-CA 3.24Å; S63-M66 PolarHBondContact O-N 2.97Å; S63-M66 VanDerWaalsContact OG-CG 3.23Å; S63-M66 WeakPolarHBondContact OG-CG 3.35Å; K64-M66 PolarHBondContact O-N 2.82Å; M66-D232 WeakPolarHBondContact CB-OD2 3.48Å; M66-D232 HydrophobicContact CG-CB 4.28Å; M66-M233 HydrophobicContact CG-CG 3.7Å; M66-M233 HydrophobicContact SD-CG 4.26Å; M66-V236 HydrophobicContact CE-CB 3.95Å; M66-V236 HydrophobicContact CE-CG1 4.14Å; M66-P465 HydrophobicContact SD-CB 3.7Å; M66-C466 WeakPolarHBondContact CE-O 3.29Å
67M98.7Very high98.6Very high8 Ų826 Ų264%0.03914%0.142CC..SBendtrans-124.112.2-173.378.2179.3-7300115.4S63 K64 F74 M82 I87 A377 I379S63-M67 VanDerWaalsContact O-CG 3.3Å; S63-M67 WeakPolarHBondContact O-CG 3.41Å; S63-M67 PolarHBondContact O-N 2.8Å; K64-M67 PolarHBondContact O-N 2.83Å; M67-F74 HydrophobicContact CG-CE2 3.65Å; M67-F74 HydrophobicContact CG-CZ 3.96Å; M67-M82 HydrophobicContact CE-CE 4.27Å; M67-M82 HydrophobicContact CG-CE 4.01Å; M67-M82 HydrophobicContact SD-CE 3.46Å; M67-M82 WeakPolarHBondContact SD-CE 3.41Å; M67-I87 HydrophobicContact CE-CD1 3.73Å; M67-I87 HydrophobicContact CE-CG1 4.39Å; M67-A377 HydrophobicContact CB-CB 3.4Å; M67-I379 HydrophobicContact CE-CD1 4.35Å; M67-I379 VanDerWaalsContact O-CB 3.27Å; M67-I379 WeakPolarHBondContact O-CB 3.39Å; M67-I379 WeakPolarHBondContact O-CD1 3.14Å; M67-I379 WeakPolarHBondContact O-CG2 3.44Å
68C98.8Very high98.6Very high0 Ų024.7 Ų24.70%013%0.132CC..SBendtrans-82.4161.2175.854.80000112.3F74 P468 Y469C68-F74 HydrophobicContact CB-CD2 3.7Å; C68-F74 HydrophobicContact CB-CE2 3.7Å; C68-P468 WeakPolarHBondContact O-CB 3.26Å; C68-P468 WeakPolarHBondContact O-CG 3.42Å; C68-Y469 WeakPolarHBondContact SG-CE1 3.37Å; C68-Y469 VanDerWaalsContact SG-CZ 3.58Å; C68-Y469 PolarHBondContact SG-OH 3.14Å
69F98.8Very high98.6Very high0 Ų026.6 Ų26.60%014%0.144CC..BIsolated β-bridgetrans-62.5135.7159.3-74.6-72.8000109A16 D71 F72 Y90 F94 I379 D383A16-F69 HydrophobicContact CB-CE1 3.9Å; A16-F69 HydrophobicContact CB-CZ 4.48Å; F69-D71 PolarHBondContact O-N 2.76Å; F69-F72 HydrophobicContact CB-CB 4.19Å; F69-F72 CarbonylContact O-C 3.58Å; F69-F72 PolarHBondContact O-N 3.02Å; F69-Y90 AromaticContact CD2-CE1 3.91Å; F69-Y90 HydrophobicContact CD2-CE1 3.91Å; F69-Y90 HydrophobicContact CE2-CE1 4.37Å; F69-Y90 PolarHBondContact N-OH 2.87Å; F69-F94 HydrophobicContact CB-CD2 4.3Å; F69-F94 HydrophobicContact CB-CE2 3.95Å; F69-F94 HydrophobicContact CD1-CE2 4.06Å; F69-F94 AromaticContact CD1-CZ 3.93Å; F69-F94 HydrophobicContact CD1-CZ 3.93Å; F69-F94 HydrophobicContact CD2-CB 4.4Å; F69-F94 AromaticContact CD2-CD1 3.94Å; F69-F94 HydrophobicContact CD2-CD1 3.94Å; F69-F94 AromaticContact CD2-CD2 3.44Å; F69-F94 HydrophobicContact CD2-CD2 3.44Å; F69-F94 VanDerWaalsContact CD2-CD2 3.44Å; F69-F94 AromaticContact CD2-CE1 3.98Å; F69-F94 HydrophobicContact CD2-CE1 3.98Å; F69-F94 AromaticContact CD2-CE2 3.47Å; F69-F94 HydrophobicContact CD2-CE2 3.47Å; F69-F94 VanDerWaalsContact CD2-CE2 3.47Å; F69-F94 AromaticContact CD2-CG 3.66Å; F69-F94 HydrophobicContact CD2-CG 3.66Å; F69-F94 AromaticContact CD2-CZ 3.73Å; F69-F94 HydrophobicContact CD2-CZ 3.73Å; F69-F94 HydrophobicContact CE1-CE1 4.19Å; F69-F94 HydrophobicContact CE1-CE2 4.46Å; F69-F94 AromaticContact CE1-CZ 3.9Å; F69-F94 HydrophobicContact CE1-CZ 3.9Å; F69-F94 HydrophobicContact CE2-CB 4.46Å; F69-F94 AromaticContact CE2-CD1 3.5Å; F69-F94 HydrophobicContact CE2-CD1 3.5Å; F69-F94 AromaticContact CE2-CD2 3.92Å; F69-F94 HydrophobicContact CE2-CD2 3.92Å; F69-F94 AromaticContact CE2-CE1 3.51Å; F69-F94 HydrophobicContact CE2-CE1 3.51Å; F69-F94 AromaticContact CE2-CE2 3.92Å; F69-F94 HydrophobicContact CE2-CE2 3.92Å; F69-F94 AromaticContact CE2-CG 3.69Å; F69-F94 HydrophobicContact CE2-CG 3.69Å; F69-F94 AromaticContact CE2-CZ 3.7Å; F69-F94 HydrophobicContact CE2-CZ 3.7Å; F69-F94 AromaticContact CG-CD2 3.96Å; F69-F94 HydrophobicContact CG-CD2 3.96Å; F69-F94 HydrophobicContact CG-CE1 4.5Å; F69-F94 AromaticContact CG-CE2 3.55Å; F69-F94 HydrophobicContact CG-CE2 3.55Å; F69-F94 AromaticContact CG-CZ 3.84Å; F69-F94 HydrophobicContact CG-CZ 3.84Å; F69-F94 HydrophobicContact CZ-CD1 4.07Å; F69-F94 AromaticContact CZ-CE1 3.63Å; F69-F94 HydrophobicContact CZ-CE1 3.63Å; F69-F94 HydrophobicContact CZ-CE2 4.39Å; F69-F94 AromaticContact CZ-CZ 3.79Å; F69-F94 HydrophobicContact CZ-CZ 3.79Å; F69-I379 HydrophobicContact CB-CG2 4.42Å; F69-I379 HydrophobicContact CD1-CG2 3.78Å; F69-I379 HydrophobicContact CD2-CG2 3.8Å; F69-I379 HydrophobicContact CE1-CG2 3.9Å; F69-I379 HydrophobicContact CE2-CG2 3.92Å; F69-I379 HydrophobicContact CG-CG2 3.74Å; F69-I379 HydrophobicContact CZ-CG2 3.98Å; F69-D383 HydrophobicContact CD1-CB 4.12Å; F69-D383 HydrophobicContact CE1-CB 4.44Å
70P98.7Very high98.6Very high0 Ų022.5 Ų22.50%013%0.126CC..THydrogen-bonded Turntrans-55.4-22.5-173.5-32.338000116.8D383 P468 Y469 R472 W479P70-D383 WeakPolarHBondContact CG-OD2 3.44Å; P70-P468 HydrophobicContact CB-CB 4.29Å; P70-P468 VanDerWaalsContact CB-O 3.24Å; P70-P468 WeakPolarHBondContact CB-O 3.42Å; P70-P468 HydrophobicContact CG-CB 3.92Å; P70-P468 WeakPolarHBondContact CG-O 3.37Å; P70-Y469 WeakPolarHBondContact O-CD1 3.41Å; P70-R472 HydrophobicContact CB-CB 4Å; P70-R472 HydrophobicContact CB-CG 3.7Å; P70-R472 HydrophobicContact CG-CG 4.46Å; P70-W479 VanDerWaalsContact O-CE3 3.3Å
71D98.7Very high98.6Very high13 Ų1324 Ų247%0.0713%0.133CC..THydrogen-bonded Turntrans-113.714.9-179.765.4-48.5000113.6R19 F69 K98 R472 W479R19-D71 IonicContact CZ-OD1 3.84Å; R19-D71 IonicContact NH1-OD1 2.82Å; R19-D71 PolarHBondContact NH1-OD1 3.21Å; R19-D71 IonicContact NH1-OD2 2.78Å; R19-D71 PolarHBondContact NH1-OD2 3.41Å; R19-D71 IonicContact NH2-OD1 3.64Å; F69-D71 PolarHBondContact O-N 2.76Å; D71-K98 WeakPolarHBondContact OD2-CE 3.36Å; D71-K98 IonicContact OD2-NZ 2.66Å; D71-K98 PolarHBondContact OD2-NZ 3.45Å; D71-R472 IonicContact OD1-NE 3.64Å; D71-W479 HydrophobicContact CB-CB 3.8Å; D71-W479 HydrophobicContact CB-CD2 4.03Å; D71-W479 HydrophobicContact CB-CE3 4.46Å; D71-W479 HydrophobicContact CB-CG 3.71Å
72F98.8Very high98.6Very high42 Ų4221.8 Ų21.818%0.18412%0.121CC..BIsolated β-bridgetrans-149.579-179.3-165.6-112.5000110.7F69 Y90 A93 F94 E97F69-F72 HydrophobicContact CB-CB 4.19Å; F69-F72 CarbonylContact O-C 3.58Å; F69-F72 PolarHBondContact O-N 3.02Å; F72-Y90 HydrophobicContact CD1-CD2 4.15Å; F72-Y90 AromaticContact CD1-CE2 3.37Å; F72-Y90 HydrophobicContact CD1-CE2 3.37Å; F72-Y90 AromaticContact CD1-CZ 3.69Å; F72-Y90 HydrophobicContact CE1-CD2 4Å; F72-Y90 AromaticContact CE1-CE2 3.68Å; F72-Y90 HydrophobicContact CE1-CE2 3.68Å; F72-Y90 HydrophobicContact CG-CE2 4.43Å; F72-Y90 WeakPolarHBondContact O-CE2 3.46Å; F72-Y90 PolarHBondContact O-OH 2.82Å; F72-A93 HydrophobicContact CE1-CB 4.24Å; F72-A93 HydrophobicContact CZ-CB 4.15Å; F72-F94 HydrophobicContact CB-CD2 4.1Å; F72-F94 HydrophobicContact CD1-CB 3.8Å; F72-F94 AromaticContact CD1-CD2 3.81Å; F72-F94 HydrophobicContact CD1-CD2 3.81Å; F72-F94 HydrophobicContact CD1-CG 4.3Å; F72-F94 HydrophobicContact CE1-CB 3.74Å; F72-F94 HydrophobicContact CG-CD2 4.06Å; F72-E97 HydrophobicContact CD2-CG 4.29Å; F72-E97 HydrophobicContact CE2-CB 4.02Å; F72-E97 HydrophobicContact CE2-CG 3.79Å; F72-E97 HydrophobicContact CZ-CB 4.28Å
73P98.7Very high98.6Very high34 Ų3423.6 Ų23.622%0.22113%0.128CC..PPolyproline II helixtrans-56.5154.4176.7-20.730.8000112.4Y469 W479P73-Y469 HydrophobicContact CB-CE1 4.08Å; P73-Y469 HydrophobicContact CG-CE1 3.76Å; P73-W479 HydrophobicContact CG-CH2 3.67Å; P73-W479 HydrophobicContact CG-CZ3 4.16Å
74F98.7Very high98.6Very high3 Ų323.8 Ų23.81%0.01313%0.129CC..PPolyproline II helixtrans-64.7155.8166.7-72.2-87.9000110.7K64 M67 C68 F78 M82 Y90K64-F74 HydrophobicContact CB-CB 4.23Å; K64-F74 HydrophobicContact CB-CD2 3.8Å; K64-F74 HydrophobicContact CB-CE2 4.43Å; K64-F74 HydrophobicContact CB-CG 4.11Å; K64-F74 WeakPolarHBondContact O-CD2 3.19Å; K64-F74 WeakPolarHBondContact O-CE2 3.21Å; M67-F74 HydrophobicContact CG-CE2 3.65Å; M67-F74 HydrophobicContact CG-CZ 3.96Å; C68-F74 HydrophobicContact CB-CD2 3.7Å; C68-F74 HydrophobicContact CB-CE2 3.7Å; F74-F78 HydrophobicContact CB-CD2 4.39Å; F74-F78 AromaticContact CD1-CD2 3.8Å; F74-F78 HydrophobicContact CD1-CD2 3.8Å; F74-F78 HydrophobicContact CD1-CE2 4.17Å; F74-M82 HydrophobicContact CD1-CE 4.01Å; F74-M82 HydrophobicContact CD1-SD 3.52Å; F74-M82 VanDerWaalsContact CD1-SD 3.52Å; F74-M82 HydrophobicContact CD2-CE 4.29Å; F74-M82 HydrophobicContact CE1-CE 3.54Å; F74-M82 HydrophobicContact CE1-SD 3.47Å; F74-M82 WeakPolarHBondContact CE1-SD 3.31Å; F74-M82 HydrophobicContact CE2-CE 3.87Å; F74-M82 HydrophobicContact CG-CE 4.37Å; F74-M82 HydrophobicContact CG-SD 4.14Å; F74-M82 HydrophobicContact CZ-CE 3.49Å; F74-M82 VanDerWaalsContact CZ-CE 3.49Å; F74-M82 HydrophobicContact CZ-SD 4.09Å; F74-Y90 HydrophobicContact CD1-CD1 4.18Å; F74-Y90 AromaticContact CD1-CD2 3.33Å; F74-Y90 HydrophobicContact CD1-CD2 3.33Å; F74-Y90 AromaticContact CD1-CE2 3.88Å; F74-Y90 HydrophobicContact CD1-CE2 3.88Å; F74-Y90 AromaticContact CD1-CG 3.49Å; F74-Y90 HydrophobicContact CD1-CG 3.49Å; F74-Y90 VanDerWaalsContact CD1-CG 3.49Å; F74-Y90 HydrophobicContact CD2-CE2 4.38Å; F74-Y90 VanDerWaalsContact CE1-CB 3.43Å; F74-Y90 AromaticContact CE1-CD1 3.41Å; F74-Y90 HydrophobicContact CE1-CD1 3.41Å; F74-Y90 VanDerWaalsContact CE1-CD1 3.41Å; F74-Y90 AromaticContact CE1-CD2 3.48Å; F74-Y90 HydrophobicContact CE1-CD2 3.48Å; F74-Y90 VanDerWaalsContact CE1-CD2 3.48Å; F74-Y90 AromaticContact CE1-CE1 3.97Å; F74-Y90 HydrophobicContact CE1-CE1 3.97Å; F74-Y90 HydrophobicContact CE1-CE2 4.01Å; F74-Y90 AromaticContact CE1-CG 3.13Å; F74-Y90 HydrophobicContact CE1-CG 3.13Å; F74-Y90 HydrophobicContact CE2-CE1 4.4Å; F74-Y90 HydrophobicContact CE2-CE2 4.48Å; F74-Y90 AromaticContact CG-CD2 3.96Å; F74-Y90 HydrophobicContact CG-CD2 3.96Å; F74-Y90 HydrophobicContact CG-CE2 4.08Å; F74-Y90 HydrophobicContact CG-CG 4.46Å; F74-Y90 AromaticContact CZ-CD1 3.66Å; F74-Y90 HydrophobicContact CZ-CD1 3.66Å; F74-Y90 HydrophobicContact CZ-CD2 4.18Å; F74-Y90 AromaticContact CZ-CE1 3.8Å; F74-Y90 HydrophobicContact CZ-CE1 3.8Å; F74-Y90 HydrophobicContact CZ-CE2 4.29Å; F74-Y90 AromaticContact CZ-CG 3.85Å; F74-Y90 HydrophobicContact CZ-CG 3.85Å
75P98.3Very high98.6Very high54 Ų5426.9 Ų26.935%0.35115%0.151SC..PPolyproline II helixtrans-53.8144.3171.7-26.535.9000112.8D77 F78P75-D77 VanDerWaalsContact CB-OD1 3.23Å; P75-D77 WeakPolarHBondContact CB-OD1 3.45Å; P75-D77 PolarHBondContact O-N 3.36Å; P75-F78 HydrophobicContact CB-CD1 3.65Å; P75-F78 HydrophobicContact CB-CE1 3.92Å; P75-F78 HydrophobicContact CB-CG 4.2Å; P75-F78 HydrophobicContact CG-CD1 3.81Å; P75-F78 HydrophobicContact CG-CE1 3.64Å; P75-F78 HydrophobicContact CG-CE2 4.4Å; P75-F78 HydrophobicContact CG-CG 4.26Å; P75-F78 HydrophobicContact CG-CZ 3.96Å; P75-F78 WeakPolarHBondContact O-CB 2.98Å; P75-F78 PolarHBondContact O-N 2.82Å; P75-F78 VanDerWaalsContact O-N 3.1Å
76D98Very high98.6Very high71 Ų7130 Ų3038%0.3817%0.165SC..THydrogen-bonded Turntrans-52.9-37.8-177.7-9021.3000113.8K64 R492 K495K64-D76 PolarHBondContact NZ-O 2.87Å; D76-R492 WeakPolarHBondContact OD1-CD 3.49Å; D76-R492 VanDerWaalsContact OD1-CG 3.28Å; D76-R492 WeakPolarHBondContact OD1-CG 3.39Å; D76-K495 HydrophobicContact CB-CD 3.95Å; D76-K495 IonicContact OD2-NZ 3.22Å; D76-K495 PolarHBondContact OD2-NZ 3.16Å
77D97.1Very high98.6Very high114 Ų11429.9 Ų29.961%0.6116%0.164SC*.THydrogen-bonded Turntrans-85.5-9.1-175.564.7-43.2000113.8P75P75-D77 VanDerWaalsContact CB-OD1 3.23Å; P75-D77 WeakPolarHBondContact CB-OD1 3.45Å; P75-D77 PolarHBondContact O-N 3.36Å
78F98.4Very high98.6Very high5 Ų530.3 Ų30.32%0.02217%0.166CC..SBendtrans-63.8143.3176.3-87.232000111.1K64 F74 P75 M82 K86 E89 P496K64-F78 HydrophobicContact CD-CB 4.39Å; K64-F78 WeakPolarHBondContact CD-O 3.4Å; K64-F78 PolarHBondContact NZ-O 3.46Å; F74-F78 HydrophobicContact CB-CD2 4.39Å; F74-F78 AromaticContact CD1-CD2 3.8Å; F74-F78 HydrophobicContact CD1-CD2 3.8Å; F74-F78 HydrophobicContact CD1-CE2 4.17Å; P75-F78 HydrophobicContact CB-CD1 3.65Å; P75-F78 HydrophobicContact CB-CE1 3.92Å; P75-F78 HydrophobicContact CB-CG 4.2Å; P75-F78 HydrophobicContact CG-CD1 3.81Å; P75-F78 HydrophobicContact CG-CE1 3.64Å; P75-F78 HydrophobicContact CG-CE2 4.4Å; P75-F78 HydrophobicContact CG-CG 4.26Å; P75-F78 HydrophobicContact CG-CZ 3.96Å; P75-F78 WeakPolarHBondContact O-CB 2.98Å; P75-F78 PolarHBondContact O-N 2.82Å; P75-F78 VanDerWaalsContact O-N 3.1Å; F78-M82 HydrophobicContact CD2-CG 4.45Å; F78-M82 HydrophobicContact CD2-SD 3.67Å; F78-M82 HydrophobicContact CE2-SD 4.43Å; F78-K86 HydrophobicContact CD1-CD 4.35Å; F78-K86 HydrophobicContact CD2-CD 4.28Å; F78-K86 HydrophobicContact CE1-CD 3.91Å; F78-K86 HydrophobicContact CE2-CB 4.25Å; F78-K86 HydrophobicContact CE2-CD 3.82Å; F78-K86 WeakPolarHBondContact CE2-O 3.49Å; F78-K86 HydrophobicContact CZ-CD 3.63Å; F78-E89 HydrophobicContact CZ-CG 4.38Å; F78-P496 WeakPolarHBondContact O-CG 3.28Å
79P98.5Very high98.6Very high55 Ų5534.8 Ų34.836%0.35719%0.187SC..  trans-64.7153.1174.430-35.5000110.6F81 M82P79-F81 VanDerWaalsContact C-N 3.28Å; P79-F81 PolarHBondContact O-N 3.14Å; P79-M82 HydrophobicContact CG-CG 4.07Å; P79-M82 WeakPolarHBondContact O-CG 3.48Å
80N98.7Very high98.6Very high10 Ų1035 Ų355%0.05319%0.188CC..SBendtrans-61.4-37.3179.3-72.5-56.4000112.7S63 K64 P230 S493 M497S63-N80 CarbonylContact C-O 3.56Å; S63-N80 WeakPolarHBondContact CA-O 3.44Å; K64-N80 PolarHBondContact N-O 3.4Å; N80-P230 HydrophobicContact CB-CG 4.09Å; N80-S493 PolarHBondContact ND2-O 2.77Å; N80-S493 WeakPolarHBondContact OD1-CA 3.35Å; N80-S493 PolarHBondContact OD1-O 3.49Å; N80-M497 PolarHBondContact ND2-SD 2.68Å
81F98.8Very high98.6Very high32 Ų3235 Ų3514%0.1419%0.188CC..SBendtrans-116126.8172.8-60.8-85000108.5S60 S62 P79 R223 P230S60-F81 WeakPolarHBondContact O-CD1 3.49Å; S60-F81 WeakPolarHBondContact OG-CA 3.45Å; S62-F81 WeakPolarHBondContact O-CD1 3.39Å; P79-F81 VanDerWaalsContact C-N 3.28Å; P79-F81 PolarHBondContact O-N 3.14Å; F81-R223 HydrophobicContact CD1-CB 4.29Å; F81-R223 HydrophobicContact CD1-CG 3.84Å; F81-R223 HydrophobicContact CD2-CB 3.79Å; F81-R223 HydrophobicContact CD2-CG 4.17Å; F81-R223 HydrophobicContact CE1-CB 4.07Å; F81-R223 HydrophobicContact CE1-CG 3.84Å; F81-R223 HydrophobicContact CE2-CB 3.57Å; F81-R223 HydrophobicContact CE2-CG 4.2Å; F81-R223 WeakPolarHBondContact CE2-O 3.26Å; F81-R223 HydrophobicContact CG-CB 4.15Å; F81-R223 HydrophobicContact CG-CG 3.99Å; F81-R223 HydrophobicContact CZ-CB 3.7Å; F81-R223 HydrophobicContact CZ-CG 4.02Å; F81-P230 HydrophobicContact CE2-CB 3.87Å; F81-P230 HydrophobicContact CE2-CG 4.26Å; F81-P230 HydrophobicContact CZ-CB 3.74Å
82M98.7Very high98.6Very high0 Ų038.1 Ų38.10%020%0.203CC..  trans-113.3137.6-162-67.2167.4-72.500111.4F59 S60 K64 M67 F74 F78 P79 K86 I87F59-M82 CarbonylContact C-O 3.56Å; F59-M82 VanDerWaalsContact CA-O 3.24Å; F59-M82 WeakPolarHBondContact CA-O 3.33Å; F59-M82 VanDerWaalsContact CD1-C 3.45Å; S60-M82 PolarHBondContact N-O 2.62Å; S60-M82 PolarHBondContact OG-N 3.35Å; K64-M82 HydrophobicContact CB-CE 3.98Å; K64-M82 HydrophobicContact CB-SD 4.38Å; M67-M82 HydrophobicContact CE-CE 4.27Å; M67-M82 HydrophobicContact CG-CE 4.01Å; M67-M82 HydrophobicContact SD-CE 3.46Å; M67-M82 WeakPolarHBondContact SD-CE 3.41Å; F74-M82 HydrophobicContact CD1-CE 4.01Å; F74-M82 HydrophobicContact CD1-SD 3.52Å; F74-M82 VanDerWaalsContact CD1-SD 3.52Å; F74-M82 HydrophobicContact CD2-CE 4.29Å; F74-M82 HydrophobicContact CE1-CE 3.54Å; F74-M82 HydrophobicContact CE1-SD 3.47Å; F74-M82 WeakPolarHBondContact CE1-SD 3.31Å; F74-M82 HydrophobicContact CE2-CE 3.87Å; F74-M82 HydrophobicContact CG-CE 4.37Å; F74-M82 HydrophobicContact CG-SD 4.14Å; F74-M82 HydrophobicContact CZ-CE 3.49Å; F74-M82 VanDerWaalsContact CZ-CE 3.49Å; F74-M82 HydrophobicContact CZ-SD 4.09Å; F78-M82 HydrophobicContact CD2-CG 4.45Å; F78-M82 HydrophobicContact CD2-SD 3.67Å; F78-M82 HydrophobicContact CE2-SD 4.43Å; P79-M82 HydrophobicContact CG-CG 4.07Å; P79-M82 WeakPolarHBondContact O-CG 3.48Å; M82-K86 HydrophobicContact CB-CB 4.03Å; M82-K86 HydrophobicContact CG-CB 4.42Å; M82-I87 HydrophobicContact CB-CD1 4.27Å; M82-I87 HydrophobicContact CB-CG1 3.79Å; M82-I87 HydrophobicContact CE-CG1 4.15Å; M82-I87 HydrophobicContact SD-CG1 4.4Å
83H98.8Very high98.6Very high50 Ų5038.2 Ų38.223%0.23121%0.212CC..BIsolated β-bridgetrans-58.7148.4166.7-172.9-97.9000110K56 F59 S85 K86 I87K56-H83 PolarHBondContact O-CE1 2.72Å; K56-H83 PolarHBondContact O-NE2 2.96Å; F59-H83 HydrophobicContact CD1-CB 4.15Å; F59-H83 HydrophobicContact CE1-CB 3.75Å; F59-H83 HydrophobicContact CE2-CB 4.45Å; F59-H83 AromaticContact CE2-CD2 3.76Å; F59-H83 HydrophobicContact CZ-CB 3.9Å; F59-H83 AromaticContact CZ-CD2 3.91Å; H83-S85 PolarHBondContact ND1-N 2.81Å; H83-S85 PolarHBondContact ND1-OG 2.82Å; H83-S85 PolarHBondContact O-N 3.06Å; H83-S85 VanDerWaalsContact O-N 3.09Å; H83-K86 WeakPolarHBondContact O-CB 3.37Å; H83-K86 PolarHBondContact O-N 2.97Å; H83-I87 PolarHBondContact O-N 2.78Å
84N98.6Very high98.6Very high5 Ų536.6 Ų36.63%0.02720%0.201CC..Hα-helixtrans-49.2-39.5-179.35678.1000113.2W41 I54 K56 V58 K86 I87 Q88W41-N84 HydrophobicContact CE3-CB 4.01Å; W41-N84 HydrophobicContact CZ3-CB 4.33Å; I54-N84 HydrophobicContact CD1-CB 3.67Å; K56-N84 PolarHBondContact O-ND2 3.22Å; V58-N84 HydrophobicContact CB-CB 4.43Å; V58-N84 PolarHBondContact O-N 2.86Å; V58-N84 PolarHBondContact O-ND2 2.8Å; N84-K86 VanDerWaalsContact C-N 3.34Å; N84-K86 PolarHBondContact O-N 2.64Å; N84-I87 PolarHBondContact O-N 2.81Å; N84-I87 VanDerWaalsContact O-N 3.14Å; N84-Q88 PolarHBondContact O-N 2.93Å
85S98.7Very high98.6Very high65 Ų6536.4 Ų36.446%0.45520%0.201SC..Hα-helixtrans-61.7-35.2176.763.10000114.2H83 Q88 E89H83-S85 PolarHBondContact ND1-N 2.81Å; H83-S85 PolarHBondContact ND1-OG 2.82Å; H83-S85 PolarHBondContact O-N 3.06Å; H83-S85 VanDerWaalsContact O-N 3.09Å; S85-Q88 PolarHBondContact O-N 3.43Å; S85-E89 PolarHBondContact O-N 3.48Å
86K98.7Very high98.6Very high66 Ų6641.7 Ų41.729%0.28722%0.218SC..Hα-helixtrans-71.4-33.4175.3-81.8-77.2169.7-163.20111.7F78 M82 H83 N84 E89 Y90F78-K86 HydrophobicContact CD1-CD 4.35Å; F78-K86 HydrophobicContact CD2-CD 4.28Å; F78-K86 HydrophobicContact CE1-CD 3.91Å; F78-K86 HydrophobicContact CE2-CB 4.25Å; F78-K86 HydrophobicContact CE2-CD 3.82Å; F78-K86 WeakPolarHBondContact CE2-O 3.49Å; F78-K86 HydrophobicContact CZ-CD 3.63Å; M82-K86 HydrophobicContact CB-CB 4.03Å; M82-K86 HydrophobicContact CG-CB 4.42Å; H83-K86 WeakPolarHBondContact O-CB 3.37Å; H83-K86 PolarHBondContact O-N 2.97Å; N84-K86 VanDerWaalsContact C-N 3.34Å; N84-K86 PolarHBondContact O-N 2.64Å; K86-E89 WeakPolarHBondContact CD-OE2 3.4Å; K86-E89 WeakPolarHBondContact CE-OE2 3.28Å; K86-E89 IonicContact NZ-OE1 3.47Å; K86-E89 PolarHBondContact NZ-OE1 2.9Å; K86-E89 IonicContact NZ-OE2 3.75Å; K86-E89 PolarHBondContact NZ-OE2 3.11Å; K86-E89 WeakPolarHBondContact O-CB 3.31Å; K86-E89 PolarHBondContact O-N 3.34Å; K86-Y90 PolarHBondContact O-N 2.94Å; K86-Y90 VanDerWaalsContact O-N 3.12Å
87I98.7Very high98.6Very high0 Ų044.6 Ų44.60%023%0.229CC..Hα-helixtrans-69.3-42173.3-59177.3000110.3W41 M67 M82 H83 N84 E89 Y90 I91W41-I87 HydrophobicContact CB-CG2 4.21Å; W41-I87 HydrophobicContact CD2-CB 4.09Å; W41-I87 HydrophobicContact CD2-CD1 4.09Å; W41-I87 HydrophobicContact CD2-CG2 3.65Å; W41-I87 HydrophobicContact CE3-CB 4.03Å; W41-I87 HydrophobicContact CE3-CD1 3.65Å; W41-I87 HydrophobicContact CE3-CG1 4.39Å; W41-I87 HydrophobicContact CE3-CG2 4.11Å; W41-I87 HydrophobicContact CG-CB 4.37Å; W41-I87 HydrophobicContact CG-CG2 3.69Å; W41-I87 HydrophobicContact CH2-CD1 3.47Å; W41-I87 VanDerWaalsContact CH2-CD1 3.47Å; W41-I87 HydrophobicContact CZ2-CD1 3.92Å; W41-I87 HydrophobicContact CZ3-CD1 3.33Å; W41-I87 HydrophobicContact CZ3-CG1 4.46Å; M67-I87 HydrophobicContact CE-CD1 3.73Å; M67-I87 HydrophobicContact CE-CG1 4.39Å; M82-I87 HydrophobicContact CB-CD1 4.27Å; M82-I87 HydrophobicContact CB-CG1 3.79Å; M82-I87 HydrophobicContact CE-CG1 4.15Å; M82-I87 HydrophobicContact SD-CG1 4.4Å; H83-I87 PolarHBondContact O-N 2.78Å; N84-I87 PolarHBondContact O-N 2.81Å; N84-I87 VanDerWaalsContact O-N 3.14Å; I87-E89 VanDerWaalsContact C-N 3.33Å; I87-E89 PolarHBondContact O-N 2.71Å; I87-Y90 WeakPolarHBondContact O-CB 3.3Å; I87-Y90 PolarHBondContact O-N 3.32Å; I87-I91 HydrophobicContact CG2-CD1 3.89Å; I87-I91 HydrophobicContact CG2-CG1 4.41Å; I87-I91 VanDerWaalsContact O-CG1 3.3Å; I87-I91 WeakPolarHBondContact O-CG1 3.25Å; I87-I91 PolarHBondContact O-N 3.43Å
88Q98.8Very high98.7Very high17 Ų1742 Ų428%0.07921%0.213CC..Hα-helixtrans-60.9-41.9174.1-175.163.213.500111.9I37 K42 N84 S85 Y90 I91 I92I37-Q88 PolarHBondContact O-NE2 2.94Å; K42-Q88 HydrophobicContact CB-CG 4.45Å; N84-Q88 PolarHBondContact O-N 2.93Å; S85-Q88 PolarHBondContact O-N 3.43Å; Q88-Y90 VanDerWaalsContact C-N 3.34Å; Q88-Y90 PolarHBondContact O-N 3.17Å; Q88-I91 PolarHBondContact O-N 3.16Å; Q88-I92 HydrophobicContact CG-CD1 4.06Å; Q88-I92 WeakPolarHBondContact O-CG1 3.34Å; Q88-I92 PolarHBondContact O-N 2.97Å
89E98.7Very high98.7Very high95 Ų9546.1 Ų46.144%0.44424%0.235SC..Hα-helixtrans-55.6-47.3173.6-174.7-173.4151.500111.5F78 S85 K86 I87 I92 A93F78-E89 HydrophobicContact CZ-CG 4.38Å; S85-E89 PolarHBondContact O-N 3.48Å; K86-E89 WeakPolarHBondContact CD-OE2 3.4Å; K86-E89 WeakPolarHBondContact CE-OE2 3.28Å; K86-E89 IonicContact NZ-OE1 3.47Å; K86-E89 PolarHBondContact NZ-OE1 2.9Å; K86-E89 IonicContact NZ-OE2 3.75Å; K86-E89 PolarHBondContact NZ-OE2 3.11Å; K86-E89 WeakPolarHBondContact O-CB 3.31Å; K86-E89 PolarHBondContact O-N 3.34Å; I87-E89 VanDerWaalsContact C-N 3.33Å; I87-E89 PolarHBondContact O-N 2.71Å; E89-I92 PolarHBondContact O-N 2.81Å; E89-A93 PolarHBondContact O-N 2.99Å
90Y98.8Very high98.7Very high4 Ų443.6 Ų43.62%0.01622%0.218CC..Hα-helixtrans-62.6-42.4175.8169.8-97.7000113.1F69 F72 F74 K86 I87 Q88 I92 A93 F94 I379F69-Y90 AromaticContact CD2-CE1 3.91Å; F69-Y90 HydrophobicContact CD2-CE1 3.91Å; F69-Y90 HydrophobicContact CE2-CE1 4.37Å; F69-Y90 PolarHBondContact N-OH 2.87Å; F72-Y90 HydrophobicContact CD1-CD2 4.15Å; F72-Y90 AromaticContact CD1-CE2 3.37Å; F72-Y90 HydrophobicContact CD1-CE2 3.37Å; F72-Y90 AromaticContact CD1-CZ 3.69Å; F72-Y90 HydrophobicContact CE1-CD2 4Å; F72-Y90 AromaticContact CE1-CE2 3.68Å; F72-Y90 HydrophobicContact CE1-CE2 3.68Å; F72-Y90 HydrophobicContact CG-CE2 4.43Å; F72-Y90 WeakPolarHBondContact O-CE2 3.46Å; F72-Y90 PolarHBondContact O-OH 2.82Å; F74-Y90 HydrophobicContact CD1-CD1 4.18Å; F74-Y90 AromaticContact CD1-CD2 3.33Å; F74-Y90 HydrophobicContact CD1-CD2 3.33Å; F74-Y90 AromaticContact CD1-CE2 3.88Å; F74-Y90 HydrophobicContact CD1-CE2 3.88Å; F74-Y90 AromaticContact CD1-CG 3.49Å; F74-Y90 HydrophobicContact CD1-CG 3.49Å; F74-Y90 VanDerWaalsContact CD1-CG 3.49Å; F74-Y90 HydrophobicContact CD2-CE2 4.38Å; F74-Y90 VanDerWaalsContact CE1-CB 3.43Å; F74-Y90 AromaticContact CE1-CD1 3.41Å; F74-Y90 HydrophobicContact CE1-CD1 3.41Å; F74-Y90 VanDerWaalsContact CE1-CD1 3.41Å; F74-Y90 AromaticContact CE1-CD2 3.48Å; F74-Y90 HydrophobicContact CE1-CD2 3.48Å; F74-Y90 VanDerWaalsContact CE1-CD2 3.48Å; F74-Y90 AromaticContact CE1-CE1 3.97Å; F74-Y90 HydrophobicContact CE1-CE1 3.97Å; F74-Y90 HydrophobicContact CE1-CE2 4.01Å; F74-Y90 AromaticContact CE1-CG 3.13Å; F74-Y90 HydrophobicContact CE1-CG 3.13Å; F74-Y90 HydrophobicContact CE2-CE1 4.4Å; F74-Y90 HydrophobicContact CE2-CE2 4.48Å; F74-Y90 AromaticContact CG-CD2 3.96Å; F74-Y90 HydrophobicContact CG-CD2 3.96Å; F74-Y90 HydrophobicContact CG-CE2 4.08Å; F74-Y90 HydrophobicContact CG-CG 4.46Å; F74-Y90 AromaticContact CZ-CD1 3.66Å; F74-Y90 HydrophobicContact CZ-CD1 3.66Å; F74-Y90 HydrophobicContact CZ-CD2 4.18Å; F74-Y90 AromaticContact CZ-CE1 3.8Å; F74-Y90 HydrophobicContact CZ-CE1 3.8Å; F74-Y90 HydrophobicContact CZ-CE2 4.29Å; F74-Y90 AromaticContact CZ-CG 3.85Å; F74-Y90 HydrophobicContact CZ-CG 3.85Å; K86-Y90 PolarHBondContact O-N 2.94Å; K86-Y90 VanDerWaalsContact O-N 3.12Å; I87-Y90 WeakPolarHBondContact O-CB 3.3Å; I87-Y90 PolarHBondContact O-N 3.32Å; Q88-Y90 VanDerWaalsContact C-N 3.34Å; Q88-Y90 PolarHBondContact O-N 3.17Å; Y90-I92 VanDerWaalsContact C-N 3.32Å; Y90-I92 PolarHBondContact O-N 2.77Å; Y90-A93 PolarHBondContact O-N 2.84Å; Y90-F94 WeakPolarHBondContact O-CB 3.24Å; Y90-F94 PolarHBondContact O-N 2.89Å; Y90-I379 HydrophobicContact CE1-CD1 4.48Å
91I98.8Very high98.7Very high0 Ų047 Ų470%024%0.236CC..Hα-helixtrans-61.8-42.7178.2-71.7166000110.8V12 L15 I37 W41 I87 Q88 F94 A95V12-I91 HydrophobicContact CG1-CD1 3.65Å; V12-I91 HydrophobicContact CG1-CG1 4Å; L15-I91 HydrophobicContact CD1-CG2 3.39Å; I37-I91 HydrophobicContact CD1-CG2 4.08Å; I37-I91 HydrophobicContact CG1-CG2 4.34Å; W41-I91 HydrophobicContact CB-CD1 3.77Å; W41-I91 HydrophobicContact CG-CD1 3.94Å; I87-I91 HydrophobicContact CG2-CD1 3.89Å; I87-I91 HydrophobicContact CG2-CG1 4.41Å; I87-I91 VanDerWaalsContact O-CG1 3.3Å; I87-I91 WeakPolarHBondContact O-CG1 3.25Å; I87-I91 PolarHBondContact O-N 3.43Å; Q88-I91 PolarHBondContact O-N 3.16Å; I91-F94 PolarHBondContact O-N 2.74Å; I91-A95 WeakPolarHBondContact O-CB 3.38Å; I91-A95 PolarHBondContact O-N 3.41Å
92I98.8Very high98.7Very high78 Ų7851.6 Ų51.640%0.426%0.256SS..Hα-helixtrans-62.8-45.6175.3-68.1166000110.7I37 Q88 E89 Y90 F94 A95 K96I37-I92 HydrophobicContact CD1-CG1 4.27Å; I37-I92 HydrophobicContact CG1-CG1 4.44Å; Q88-I92 HydrophobicContact CG-CD1 4.06Å; Q88-I92 WeakPolarHBondContact O-CG1 3.34Å; Q88-I92 PolarHBondContact O-N 2.97Å; E89-I92 PolarHBondContact O-N 2.81Å; Y90-I92 VanDerWaalsContact C-N 3.32Å; Y90-I92 PolarHBondContact O-N 2.77Å; I92-F94 VanDerWaalsContact C-N 3.35Å; I92-F94 PolarHBondContact O-N 2.83Å; I92-A95 PolarHBondContact O-N 3.46Å; I92-K96 WeakPolarHBondContact O-CB 3.27Å; I92-K96 PolarHBondContact O-N 2.88Å
93A98.8Very high98.7Very high44 Ų4454.5 Ų54.536%0.36427%0.267SS..Hα-helixtrans-59.2-45.7177.100000111.6F72 E89 Y90 K96 E97F72-A93 HydrophobicContact CE1-CB 4.24Å; F72-A93 HydrophobicContact CZ-CB 4.15Å; E89-A93 PolarHBondContact O-N 2.99Å; Y90-A93 PolarHBondContact O-N 2.84Å; A93-K96 PolarHBondContact O-N 3.49Å; A93-E97 VanDerWaalsContact O-CB 3.3Å; A93-E97 WeakPolarHBondContact O-CB 3.28Å; A93-E97 PolarHBondContact O-N 2.52Å
94F98.8Very high98.7Very high0 Ų052.9 Ų52.90%026%0.26CS..Hα-helixtrans-61-47.6177172.2-98.5000112.4L15 R19 F69 F72 Y90 I91 I92 K96 E97 K98 L100L15-F94 HydrophobicContact CB-CD1 4.45Å; L15-F94 HydrophobicContact CB-CE1 4.08Å; R19-F94 VanDerWaalsContact NE-CZ 3.33Å; F69-F94 HydrophobicContact CB-CD2 4.3Å; F69-F94 HydrophobicContact CB-CE2 3.95Å; F69-F94 HydrophobicContact CD1-CE2 4.06Å; F69-F94 AromaticContact CD1-CZ 3.93Å; F69-F94 HydrophobicContact CD1-CZ 3.93Å; F69-F94 HydrophobicContact CD2-CB 4.4Å; F69-F94 AromaticContact CD2-CD1 3.94Å; F69-F94 HydrophobicContact CD2-CD1 3.94Å; F69-F94 AromaticContact CD2-CD2 3.44Å; F69-F94 HydrophobicContact CD2-CD2 3.44Å; F69-F94 VanDerWaalsContact CD2-CD2 3.44Å; F69-F94 AromaticContact CD2-CE1 3.98Å; F69-F94 HydrophobicContact CD2-CE1 3.98Å; F69-F94 AromaticContact CD2-CE2 3.47Å; F69-F94 HydrophobicContact CD2-CE2 3.47Å; F69-F94 VanDerWaalsContact CD2-CE2 3.47Å; F69-F94 AromaticContact CD2-CG 3.66Å; F69-F94 HydrophobicContact CD2-CG 3.66Å; F69-F94 AromaticContact CD2-CZ 3.73Å; F69-F94 HydrophobicContact CD2-CZ 3.73Å; F69-F94 HydrophobicContact CE1-CE1 4.19Å; F69-F94 HydrophobicContact CE1-CE2 4.46Å; F69-F94 AromaticContact CE1-CZ 3.9Å; F69-F94 HydrophobicContact CE1-CZ 3.9Å; F69-F94 HydrophobicContact CE2-CB 4.46Å; F69-F94 AromaticContact CE2-CD1 3.5Å; F69-F94 HydrophobicContact CE2-CD1 3.5Å; F69-F94 AromaticContact CE2-CD2 3.92Å; F69-F94 HydrophobicContact CE2-CD2 3.92Å; F69-F94 AromaticContact CE2-CE1 3.51Å; F69-F94 HydrophobicContact CE2-CE1 3.51Å; F69-F94 AromaticContact CE2-CE2 3.92Å; F69-F94 HydrophobicContact CE2-CE2 3.92Å; F69-F94 AromaticContact CE2-CG 3.69Å; F69-F94 HydrophobicContact CE2-CG 3.69Å; F69-F94 AromaticContact CE2-CZ 3.7Å; F69-F94 HydrophobicContact CE2-CZ 3.7Å; F69-F94 AromaticContact CG-CD2 3.96Å; F69-F94 HydrophobicContact CG-CD2 3.96Å; F69-F94 HydrophobicContact CG-CE1 4.5Å; F69-F94 AromaticContact CG-CE2 3.55Å; F69-F94 HydrophobicContact CG-CE2 3.55Å; F69-F94 AromaticContact CG-CZ 3.84Å; F69-F94 HydrophobicContact CG-CZ 3.84Å; F69-F94 HydrophobicContact CZ-CD1 4.07Å; F69-F94 AromaticContact CZ-CE1 3.63Å; F69-F94 HydrophobicContact CZ-CE1 3.63Å; F69-F94 HydrophobicContact CZ-CE2 4.39Å; F69-F94 AromaticContact CZ-CZ 3.79Å; F69-F94 HydrophobicContact CZ-CZ 3.79Å; F72-F94 HydrophobicContact CB-CD2 4.1Å; F72-F94 HydrophobicContact CD1-CB 3.8Å; F72-F94 AromaticContact CD1-CD2 3.81Å; F72-F94 HydrophobicContact CD1-CD2 3.81Å; F72-F94 HydrophobicContact CD1-CG 4.3Å; F72-F94 HydrophobicContact CE1-CB 3.74Å; F72-F94 HydrophobicContact CG-CD2 4.06Å; Y90-F94 WeakPolarHBondContact O-CB 3.24Å; Y90-F94 PolarHBondContact O-N 2.89Å; I91-F94 PolarHBondContact O-N 2.74Å; I92-F94 VanDerWaalsContact C-N 3.35Å; I92-F94 PolarHBondContact O-N 2.83Å; F94-K96 VanDerWaalsContact C-N 3.29Å; F94-K96 PolarHBondContact O-N 3.34Å; F94-E97 PolarHBondContact O-N 2.92Å; F94-K98 HydrophobicContact CD2-CG 4.06Å; F94-K98 HydrophobicContact CE2-CG 3.82Å; F94-K98 HydrophobicContact CZ-CG 4.22Å; F94-K98 WeakPolarHBondContact O-CB 3.36Å; F94-K98 WeakPolarHBondContact O-CG 3.36Å; F94-K98 PolarHBondContact O-N 3.46Å; F94-L100 HydrophobicContact CD1-CD1 4.08Å; F94-L100 HydrophobicContact CE1-CD1 3.59Å; F94-L100 HydrophobicContact CZ-CD1 4.35Å
95A98.8Very high98.7Very high0 Ų056.3 Ų56.30%028%0.276CS..Hα-helixtrans-63.7-35.7-179.900000112.5L15 I37 I91 I92 N99 L100 L101L15-A95 HydrophobicContact CD1-CB 4.46Å; L15-A95 HydrophobicContact CD2-CB 4.22Å; I37-A95 HydrophobicContact CD1-CB 3.43Å; I37-A95 VanDerWaalsContact CD1-CB 3.43Å; I91-A95 WeakPolarHBondContact O-CB 3.38Å; I91-A95 PolarHBondContact O-N 3.41Å; I92-A95 PolarHBondContact O-N 3.46Å; A95-N99 PolarHBondContact O-N 3.36Å; A95-L100 HydrophobicContact CB-CB 4.46Å; A95-L100 PolarHBondContact O-N 3.28Å; A95-L101 HydrophobicContact CB-CD2 4.19Å; A95-L101 HydrophobicContact CB-CG 4.46Å
96K98.7Very high98.7Very high165 Ų16555.9 Ų55.972%0.71727%0.266SS*.Hα-helixtrans-69.2-51.2174.5-175.2179.8178-177.40111.6I92 A93 F94 K98 N99I92-K96 WeakPolarHBondContact O-CB 3.27Å; I92-K96 PolarHBondContact O-N 2.88Å; A93-K96 PolarHBondContact O-N 3.49Å; F94-K96 VanDerWaalsContact C-N 3.29Å; F94-K96 PolarHBondContact O-N 3.34Å; K96-K98 VanDerWaalsContact C-N 3.28Å; K96-K98 PolarHBondContact O-N 2.93Å; K96-N99 PolarHBondContact O-N 2.96Å
97E98.6Very high98.7Very high132 Ų13258.7 Ų58.762%0.61728%0.278SS*.Hα-helixtrans-57.2-42.1-179.2-179.363.7-166.300111.8F72 A93 F94 N99F72-E97 HydrophobicContact CD2-CG 4.29Å; F72-E97 HydrophobicContact CE2-CB 4.02Å; F72-E97 HydrophobicContact CE2-CG 3.79Å; F72-E97 HydrophobicContact CZ-CB 4.28Å; A93-E97 VanDerWaalsContact O-CB 3.3Å; A93-E97 WeakPolarHBondContact O-CB 3.28Å; A93-E97 PolarHBondContact O-N 2.52Å; F94-E97 PolarHBondContact O-N 2.92Å; E97-N99 VanDerWaalsContact C-N 3.3Å; E97-N99 PolarHBondContact O-N 3.32Å
98K98.4Very high98.7Very high60 Ų6058.8 Ų58.826%0.26128%0.279SS..THydrogen-bonded Turntrans-89.46-179.1-57.1-69.2174171.80113.3D71 F94 K96 L100D71-K98 WeakPolarHBondContact OD2-CE 3.36Å; D71-K98 IonicContact OD2-NZ 2.66Å; D71-K98 PolarHBondContact OD2-NZ 3.45Å; F94-K98 HydrophobicContact CD2-CG 4.06Å; F94-K98 HydrophobicContact CE2-CG 3.82Å; F94-K98 HydrophobicContact CZ-CG 4.22Å; F94-K98 WeakPolarHBondContact O-CB 3.36Å; F94-K98 WeakPolarHBondContact O-CG 3.36Å; F94-K98 PolarHBondContact O-N 3.46Å; K96-K98 VanDerWaalsContact C-N 3.28Å; K96-K98 PolarHBondContact O-N 2.93Å; K98-L100 VanDerWaalsContact C-N 3.33Å; K98-L100 HydrophobicContact CB-CD1 4.13Å; K98-L100 HydrophobicContact CB-CD2 3.75Å; K98-L100 HydrophobicContact CB-CG 3.74Å; K98-L100 VanDerWaalsContact O-CD2 3.28Å; K98-L100 WeakPolarHBondContact O-CD2 3.33Å; K98-L100 PolarHBondContact O-N 2.7Å
99N98.5Very high98.6Very high91 Ų9162 Ų6249%0.48729%0.293SS..THydrogen-bonded Turntrans51.646.5178.3-166.414.3000113.5A95 K96 E97 K102A95-N99 PolarHBondContact O-N 3.36Å; K96-N99 PolarHBondContact O-N 2.96Å; E97-N99 VanDerWaalsContact C-N 3.3Å; E97-N99 PolarHBondContact O-N 3.32Å; N99-K102 WeakPolarHBondContact ND2-CE 3.33Å; N99-K102 WeakPolarHBondContact O-CE 3.45Å
100L98.8Very high98.6Very high1 Ų157.8 Ų57.81%0.00527%0.274CS..  trans-87.4-27.6-172.5-53.1-176.4000113.2L15 I18 R19 L22 F94 A95 K98 K102 Y103L15-L100 HydrophobicContact CB-CD1 4.15Å; L15-L100 HydrophobicContact CD2-CD1 4.27Å; I18-L100 HydrophobicContact CB-CD2 4.45Å; I18-L100 HydrophobicContact CG2-CB 4.24Å; I18-L100 HydrophobicContact CG2-CD2 3.91Å; R19-L100 HydrophobicContact CB-CD1 4.33Å; R19-L100 HydrophobicContact CB-CD2 3.93Å; L22-L100 HydrophobicContact CD1-CD2 3.94Å; F94-L100 HydrophobicContact CD1-CD1 4.08Å; F94-L100 HydrophobicContact CE1-CD1 3.59Å; F94-L100 HydrophobicContact CZ-CD1 4.35Å; A95-L100 HydrophobicContact CB-CB 4.46Å; A95-L100 PolarHBondContact O-N 3.28Å; K98-L100 VanDerWaalsContact C-N 3.33Å; K98-L100 HydrophobicContact CB-CD1 4.13Å; K98-L100 HydrophobicContact CB-CD2 3.75Å; K98-L100 HydrophobicContact CB-CG 3.74Å; K98-L100 VanDerWaalsContact O-CD2 3.28Å; K98-L100 WeakPolarHBondContact O-CD2 3.33Å; K98-L100 PolarHBondContact O-N 2.7Å; L100-K102 PolarHBondContact O-N 3.46Å; L100-K102 VanDerWaalsContact O-N 3.13Å; L100-Y103 WeakPolarHBondContact O-CD2 3.1Å; L100-Y103 PolarHBondContact O-N 2.69Å
101L98.7Very high98.6Very high81 Ų8159 Ų5942%0.42428%0.283SS..G310 helixtrans-57.7-32.6-170.8-65176.1000113.4I37 A95 Y103 I104I37-L101 HydrophobicContact CD1-CD2 4.13Å; I37-L101 HydrophobicContact CG2-CD2 4Å; A95-L101 HydrophobicContact CB-CD2 4.19Å; A95-L101 HydrophobicContact CB-CG 4.46Å; L101-Y103 PolarHBondContact O-N 3.49Å; L101-Y103 VanDerWaalsContact O-N 3.16Å; L101-I104 HydrophobicContact CD2-CD1 4.28Å; L101-I104 PolarHBondContact O-N 2.87Å; L101-I104 VanDerWaalsContact O-N 3.12Å
102K98.4Very high98.5Very high129 Ų12960.3 Ų60.356%0.56129%0.292SS*.G310 helixtrans-64.6-16.4179.862.1176169.6160.50114.5N99 L100N99-K102 WeakPolarHBondContact ND2-CE 3.33Å; N99-K102 WeakPolarHBondContact O-CE 3.45Å; L100-K102 PolarHBondContact O-N 3.46Å; L100-K102 VanDerWaalsContact O-N 3.13Å
103Y98.8Very high98.5Very high61 Ų6156.6 Ų56.624%0.23927%0.273CS..G310 helixtrans-96.12.5178.6-56-74.9000112.8I18 L22 P28 C30 L100 L101I18-Y103 HydrophobicContact CG2-CD2 3.76Å; I18-Y103 HydrophobicContact CG2-CG 4.12Å; L22-Y103 HydrophobicContact CD1-CD2 3.98Å; L22-Y103 HydrophobicContact CD1-CE2 3.36Å; L22-Y103 HydrophobicContact CD2-CD2 4.4Å; L22-Y103 HydrophobicContact CD2-CE1 3.95Å; L22-Y103 HydrophobicContact CD2-CE2 3.64Å; L22-Y103 VanDerWaalsContact CD2-OH 3.31Å; L22-Y103 WeakPolarHBondContact CD2-OH 3.39Å; L22-Y103 HydrophobicContact CG-CE2 4.07Å; P28-Y103 HydrophobicContact CG-CD1 4.02Å; P28-Y103 HydrophobicContact CG-CE1 4.44Å; P28-Y103 HydrophobicContact CG-CG 4.1Å; P28-Y103 WeakPolarHBondContact O-CD1 3.42Å; C30-Y103 WeakPolarHBondContact CB-O 3.25Å; C30-Y103 PolarHBondContact N-O 2.97Å; L100-Y103 WeakPolarHBondContact O-CD2 3.1Å; L100-Y103 PolarHBondContact O-N 2.69Å; L101-Y103 PolarHBondContact O-N 3.49Å; L101-Y103 VanDerWaalsContact O-N 3.16Å
104I98.9Very high98.5Very high16 Ų1658.2 Ų58.28%0.08228%0.275CS..EExtended strand (participates in β ladder)trans-106.9125.1-173.4-50.4175.5000110.1A10 L15 I18 C30 E32 I37 L101 F106A10-I104 HydrophobicContact CB-CD1 4.11Å; A10-I104 HydrophobicContact CB-CG2 4.01Å; L15-I104 HydrophobicContact CD2-CD1 3.97Å; I18-I104 HydrophobicContact CD1-CD1 3.99Å; I18-I104 HydrophobicContact CD1-CG1 3.71Å; C30-I104 HydrophobicContact CB-CB 4.48Å; C30-I104 HydrophobicContact CB-CG1 4.08Å; C30-I104 CarbonylContact O-C 3.55Å; C30-I104 WeakPolarHBondContact O-CA 3.32Å; E32-I104 HydrophobicContact CB-CG2 3.96Å; I37-I104 HydrophobicContact CG2-CD1 3.57Å; L101-I104 HydrophobicContact CD2-CD1 4.28Å; L101-I104 PolarHBondContact O-N 2.87Å; L101-I104 VanDerWaalsContact O-N 3.12Å; I104-F106 HydrophobicContact CB-CE2 4.22Å; I104-F106 HydrophobicContact CB-CZ 4.08Å; I104-F106 HydrophobicContact CD1-CZ 4.33Å; I104-F106 HydrophobicContact CG2-CD1 3.97Å; I104-F106 HydrophobicContact CG2-CD2 4.36Å; I104-F106 HydrophobicContact CG2-CE1 3.62Å; I104-F106 HydrophobicContact CG2-CE2 4.05Å; I104-F106 HydrophobicContact CG2-CG 4.32Å; I104-F106 HydrophobicContact CG2-CZ 3.67Å
105Q98.7Very high98.5Very high77 Ų7761.8 Ų61.836%0.3629%0.291SS..EExtended strand (participates in β ladder)trans-100.8101.5169.1-59-171.818.400108.7C30 F31 E32 T108C30-Q105 PolarHBondContact O-N 2.81Å; F31-Q105 HydrophobicContact CD1-CB 4.2Å; E32-Q105 PolarHBondContact N-O 3.28Å; Q105-T108 WeakPolarHBondContact O-CB 3.46Å; Q105-T108 PolarHBondContact O-OG1 2.95Å
106F98.6Very high98.4Very high57 Ų5764 Ų6425%0.2530%0.301CS..THydrogen-bonded Turntrans-72.3164.4175.7-64.1-70.4000112.1E32 S34 D36 I37 I104 T108E32-F106 HydrophobicContact CB-CD1 3.96Å; E32-F106 HydrophobicContact CB-CE1 4.36Å; E32-F106 HydrophobicContact CG-CD1 3.79Å; E32-F106 HydrophobicContact CG-CE1 4.14Å; E32-F106 CarbonylContact O-C 3.46Å; E32-F106 VanDerWaalsContact O-C 3.28Å; E32-F106 WeakPolarHBondContact O-CA 3.21Å; S34-F106 WeakPolarHBondContact O-CB 3.4Å; D36-F106 VanDerWaalsContact C-CE1 3.45Å; I37-F106 HydrophobicContact CG2-CE1 3.79Å; I37-F106 HydrophobicContact CG2-CZ 3.71Å; I104-F106 HydrophobicContact CB-CE2 4.22Å; I104-F106 HydrophobicContact CB-CZ 4.08Å; I104-F106 HydrophobicContact CD1-CZ 4.33Å; I104-F106 HydrophobicContact CG2-CD1 3.97Å; I104-F106 HydrophobicContact CG2-CD2 4.36Å; I104-F106 HydrophobicContact CG2-CE1 3.62Å; I104-F106 HydrophobicContact CG2-CE2 4.05Å; I104-F106 HydrophobicContact CG2-CG 4.32Å; I104-F106 HydrophobicContact CG2-CZ 3.67Å; F106-T108 PolarHBondContact O-N 2.99Å; F106-T108 VanDerWaalsContact O-N 3.11Å; F106-T108 PolarHBondContact O-OG1 3.27Å
107K98.1Very high98.4Very high124 Ų12462 Ų6254%0.53931%0.305SS..THydrogen-bonded Turntrans51.331.3-178.2-57.8-175.6177.7-175.90113E32 K33 S34 N35E32-K107 PolarHBondContact O-N 3.24Å; K33-K107 WeakPolarHBondContact O-CA 3.35Å; S34-K107 PolarHBondContact O-N 3.01Å; N35-K107 HydrophobicContact CB-CG 4.36Å
108T98.6Very high98.3Very high2 Ų259 Ų591%0.01229%0.293CS..EExtended strand (participates in β ladder)trans-121.8102.1-175.2-550000108.1F31 E32 Q105 F106 T129 R131F31-T108 HydrophobicContact CB-CG2 4.45Å; F31-T108 HydrophobicContact CD1-CG2 3.68Å; F31-T108 HydrophobicContact CE1-CG2 4.39Å; F31-T108 HydrophobicContact CG-CG2 4.44Å; E32-T108 CarbonylContact C-O 3.59Å; E32-T108 PolarHBondContact O-N 3.28Å; Q105-T108 WeakPolarHBondContact O-CB 3.46Å; Q105-T108 PolarHBondContact O-OG1 2.95Å; F106-T108 PolarHBondContact O-N 2.99Å; F106-T108 VanDerWaalsContact O-N 3.11Å; F106-T108 PolarHBondContact O-OG1 3.27Å; T108-T129 HydrophobicContact CG2-CG2 3.83Å; T108-R131 HydrophobicContact CG2-CB 4.47Å
109F98.1Very high98.2Very high86 Ų8656.4 Ų56.438%0.37728%0.282SS..EExtended strand (participates in β ladder)trans-84.7126.8-179.3173.6-113.9000110.2K33 S111 T129 E130K33-F109 HydrophobicContact CB-CB 4.45Å; K33-F109 HydrophobicContact CB-CD2 4.32Å; F109-S111 PolarHBondContact O-N 2.69Å; F109-T129 CarbonylContact O-C 3.54Å; F109-T129 VanDerWaalsContact O-CA 3.25Å; F109-T129 WeakPolarHBondContact O-CA 3.49Å; F109-E130 PolarHBondContact N-O 3.35Å; F109-E130 PolarHBondContact O-N 3.3Å
110V98.6Very high98.1Very high6 Ų655.1 Ų55.14%0.03628%0.284CS..EExtended strand (participates in β ladder)trans-81.5110.5171.4-178.50000108.4I8 F31 V113 V127 T129 F337I8-V110 HydrophobicContact CD1-CG1 4.16Å; I8-V110 HydrophobicContact CG1-CG2 4.27Å; I8-V110 HydrophobicContact CG2-CB 4.12Å; I8-V110 HydrophobicContact CG2-CG2 4Å; F31-V110 HydrophobicContact CB-CG2 3.56Å; F31-V110 HydrophobicContact CD2-CG2 3.98Å; F31-V110 HydrophobicContact CG-CG2 3.99Å; V110-V113 HydrophobicContact CG1-CG2 3.73Å; V110-V127 HydrophobicContact CG1-CG1 3.9Å; V110-V127 HydrophobicContact CG2-CG1 4.45Å; V110-T129 HydrophobicContact CG2-CG2 4.15Å; V110-F337 HydrophobicContact CG1-CB 4.25Å; V110-F337 HydrophobicContact CG1-CG 4.44Å
111S97.6Very high98Very high29 Ų2960.6 Ų60.620%0.20332%0.318CS..EExtended strand (participates in β ladder)trans-89.4-31.6-17765.30000113.1F109 T128F109-S111 PolarHBondContact O-N 2.69Å; S111-T128 PolarHBondContact N-O 2.85Å; S111-T128 WeakPolarHBondContact OG-CG2 3.28Å; S111-T128 PolarHBondContact OG-O 3.35Å
112S98.3Very high98Very high27 Ų2759.3 Ų59.319%0.18931%0.313CS..EExtended strand (participates in β ladder)trans-154.2154.3173.276.10000112.6N114 T128 F337S112-N114 PolarHBondContact OG-ND2 3.29Å; S112-T128 PolarHBondContact N-O 2.86Å; S112-T128 PolarHBondContact O-N 3.01Å; S112-T128 WeakPolarHBondContact OG-CB 3.42Å; S112-T128 PolarHBondContact OG-OG1 2.95Å; S112-F337 CarbonylContact C-O 3.24Å; S112-F337 VanDerWaalsContact CA-O 3.28Å; S112-F337 WeakPolarHBondContact CA-O 3.49Å
113V98.6Very high97.9Very high1 Ų153.1 Ų53.11%0.00629%0.286CS..EExtended strand (participates in β ladder)trans-136.1107.6174.9177.50000106.4I8 V110 W125 D126 V127 V143 F337 L338I8-V113 HydrophobicContact CD1-CG2 3.66Å; V110-V113 HydrophobicContact CG1-CG2 3.73Å; V113-W125 HydrophobicContact CG1-CB 4.5Å; V113-W125 HydrophobicContact CG1-CD2 4.25Å; V113-W125 HydrophobicContact CG1-CE3 3.63Å; V113-W125 HydrophobicContact CG1-CZ3 4.25Å; V113-D126 WeakPolarHBondContact CA-O 3.47Å; V113-V127 HydrophobicContact CG2-CG1 4.46Å; V113-V127 HydrophobicContact CG2-CG2 4.49Å; V113-V143 HydrophobicContact CG1-CG1 4.29Å; V113-V143 HydrophobicContact CG1-CG2 3.98Å; V113-F337 HydrophobicContact CB-CD2 4.4Å; V113-F337 HydrophobicContact CG2-CD2 3.85Å; V113-F337 PolarHBondContact N-O 2.91Å; V113-L338 HydrophobicContact CB-CD1 4.01Å; V113-L338 HydrophobicContact CG1-CD1 3.97Å
114N98.3Very high97.9Very high78 Ų7852.6 Ų52.642%0.41729%0.286SS..EExtended strand (participates in β ladder)trans-117.5148.2-176-60-51.9000110S112 H116 W125 D126S112-N114 PolarHBondContact OG-ND2 3.29Å; N114-H116 PolarHBondContact O-N 3.34Å; N114-W125 CarbonylContact O-C 3.46Å; N114-W125 WeakPolarHBondContact O-CA 3.31Å; N114-D126 PolarHBondContact N-O 3.45Å; N114-D126 PolarHBondContact O-N 3.09Å
115K98.1Very high97.9Very high75 Ų7551.9 Ų51.933%0.32628%0.282SS..EExtended strand (participates in β ladder)trans-58.2130.5166.6-70.5-175.3-179.4-172.10108.2F119 W125 E362K115-F119 HydrophobicContact CB-CB 3.85Å; K115-F119 HydrophobicContact CB-CD2 3.96Å; K115-F119 HydrophobicContact CB-CG 3.89Å; K115-F119 HydrophobicContact CD-CB 4.33Å; K115-F119 HydrophobicContact CD-CD1 3.71Å; K115-F119 HydrophobicContact CD-CD2 4.31Å; K115-F119 HydrophobicContact CD-CE1 4.08Å; K115-F119 HydrophobicContact CD-CG 3.85Å; K115-F119 HydrophobicContact CG-CB 4.32Å; K115-F119 HydrophobicContact CG-CD1 4.15Å; K115-F119 HydrophobicContact CG-CD2 3.82Å; K115-F119 HydrophobicContact CG-CE1 4.45Å; K115-F119 HydrophobicContact CG-CE2 4.16Å; K115-F119 HydrophobicContact CG-CG 3.83Å; K115-F119 HydrophobicContact CG-CZ 4.47Å; K115-W125 HydrophobicContact CG-CE3 4.45Å; K115-W125 HydrophobicContact CG-CH2 4.05Å; K115-W125 HydrophobicContact CG-CZ3 3.87Å; K115-E362 IonicContact NZ-OE1 3.51Å; K115-E362 PolarHBondContact NZ-OE1 2.97Å; K115-E362 IonicContact NZ-OE2 2.98Å; K115-E362 PolarHBondContact NZ-OE2 2.98Å
116H98Very high97.9Very high46 Ų4649.9 Ų49.921%0.21327%0.274CS..  trans-61.8150.1171.5-171.4-97.3000109.4N114 D118 F119 Q124 D126N114-H116 PolarHBondContact O-N 3.34Å; H116-D118 IonicContact CE1-OD1 2.74Å; H116-D118 IonicContact CE1-OD2 3.97Å; H116-D118 IonicContact CG-OD1 2.7Å; H116-D118 VanDerWaalsContact ND1-CG 3.32Å; H116-D118 IonicContact ND1-OD1 3.96Å; H116-D118 PolarHBondContact ND1-OD1 3.3Å; H116-D118 IonicContact ND1-OD2 2.81Å; H116-D118 PolarHBondContact O-N 3.08Å; H116-F119 VanDerWaalsContact O-CB 3.23Å; H116-F119 WeakPolarHBondContact O-CB 3.46Å; H116-F119 PolarHBondContact O-N 3.37Å; H116-Q124 HydrophobicContact CB-CB 4.02Å; H116-Q124 WeakPolarHBondContact CB-O 3.48Å; H116-Q124 PolarHBondContact N-O 3.08Å; H116-D126 IonicContact CD2-OD1 2.81Å; H116-D126 PolarHBondContact CD2-OD1 2.96Å; H116-D126 IonicContact CD2-OD2 3.49Å; H116-D126 PolarHBondContact CD2-OD2 3.03Å
117P97.2Very high97.9Very high123 Ų12347.2 Ų47.280%0.79926%0.262SS*.THydrogen-bonded Turntrans-53.4-26.4-176.2-32.137.5000115.9
118D96.7Very high97.9Very high68 Ų6842.5 Ų42.536%0.36424%0.244SC..THydrogen-bonded Turntrans-103.721.8177.166.49.3000114H116 A120 T121 T122H116-D118 IonicContact CE1-OD1 2.74Å; H116-D118 IonicContact CE1-OD2 3.97Å; H116-D118 IonicContact CG-OD1 2.7Å; H116-D118 VanDerWaalsContact ND1-CG 3.32Å; H116-D118 IonicContact ND1-OD1 3.96Å; H116-D118 PolarHBondContact ND1-OD1 3.3Å; H116-D118 IonicContact ND1-OD2 2.81Å; H116-D118 PolarHBondContact O-N 3.08Å; D118-A120 PolarHBondContact O-N 3.35Å; D118-T121 WeakPolarHBondContact O-CA 3.27Å; D118-T121 PolarHBondContact O-N 2.96Å; D118-T122 HydrophobicContact CB-CG2 4.31Å; D118-T122 PolarHBondContact O-N 3.41Å; D118-T122 PolarHBondContact O-OG1 3.02Å; D118-T122 WeakPolarHBondContact OD1-CB 3.38Å; D118-T122 WeakPolarHBondContact OD1-CG2 3.37Å; D118-T122 PolarHBondContact OD1-OG1 2.73Å; D118-T122 VanDerWaalsContact OD2-CG2 3.28Å; D118-T122 WeakPolarHBondContact OD2-CG2 3.4Å
119F97.8Very high97.9Very high6 Ų643 Ų433%0.02625%0.247CC..Hα-helixtrans-47.9-39.5-175.3-179.8-91.6000114.2K115 H116 T121 T122 G123 Q124 W125 L361 E362 K363K115-F119 HydrophobicContact CB-CB 3.85Å; K115-F119 HydrophobicContact CB-CD2 3.96Å; K115-F119 HydrophobicContact CB-CG 3.89Å; K115-F119 HydrophobicContact CD-CB 4.33Å; K115-F119 HydrophobicContact CD-CD1 3.71Å; K115-F119 HydrophobicContact CD-CD2 4.31Å; K115-F119 HydrophobicContact CD-CE1 4.08Å; K115-F119 HydrophobicContact CD-CG 3.85Å; K115-F119 HydrophobicContact CG-CB 4.32Å; K115-F119 HydrophobicContact CG-CD1 4.15Å; K115-F119 HydrophobicContact CG-CD2 3.82Å; K115-F119 HydrophobicContact CG-CE1 4.45Å; K115-F119 HydrophobicContact CG-CE2 4.16Å; K115-F119 HydrophobicContact CG-CG 3.83Å; K115-F119 HydrophobicContact CG-CZ 4.47Å; H116-F119 VanDerWaalsContact O-CB 3.23Å; H116-F119 WeakPolarHBondContact O-CB 3.46Å; H116-F119 PolarHBondContact O-N 3.37Å; F119-T121 PolarHBondContact O-N 2.83Å; F119-T121 VanDerWaalsContact O-N 3.12Å; F119-T122 PolarHBondContact O-N 3.42Å; F119-G123 VanDerWaalsContact O-CA 3.3Å; F119-G123 WeakPolarHBondContact O-CA 3.38Å; F119-G123 PolarHBondContact O-N 3.47Å; F119-Q124 WeakPolarHBondContact CD2-O 3.47Å; F119-W125 HydrophobicContact CE2-CD2 4.27Å; F119-W125 AromaticContact CE2-CE2 3.56Å; F119-W125 HydrophobicContact CE2-CH2 4.19Å; F119-W125 AromaticContact CE2-CZ2 3.51Å; F119-W125 HydrophobicContact CE2-CZ2 3.51Å; F119-W125 AromaticContact CE2-NE1 3.73Å; F119-W125 HydrophobicContact CZ-CH2 4.44Å; F119-W125 AromaticContact CZ-CZ2 3.84Å; F119-W125 HydrophobicContact CZ-CZ2 3.84Å; F119-L361 HydrophobicContact CE1-CD2 4.42Å; F119-L361 HydrophobicContact CZ-CD1 4.43Å; F119-L361 HydrophobicContact CZ-CD2 4.45Å; F119-E362 HydrophobicContact CD1-CB 4.43Å; F119-E362 HydrophobicContact CE1-CB 4.18Å; F119-E362 VanDerWaalsContact CE1-OE2 3.27Å; F119-E362 WeakPolarHBondContact CE1-OE2 3.22Å; F119-K363 HydrophobicContact CE1-CB 4.23Å; F119-K363 HydrophobicContact CZ-CB 4.07Å
120A95.8Very high97.9Very high65 Ų6542.2 Ų42.254%0.53725%0.245SC..Hα-helixtrans-58-27.7178.500000112.8D118 K363D118-A120 PolarHBondContact O-N 3.35Å; A120-K363 WeakPolarHBondContact O-CE 3.32Å
121T97Very high97.8Very high116 Ų11648 Ų4871%0.71227%0.266SS*.Hα-helixtrans-95.5-51.2175.7-53.60000111.3D118 F119D118-T121 WeakPolarHBondContact O-CA 3.27Å; D118-T121 PolarHBondContact O-N 2.96Å; F119-T121 PolarHBondContact O-N 2.83Å; F119-T121 VanDerWaalsContact O-N 3.12Å
122T96.9Very high97.7Very high53 Ų5353 Ų5333%0.32529%0.29SS..Hα-helixtrans-88.7-32.9-169.360.40000114.2D118 F119 Q124D118-T122 HydrophobicContact CB-CG2 4.31Å; D118-T122 PolarHBondContact O-N 3.41Å; D118-T122 PolarHBondContact O-OG1 3.02Å; D118-T122 WeakPolarHBondContact OD1-CB 3.38Å; D118-T122 WeakPolarHBondContact OD1-CG2 3.37Å; D118-T122 PolarHBondContact OD1-OG1 2.73Å; D118-T122 VanDerWaalsContact OD2-CG2 3.28Å; D118-T122 WeakPolarHBondContact OD2-CG2 3.4Å; F119-T122 PolarHBondContact O-N 3.42Å; T122-Q124 PolarHBondContact O-N 3.41Å; T122-Q124 PolarHBondContact OG1-N 2.99Å
123G97.3Very high97.5Very high0 Ų054.6 Ų54.60%031%0.311CS..  trans69.514.4-168.800000114.3F119 W125 T365F119-G123 VanDerWaalsContact O-CA 3.3Å; F119-G123 WeakPolarHBondContact O-CA 3.38Å; F119-G123 PolarHBondContact O-N 3.47Å; G123-W125 PolarHBondContact O-NE1 2.89Å; G123-T365 VanDerWaalsContact O-CB 3.3Å; G123-T365 WeakPolarHBondContact O-CB 2.95Å; G123-T365 PolarHBondContact O-OG1 2.91Å
124Q98.5Very high97.4Very high50 Ų5060.7 Ų60.723%0.23434%0.337CS..  trans-83.6156.1-173.4-74.6178.5-32.900113.6H116 F119 T122 V139 F140 D141H116-Q124 HydrophobicContact CB-CB 4.02Å; H116-Q124 WeakPolarHBondContact CB-O 3.48Å; H116-Q124 PolarHBondContact N-O 3.08Å; F119-Q124 WeakPolarHBondContact CD2-O 3.47Å; T122-Q124 PolarHBondContact O-N 3.41Å; T122-Q124 PolarHBondContact OG1-N 2.99Å; Q124-V139 HydrophobicContact CB-CG1 3.83Å; Q124-V139 HydrophobicContact CG-CG1 4.18Å; Q124-F140 CarbonylContact C-O 3.51Å; Q124-F140 VanDerWaalsContact CA-O 3.28Å; Q124-F140 WeakPolarHBondContact CA-O 3.27Å; Q124-D141 PolarHBondContact NE2-OD1 2.96Å
125W98.7Very high97.4Very high0 Ų063.3 Ų63.30%035%0.345CS..EExtended strand (participates in β ladder)trans-123.7136.3-176.5-61.986000111.5V113 N114 K115 F119 G123 V139 F140 V143 L338 I342 L361 T365 I366V113-W125 HydrophobicContact CG1-CB 4.5Å; V113-W125 HydrophobicContact CG1-CD2 4.25Å; V113-W125 HydrophobicContact CG1-CE3 3.63Å; V113-W125 HydrophobicContact CG1-CZ3 4.25Å; N114-W125 CarbonylContact O-C 3.46Å; N114-W125 WeakPolarHBondContact O-CA 3.31Å; K115-W125 HydrophobicContact CG-CE3 4.45Å; K115-W125 HydrophobicContact CG-CH2 4.05Å; K115-W125 HydrophobicContact CG-CZ3 3.87Å; F119-W125 HydrophobicContact CE2-CD2 4.27Å; F119-W125 AromaticContact CE2-CE2 3.56Å; F119-W125 HydrophobicContact CE2-CH2 4.19Å; F119-W125 AromaticContact CE2-CZ2 3.51Å; F119-W125 HydrophobicContact CE2-CZ2 3.51Å; F119-W125 AromaticContact CE2-NE1 3.73Å; F119-W125 HydrophobicContact CZ-CH2 4.44Å; F119-W125 AromaticContact CZ-CZ2 3.84Å; F119-W125 HydrophobicContact CZ-CZ2 3.84Å; G123-W125 PolarHBondContact O-NE1 2.89Å; W125-V139 WeakPolarHBondContact O-CA 3.27Å; W125-F140 PolarHBondContact N-O 3.46Å; W125-F140 PolarHBondContact O-N 3.33Å; W125-V143 HydrophobicContact CB-CG2 3.59Å; W125-V143 HydrophobicContact CD2-CG2 4.09Å; W125-V143 HydrophobicContact CG-CG2 3.51Å; W125-L338 HydrophobicContact CZ3-CD1 4.24Å; W125-I342 HydrophobicContact CH2-CD1 3.96Å; W125-I342 HydrophobicContact CZ3-CD1 3.85Å; W125-L361 HydrophobicContact CH2-CD1 4.14Å; W125-L361 HydrophobicContact CZ2-CD1 3.96Å; W125-T365 PolarHBondContact NE1-O 3.39Å; W125-T365 PolarHBondContact NE1-OG1 3.46Å; W125-I366 HydrophobicContact CH2-CB 4.23Å; W125-I366 HydrophobicContact CH2-CD1 3.99Å; W125-I366 HydrophobicContact CH2-CG2 4.08Å; W125-I366 HydrophobicContact CZ2-CB 3.58Å; W125-I366 HydrophobicContact CZ2-CD1 4.13Å; W125-I366 HydrophobicContact CZ2-CG1 4.44Å; W125-I366 HydrophobicContact CZ2-CG2 3.66Å; W125-I366 HydrophobicContact CZ3-CD1 4.31Å
126D98.6Very high97.4Very high35 Ų3564.6 Ų64.619%0.18735%0.352CS..EExtended strand (participates in β ladder)trans-87.7110.4167.3-72.4-44.9000109.4V113 N114 H116V113-D126 WeakPolarHBondContact CA-O 3.47Å; N114-D126 PolarHBondContact N-O 3.45Å; N114-D126 PolarHBondContact O-N 3.09Å; H116-D126 IonicContact CD2-OD1 2.81Å; H116-D126 PolarHBondContact CD2-OD1 2.96Å; H116-D126 IonicContact CD2-OD2 3.49Å; H116-D126 PolarHBondContact CD2-OD2 3.03Å
127V98.8Very high97.4Very high1 Ų166 Ų661%0.00637%0.367CS..EExtended strand (participates in β ladder)trans-103.5115.1178.6-176.70000108.8A6 F31 V110 V113 T129 S137 A138 F140 V143A6-V127 HydrophobicContact CB-CG2 3.86Å; F31-V127 HydrophobicContact CD2-CG1 4.39Å; F31-V127 HydrophobicContact CE2-CG1 4.07Å; V110-V127 HydrophobicContact CG1-CG1 3.9Å; V110-V127 HydrophobicContact CG2-CG1 4.45Å; V113-V127 HydrophobicContact CG2-CG1 4.46Å; V113-V127 HydrophobicContact CG2-CG2 4.49Å; V127-T129 HydrophobicContact CG1-CG2 4.29Å; V127-S137 WeakPolarHBondContact O-CA 3.44Å; V127-A138 PolarHBondContact N-O 3.25Å; V127-A138 PolarHBondContact O-N 3.28Å; V127-A138 VanDerWaalsContact O-N 3.08Å; V127-F140 HydrophobicContact CB-CD2 3.93Å; V127-F140 HydrophobicContact CB-CE2 4.1Å; V127-F140 HydrophobicContact CG2-CD2 3.68Å; V127-F140 HydrophobicContact CG2-CE2 4.3Å; V127-F140 HydrophobicContact CG2-CG 4.44Å; V127-V143 HydrophobicContact CG2-CG2 4.13Å
128T98.7Very high97.4Very high26 Ų2662.1 Ų62.116%0.1635%0.346CS..EExtended strand (participates in β ladder)trans-99.8117178.5-54.90000110.3S111 S112 E136S111-T128 PolarHBondContact N-O 2.85Å; S111-T128 WeakPolarHBondContact OG-CG2 3.28Å; S111-T128 PolarHBondContact OG-O 3.35Å; S112-T128 PolarHBondContact N-O 2.86Å; S112-T128 PolarHBondContact O-N 3.01Å; S112-T128 WeakPolarHBondContact OG-CB 3.42Å; S112-T128 PolarHBondContact OG-OG1 2.95Å; T128-E136 CarbonylContact C-O 3.6Å; T128-E136 VanDerWaalsContact CA-O 3.3Å; T128-E136 WeakPolarHBondContact CA-O 3.45Å
129T98.6Very high97.5Very high13 Ų1361.3 Ų61.38%0.0834%0.343CS..EExtended strand (participates in β ladder)trans-108.4152.3179.8540000111.4F31 T108 F109 V110 V127 K135 E136F31-T129 HydrophobicContact CD1-CG2 3.72Å; F31-T129 HydrophobicContact CD2-CG2 4.21Å; F31-T129 HydrophobicContact CE1-CG2 3.78Å; F31-T129 HydrophobicContact CE2-CG2 4.26Å; F31-T129 HydrophobicContact CG-CG2 3.93Å; F31-T129 HydrophobicContact CZ-CG2 4.04Å; T108-T129 HydrophobicContact CG2-CG2 3.83Å; F109-T129 CarbonylContact O-C 3.54Å; F109-T129 VanDerWaalsContact O-CA 3.25Å; F109-T129 WeakPolarHBondContact O-CA 3.49Å; V110-T129 HydrophobicContact CG2-CG2 4.15Å; V127-T129 HydrophobicContact CG1-CG2 4.29Å; T129-K135 CarbonylContact O-C 3.54Å; T129-K135 VanDerWaalsContact O-CA 3.24Å; T129-K135 WeakPolarHBondContact O-CA 3.26Å; T129-E136 PolarHBondContact N-O 3.25Å; T129-E136 PolarHBondContact O-N 3.24Å
130E98.2Very high97.6Very high68 Ų6861.3 Ų61.332%0.31834%0.343SS..EExtended strand (participates in β ladder)trans-124.6123.8173.1-170.4176.8145.200109.2F109 K134 K135F109-E130 PolarHBondContact N-O 3.35Å; F109-E130 PolarHBondContact O-N 3.3Å; E130-K134 WeakPolarHBondContact CA-O 3.36Å; E130-K135 HydrophobicContact CB-CG 4.25Å; E130-K135 HydrophobicContact CG-CG 4.14Å; E130-K135 VanDerWaalsContact OE2-CE 3.24Å; E130-K135 WeakPolarHBondContact OE2-CE 3.47Å
131R96.9Very high97.7Very high128 Ų12860 Ų6048%0.48333%0.327SS..EExtended strand (participates in β ladder)trans-136.4128177.4176.6176.2175.9174.11.8108.9T108 G133 K134T108-R131 HydrophobicContact CG2-CB 4.47Å; R131-G133 PolarHBondContact O-N 3.46Å; R131-G133 VanDerWaalsContact O-N 3.15Å; R131-K134 PolarHBondContact N-O 3.09Å; R131-K134 WeakPolarHBondContact O-CB 3.36Å; R131-K134 PolarHBondContact O-N 3.15Å
132D95.6Very high97.8Very high134 Ų13454.5 Ų54.572%0.71729%0.293SS*.THydrogen-bonded Turntrans51.637.2-178.4-55.3-48.9000112.5K134D132-K134 PolarHBondContact O-N 2.64Å
133G93.7Very high97.9Very high60 Ų6052 Ų5262%0.61928%0.278SS*.THydrogen-bonded Turntrans75.7-2.5-177.400000115.4R131R131-G133 PolarHBondContact O-N 3.46Å; R131-G133 VanDerWaalsContact O-N 3.15Å
134K97.2Very high98Very high129 Ų12952 Ų5256%0.56128%0.278SS*.EExtended strand (participates in β ladder)trans-94.3124.9177.5-171.5-172.1178.8-156.30110.2E130 R131 D132 E136E130-K134 WeakPolarHBondContact CA-O 3.36Å; R131-K134 PolarHBondContact N-O 3.09Å; R131-K134 WeakPolarHBondContact O-CB 3.36Å; R131-K134 PolarHBondContact O-N 3.15Å; D132-K134 PolarHBondContact O-N 2.64Å; K134-E136 WeakPolarHBondContact CE-OE1 3.44Å; K134-E136 IonicContact NZ-OE1 2.96Å; K134-E136 PolarHBondContact NZ-OE1 3.45Å
135K97.7Very high98Very high133 Ų13349.7 Ų49.758%0.57827%0.267SS*.EExtended strand (participates in β ladder)trans-86.6136.2172.4-67.4-171.3178.3-173.30111.4T129 E130T129-K135 CarbonylContact O-C 3.54Å; T129-K135 VanDerWaalsContact O-CA 3.24Å; T129-K135 WeakPolarHBondContact O-CA 3.26Å; E130-K135 HydrophobicContact CB-CG 4.25Å; E130-K135 HydrophobicContact CG-CG 4.14Å; E130-K135 VanDerWaalsContact OE2-CE 3.24Å; E130-K135 WeakPolarHBondContact OE2-CE 3.47Å
136E97.9Very high98Very high103 Ų10350 Ų5048%0.48127%0.269SS..EExtended strand (participates in β ladder)trans-131.9152.3172-63.9-172.5167.900109T128 T129 K134T128-E136 CarbonylContact C-O 3.6Å; T128-E136 VanDerWaalsContact CA-O 3.3Å; T128-E136 WeakPolarHBondContact CA-O 3.45Å; T129-E136 PolarHBondContact N-O 3.25Å; T129-E136 PolarHBondContact O-N 3.24Å; K134-E136 WeakPolarHBondContact CE-OE1 3.44Å; K134-E136 IonicContact NZ-OE1 2.96Å; K134-E136 PolarHBondContact NZ-OE1 3.45Å
137S97.4Very high97.9Very high76 Ų7650.3 Ų50.353%0.53127%0.274SS..EExtended strand (participates in β ladder)trans-129.6139.3177-166.80000109.3V127V127-S137 WeakPolarHBondContact O-CA 3.44Å
138A98.3Very high97.7Very high41 Ų4151.8 Ų51.834%0.33929%0.289SS..EExtended strand (participates in β ladder)trans-144.5144.6179.100000111.4V127 F140V127-A138 PolarHBondContact N-O 3.25Å; V127-A138 PolarHBondContact O-N 3.28Å; V127-A138 VanDerWaalsContact O-N 3.08Å; A138-F140 HydrophobicContact CB-CD2 4.48Å; A138-F140 HydrophobicContact CB-CE2 3.83Å; A138-F140 WeakPolarHBondContact O-CD2 3.44Å
139V98.6Very high97.5Very high50 Ų5051.8 Ų51.830%0.30329%0.287SS..EExtended strand (participates in β ladder)trans-84.9133.9177.6-1730000110.6K4 Q124 W125K4-V139 PolarHBondContact NZ-O 3.39Å; Q124-V139 HydrophobicContact CB-CG1 3.83Å; Q124-V139 HydrophobicContact CG-CG1 4.18Å; W125-V139 WeakPolarHBondContact O-CA 3.27Å
140F98.8Very high97.4Very high6 Ų654.3 Ų54.33%0.02630%0.298CS..EExtended strand (participates in β ladder)trans-128.5148.2175.6-71.4-91.1000111.5K4 A6 T29 F31 Q124 W125 V127 A138 A142K4-F140 HydrophobicContact CB-CD1 3.93Å; A6-F140 HydrophobicContact CB-CB 4.14Å; A6-F140 HydrophobicContact CB-CD1 3.76Å; A6-F140 HydrophobicContact CB-CD2 3.8Å; A6-F140 HydrophobicContact CB-CE1 4.07Å; A6-F140 HydrophobicContact CB-CE2 4.09Å; A6-F140 HydrophobicContact CB-CG 3.62Å; A6-F140 HydrophobicContact CB-CZ 4.23Å; T29-F140 HydrophobicContact CG2-CZ 4.32Å; F31-F140 HydrophobicContact CE2-CE2 4.04Å; F31-F140 AromaticContact CE2-CZ 3.91Å; F31-F140 HydrophobicContact CE2-CZ 3.91Å; F31-F140 HydrophobicContact CZ-CE2 4Å; F31-F140 AromaticContact CZ-CZ 3.72Å; F31-F140 HydrophobicContact CZ-CZ 3.72Å; Q124-F140 CarbonylContact C-O 3.51Å; Q124-F140 VanDerWaalsContact CA-O 3.28Å; Q124-F140 WeakPolarHBondContact CA-O 3.27Å; W125-F140 PolarHBondContact N-O 3.46Å; W125-F140 PolarHBondContact O-N 3.33Å; V127-F140 HydrophobicContact CB-CD2 3.93Å; V127-F140 HydrophobicContact CB-CE2 4.1Å; V127-F140 HydrophobicContact CG2-CD2 3.68Å; V127-F140 HydrophobicContact CG2-CE2 4.3Å; V127-F140 HydrophobicContact CG2-CG 4.44Å; A138-F140 HydrophobicContact CB-CD2 4.48Å; A138-F140 HydrophobicContact CB-CE2 3.83Å; A138-F140 WeakPolarHBondContact O-CD2 3.44Å; F140-A142 VanDerWaalsContact C-N 3.34Å
141D98.7Very high97.2Very high39 Ų3951.4 Ų51.421%0.20929%0.285CS..SBendtrans-77.7-22.8178.3-57.8-48.1000112.6K3 K4 Q124 T365K3-D141 VanDerWaalsContact CA-OD2 3.26Å; K3-D141 WeakPolarHBondContact CA-OD2 3.2Å; K3-D141 HydrophobicContact CB-CB 3.87Å; K3-D141 HydrophobicContact CD-CB 4.46Å; K3-D141 HydrophobicContact CG-CB 4.31Å; K4-D141 PolarHBondContact N-OD2 2.98Å; K4-D141 WeakPolarHBondContact O-CB 3.39Å; K4-D141 PolarHBondContact O-N 2.55Å; Q124-D141 PolarHBondContact NE2-OD1 2.96Å; D141-T365 WeakPolarHBondContact O-CB 3.5Å; D141-T365 WeakPolarHBondContact O-CG2 3.38Å
142A98.7Very high97.2Very high0 Ų048.4 Ų48.40%027%0.274CS..EExtended strand (participates in β ladder)trans-155.7163.6174.400000112.6K4 V5 A6 F140 T365 I393K4-A142 PolarHBondContact O-N 2.65Å; V5-A142 WeakPolarHBondContact CA-O 3.41Å; V5-A142 HydrophobicContact CG1-CB 4.4Å; V5-A142 HydrophobicContact CG2-CB 4.4Å; A6-A142 PolarHBondContact N-O 3.25Å; F140-A142 VanDerWaalsContact C-N 3.34Å; A142-T365 CarbonylContact C-O 3.54Å; A142-T365 WeakPolarHBondContact CA-O 3.27Å; A142-T365 VanDerWaalsContact CB-O 3.27Å; A142-T365 WeakPolarHBondContact CB-O 3.43Å; A142-I393 HydrophobicContact CB-CB 4.32Å; A142-I393 HydrophobicContact CB-CD1 3.81Å; A142-I393 HydrophobicContact CB-CG1 3.81Å; A142-I393 HydrophobicContact CB-CG2 3.54Å
143V98.9Very high97.3Very high0 Ų044.6 Ų44.60%026%0.257CS..EExtended strand (participates in β ladder)trans-129.8133.2178.5-179.30000110.7A6 I8 V113 W125 V127 V145 T365 I366 A367A6-V143 HydrophobicContact CB-CG2 4.29Å; A6-V143 CarbonylContact O-C 3.5Å; A6-V143 WeakPolarHBondContact O-CA 3.45Å; I8-V143 HydrophobicContact CD1-CG1 3.83Å; I8-V143 HydrophobicContact CG1-CG1 4.25Å; V113-V143 HydrophobicContact CG1-CG1 4.29Å; V113-V143 HydrophobicContact CG1-CG2 3.98Å; W125-V143 HydrophobicContact CB-CG2 3.59Å; W125-V143 HydrophobicContact CD2-CG2 4.09Å; W125-V143 HydrophobicContact CG-CG2 3.51Å; V127-V143 HydrophobicContact CG2-CG2 4.13Å; V143-V145 HydrophobicContact CG1-CG2 4.17Å; V143-T365 PolarHBondContact N-O 2.95Å; V143-I366 HydrophobicContact CB-CD1 4.34Å; V143-I366 HydrophobicContact CB-CG1 4.06Å; V143-I366 HydrophobicContact CG1-CD1 4.41Å; V143-I366 HydrophobicContact CG1-CG1 4.36Å; V143-I366 CarbonylContact O-C 3.58Å; V143-I366 VanDerWaalsContact O-CA 3.26Å; V143-I366 WeakPolarHBondContact O-CA 3.47Å; V143-A367 PolarHBondContact O-N 3.35Å
144M98.9Very high97.4Very high0 Ų045.1 Ų45.10%025%0.246CC..EExtended strand (participates in β ladder)trans-113.4114.9168.9-59.2179.577.700109.6V5 A6 I7 I8 S17 C21 A367 I369 A389 I393V5-M144 HydrophobicContact CG1-CG 3.89Å; V5-M144 HydrophobicContact CG1-SD 4.08Å; A6-M144 PolarHBondContact O-N 3.16Å; I7-M144 WeakPolarHBondContact CA-O 3.2Å; I7-M144 HydrophobicContact CG1-CB 4.25Å; I8-M144 PolarHBondContact N-O 2.84Å; S17-M144 VanDerWaalsContact OG-CE 3.27Å; S17-M144 WeakPolarHBondContact OG-CE 3.34Å; C21-M144 VanDerWaalsContact SG-SD 3.69Å; M144-A367 CarbonylContact C-O 3.44Å; M144-A367 WeakPolarHBondContact CA-O 3.45Å; M144-I369 HydrophobicContact CB-CG1 4.44Å; M144-I369 HydrophobicContact CE-CD1 3.8Å; M144-I369 HydrophobicContact CE-CG1 3.84Å; M144-A389 HydrophobicContact CE-CB 3.78Å; M144-I393 HydrophobicContact CG-CD1 4.01Å; M144-I393 HydrophobicContact SD-CD1 4.25Å
145V98.6Very high97.2Very high1 Ų141.5 Ų41.51%0.00623%0.232CC..EExtended strand (participates in β ladder)trans-88.6108.8-178-176.80000109.6I8 V143 Y335 F337 I366 A367 V368 I369I8-V145 HydrophobicContact CD1-CG2 4.28Å; V143-V145 HydrophobicContact CG1-CG2 4.17Å; V145-Y335 HydrophobicContact CG1-CD1 3.85Å; V145-Y335 HydrophobicContact CG1-CE1 3.93Å; V145-F337 HydrophobicContact CG1-CE2 3.93Å; V145-F337 HydrophobicContact CG1-CZ 3.64Å; V145-F337 HydrophobicContact CG2-CE2 4.26Å; V145-I366 HydrophobicContact CG2-CD1 4.11Å; V145-I366 HydrophobicContact CG2-CG1 4.19Å; V145-A367 PolarHBondContact N-O 2.86Å; V145-V368 HydrophobicContact CB-CG2 4.42Å; V145-I369 PolarHBondContact O-N 3.41Å
146C98.7Very high97Very high8 Ų837.1 Ų37.15%0.05422%0.217CC..  trans-119.726.1-173.9-63.30000112.4I7 I8 S17 G148I7-C146 HydrophobicContact CG2-CB 4.47Å; I8-C146 CarbonylContact O-C 3.58Å; I8-C146 WeakPolarHBondContact O-CA 3.43Å; I8-C146 WeakPolarHBondContact O-CB 3.35Å; I8-C146 PolarHBondContact O-N 2.88Å; S17-C146 PolarHBondContact OG-SG 3.35Å; S17-C146 VanDerWaalsContact OG-SG 3.32Å; C146-G148 PolarHBondContact O-N 3.19Å
147S97.5Very high96.7Very high40 Ų4037.7 Ų37.728%0.2822%0.218SC..  trans-75.8-3.9-173.258.40000115.1I8I8-S147 PolarHBondContact O-N 2.92Å
148G94.9Very high96.4Very high32 Ų3243 Ų4333%0.3323%0.234SC..  trans69.7180-179.400000114.1C146C146-G148 PolarHBondContact O-N 3.19Å
149H95Very high96.3Very high26 Ų2644.9 Ų44.912%0.1225%0.245CC..SBendtrans-136.913.2-176.261.7-93000113.7F333 G370 F371 I426H149-F333 HydrophobicContact CB-CB 4.03Å; H149-G370 PolarHBondContact CE1-O 3.36Å; H149-G370 PolarHBondContact ND1-O 2.94Å; H149-F371 HydrophobicContact CB-CD2 4.11Å; H149-F371 HydrophobicContact CB-CE2 4.2Å; H149-I426 VanDerWaalsContact NE2-CD1 3.28Å; H149-I426 WeakPolarHBondContact NE2-CD1 3.49Å
150H95.4Very high96.1Very high66 Ų6643.4 Ų43.431%0.30623%0.234SC..SBendtrans-115.244175.6-62.7-47000111.4L40 A52 Y331L40-H150 HydrophobicContact CD1-CB 4.19Å; A52-H150 WeakPolarHBondContact CA-O 3.44Å; A52-H150 VanDerWaalsContact CB-O 3.26Å; A52-H150 WeakPolarHBondContact CB-O 3.38Å; H150-Y331 VanDerWaalsContact C-CD1 3.49Å; H150-Y331 HydrophobicContact CB-CD2 4.05Å; H150-Y331 HydrophobicContact CB-CE2 4.36Å; H150-Y331 HydrophobicContact CB-CG 4.18Å; H150-Y331 AromaticContact ND1-CD2 3.8Å
151V94.9Very high96.1Very high8 Ų846.5 Ų46.55%0.04826%0.255CS..SBendtrans-109.3-60.7-175.21790000109.9A52 R174A52-V151 HydrophobicContact CB-CG2 4.29Å; V151-R174 PolarHBondContact O-NH1 2.94Å
152Y96Very high96Very high65 Ų6545.1 Ų45.126%0.25525%0.251SS..EExtended strand (participates in β ladder)trans-83.5116.7-172.8-57-73.5000110Y331 S332 A334Y152-Y331 CarbonylContact O-C 3.59Å; Y152-Y331 WeakPolarHBondContact O-CA 3.47Å; Y152-Y331 WeakPolarHBondContact O-CB 3.24Å; Y152-S332 PolarHBondContact O-N 2.81Å; Y152-A334 HydrophobicContact CD2-CB 3.73Å; Y152-A334 HydrophobicContact CE2-CB 3.59Å; Y152-A334 HydrophobicContact CG-CB 4.41Å
153P96.9Very high96Very high53 Ų5346 Ų4634%0.34426%0.255SS..EExtended strand (participates in β ladder)trans-65.6136.8-175.727.8-34.6000111L155 H172P153-L155 PolarHBondContact O-N 3.03Å; P153-H172 HydrophobicContact CB-CB 4.17Å; P153-H172 WeakPolarHBondContact CB-ND1 3.16Å
154N95.6Very high95.8Very high72 Ų7252.2 Ų52.239%0.38529%0.288SS..  trans-8793.4169.1173.534.6000108.5P156 T329 G330N154-P156 VanDerWaalsContact O-CD 3.28Å; N154-P156 WeakPolarHBondContact O-CD 3.39Å; N154-T329 PolarHBondContact ND2-O 3.3Å; N154-T329 VanDerWaalsContact O-CB 3.31Å; N154-T329 WeakPolarHBondContact O-CB 3.31Å; N154-T329 PolarHBondContact O-OG1 3.42Å; N154-G330 PolarHBondContact N-O 2.89Å
155L94.2Very high95.7Very high53 Ų5357.7 Ų57.728%0.27731%0.314SS..  trans-116.884.1-175.1-171.162.9000111.7P153 K157 H172 F327P153-L155 PolarHBondContact O-N 3.03Å; L155-K157 VanDerWaalsContact C-N 3.26Å; L155-K157 HydrophobicContact CD2-CD 4.44Å; L155-K157 VanDerWaalsContact CD2-CE 3.44Å; L155-K157 HydrophobicContact CD2-CG 4.21Å; L155-K157 HydrophobicContact CG-CG 3.93Å; L155-K157 PolarHBondContact O-N 2.85Å; L155-H172 HydrophobicContact CD1-CB 4.42Å; L155-F327 HydrophobicContact CD1-CB 3.46Å; L155-F327 VanDerWaalsContact CD1-CB 3.46Å; L155-F327 HydrophobicContact CD1-CD1 4.08Å; L155-F327 HydrophobicContact CD1-CD2 3.87Å; L155-F327 HydrophobicContact CD1-CG 3.51Å
156P92.2Very high95.7Very high40 Ų4058.6 Ų58.626%0.2632%0.318SS..  trans-80.368.4-176.234-36.5000111.5N154 E158 S159 F160N154-P156 VanDerWaalsContact O-CD 3.28Å; N154-P156 WeakPolarHBondContact O-CD 3.39Å; P156-E158 VanDerWaalsContact C-N 3.26Å; P156-E158 PolarHBondContact O-N 2.71Å; P156-S159 WeakPolarHBondContact O-CB 3.19Å; P156-S159 PolarHBondContact O-N 2.7Å; P156-F160 HydrophobicContact CG-CE2 4.19Å; P156-F160 WeakPolarHBondContact O-CD2 3.27Å
157K92.6Very high95.6Very high115 Ų11565 Ų6550%0.535%0.345SS..G310 helixtrans-54.8-42.1-178-66.3-170177.9-179.40112.6L155 S159 F160 L163L155-K157 VanDerWaalsContact C-N 3.26Å; L155-K157 HydrophobicContact CD2-CD 4.44Å; L155-K157 VanDerWaalsContact CD2-CE 3.44Å; L155-K157 HydrophobicContact CD2-CG 4.21Å; L155-K157 HydrophobicContact CG-CG 3.93Å; L155-K157 PolarHBondContact O-N 2.85Å; K157-S159 PolarHBondContact O-N 3.06Å; K157-S159 VanDerWaalsContact O-N 3.13Å; K157-F160 PolarHBondContact O-N 3.21Å; K157-F160 VanDerWaalsContact O-N 3.15Å; K157-L163 HydrophobicContact CB-CD2 4.27Å; K157-L163 HydrophobicContact CG-CD2 4.36Å
158E91.8Very high95.6Very high188 Ų18864.4 Ų64.488%0.87935%0.345SS*.G310 helixtrans-64.9-13.9178.7-55.6-52.8133.800113.7P156 F160P156-E158 VanDerWaalsContact C-N 3.26Å; P156-E158 PolarHBondContact O-N 2.71Å; E158-F160 VanDerWaalsContact C-N 3.31Å
159S94.4Very high95.7Very high81 Ų8170.5 Ų70.557%0.56636%0.362SS*.G310 helixtrans-85.6-1176.9-58.50000113.8P156 K157P156-S159 WeakPolarHBondContact O-CB 3.19Å; P156-S159 PolarHBondContact O-N 2.7Å; K157-S159 PolarHBondContact O-N 3.06Å; K157-S159 VanDerWaalsContact O-N 3.13Å
160F96.1Very high95.8Very high18 Ų1871.7 Ų71.78%0.07937%0.373CS..SBendtrans-120.295.1-179.4-67.1-78.8000110.5P156 K157 E158 G162 L163 V190 V303 F306 F327P156-F160 HydrophobicContact CG-CE2 4.19Å; P156-F160 WeakPolarHBondContact O-CD2 3.27Å; K157-F160 PolarHBondContact O-N 3.21Å; K157-F160 VanDerWaalsContact O-N 3.15Å; E158-F160 VanDerWaalsContact C-N 3.31Å; F160-G162 PolarHBondContact O-N 3.09Å; F160-L163 HydrophobicContact CB-CB 4.07Å; F160-L163 HydrophobicContact CB-CD2 4.2Å; F160-L163 VanDerWaalsContact O-CB 3.28Å; F160-L163 WeakPolarHBondContact O-CB 3.47Å; F160-L163 PolarHBondContact O-N 3.15Å; F160-V190 HydrophobicContact CE1-CG1 3.96Å; F160-V190 HydrophobicContact CZ-CG1 3.63Å; F160-V303 HydrophobicContact CD1-CB 4.11Å; F160-V303 HydrophobicContact CE1-CB 4.28Å; F160-F306 HydrophobicContact CB-CD2 4.13Å; F160-F306 HydrophobicContact CB-CE2 3.96Å; F160-F306 HydrophobicContact CD1-CE2 4.05Å; F160-F306 HydrophobicContact CG-CE2 4.22Å; F160-F327 AromaticContact CD2-CE1 3.56Å; F160-F327 HydrophobicContact CD2-CE1 3.56Å; F160-F327 HydrophobicContact CD2-CZ 4.13Å; F160-F327 HydrophobicContact CE1-CE1 4.42Å; F160-F327 HydrophobicContact CE2-CD1 4.07Å; F160-F327 AromaticContact CE2-CE1 3.41Å; F160-F327 HydrophobicContact CE2-CE1 3.41Å; F160-F327 VanDerWaalsContact CE2-CE1 3.41Å; F160-F327 HydrophobicContact CE2-CZ 4.39Å; F160-F327 HydrophobicContact CG-CE1 4.15Å; F160-F327 HydrophobicContact CG-CZ 4.45Å; F160-F327 AromaticContact CZ-CE1 3.87Å; F160-F327 HydrophobicContact CZ-CE1 3.87Å
161P97.8Very high95.9Very high71 Ų7170.4 Ų70.446%0.46137%0.367SS..THydrogen-bonded Turntrans-51.7135.3177.8-27.635.8000112L163 E305 F306P161-L163 VanDerWaalsContact C-N 3.25Å; P161-L163 PolarHBondContact O-N 3.43Å; P161-E305 HydrophobicContact CB-CB 4.45Å; P161-E305 HydrophobicContact CB-CG 4.28Å; P161-E305 CarbonylContact O-C 3.59Å; P161-E305 WeakPolarHBondContact O-CA 3.35Å; P161-F306 PolarHBondContact O-N 2.96Å
162G97.2Very high96.1Very high11 Ų1170.2 Ų70.211%0.11337%0.365CS..THydrogen-bonded Turntrans75.3-0.6177.300000116.3F160 N164 H165 F306F160-G162 PolarHBondContact O-N 3.09Å; G162-N164 WeakPolarHBondContact CA-OD1 3.37Å; G162-N164 PolarHBondContact O-N 3.14Å; G162-N164 VanDerWaalsContact O-N 3.16Å; G162-H165 WeakPolarHBondContact O-CB 3.23Å; G162-H165 PolarHBondContact O-N 3.2Å; G162-F306 WeakPolarHBondContact CA-O 3.27Å
163L97.5Very high96.2Very high18 Ų1867.3 Ų67.39%0.09435%0.354CS..G310 helixtrans-58.3-31.6-179.6-179.863000112.8K157 F160 P161 H165 F166 F306 F327K157-L163 HydrophobicContact CB-CD2 4.27Å; K157-L163 HydrophobicContact CG-CD2 4.36Å; F160-L163 HydrophobicContact CB-CB 4.07Å; F160-L163 HydrophobicContact CB-CD2 4.2Å; F160-L163 VanDerWaalsContact O-CB 3.28Å; F160-L163 WeakPolarHBondContact O-CB 3.47Å; F160-L163 PolarHBondContact O-N 3.15Å; P161-L163 VanDerWaalsContact C-N 3.25Å; P161-L163 PolarHBondContact O-N 3.43Å; L163-H165 PolarHBondContact O-N 3.22Å; L163-F166 WeakPolarHBondContact O-CB 3.37Å; L163-F166 PolarHBondContact O-N 2.72Å; L163-F306 HydrophobicContact CB-CD2 4.04Å; L163-F306 HydrophobicContact CD1-CD1 4.5Å; L163-F306 HydrophobicContact CD1-CD2 3.97Å; L163-F306 HydrophobicContact CD1-CE2 3.96Å; L163-F306 HydrophobicContact CD1-CG 4.24Å; L163-F306 HydrophobicContact CD1-CZ 4.24Å; L163-F327 HydrophobicContact CD1-CE2 4.25Å; L163-F327 HydrophobicContact CD1-CZ 4.13Å; L163-F327 HydrophobicContact CD2-CE2 4.12Å; L163-F327 HydrophobicContact CD2-CZ 3.75Å
164N96Very high96.3Very high130 Ų13065.4 Ų65.470%0.69534%0.34SS*.G310 helixtrans-64.1-19.917461-48.4000114G162G162-N164 WeakPolarHBondContact CA-OD1 3.37Å; G162-N164 PolarHBondContact O-N 3.14Å; G162-N164 VanDerWaalsContact O-N 3.16Å
165H96.5Very high96.4Very high116 Ų11666.1 Ų66.154%0.53734%0.344SS..G310 helixtrans-90.6-17.2177-58-61.3000113G162 L163 K167 E308G162-H165 WeakPolarHBondContact O-CB 3.23Å; G162-H165 PolarHBondContact O-N 3.2Å; L163-H165 PolarHBondContact O-N 3.22Å; H165-K167 PolarHBondContact O-N 2.74Å; H165-E308 WeakPolarHBondContact O-CA 3.18Å
166F98.1Very high96.7Very high19 Ų1963.7 Ų63.78%0.08333%0.331CS..  trans-63.1124.3-178.1-176.9-111.5000111.6L163 F306 T307 I322 V325L163-F166 WeakPolarHBondContact O-CB 3.37Å; L163-F166 PolarHBondContact O-N 2.72Å; F166-F306 HydrophobicContact CD2-CD1 4.36Å; F166-T307 WeakPolarHBondContact CA-O 3.46Å; F166-I322 HydrophobicContact CE2-CB 3.89Å; F166-I322 HydrophobicContact CE2-CG2 4.2Å; F166-I322 HydrophobicContact CZ-CB 3.93Å; F166-I322 HydrophobicContact CZ-CG2 3.77Å; F166-I322 VanDerWaalsContact CZ-O 3.29Å; F166-I322 WeakPolarHBondContact CZ-O 3.44Å; F166-V325 HydrophobicContact CD1-CG2 4.16Å; F166-V325 HydrophobicContact CE1-CB 4.43Å; F166-V325 HydrophobicContact CE1-CG2 3.59Å; F166-V325 HydrophobicContact CE2-CG2 4.49Å; F166-V325 HydrophobicContact CZ-CG2 3.8Å
167K98Very high96.9Very high143 Ų14363 Ų6362%0.62232%0.324SS*.  trans-88.9-12.9-175.1-67.4179.6176.2164.70113.7H165 E308H165-K167 PolarHBondContact O-N 2.74Å; K167-E308 WeakPolarHBondContact CB-O 3.16Å; K167-E308 HydrophobicContact CD-CB 4.12Å; K167-E308 WeakPolarHBondContact CE-OE1 3.26Å; K167-E308 WeakPolarHBondContact CE-OE2 3.39Å; K167-E308 HydrophobicContact CG-CB 4.26Å; K167-E308 PolarHBondContact N-O 2.68Å; K167-E308 IonicContact NZ-OE1 3.57Å; K167-E308 PolarHBondContact NZ-OE1 3.26Å; K167-E308 IonicContact NZ-OE2 2.95Å; K167-E308 PolarHBondContact NZ-OE2 2.9Å
168G97Very high97.2Very high28 Ų2861.5 Ų61.529%0.28932%0.319SS..SBendtrans-78.1177.417800000113.3D323G168-D323 WeakPolarHBondContact CA-O 3.37Å
169K96.9Very high97.5Very high160 Ų16054.3 Ų54.370%0.69629%0.288SS*.EExtended strand (participates in β ladder)trans-74.4140.6176.8-68.9-174.8179.81800110.5D323 C324 V325K169-D323 PolarHBondContact N-O 2.98Å; K169-C324 CarbonylContact O-C 3.41Å; K169-C324 VanDerWaalsContact O-CA 3.24Å; K169-C324 WeakPolarHBondContact O-CA 3.48Å; K169-C324 PolarHBondContact O-SG 2.91Å; K169-V325 PolarHBondContact O-N 3.41Å
170C97.1Very high97.6Very high50 Ų5053.2 Ų53.234%0.33829%0.29SS..EExtended strand (participates in β ladder)trans-139.5123.2179.4165.50000110.3V325 F327C170-V325 WeakPolarHBondContact CA-O 3.19Å; C170-F327 WeakPolarHBondContact SG-CE2 3.48Å
171F97.9Very high97.6Very high40 Ų4057.9 Ų57.918%0.17532%0.32CS..EExtended strand (participates in β ladder)trans-152.5170.1178.761.8-91.6000112.3D175 F182 C324 V325 I326 F327F171-D175 HydrophobicContact CB-CB 4.45Å; F171-D175 HydrophobicContact CD2-CB 3.93Å; F171-D175 HydrophobicContact CG-CB 4.5Å; F171-F182 HydrophobicContact CE1-CE1 4.18Å; F171-F182 AromaticContact CE1-CZ 3.87Å; F171-F182 HydrophobicContact CE1-CZ 3.87Å; F171-F182 HydrophobicContact CZ-CE1 4.16Å; F171-F182 AromaticContact CZ-CZ 3.55Å; F171-F182 HydrophobicContact CZ-CZ 3.55Å; F171-C324 WeakPolarHBondContact CE1-SG 3.45Å; F171-V325 PolarHBondContact N-O 3.36Å; F171-V325 VanDerWaalsContact N-O 3.15Å; F171-I326 HydrophobicContact CE1-CG1 4.19Å; F171-I326 HydrophobicContact CE2-CD1 4.15Å; F171-I326 HydrophobicContact CE2-CG1 3.97Å; F171-I326 HydrophobicContact CE2-CG2 4.02Å; F171-I326 HydrophobicContact CZ-CD1 3.72Å; F171-I326 HydrophobicContact CZ-CG1 3.61Å; F171-I326 CarbonylContact O-C 3.49Å; F171-I326 WeakPolarHBondContact O-CA 3.4Å; F171-F327 PolarHBondContact O-N 3.37Å
172H98.6Very high97.6Very high3 Ų355.3 Ų55.31%0.01430%0.301CS..EExtended strand (participates in β ladder)trans-91.6154.7179.9-178-95.2000111.4P153 L155 R174 D175 F327 G330 Y331P153-H172 HydrophobicContact CB-CB 4.17Å; P153-H172 WeakPolarHBondContact CB-ND1 3.16Å; L155-H172 HydrophobicContact CD1-CB 4.42Å; H172-R174 VanDerWaalsContact ND1-CB 3.28Å; H172-R174 WeakPolarHBondContact ND1-CB 3.47Å; H172-R174 PolarHBondContact ND1-N 2.98Å; H172-R174 VanDerWaalsContact ND1-N 3.14Å; H172-R174 PolarHBondContact O-N 2.89Å; H172-D175 PolarHBondContact O-N 3.48Å; H172-F327 CarbonylContact C-O 3.56Å; H172-F327 WeakPolarHBondContact CA-O 3.43Å; H172-F327 PolarHBondContact CD2-O 3.41Å; H172-F327 PolarHBondContact NE2-O 2.85Å; H172-G330 PolarHBondContact CE1-O 3.38Å; H172-G330 VanDerWaalsContact CE1-O 3.29Å; H172-G330 PolarHBondContact NE2-O 2.98Å; H172-Y331 AromaticContact CE1-CE1 3.92Å; H172-Y331 AromaticContact CE1-CZ 3.95Å
173S98.6Very high97.6Very high5 Ų560.1 Ų60.14%0.03532%0.324CS..G310 helixtrans-51.7-26179.764.20000114.5D175 Y176 F327S173-D175 PolarHBondContact O-N 3.23Å; S173-Y176 WeakPolarHBondContact O-CB 3.31Å; S173-Y176 PolarHBondContact O-N 3.3Å; S173-Y176 VanDerWaalsContact O-N 3.16Å; S173-F327 PolarHBondContact N-O 3.49Å
174R98.4Very high97.7Very high13 Ų1361.1 Ų61.15%0.04934%0.339CS..G310 helixtrans-51.4-36.1171.6-179.3-176.3170.56913.3113.5A47 E48 R51 S53 V151 H172 Y331A47-R174 HydrophobicContact CB-CG 4.35Å; E48-R174 PolarHBondContact O-NH2 3.03Å; R51-R174 PolarHBondContact O-NH1 2.92Å; R51-R174 PolarHBondContact O-NH2 3.16Å; S53-R174 VanDerWaalsContact CB-O 3.25Å; S53-R174 WeakPolarHBondContact CB-O 3.47Å; S53-R174 PolarHBondContact OG-O 3.25Å; V151-R174 PolarHBondContact O-NH1 2.94Å; H172-R174 VanDerWaalsContact ND1-CB 3.28Å; H172-R174 WeakPolarHBondContact ND1-CB 3.47Å; H172-R174 PolarHBondContact ND1-N 2.98Å; H172-R174 VanDerWaalsContact ND1-N 3.14Å; H172-R174 PolarHBondContact O-N 2.89Å; R174-Y331 HydrophobicContact CB-CE1 4.24Å
175D98.4Very high97.8Very high86 Ų8658.8 Ų58.846%0.4632%0.323SS..G310 helixtrans-96.3-5-176-56.8-44.5000112.8F171 H172 S173F171-D175 HydrophobicContact CB-CB 4.45Å; F171-D175 HydrophobicContact CD2-CB 3.93Å; F171-D175 HydrophobicContact CG-CB 4.5Å; H172-D175 PolarHBondContact O-N 3.48Å; S173-D175 PolarHBondContact O-N 3.23Å
176Y98.6Very high97.9Very high2 Ų255.2 Ų55.21%0.00831%0.305CS..  trans-70.5137.1170.4-177.7-100.9000110.4Y55 S173 F182 I199 E202 L203 I326Y55-Y176 VanDerWaalsContact CB-CD1 3.45Å; Y55-Y176 HydrophobicContact CD1-CD1 4.19Å; Y55-Y176 HydrophobicContact CD2-CD1 4.49Å; Y55-Y176 HydrophobicContact CD2-CE1 4.42Å; Y55-Y176 AromaticContact CG-CD1 3.82Å; Y55-Y176 HydrophobicContact CG-CD1 3.82Å; Y55-Y176 HydrophobicContact CG-CE1 4.17Å; S173-Y176 WeakPolarHBondContact O-CB 3.31Å; S173-Y176 PolarHBondContact O-N 3.3Å; S173-Y176 VanDerWaalsContact O-N 3.16Å; Y176-F182 HydrophobicContact CD2-CE2 4.03Å; Y176-F182 HydrophobicContact CE2-CD2 4.19Å; Y176-F182 AromaticContact CE2-CE2 3.82Å; Y176-F182 HydrophobicContact CE2-CE2 3.82Å; Y176-I199 HydrophobicContact CD1-CB 4.43Å; Y176-I199 HydrophobicContact CD1-CD1 3.75Å; Y176-I199 HydrophobicContact CD1-CG1 3.47Å; Y176-I199 VanDerWaalsContact CD1-CG1 3.47Å; Y176-I199 HydrophobicContact CD1-CG2 4.28Å; Y176-I199 HydrophobicContact CD2-CG2 4.04Å; Y176-I199 HydrophobicContact CE1-CB 4.45Å; Y176-I199 HydrophobicContact CE1-CG1 3.81Å; Y176-I199 HydrophobicContact CE1-CG2 4.3Å; Y176-I199 HydrophobicContact CE2-CG2 4.04Å; Y176-I199 HydrophobicContact CG-CD1 3.82Å; Y176-I199 HydrophobicContact CG-CG1 3.94Å; Y176-I199 HydrophobicContact CG-CG2 4.16Å; Y176-E202 WeakPolarHBondContact CE1-OE1 3.49Å; Y176-E202 VanDerWaalsContact CZ-OE1 3.31Å; Y176-E202 PolarHBondContact OH-OE1 2.89Å; Y176-L203 HydrophobicContact CE2-CD1 4.48Å; Y176-L203 HydrophobicContact CE2-CD2 3.96Å; Y176-L203 HydrophobicContact CE2-CG 4.29Å; Y176-I326 HydrophobicContact CD2-CD1 4.2Å
177K98.4Very high97.9Very high26 Ų2654.3 Ų54.311%0.11330%0.301CS..  trans-134.7-52.6-177.5-66.8-70.4172.9179.70113.6F43 S44 D45 S53 I54 K56F43-K177 HydrophobicContact CE2-CD 3.79Å; F43-K177 HydrophobicContact CZ-CD 4.18Å; S44-K177 WeakPolarHBondContact O-CE 3.31Å; S44-K177 PolarHBondContact O-NZ 3.43Å; D45-K177 WeakPolarHBondContact O-CG 3.32Å; S53-K177 WeakPolarHBondContact OG-CE 3.5Å; S53-K177 PolarHBondContact OG-NZ 3.09Å; I54-K177 PolarHBondContact O-NZ 2.92Å; K56-K177 WeakPolarHBondContact CB-O 3.33Å; K56-K177 PolarHBondContact N-O 2.65Å
178E97.6Very high98Very high84 Ų8447.5 Ų47.539%0.39327%0.271SS..  trans-144.5153.8-177-65.8-170.3172.600110.8K56K56-E178 HydrophobicContact CB-CG 4.19Å; K56-E178 HydrophobicContact CD-CG 3.89Å; K56-E178 WeakPolarHBondContact CD-OE1 3.21Å; K56-E178 WeakPolarHBondContact CE-OE1 3.21Å; K56-E178 IonicContact NZ-OE1 3.84Å; K56-E178 PolarHBondContact NZ-OE1 3.26Å
179P97.8Very high98Very high36 Ų3646.2 Ų46.223%0.23426%0.258CS..SBendtrans-81.4-15.6-175.330.2-34.8000114.4V181 F182 E202 L203P179-V181 VanDerWaalsContact C-N 3.28Å; P179-V181 PolarHBondContact O-N 2.97Å; P179-V181 VanDerWaalsContact O-N 3.09Å; P179-F182 WeakPolarHBondContact O-CB 3.46Å; P179-F182 PolarHBondContact O-N 3.26Å; P179-E202 HydrophobicContact CB-CG 4.03Å; P179-E202 HydrophobicContact CG-CG 3.94Å; P179-L203 HydrophobicContact CB-CD2 3.98Å
180G96.9Very high98.1Very high58 Ų5838.8 Ų38.860%0.59823%0.226SC*.G310 helixtrans-56.2-35.5-165.200000115.2F182 N183G180-F182 PolarHBondContact O-N 3.09Å; G180-N183 PolarHBondContact O-N 2.95Å
181V96.3Very high98.2Very high117 Ų11737.1 Ų37.171%0.70922%0.217SC*.G310 helixtrans-73.9-5.9179.2-58.70000114.1P179P179-V181 VanDerWaalsContact C-N 3.28Å; P179-V181 PolarHBondContact O-N 2.97Å; P179-V181 VanDerWaalsContact O-N 3.09Å
182F98Very high98.2Very high17 Ų1736.1 Ų36.18%0.07521%0.213CC..G310 helixtrans-105.47.2-179.5-58-79.5000113.3F171 Y176 P179 G180 G184 K185 V187 L203 A207 C324 I326F171-F182 HydrophobicContact CE1-CE1 4.18Å; F171-F182 AromaticContact CE1-CZ 3.87Å; F171-F182 HydrophobicContact CE1-CZ 3.87Å; F171-F182 HydrophobicContact CZ-CE1 4.16Å; F171-F182 AromaticContact CZ-CZ 3.55Å; F171-F182 HydrophobicContact CZ-CZ 3.55Å; Y176-F182 HydrophobicContact CD2-CE2 4.03Å; Y176-F182 HydrophobicContact CE2-CD2 4.19Å; Y176-F182 AromaticContact CE2-CE2 3.82Å; Y176-F182 HydrophobicContact CE2-CE2 3.82Å; P179-F182 WeakPolarHBondContact O-CB 3.46Å; P179-F182 PolarHBondContact O-N 3.26Å; G180-F182 PolarHBondContact O-N 3.09Å; F182-G184 PolarHBondContact O-N 2.94Å; F182-K185 HydrophobicContact CB-CB 4.47Å; F182-K185 VanDerWaalsContact O-CB 3.25Å; F182-K185 WeakPolarHBondContact O-CB 3.34Å; F182-K185 PolarHBondContact O-N 3.3Å; F182-V187 HydrophobicContact CB-CG2 4.43Å; F182-V187 HydrophobicContact CD1-CG2 3.9Å; F182-L203 HydrophobicContact CB-CD2 3.5Å; F182-L203 HydrophobicContact CD1-CD2 4.48Å; F182-L203 HydrophobicContact CD2-CD2 3.45Å; F182-L203 VanDerWaalsContact CD2-CD2 3.45Å; F182-L203 HydrophobicContact CE2-CD2 4.34Å; F182-L203 HydrophobicContact CG-CD2 3.55Å; F182-A207 WeakPolarHBondContact O-CA 3.42Å; F182-C324 HydrophobicContact CD1-CB 4.38Å; F182-C324 HydrophobicContact CE1-CB 4.03Å; F182-I326 HydrophobicContact CE1-CD1 4.46Å; F182-I326 HydrophobicContact CZ-CD1 4.42Å
183N97.9Very high98.1Very high111 Ų11137.5 Ų37.559%0.59423%0.228SC*.THydrogen-bonded Turntrans-58124.9177.3-174.860.8000111.3G180 K185 T206G180-N183 PolarHBondContact O-N 2.95Å; N183-K185 PolarHBondContact O-N 2.94Å; N183-T206 WeakPolarHBondContact CA-O 3.46Å; N183-T206 PolarHBondContact OD1-O 2.89Å
184G98Very high98.1Very high40 Ų4038.9 Ų38.941%0.41224%0.235SC..THydrogen-bonded Turntrans64.721.8-176.700000114.5F182 T206F182-G184 PolarHBondContact O-N 2.94Å; G184-T206 PolarHBondContact N-O 3.24Å
185K98.4Very high98.1Very high80 Ų8040 Ų4035%0.34825%0.245SC..  trans-100154.9179.5-61.4-62-175.3179.50112.6F182 N183 V187 A207 E208 Q209 D323F182-K185 HydrophobicContact CB-CB 4.47Å; F182-K185 VanDerWaalsContact O-CB 3.25Å; F182-K185 WeakPolarHBondContact O-CB 3.34Å; F182-K185 PolarHBondContact O-N 3.3Å; N183-K185 PolarHBondContact O-N 2.94Å; K185-V187 HydrophobicContact CB-CG2 4.17Å; K185-A207 CarbonylContact O-C 3.57Å; K185-A207 WeakPolarHBondContact O-CB 3.42Å; K185-E208 PolarHBondContact O-N 2.77Å; K185-Q209 PolarHBondContact O-N 2.82Å; K185-D323 WeakPolarHBondContact CA-OD2 3.31Å; K185-D323 HydrophobicContact CB-CB 4.12Å; K185-D323 HydrophobicContact CD-CB 3.84Å; K185-D323 WeakPolarHBondContact CD-OD1 3.42Å; K185-D323 WeakPolarHBondContact CD-OD2 3.15Å; K185-D323 HydrophobicContact CG-CB 4.47Å; K185-D323 IonicContact NZ-OD1 2.91Å; K185-D323 PolarHBondContact NZ-OD1 2.63Å
186R98.6Very high98.1Very high42 Ų4235.9 Ų35.916%0.15822%0.223CC..EExtended strand (participates in β ladder)trans-98.1112.7173.6-61.9173.563.675.21.3108.6E208 Q209 F319 E320 G321 D323 C324R186-E208 WeakPolarHBondContact CD-OE1 3.19Å; R186-E208 HydrophobicContact CG-CB 4.2Å; R186-E208 HydrophobicContact CG-CG 4.42Å; R186-E208 IonicContact CZ-OE1 3.35Å; R186-E208 IonicContact NE-OE1 3.71Å; R186-E208 IonicContact NH1-OE1 2.83Å; R186-E208 PolarHBondContact NH1-OE1 2.64Å; R186-Q209 WeakPolarHBondContact CA-O 3.49Å; R186-Q209 VanDerWaalsContact NH2-OE1 3.12Å; R186-F319 HydrophobicContact CB-CE2 4.38Å; R186-F319 HydrophobicContact CB-CZ 4Å; R186-F319 VanDerWaalsContact NH2-CD2 3.32Å; R186-E320 VanDerWaalsContact CZ-O 3.24Å; R186-E320 PolarHBondContact NE-O 2.88Å; R186-E320 PolarHBondContact NH2-O 3.03Å; R186-G321 WeakPolarHBondContact CB-O 3.14Å; R186-G321 VanDerWaalsContact CD-O 3.23Å; R186-G321 WeakPolarHBondContact CD-O 3.4Å; R186-G321 PolarHBondContact NE-O 3.44Å; R186-D323 PolarHBondContact N-OD2 3.48Å; R186-D323 PolarHBondContact O-N 2.73Å; R186-C324 PolarHBondContact O-N 3.48Å
187V98.8Very high98.1Very high0 Ų035.8 Ų35.80%022%0.223CC..EExtended strand (participates in β ladder)trans-121.2127.4-169.3-171.60000111.6F182 K185 V189 L203 Q209 V210 M211 C324 I326F182-V187 HydrophobicContact CB-CG2 4.43Å; F182-V187 HydrophobicContact CD1-CG2 3.9Å; K185-V187 HydrophobicContact CB-CG2 4.17Å; V187-V189 HydrophobicContact CG1-CG2 4.45Å; V187-L203 HydrophobicContact CB-CD1 4.26Å; V187-L203 HydrophobicContact CG1-CD1 3.78Å; V187-L203 HydrophobicContact CG2-CD1 4.36Å; V187-Q209 PolarHBondContact N-O 2.83Å; V187-V210 WeakPolarHBondContact O-CA 3.47Å; V187-M211 PolarHBondContact O-N 3.24Å; V187-C324 WeakPolarHBondContact CA-O 3.42Å; V187-C324 HydrophobicContact CG1-CB 4.39Å; V187-C324 HydrophobicContact CG2-CB 4.43Å; V187-I326 HydrophobicContact CG1-CD1 3.9Å; V187-I326 HydrophobicContact CG1-CG1 4.04Å
188L98.8Very high98.2Very high0 Ų035.6 Ų35.60%022%0.223CC..EExtended strand (participates in β ladder)trans-100.7122.8170.1176.463000109.8V190 M211 V303 F306 A311 F313 F319 I322 C324 V325 I326L188-V190 HydrophobicContact CD2-CG2 4.23Å; L188-V190 HydrophobicContact CG-CG2 4.14Å; L188-M211 CarbonylContact C-O 3.59Å; L188-M211 WeakPolarHBondContact CA-O 3.5Å; L188-M211 HydrophobicContact CD1-CB 4.17Å; L188-M211 HydrophobicContact CD1-CG 4.31Å; L188-V303 HydrophobicContact CD2-CG2 3.99Å; L188-F306 HydrophobicContact CD2-CE1 3.84Å; L188-F306 HydrophobicContact CD2-CZ 3.93Å; L188-A311 HydrophobicContact CD2-CB 3.73Å; L188-F313 HydrophobicContact CD1-CE1 4.01Å; L188-F313 HydrophobicContact CD1-CZ 4.08Å; L188-F319 HydrophobicContact CB-CD1 4.19Å; L188-F319 HydrophobicContact CB-CE1 4.15Å; L188-I322 HydrophobicContact CB-CD1 4.28Å; L188-I322 HydrophobicContact CB-CG2 4.16Å; L188-I322 HydrophobicContact CD2-CD1 4.17Å; L188-C324 PolarHBondContact N-O 2.94Å; L188-V325 HydrophobicContact CB-CG2 4.37Å; L188-V325 HydrophobicContact CD2-CG1 4.43Å; L188-V325 HydrophobicContact CD2-CG2 4.44Å; L188-V325 CarbonylContact O-C 3.58Å; L188-V325 VanDerWaalsContact O-CA 3.31Å; L188-V325 WeakPolarHBondContact O-CA 3.39Å; L188-I326 PolarHBondContact O-N 3.31Å
189V98.8Very high98.2Very high0 Ų031.6 Ų31.60%020%0.204CC..EExtended strand (participates in β ladder)trans-102.3119.4171.6-177.50000108.9V187 I199 A200 V210 M211 I212 S213 I326 A328V187-V189 HydrophobicContact CG1-CG2 4.45Å; V189-I199 HydrophobicContact CG2-CG2 4.44Å; V189-A200 HydrophobicContact CG2-CB 4.14Å; V189-V210 HydrophobicContact CG2-CG1 4.45Å; V189-M211 PolarHBondContact N-O 2.77Å; V189-I212 HydrophobicContact CB-CG1 4.46Å; V189-I212 CarbonylContact O-C 3.54Å; V189-I212 VanDerWaalsContact O-CA 3.27Å; V189-I212 WeakPolarHBondContact O-CA 3.33Å; V189-S213 PolarHBondContact O-N 2.99Å; V189-I326 CarbonylContact C-O 3.52Å; V189-I326 WeakPolarHBondContact CA-O 3.5Å; V189-I326 HydrophobicContact CG2-CB 4.46Å; V189-A328 HydrophobicContact CG1-CB 4.06Å
190V98.7Very high98.3Very high4 Ų429.9 Ų29.92%0.02419%0.193CC..EExtended strand (participates in β ladder)trans-97.5111.6179.1-179.10000109.2F160 L188 V303 V325 I326 F327 A328 T329F160-V190 HydrophobicContact CE1-CG1 3.96Å; F160-V190 HydrophobicContact CZ-CG1 3.63Å; L188-V190 HydrophobicContact CD2-CG2 4.23Å; L188-V190 HydrophobicContact CG-CG2 4.14Å; V190-V303 HydrophobicContact CG2-CG2 4.49Å; V190-V325 HydrophobicContact CG2-CG1 3.92Å; V190-I326 PolarHBondContact N-O 2.78Å; V190-F327 HydrophobicContact CB-CD1 3.88Å; V190-F327 HydrophobicContact CB-CE1 4.05Å; V190-F327 HydrophobicContact CG1-CD1 4Å; V190-F327 HydrophobicContact CG1-CE1 4.02Å; V190-F327 HydrophobicContact CG2-CD1 4.33Å; V190-F327 HydrophobicContact CG2-CE1 4.06Å; V190-F327 HydrophobicContact CG2-CZ 4.42Å; V190-A328 CarbonylContact O-C 3.49Å; V190-A328 WeakPolarHBondContact O-CA 3.44Å; V190-A328 PolarHBondContact O-N 2.74Å; V190-T329 HydrophobicContact CG1-CG2 4.22Å
191G98.1Very high98.4Very high16 Ų1627.3 Ų27.317%0.16517%0.166CC..  trans116.3124.7179.500000113.3G193 S213G191-G193 PolarHBondContact O-N 2.91Å; G191-S213 PolarHBondContact N-O 3.17Å
192L98.3Very high98.5Very high18 Ų1822.9 Ų22.99%0.09414%0.138CC..  trans-99.354.3179.3-167.674.7000111.3C197 I212 S214 L271 V283L192-C197 VanDerWaalsContact CD1-SG 3.59Å; L192-I212 HydrophobicContact CB-CG2 4.39Å; L192-I212 HydrophobicContact CD1-CD1 4.13Å; L192-I212 HydrophobicContact CD1-CG2 3.8Å; L192-S214 WeakPolarHBondContact CB-OG 3.45Å; L192-L271 HydrophobicContact CD1-CD2 3.9Å; L192-L271 HydrophobicContact CD2-CD2 3.75Å; L192-L271 HydrophobicContact CG-CD2 4.42Å; L192-V283 WeakPolarHBondContact O-CG2 2.96Å
193G97.5Very high98.5Very high32 Ų3222 Ų2233%0.3313%0.134SC..SBendtrans-100.5177.1169.800000111.6G191 S195 G196 C197G191-G193 PolarHBondContact O-N 2.91Å; G193-S195 VanDerWaalsContact C-N 3.35Å; G193-S195 PolarHBondContact O-N 3.47Å; G193-G196 PolarHBondContact O-N 3.43Å; G193-C197 PolarHBondContact O-N 2.77Å; G193-C197 PolarHBondContact O-SG 3.16Å; G193-C197 VanDerWaalsContact O-SG 3.37Å
194N98.5Very high98.5Very high34 Ų3417.2 Ų17.218%0.18211%0.109CC..Hα-helixtrans-50.7-50.3179-76.9-49.3000112.8G196 C197 D198 E281 V283 F284N194-G196 PolarHBondContact O-N 3.44Å; N194-C197 PolarHBondContact O-N 3.32Å; N194-D198 WeakPolarHBondContact O-CB 3.24Å; N194-D198 PolarHBondContact O-N 2.9Å; N194-E281 PolarHBondContact ND2-OE1 2.91Å; N194-V283 VanDerWaalsContact OD1-CA 3.31Å; N194-V283 WeakPolarHBondContact OD1-CA 3.29Å; N194-F284 PolarHBondContact OD1-N 3.12Å
195S98.5Very high98.5Very high36 Ų3622.4 Ų22.425%0.25212%0.116SC..Hα-helixtrans-63.2-38.8177.3-52.70000113.2G193 I199G193-S195 VanDerWaalsContact C-N 3.35Å; G193-S195 PolarHBondContact O-N 3.47Å; S195-I199 WeakPolarHBondContact O-CB 3.39Å; S195-I199 WeakPolarHBondContact O-CD1 3.27Å; S195-I199 WeakPolarHBondContact O-CG1 3.48Å; S195-I199 PolarHBondContact O-N 2.91Å
196G98.5Very high98.5Very high0 Ų021.1 Ų21.10%012%0.115CC..Hα-helixtrans-65.2-44179.700000111.8G193 N194 A200G193-G196 PolarHBondContact O-N 3.43Å; N194-G196 PolarHBondContact O-N 3.44Å; G196-A200 WeakPolarHBondContact O-CB 3.37Å; G196-A200 PolarHBondContact O-N 2.98Å
197C98.8Very high98.4Very high0 Ų019.9 Ų19.90%011%0.113CC..Hα-helixtrans-65.6-47177.5-63.90000111.9L192 G193 N194 A200 T201 V283 N285 L288L192-C197 VanDerWaalsContact CD1-SG 3.59Å; G193-C197 PolarHBondContact O-N 2.77Å; G193-C197 PolarHBondContact O-SG 3.16Å; G193-C197 VanDerWaalsContact O-SG 3.37Å; N194-C197 PolarHBondContact O-N 3.32Å; C197-A200 PolarHBondContact O-N 3.16Å; C197-T201 WeakPolarHBondContact O-CG2 3.41Å; C197-T201 PolarHBondContact O-N 2.79Å; C197-T201 PolarHBondContact O-OG1 3.46Å; C197-V283 HydrophobicContact CB-CG1 3.72Å; C197-V283 VanDerWaalsContact SG-CG1 3.53Å; C197-N285 HydrophobicContact CB-CB 4.23Å; C197-L288 HydrophobicContact CB-CD2 4.26Å
198D98.8Very high98.4Very high22 Ų2225.7 Ų25.712%0.11814%0.141CC..Hα-helixtrans-58.5-51.4177.7-77.62.7000111.5Y55 N194 A200 T201 E202 N285Y55-D198 HydrophobicContact CE2-CB 3.92Å; Y55-D198 VanDerWaalsContact OH-CB 3.27Å; Y55-D198 WeakPolarHBondContact OH-CB 3.48Å; Y55-D198 PolarHBondContact OH-OD2 2.96Å; N194-D198 WeakPolarHBondContact O-CB 3.24Å; N194-D198 PolarHBondContact O-N 2.9Å; D198-A200 VanDerWaalsContact C-N 3.34Å; D198-A200 PolarHBondContact O-N 2.96Å; D198-T201 PolarHBondContact O-N 3.23Å; D198-T201 PolarHBondContact O-OG1 3.44Å; D198-E202 WeakPolarHBondContact O-CB 3.35Å; D198-E202 PolarHBondContact O-N 3.43Å; D198-N285 PolarHBondContact N-ND2 2.79Å; D198-N285 PolarHBondContact OD1-ND2 3.19Å
199I98.8Very high98.4Very high0 Ų028.9 Ų28.90%016%0.156CC..Hα-helixtrans-59-46.4178.5-66.6171.8000110.2Y55 Y176 V189 S195 T201 E202 L203 I326Y55-I199 HydrophobicContact CD1-CD1 4.45Å; Y55-I199 HydrophobicContact CD1-CG1 4.42Å; Y55-I199 HydrophobicContact CE1-CD1 4.49Å; Y55-I199 HydrophobicContact CE1-CG1 4.38Å; Y176-I199 HydrophobicContact CD1-CB 4.43Å; Y176-I199 HydrophobicContact CD1-CD1 3.75Å; Y176-I199 HydrophobicContact CD1-CG1 3.47Å; Y176-I199 VanDerWaalsContact CD1-CG1 3.47Å; Y176-I199 HydrophobicContact CD1-CG2 4.28Å; Y176-I199 HydrophobicContact CD2-CG2 4.04Å; Y176-I199 HydrophobicContact CE1-CB 4.45Å; Y176-I199 HydrophobicContact CE1-CG1 3.81Å; Y176-I199 HydrophobicContact CE1-CG2 4.3Å; Y176-I199 HydrophobicContact CE2-CG2 4.04Å; Y176-I199 HydrophobicContact CG-CD1 3.82Å; Y176-I199 HydrophobicContact CG-CG1 3.94Å; Y176-I199 HydrophobicContact CG-CG2 4.16Å; V189-I199 HydrophobicContact CG2-CG2 4.44Å; S195-I199 WeakPolarHBondContact O-CB 3.39Å; S195-I199 WeakPolarHBondContact O-CD1 3.27Å; S195-I199 WeakPolarHBondContact O-CG1 3.48Å; S195-I199 PolarHBondContact O-N 2.91Å; I199-T201 PolarHBondContact O-N 2.87Å; I199-E202 PolarHBondContact O-N 3.14Å; I199-L203 HydrophobicContact CG2-CD1 3.73Å; I199-L203 HydrophobicContact CG2-CG 4.18Å; I199-L203 VanDerWaalsContact O-CB 3.31Å; I199-L203 WeakPolarHBondContact O-CB 3.28Å; I199-L203 WeakPolarHBondContact O-CG 3.16Å; I199-L203 PolarHBondContact O-N 2.9Å; I199-I326 HydrophobicContact CD1-CG2 4.43Å; I199-I326 HydrophobicContact CG2-CD1 3.82Å
200A98.8Very high98.4Very high0 Ų029 Ų290%016%0.156CC..Hα-helixtrans-61.6-46179.700000112.4V189 G196 C197 D198 L203 S204 V210 I212V189-A200 HydrophobicContact CG2-CB 4.14Å; G196-A200 WeakPolarHBondContact O-CB 3.37Å; G196-A200 PolarHBondContact O-N 2.98Å; C197-A200 PolarHBondContact O-N 3.16Å; D198-A200 VanDerWaalsContact C-N 3.34Å; D198-A200 PolarHBondContact O-N 2.96Å; A200-L203 PolarHBondContact O-N 2.77Å; A200-S204 WeakPolarHBondContact O-CB 3.45Å; A200-S204 PolarHBondContact O-N 3.33Å; A200-S204 PolarHBondContact O-OG 3.06Å; A200-V210 HydrophobicContact CB-CG1 3.88Å; A200-I212 HydrophobicContact CB-CD1 3.49Å; A200-I212 VanDerWaalsContact CB-CD1 3.49Å; A200-I212 HydrophobicContact CB-CG1 3.58Å
201T98.7Very high98.4Very high5 Ų529.1 Ų29.13%0.03116%0.157CC..Hα-helixtrans-69.2-31.1178.750.80000113.2C197 D198 I199 S204 N285 E287 L288C197-T201 WeakPolarHBondContact O-CG2 3.41Å; C197-T201 PolarHBondContact O-N 2.79Å; C197-T201 PolarHBondContact O-OG1 3.46Å; D198-T201 PolarHBondContact O-N 3.23Å; D198-T201 PolarHBondContact O-OG1 3.44Å; I199-T201 PolarHBondContact O-N 2.87Å; T201-S204 PolarHBondContact O-OG 2.71Å; T201-N285 PolarHBondContact OG1-ND2 2.91Å; T201-E287 HydrophobicContact CG2-CB 4.11Å; T201-L288 HydrophobicContact CG2-CB 3.96Å; T201-L288 HydrophobicContact CG2-CD1 4.07Å
202E98.6Very high98.4Very high23 Ų2328.4 Ų28.411%0.10715%0.149CC..Hα-helixtrans-71.6-45.1174.5-179166.986.900111.2S57 Y176 P179 D198 I199 S204 R205S57-E202 WeakPolarHBondContact CB-OE2 3.13Å; S57-E202 VanDerWaalsContact OG-CD 3.25Å; S57-E202 PolarHBondContact OG-OE1 3.09Å; S57-E202 PolarHBondContact OG-OE2 3.43Å; Y176-E202 WeakPolarHBondContact CE1-OE1 3.49Å; Y176-E202 VanDerWaalsContact CZ-OE1 3.31Å; Y176-E202 PolarHBondContact OH-OE1 2.89Å; P179-E202 HydrophobicContact CB-CG 4.03Å; P179-E202 HydrophobicContact CG-CG 3.94Å; D198-E202 WeakPolarHBondContact O-CB 3.35Å; D198-E202 PolarHBondContact O-N 3.43Å; I199-E202 PolarHBondContact O-N 3.14Å; E202-S204 VanDerWaalsContact C-N 3.33Å; E202-S204 PolarHBondContact O-N 3.29Å; E202-R205 PolarHBondContact O-N 3.37Å
203L98.7Very high98.4Very high0 Ų027.6 Ų27.60%015%0.145CC..Hα-helixtrans-64.2-36.7178.1-71.7-178.7000112.3Y176 P179 F182 V187 I199 A200 R205 T206 A207 V210 I326Y176-L203 HydrophobicContact CE2-CD1 4.48Å; Y176-L203 HydrophobicContact CE2-CD2 3.96Å; Y176-L203 HydrophobicContact CE2-CG 4.29Å; P179-L203 HydrophobicContact CB-CD2 3.98Å; F182-L203 HydrophobicContact CB-CD2 3.5Å; F182-L203 HydrophobicContact CD1-CD2 4.48Å; F182-L203 HydrophobicContact CD2-CD2 3.45Å; F182-L203 VanDerWaalsContact CD2-CD2 3.45Å; F182-L203 HydrophobicContact CE2-CD2 4.34Å; F182-L203 HydrophobicContact CG-CD2 3.55Å; V187-L203 HydrophobicContact CB-CD1 4.26Å; V187-L203 HydrophobicContact CG1-CD1 3.78Å; V187-L203 HydrophobicContact CG2-CD1 4.36Å; I199-L203 HydrophobicContact CG2-CD1 3.73Å; I199-L203 HydrophobicContact CG2-CG 4.18Å; I199-L203 VanDerWaalsContact O-CB 3.31Å; I199-L203 WeakPolarHBondContact O-CB 3.28Å; I199-L203 WeakPolarHBondContact O-CG 3.16Å; I199-L203 PolarHBondContact O-N 2.9Å; A200-L203 PolarHBondContact O-N 2.77Å; L203-R205 PolarHBondContact O-N 2.94Å; L203-T206 PolarHBondContact O-N 3.48Å; L203-A207 HydrophobicContact CB-CB 4.47Å; L203-A207 WeakPolarHBondContact O-CB 3.35Å; L203-A207 PolarHBondContact O-N 3.44Å; L203-V210 HydrophobicContact CB-CG2 3.91Å; L203-I326 HydrophobicContact CD1-CD1 3.72Å
204S98.3Very high98.4Very high9 Ų926.6 Ų26.66%0.06313%0.133CC..THydrogen-bonded Turntrans-63.1-9.2-177.766.30000114.6A200 T201 E202 I296 V297A200-S204 WeakPolarHBondContact O-CB 3.45Å; A200-S204 PolarHBondContact O-N 3.33Å; A200-S204 PolarHBondContact O-OG 3.06Å; T201-S204 PolarHBondContact O-OG 2.71Å; E202-S204 VanDerWaalsContact C-N 3.33Å; E202-S204 PolarHBondContact O-N 3.29Å; S204-I296 WeakPolarHBondContact CB-O 3.5Å; S204-V297 VanDerWaalsContact CB-CG2 3.46Å
205R97.9Very high98.3Very high150 Ų15033 Ų3357%0.56615%0.154SC*.THydrogen-bonded Turntrans-79-19.8173.3-60.2172.5-177.8168.3-4113.6E202 L203 E287E202-R205 PolarHBondContact O-N 3.37Å; L203-R205 PolarHBondContact O-N 2.94Å; R205-E287 IonicContact CZ-OE1 3.35Å; R205-E287 IonicContact CZ-OE2 3.61Å; R205-E287 IonicContact NE-OE2 2.72Å; R205-E287 PolarHBondContact NE-OE2 3.24Å; R205-E287 IonicContact NH2-OE1 2.58Å; R205-E287 PolarHBondContact NH2-OE1 2.94Å; R205-E287 IonicContact NH2-OE2 3.87Å; R205-E287 PolarHBondContact NH2-OE2 2.62Å
206T97.2Very high98.1Very high53 Ų5332.8 Ų32.833%0.32515%0.153SC..THydrogen-bonded Turntrans-137.8-25.9-172.358.80000114.2N183 G184 L203N183-T206 WeakPolarHBondContact CA-O 3.46Å; N183-T206 PolarHBondContact OD1-O 2.89Å; G184-T206 PolarHBondContact N-O 3.24Å; L203-T206 PolarHBondContact O-N 3.48Å
207A98.3Very high98.1Very high15 Ų1533.6 Ų33.612%0.12416%0.161CC..SBendtrans-67154.2175.200000111.5F182 K185 L203 V210F182-A207 WeakPolarHBondContact O-CA 3.42Å; K185-A207 CarbonylContact O-C 3.57Å; K185-A207 WeakPolarHBondContact O-CB 3.42Å; L203-A207 HydrophobicContact CB-CB 4.47Å; L203-A207 WeakPolarHBondContact O-CB 3.35Å; L203-A207 PolarHBondContact O-N 3.44Å; A207-V210 HydrophobicContact CB-CG2 3.61Å
208E98Very high98.1Very high122 Ų12234.3 Ų34.357%0.5717%0.166SC*.SBendtrans-67.8-44.3174.2-175.6-161.5127.200110.7K185 R186K185-E208 PolarHBondContact O-N 2.77Å; R186-E208 WeakPolarHBondContact CD-OE1 3.19Å; R186-E208 HydrophobicContact CG-CB 4.2Å; R186-E208 HydrophobicContact CG-CG 4.42Å; R186-E208 IonicContact CZ-OE1 3.35Å; R186-E208 IonicContact NE-OE1 3.71Å; R186-E208 IonicContact NH1-OE1 2.83Å; R186-E208 PolarHBondContact NH1-OE1 2.64Å
209Q97.8Very high98.1Very high68 Ų6833.7 Ų33.732%0.31816%0.162SC..EExtended strand (participates in β ladder)trans-153.5135.3178.4-170.61706.800110.2K185 R186 V187 F319K185-Q209 PolarHBondContact O-N 2.82Å; R186-Q209 WeakPolarHBondContact CA-O 3.49Å; R186-Q209 VanDerWaalsContact NH2-OE1 3.12Å; V187-Q209 PolarHBondContact N-O 2.83Å; Q209-F319 HydrophobicContact CB-CE2 4.15Å; Q209-F319 HydrophobicContact CB-CZ 4.24Å; Q209-F319 HydrophobicContact CG-CE2 3.88Å; Q209-F319 HydrophobicContact CG-CZ 4.14Å
210V98.8Very high98.1Very high1 Ų133.9 Ų33.91%0.00616%0.163CC..EExtended strand (participates in β ladder)trans-120.4133.6174.7-176.20000110.2V187 V189 A200 L203 A207 V297 S298V187-V210 WeakPolarHBondContact O-CA 3.47Å; V189-V210 HydrophobicContact CG2-CG1 4.45Å; A200-V210 HydrophobicContact CB-CG1 3.88Å; L203-V210 HydrophobicContact CB-CG2 3.91Å; A207-V210 HydrophobicContact CB-CG2 3.61Å; V210-V297 HydrophobicContact CB-CG2 4.36Å; V210-V297 HydrophobicContact CG1-CG2 4.47Å; V210-V297 WeakPolarHBondContact O-CA 3.39Å; V210-S298 PolarHBondContact O-N 2.95Å; V210-S298 VanDerWaalsContact O-N 3.17Å
211M98.7Very high98Very high8 Ų834.2 Ų34.24%0.03917%0.165CC..EExtended strand (participates in β ladder)trans-128.9136.6176.2-168.6170.7-77.700110.1V187 L188 V189 S298 K300 F313 F319V187-M211 PolarHBondContact O-N 3.24Å; L188-M211 CarbonylContact C-O 3.59Å; L188-M211 WeakPolarHBondContact CA-O 3.5Å; L188-M211 HydrophobicContact CD1-CB 4.17Å; L188-M211 HydrophobicContact CD1-CG 4.31Å; V189-M211 PolarHBondContact N-O 2.77Å; M211-S298 CarbonylContact C-O 3.57Å; M211-S298 WeakPolarHBondContact CA-O 3.3Å; M211-S298 WeakPolarHBondContact CE-OG 3.37Å; M211-K300 HydrophobicContact CE-CG 4.04Å; M211-K300 HydrophobicContact CG-CB 4.39Å; M211-K300 HydrophobicContact CG-CG 3.72Å; M211-K300 HydrophobicContact SD-CB 4.27Å; M211-K300 HydrophobicContact SD-CD 4.32Å; M211-K300 HydrophobicContact SD-CG 3.28Å; M211-K300 WeakPolarHBondContact SD-CG 3.05Å; M211-F313 HydrophobicContact CG-CZ 4.31Å; M211-F313 HydrophobicContact SD-CD2 4.44Å; M211-F313 HydrophobicContact SD-CE1 4.2Å; M211-F313 HydrophobicContact SD-CE2 3.39Å; M211-F313 WeakPolarHBondContact SD-CE2 3.26Å; M211-F313 HydrophobicContact SD-CZ 3.24Å; M211-F313 WeakPolarHBondContact SD-CZ 3.3Å; M211-F319 HydrophobicContact CB-CD1 4.01Å; M211-F319 HydrophobicContact CB-CE1 3.9Å; M211-F319 HydrophobicContact CB-CZ 4.43Å; M211-F319 HydrophobicContact CE-CB 4.26Å; M211-F319 HydrophobicContact CE-CD2 4.27Å; M211-F319 HydrophobicContact CE-CG 4.18Å; M211-F319 HydrophobicContact SD-CB 3.86Å; M211-F319 HydrophobicContact SD-CD1 4.03Å; M211-F319 HydrophobicContact SD-CG 3.97Å
212I98.8Very high98Very high0 Ų035 Ų350%017%0.171CC..EExtended strand (participates in β ladder)trans-105.3125.9172.5-52.5175.2000108.4V189 L192 A200 L288 V297 S298 V299 K300V189-I212 HydrophobicContact CB-CG1 4.46Å; V189-I212 CarbonylContact O-C 3.54Å; V189-I212 VanDerWaalsContact O-CA 3.27Å; V189-I212 WeakPolarHBondContact O-CA 3.33Å; L192-I212 HydrophobicContact CB-CG2 4.39Å; L192-I212 HydrophobicContact CD1-CD1 4.13Å; L192-I212 HydrophobicContact CD1-CG2 3.8Å; A200-I212 HydrophobicContact CB-CD1 3.49Å; A200-I212 VanDerWaalsContact CB-CD1 3.49Å; A200-I212 HydrophobicContact CB-CG1 3.58Å; I212-L288 HydrophobicContact CD1-CD1 3.98Å; I212-V297 HydrophobicContact CD1-CG1 3.84Å; I212-V297 HydrophobicContact CG1-CG1 3.98Å; I212-S298 PolarHBondContact N-O 3.23Å; I212-V299 CarbonylContact O-C 3.52Å; I212-V299 WeakPolarHBondContact O-CA 3.25Å; I212-K300 PolarHBondContact O-N 3.41Å
213S98.6Very high98Very high1 Ų135.3 Ų35.31%0.00717%0.171CC..EExtended strand (participates in β ladder)trans-94.1129.7168177.70000110.2V189 G191 P301 N302 V303V189-S213 PolarHBondContact O-N 2.99Å; G191-S213 PolarHBondContact N-O 3.17Å; S213-P301 PolarHBondContact OG-O 3.48Å; S213-N302 WeakPolarHBondContact OG-CA 3.39Å; S213-V303 PolarHBondContact OG-N 2.93Å
214S98.3Very high98Very high12 Ų1239.6 Ų39.68%0.08420%0.197CC..  trans-129.9129.2179.6-1710000111.4L192 G217 K300 P301 N302L192-S214 WeakPolarHBondContact CB-OG 3.45Å; S214-G217 WeakPolarHBondContact OG-CA 3.41Å; S214-G217 PolarHBondContact OG-N 3.49Å; S214-G217 VanDerWaalsContact OG-N 3.08Å; S214-K300 PolarHBondContact N-O 3.47Å; S214-P301 CarbonylContact O-C 3.02Å; S214-P301 WeakPolarHBondContact O-CA 3.04Å; S214-N302 PolarHBondContact O-N 3.24Å
215R95.3Very high98Very high168 Ų16839.6 Ų39.663%0.63420%0.195SC*.SBendtrans-69.1-41.1173.4-177.4-177.665.7173.3-4.7112.6L274R215-L274 WeakPolarHBondContact O-CD1 3.28Å
216S95.3Very high97.8Very high32 Ų3235.9 Ų35.922%0.22419%0.187CC..SBendtrans-132.64-163.364.60000115.5P273 L274S216-P273 CarbonylContact O-C 3.4Å; S216-P273 WeakPolarHBondContact O-CA 3.3Å; S216-L274 PolarHBondContact O-N 2.92Å
217G97.6Very high97.7Very high16 Ų1640.4 Ų40.417%0.16521%0.209CC..  trans63.7178.8-168.800000112.8S214 L271S214-G217 WeakPolarHBondContact OG-CA 3.41Å; S214-G217 PolarHBondContact OG-N 3.49Å; S214-G217 VanDerWaalsContact OG-N 3.08Å; G217-L271 WeakPolarHBondContact CA-O 3.3Å
218S98.4Very high97.6Very high16 Ų1641 Ų4111%0.11222%0.216CC..  trans-159145.1174.9-174.20000110.4L271S218-L271 CarbonylContact C-O 3.54Å; S218-L271 PolarHBondContact N-O 3.42Å
219W98.5Very high97.6Very high8 Ų836.2 Ų36.23%0.0319%0.193CC..  trans-63.8140161.6-65.3126.4000109.3Y256 V257 M260 N261 H266 M272 P273 G276 P282 V283W219-Y256 AromaticContact CD1-CE1 3.73Å; W219-Y256 AromaticContact CD1-CZ 3.82Å; W219-Y256 AromaticContact NE1-CE1 3.62Å; W219-V257 HydrophobicContact CH2-CG1 3.96Å; W219-V257 HydrophobicContact CZ2-CB 4.32Å; W219-V257 HydrophobicContact CZ2-CG1 3.94Å; W219-V257 HydrophobicContact CZ2-CG2 4.07Å; W219-M260 HydrophobicContact CB-CB 4.1Å; W219-M260 HydrophobicContact CB-CG 4.05Å; W219-M260 HydrophobicContact CB-SD 4.13Å; W219-M260 HydrophobicContact CD2-CB 3.42Å; W219-M260 VanDerWaalsContact CD2-CB 3.42Å; W219-M260 HydrophobicContact CD2-CG 3.93Å; W219-M260 HydrophobicContact CE3-CB 3.51Å; W219-M260 HydrophobicContact CE3-CG 4.49Å; W219-M260 HydrophobicContact CG-CB 3.69Å; W219-M260 HydrophobicContact CG-CG 3.69Å; W219-M260 HydrophobicContact CG-SD 4.39Å; W219-M260 HydrophobicContact CZ3-CB 4.15Å; W219-N261 HydrophobicContact CH2-CB 4.27Å; W219-N261 HydrophobicContact CZ3-CB 3.95Å; W219-H266 HydrophobicContact CE3-CB 4.38Å; W219-H266 AromaticContact CE3-CD2 3.55Å; W219-H266 AromaticContact CE3-CE1 3.81Å; W219-H266 AromaticContact CE3-CG 3.68Å; W219-H266 AromaticContact CE3-ND1 3.83Å; W219-H266 AromaticContact CE3-NE2 3.63Å; W219-H266 HydrophobicContact CZ3-CB 3.92Å; W219-H266 AromaticContact CZ3-CD2 3.97Å; W219-H266 AromaticContact CZ3-CG 3.6Å; W219-H266 AromaticContact CZ3-ND1 3.74Å; W219-M272 HydrophobicContact CH2-CE 4Å; W219-M272 HydrophobicContact CH2-SD 3.48Å; W219-M272 WeakPolarHBondContact CH2-SD 3.47Å; W219-M272 HydrophobicContact CZ2-CE 4.36Å; W219-M272 HydrophobicContact CZ2-SD 4.22Å; W219-M272 HydrophobicContact CZ3-SD 3.98Å; W219-P273 HydrophobicContact CD2-CG 3.8Å; W219-P273 HydrophobicContact CE3-CG 4.34Å; W219-P273 HydrophobicContact CG-CG 3.98Å; W219-P273 HydrophobicContact CZ2-CG 4.27Å; W219-G276 PolarHBondContact NE1-O 3.42Å; W219-P282 HydrophobicContact CB-CB 4.18Å; W219-P282 WeakPolarHBondContact O-CB 3.42Å; W219-V283 PolarHBondContact O-N 2.73Å
220V98.6Very high97.6Very high4 Ų433.1 Ų33.12%0.02418%0.179CC..EExtended strand (participates in β ladder)trans-123121.1179.8-1800000108.7F264 H266 L271 V283 L288V220-F264 HydrophobicContact CB-CZ 3.99Å; V220-F264 HydrophobicContact CG1-CZ 4.32Å; V220-H266 PolarHBondContact N-NE2 3.47Å; V220-L271 HydrophobicContact CG2-CD1 3.91Å; V220-L271 HydrophobicContact CG2-CD2 4.24Å; V220-V283 CarbonylContact C-O 3.54Å; V220-V283 WeakPolarHBondContact CA-O 3.27Å; V220-V283 HydrophobicContact CB-CB 4.41Å; V220-V283 HydrophobicContact CG1-CB 4.39Å; V220-V283 HydrophobicContact CG1-CG1 4.13Å; V220-V283 HydrophobicContact CG2-CB 4.04Å; V220-V283 HydrophobicContact CG2-CG1 4.35Å; V220-L288 HydrophobicContact CG1-CD2 4.29Å; V220-L288 HydrophobicContact CG2-CD2 4.06Å
221M98.3Very high97.6Very high8 Ų833.2 Ų33.24%0.03918%0.179CC..EExtended strand (participates in β ladder)trans-110.9164.4176-67.1177.953.600110.2W225 W231 L235 M260 P282 V283 F284 N285M221-W225 HydrophobicContact CB-CE3 4.45Å; M221-W225 HydrophobicContact CB-CH2 4.33Å; M221-W225 HydrophobicContact CB-CZ3 3.69Å; M221-W225 HydrophobicContact CE-CE3 4.12Å; M221-W225 HydrophobicContact CE-CH2 3.82Å; M221-W225 HydrophobicContact CE-CZ2 4.25Å; M221-W225 HydrophobicContact CE-CZ3 3.77Å; M221-W225 HydrophobicContact CG-CH2 3.8Å; M221-W225 HydrophobicContact CG-CZ3 3.69Å; M221-W225 HydrophobicContact SD-CH2 4.32Å; M221-W225 HydrophobicContact SD-CZ3 4.47Å; M221-W231 HydrophobicContact CE-CB 4.06Å; M221-W231 HydrophobicContact CE-CD2 3.91Å; M221-W231 HydrophobicContact CE-CE3 3.61Å; M221-W231 HydrophobicContact CE-CG 4.13Å; M221-W231 HydrophobicContact CE-CZ3 4.36Å; M221-L235 HydrophobicContact CE-CD1 3.18Å; M221-L235 HydrophobicContact SD-CD1 4.44Å; M221-M260 HydrophobicContact CG-CE 4.33Å; M221-M260 HydrophobicContact CG-SD 3.88Å; M221-M260 HydrophobicContact SD-CE 3.81Å; M221-M260 HydrophobicContact SD-SD 3.67Å; M221-M260 VanDerWaalsContact SD-SD 3.67Å; M221-P282 HydrophobicContact CG-CB 4.16Å; M221-P282 HydrophobicContact CG-CG 4.2Å; M221-P282 HydrophobicContact SD-CB 3.99Å; M221-P282 HydrophobicContact SD-CG 3.44Å; M221-P282 WeakPolarHBondContact SD-CG 3.47Å; M221-V283 PolarHBondContact N-O 3.14Å; M221-F284 HydrophobicContact CB-CD1 3.9Å; M221-F284 HydrophobicContact CB-CE1 4.06Å; M221-F284 HydrophobicContact CE-CE1 3.86Å; M221-F284 CarbonylContact O-C 3.5Å; M221-F284 WeakPolarHBondContact O-CA 3.43Å; M221-F284 HydrophobicContact SD-CE1 4.01Å; M221-N285 PolarHBondContact O-N 3.09Å
222S98.6Very high97.5Very high21 Ų2132.9 Ų32.915%0.14718%0.178CC..  trans-117.8148.7179162.60000109.4V224 D286S222-V224 PolarHBondContact O-N 2.82Å; S222-V224 PolarHBondContact OG-N 2.75Å; S222-V224 PolarHBondContact OG-O 3.49Å; S222-V224 VanDerWaalsContact OG-O 3.11Å; S222-D286 WeakPolarHBondContact CA-OD1 3.41Å; S222-D286 WeakPolarHBondContact CB-OD1 3.36Å; S222-D286 PolarHBondContact OG-OD1 3.04Å
223R98.7Very high97.5Very high30 Ų3032.9 Ų32.911%0.11318%0.178CC..SBendtrans-56.8-38.9168.5-69.7177-177.580.10.2110.4S60 F81 W225 W231 F284 D286S60-R223 PolarHBondContact O-NE 3.19Å; F81-R223 HydrophobicContact CD1-CB 4.29Å; F81-R223 HydrophobicContact CD1-CG 3.84Å; F81-R223 HydrophobicContact CD2-CB 3.79Å; F81-R223 HydrophobicContact CD2-CG 4.17Å; F81-R223 HydrophobicContact CE1-CB 4.07Å; F81-R223 HydrophobicContact CE1-CG 3.84Å; F81-R223 HydrophobicContact CE2-CB 3.57Å; F81-R223 HydrophobicContact CE2-CG 4.2Å; F81-R223 WeakPolarHBondContact CE2-O 3.26Å; F81-R223 HydrophobicContact CG-CB 4.15Å; F81-R223 HydrophobicContact CG-CG 3.99Å; F81-R223 HydrophobicContact CZ-CB 3.7Å; F81-R223 HydrophobicContact CZ-CG 4.02Å; R223-W225 PolarHBondContact O-N 3.21Å; R223-W231 PolarHBondContact O-N 2.82Å; R223-F284 PolarHBondContact NH1-O 2.94Å; R223-D286 WeakPolarHBondContact CB-OD1 3.1Å; R223-D286 WeakPolarHBondContact CB-OD2 3.31Å; R223-D286 VanDerWaalsContact CD-OD2 3.28Å; R223-D286 WeakPolarHBondContact CD-OD2 3.3Å; R223-D286 WeakPolarHBondContact CG-OD2 3.21Å; R223-D286 IonicContact CZ-OD2 2.99Å; R223-D286 PolarHBondContact N-OD1 3.25Å; R223-D286 IonicContact NE-OD2 2.71Å; R223-D286 IonicContact NH1-OD2 3.5Å; R223-D286 PolarHBondContact NH1-OD2 2.82Å
224V98.3Very high97.4Very high89 Ų8934.7 Ų34.754%0.53919%0.187SC..BIsolated β-bridgetrans-80.697.9173.2-172.40000109.4S222 D286S222-V224 PolarHBondContact O-N 2.82Å; S222-V224 PolarHBondContact OG-N 2.75Å; S222-V224 PolarHBondContact OG-O 3.49Å; S222-V224 VanDerWaalsContact OG-O 3.11Å; V224-D286 PolarHBondContact N-OD1 2.84Å
225W97.2Very high97.2Very high10 Ų1036 Ų364%0.03819%0.193CC..  trans-96.2-153.1-179.5-154.9-110.6000112.1M221 R223 N227 G228 Y229 W231 L235 Q259 M260 R263M221-W225 HydrophobicContact CB-CE3 4.45Å; M221-W225 HydrophobicContact CB-CH2 4.33Å; M221-W225 HydrophobicContact CB-CZ3 3.69Å; M221-W225 HydrophobicContact CE-CE3 4.12Å; M221-W225 HydrophobicContact CE-CH2 3.82Å; M221-W225 HydrophobicContact CE-CZ2 4.25Å; M221-W225 HydrophobicContact CE-CZ3 3.77Å; M221-W225 HydrophobicContact CG-CH2 3.8Å; M221-W225 HydrophobicContact CG-CZ3 3.69Å; M221-W225 HydrophobicContact SD-CH2 4.32Å; M221-W225 HydrophobicContact SD-CZ3 4.47Å; R223-W225 PolarHBondContact O-N 3.21Å; W225-N227 PolarHBondContact O-N 3.47Å; W225-G228 PolarHBondContact O-N 2.65Å; W225-G228 VanDerWaalsContact O-N 3.08Å; W225-Y229 WeakPolarHBondContact CA-O 3.34Å; W225-Y229 VanDerWaalsContact CB-O 3.27Å; W225-Y229 WeakPolarHBondContact CB-O 3.28Å; W225-Y229 PolarHBondContact N-O 2.99Å; W225-W231 VanDerWaalsContact CB-CA 3.44Å; W225-W231 HydrophobicContact CB-CB 3.71Å; W225-W231 HydrophobicContact CD2-CB 3.99Å; W225-W231 HydrophobicContact CE3-CB 4.09Å; W225-W231 HydrophobicContact CG-CB 3.84Å; W225-L235 HydrophobicContact CD2-CD1 4.38Å; W225-L235 HydrophobicContact CZ2-CD1 3.9Å; W225-Q259 HydrophobicContact CZ2-CG 4.08Å; W225-M260 HydrophobicContact CH2-CE 4.28Å; W225-M260 HydrophobicContact CZ2-CE 4.47Å; W225-R263 VanDerWaalsContact CD2-CZ 3.48Å; W225-R263 VanDerWaalsContact CD2-NH2 3.31Å; W225-R263 VanDerWaalsContact CE2-NH1 3.25Å; W225-R263 VanDerWaalsContact CZ3-CZ 3.49Å
226D94.7Very high97.3Very high71 Ų7128.4 Ų28.438%0.3817%0.165SC..G310 helixtrans-59.8130.9-175.4-59.8-11.5000110.2G228 Y229 L234 R263D226-G228 PolarHBondContact O-N 3.44Å; D226-G228 VanDerWaalsContact O-N 3.14Å; D226-Y229 WeakPolarHBondContact O-CD2 3.41Å; D226-Y229 PolarHBondContact O-N 3.21Å; D226-L234 HydrophobicContact CB-CD1 3.98Å; D226-R263 VanDerWaalsContact N-NH2 3.14Å; D226-R263 IonicContact OD1-CZ 3.84Å; D226-R263 IonicContact OD1-NH1 2.7Å; D226-R263 IonicContact OD1-NH2 3.53Å; D226-R263 PolarHBondContact OD1-NH2 3.01Å
227N94.6Very high97.4Very high148 Ų14827.2 Ų27.279%0.79116%0.157SC*.G310 helixtrans56.720.1-175.5-50.6-51000115W225 Y229W225-N227 PolarHBondContact O-N 3.47Å; N227-Y229 VanDerWaalsContact C-N 3.29Å; N227-Y229 HydrophobicContact CB-CD2 3.83Å; N227-Y229 HydrophobicContact CB-CE2 3.61Å; N227-Y229 PolarHBondContact O-N 2.87Å
228G96.1Very high97.4Very high27 Ų2727.1 Ų27.128%0.27815%0.152SC..G310 helixtrans78.68.8-179.500000114.7W225 D226W225-G228 PolarHBondContact O-N 2.65Å; W225-G228 VanDerWaalsContact O-N 3.08Å; D226-G228 PolarHBondContact O-N 3.44Å; D226-G228 VanDerWaalsContact O-N 3.14Å
229Y97.5Very high97.2Very high22 Ų2227.3 Ų27.39%0.08615%0.15CC..  trans-76.1154.9173.2-59.1-58.4000111.3W225 D226 N227 W231 L234 W490 L494 Q506 P508W225-Y229 WeakPolarHBondContact CA-O 3.34Å; W225-Y229 VanDerWaalsContact CB-O 3.27Å; W225-Y229 WeakPolarHBondContact CB-O 3.28Å; W225-Y229 PolarHBondContact N-O 2.99Å; D226-Y229 WeakPolarHBondContact O-CD2 3.41Å; D226-Y229 PolarHBondContact O-N 3.21Å; N227-Y229 VanDerWaalsContact C-N 3.29Å; N227-Y229 HydrophobicContact CB-CD2 3.83Å; N227-Y229 HydrophobicContact CB-CE2 3.61Å; N227-Y229 PolarHBondContact O-N 2.87Å; Y229-W231 PolarHBondContact O-N 2.79Å; Y229-L234 HydrophobicContact CD2-CD1 4.06Å; Y229-L234 HydrophobicContact CD2-CD2 4.39Å; Y229-L234 HydrophobicContact CG-CD1 4.43Å; Y229-W490 HydrophobicContact CD1-CE3 4.19Å; Y229-W490 HydrophobicContact CD1-CH2 4.28Å; Y229-W490 AromaticContact CD1-CZ3 3.53Å; Y229-W490 HydrophobicContact CD1-CZ3 3.53Å; Y229-W490 HydrophobicContact CE1-CE3 4.43Å; Y229-W490 HydrophobicContact CE1-CZ3 4.14Å; Y229-W490 HydrophobicContact CG-CH2 4.28Å; Y229-W490 AromaticContact CG-CZ3 3.95Å; Y229-W490 HydrophobicContact CG-CZ3 3.95Å; Y229-L494 HydrophobicContact CD1-CD2 4.38Å; Y229-L494 HydrophobicContact CE1-CD2 4.09Å; Y229-Q506 PolarHBondContact OH-O 2.95Å; Y229-P508 HydrophobicContact CD1-CG 4.19Å; Y229-P508 HydrophobicContact CD2-CG 4.04Å; Y229-P508 HydrophobicContact CE1-CG 3.82Å; Y229-P508 HydrophobicContact CE2-CB 4.36Å; Y229-P508 HydrophobicContact CE2-CG 3.67Å; Y229-P508 HydrophobicContact CG-CG 4.3Å
230P98.5Very high96.9Very high4 Ų428.2 Ų28.23%0.02616%0.162CC..BIsolated β-bridgetrans-59.2136171.3-23.334.6000112.1N80 F81 D232 M233N80-P230 HydrophobicContact CB-CG 4.09Å; F81-P230 HydrophobicContact CE2-CB 3.87Å; F81-P230 HydrophobicContact CE2-CG 4.26Å; F81-P230 HydrophobicContact CZ-CB 3.74Å; P230-D232 VanDerWaalsContact C-N 3.35Å; P230-D232 PolarHBondContact O-N 3.16Å; P230-M233 HydrophobicContact CB-CB 4.39Å; P230-M233 HydrophobicContact CB-CG 4.11Å; P230-M233 HydrophobicContact CB-SD 4.2Å; P230-M233 HydrophobicContact CG-CG 4.43Å; P230-M233 HydrophobicContact CG-SD 3.86Å; P230-M233 PolarHBondContact O-N 3.23Å
231W98.3Very high96.7Very high2 Ų228.7 Ų28.71%0.00817%0.165CC..Hα-helixtrans-58.5-42.2-173.773.8-90.2000113.7N61 M221 R223 W225 Y229 L234 L235 V236 F284 L375N61-W231 PolarHBondContact O-NE1 3.32Å; M221-W231 HydrophobicContact CE-CB 4.06Å; M221-W231 HydrophobicContact CE-CD2 3.91Å; M221-W231 HydrophobicContact CE-CE3 3.61Å; M221-W231 HydrophobicContact CE-CG 4.13Å; M221-W231 HydrophobicContact CE-CZ3 4.36Å; R223-W231 PolarHBondContact O-N 2.82Å; W225-W231 VanDerWaalsContact CB-CA 3.44Å; W225-W231 HydrophobicContact CB-CB 3.71Å; W225-W231 HydrophobicContact CD2-CB 3.99Å; W225-W231 HydrophobicContact CE3-CB 4.09Å; W225-W231 HydrophobicContact CG-CB 3.84Å; Y229-W231 PolarHBondContact O-N 2.79Å; W231-L234 PolarHBondContact O-N 2.9Å; W231-L235 HydrophobicContact CB-CD1 4.49Å; W231-L235 HydrophobicContact CE3-CB 4.2Å; W231-L235 HydrophobicContact CE3-CD1 3.93Å; W231-L235 WeakPolarHBondContact O-CB 3.32Å; W231-L235 WeakPolarHBondContact O-CG 3.4Å; W231-L235 PolarHBondContact O-N 2.9Å; W231-V236 HydrophobicContact CZ3-CG2 4.15Å; W231-F284 HydrophobicContact CD2-CD1 4.13Å; W231-F284 AromaticContact CD2-CE1 3.48Å; W231-F284 HydrophobicContact CD2-CE1 3.48Å; W231-F284 VanDerWaalsContact CD2-CE1 3.48Å; W231-F284 HydrophobicContact CD2-CZ 4.25Å; W231-F284 AromaticContact CE2-CD1 3.67Å; W231-F284 AromaticContact CE2-CE1 3.15Å; W231-F284 AromaticContact CE2-CZ 3.68Å; W231-F284 AromaticContact CE3-CE1 3.88Å; W231-F284 HydrophobicContact CE3-CE1 3.88Å; W231-F284 HydrophobicContact CE3-CZ 4.39Å; W231-F284 HydrophobicContact CG-CD1 4.35Å; W231-F284 HydrophobicContact CG-CE1 4.12Å; W231-F284 AromaticContact CH2-CE1 3.68Å; W231-F284 HydrophobicContact CH2-CE1 3.68Å; W231-F284 HydrophobicContact CH2-CE2 4.38Å; W231-F284 AromaticContact CH2-CZ 3.39Å; W231-F284 HydrophobicContact CH2-CZ 3.39Å; W231-F284 HydrophobicContact CZ2-CD1 4.05Å; W231-F284 AromaticContact CZ2-CE1 3.26Å; W231-F284 HydrophobicContact CZ2-CE1 3.26Å; W231-F284 HydrophobicContact CZ2-CE2 4.02Å; W231-F284 AromaticContact CZ2-CZ 3.23Å; W231-F284 HydrophobicContact CZ2-CZ 3.23Å; W231-F284 AromaticContact CZ3-CE1 3.97Å; W231-F284 HydrophobicContact CZ3-CE1 3.97Å; W231-F284 AromaticContact CZ3-CZ 4Å; W231-F284 HydrophobicContact CZ3-CZ 4Å; W231-F284 AromaticContact NE1-CD1 3.59Å; W231-F284 AromaticContact NE1-CE1 3.6Å; W231-L375 HydrophobicContact CH2-CB 3.98Å; W231-L375 HydrophobicContact CH2-CD2 3.9Å; W231-L375 HydrophobicContact CH2-CG 4.47Å; W231-L375 WeakPolarHBondContact CH2-O 3.34Å; W231-L375 HydrophobicContact CZ3-CB 4.19Å; W231-L375 HydrophobicContact CZ3-CD2 4.08Å; W231-L375 HydrophobicContact CZ3-CG 4.49Å
232D98.3Very high96.5Very high2 Ų233 Ų331%0.01118%0.184CC..Hα-helixtrans-73.7-31.6-174511000112S62 S63 M66 P230 L234 V236S62-D232 VanDerWaalsContact CA-OD2 3.26Å; S62-D232 WeakPolarHBondContact CA-OD2 3.48Å; S63-D232 WeakPolarHBondContact CB-OD1 3.42Å; S63-D232 PolarHBondContact N-OD2 3.11Å; S63-D232 VanDerWaalsContact OG-CG 3.27Å; S63-D232 PolarHBondContact OG-OD1 3.09Å; S63-D232 PolarHBondContact OG-OD2 2.88Å; M66-D232 WeakPolarHBondContact CB-OD2 3.48Å; M66-D232 HydrophobicContact CG-CB 4.28Å; P230-D232 VanDerWaalsContact C-N 3.35Å; P230-D232 PolarHBondContact O-N 3.16Å; D232-L234 PolarHBondContact O-N 2.87Å; D232-V236 HydrophobicContact CB-CG2 4.15Å; D232-V236 VanDerWaalsContact O-CB 3.31Å; D232-V236 WeakPolarHBondContact O-CB 3.42Å; D232-V236 PolarHBondContact O-N 2.94Å
233M98.2Very high96.2Very high0 Ų035.1 Ų35.10%019%0.193CC..Hα-helixtrans-63.2-24.7171.6-68.6-171.97600113.1S63 E65 M66 P230 P465 Q489 W490 S493S63-M233 WeakPolarHBondContact OG-CG 3.43Å; E65-M233 HydrophobicContact CB-CE 4.17Å; E65-M233 HydrophobicContact CB-SD 4.27Å; E65-M233 HydrophobicContact CG-CE 4.44Å; M66-M233 HydrophobicContact CG-CG 3.7Å; M66-M233 HydrophobicContact SD-CG 4.26Å; P230-M233 HydrophobicContact CB-CB 4.39Å; P230-M233 HydrophobicContact CB-CG 4.11Å; P230-M233 HydrophobicContact CB-SD 4.2Å; P230-M233 HydrophobicContact CG-CG 4.43Å; P230-M233 HydrophobicContact CG-SD 3.86Å; P230-M233 PolarHBondContact O-N 3.23Å; M233-P465 HydrophobicContact CB-CB 4.26Å; M233-P465 HydrophobicContact CB-CG 3.97Å; M233-P465 HydrophobicContact CE-CB 4.44Å; M233-P465 HydrophobicContact CE-CG 3.75Å; M233-P465 HydrophobicContact CG-CB 4.45Å; M233-P465 HydrophobicContact CG-CG 4.37Å; M233-P465 WeakPolarHBondContact O-CG 3.29Å; M233-Q489 HydrophobicContact CE-CG 4.33Å; M233-W490 HydrophobicContact CB-CH2 3.71Å; M233-W490 HydrophobicContact CB-CZ2 4.18Å; M233-W490 HydrophobicContact CB-CZ3 4.47Å; M233-W490 HydrophobicContact CE-CD2 3.93Å; M233-W490 HydrophobicContact CE-CE3 3.84Å; M233-W490 HydrophobicContact CE-CH2 3.74Å; M233-W490 HydrophobicContact CE-CZ2 3.82Å; M233-W490 HydrophobicContact CE-CZ3 3.75Å; M233-W490 HydrophobicContact SD-CH2 4.15Å; M233-W490 HydrophobicContact SD-CZ3 4.05Å; M233-S493 WeakPolarHBondContact CE-OG 3.28Å; M233-S493 PolarHBondContact SD-OG 3.18Å; M233-S493 VanDerWaalsContact SD-OG 3.37Å
234L95.9Very high95.7Very high38 Ų3836.3 Ų36.320%0.19920%0.199CC..Hα-helixtrans-99.1-33.7177.8-65.3-175.2000113.6D226 Y229 W231 D232 T237 W490D226-L234 HydrophobicContact CB-CD1 3.98Å; Y229-L234 HydrophobicContact CD2-CD1 4.06Å; Y229-L234 HydrophobicContact CD2-CD2 4.39Å; Y229-L234 HydrophobicContact CG-CD1 4.43Å; W231-L234 PolarHBondContact O-N 2.9Å; D232-L234 PolarHBondContact O-N 2.87Å; L234-T237 WeakPolarHBondContact O-CG2 3.44Å; L234-W490 HydrophobicContact CD2-CH2 4.07Å; L234-W490 HydrophobicContact CD2-CZ2 4.39Å
235L95Very high95.3Very high40 Ų4035.7 Ų35.721%0.20919%0.193CC..Hα-helixtrans-93.3-32.6-173.3-65.4178.9000113.2M221 W225 W231 T237M221-L235 HydrophobicContact CE-CD1 3.18Å; M221-L235 HydrophobicContact SD-CD1 4.44Å; W225-L235 HydrophobicContact CD2-CD1 4.38Å; W225-L235 HydrophobicContact CZ2-CD1 3.9Å; W231-L235 HydrophobicContact CB-CD1 4.49Å; W231-L235 HydrophobicContact CE3-CB 4.2Å; W231-L235 HydrophobicContact CE3-CD1 3.93Å; W231-L235 WeakPolarHBondContact O-CB 3.32Å; W231-L235 WeakPolarHBondContact O-CG 3.4Å; W231-L235 PolarHBondContact O-N 2.9Å; L235-T237 PolarHBondContact O-N 2.78Å
236V97.5Very high95Very high8 Ų840.6 Ų40.65%0.04822%0.22CC..SBendtrans-9275.8179.7-171.10000109.2M66 W231 D232 L375 Y430 I431 C466M66-V236 HydrophobicContact CE-CB 3.95Å; M66-V236 HydrophobicContact CE-CG1 4.14Å; W231-V236 HydrophobicContact CZ3-CG2 4.15Å; D232-V236 HydrophobicContact CB-CG2 4.15Å; D232-V236 VanDerWaalsContact O-CB 3.31Å; D232-V236 WeakPolarHBondContact O-CB 3.42Å; D232-V236 PolarHBondContact O-N 2.94Å; V236-L375 HydrophobicContact CG2-CB 4.13Å; V236-Y430 HydrophobicContact CG1-CD1 3.49Å; V236-Y430 VanDerWaalsContact CG1-CD1 3.49Å; V236-Y430 HydrophobicContact CG1-CE1 4.04Å; V236-Y430 HydrophobicContact CG1-CG 4.42Å; V236-I431 HydrophobicContact CG1-CD1 4.33Å; V236-I431 HydrophobicContact CG1-CG1 4.25Å; V236-C466 HydrophobicContact CG1-CB 4.41Å; V236-C466 VanDerWaalsContact O-CB 3.29Å; V236-C466 WeakPolarHBondContact O-CB 3.49Å; V236-C466 PolarHBondContact O-N 3.32Å
237T97.2Very high94.8Very high8 Ų840 Ų405%0.04922%0.216CC..BIsolated β-bridgetrans-123.8151.4179.668.60000111L234 L235 F239 G240 T241 I431 G464L234-T237 WeakPolarHBondContact O-CG2 3.44Å; L235-T237 PolarHBondContact O-N 2.78Å; T237-F239 VanDerWaalsContact C-N 3.35Å; T237-G240 PolarHBondContact O-N 2.9Å; T237-G240 PolarHBondContact OG1-N 2.66Å; T237-T241 PolarHBondContact O-N 3.3Å; T237-T241 PolarHBondContact O-OG1 2.94Å; T237-I431 VanDerWaalsContact O-CD1 3.3Å; T237-I431 WeakPolarHBondContact O-CD1 3.34Å; T237-G464 WeakPolarHBondContact CB-O 3.42Å; T237-G464 VanDerWaalsContact CG2-O 3.29Å; T237-G464 WeakPolarHBondContact CG2-O 3.48Å
238R97.1Very high94.8Very high14 Ų1436.7 Ų36.75%0.05320%0.203CC..Hα-helixtrans-63.8-42.8178.4-66.1-176.4169.4-82.3-3110.8T241 F242 I431 D435 V461 Y462R238-T241 PolarHBondContact O-N 2.9Å; R238-F242 WeakPolarHBondContact O-CB 3.46Å; R238-F242 PolarHBondContact O-N 3.24Å; R238-I431 HydrophobicContact CG-CD1 4.12Å; R238-I431 HydrophobicContact CG-CG2 4.21Å; R238-D435 IonicContact CZ-OD1 3.31Å; R238-D435 VanDerWaalsContact CZ-OD1 3.3Å; R238-D435 IonicContact CZ-OD2 2.62Å; R238-D435 IonicContact NH1-OD1 2.65Å; R238-D435 PolarHBondContact NH1-OD1 3.42Å; R238-D435 IonicContact NH1-OD2 3.17Å; R238-D435 PolarHBondContact NH1-OD2 3.12Å; R238-D435 IonicContact NH2-OD1 2.83Å; R238-D435 PolarHBondContact NH2-OD1 2.99Å; R238-V461 WeakPolarHBondContact CD-O 3.42Å; R238-Y462 HydrophobicContact CB-CD2 3.86Å; R238-Y462 HydrophobicContact CB-CE2 4.24Å; R238-Y462 WeakPolarHBondContact CB-O 3.49Å
239F94.5Very high94.6Very high19 Ų1937.9 Ų37.98%0.08321%0.205CC..Hα-helixtrans-61.5-43.8174.8179.4-113.4000113T237 T241 F242 L243 Y462 F463T237-F239 VanDerWaalsContact C-N 3.35Å; F239-T241 VanDerWaalsContact C-N 3.33Å; F239-T241 PolarHBondContact O-N 2.99Å; F239-F242 HydrophobicContact CD2-CD1 4.46Å; F239-F242 WeakPolarHBondContact O-CB 3.49Å; F239-F242 PolarHBondContact O-N 2.78Å; F239-L243 HydrophobicContact CD1-CD1 4.14Å; F239-L243 HydrophobicContact CE1-CD1 3.55Å; F239-L243 HydrophobicContact CE1-CG 4.26Å; F239-L243 HydrophobicContact CE2-CD1 4.29Å; F239-L243 HydrophobicContact CE2-CD2 4.28Å; F239-L243 HydrophobicContact CE2-CG 4.15Å; F239-L243 HydrophobicContact CZ-CD1 3.65Å; F239-L243 HydrophobicContact CZ-CD2 4.2Å; F239-L243 HydrophobicContact CZ-CG 4Å; F239-L243 PolarHBondContact O-N 2.92Å; F239-Y462 HydrophobicContact CB-CD1 4.27Å; F239-Y462 HydrophobicContact CB-CE1 3.97Å; F239-Y462 AromaticContact CD2-CE1 3.79Å; F239-Y462 HydrophobicContact CD2-CE1 3.79Å; F239-Y462 HydrophobicContact CG-CE1 4.32Å; F239-Y462 PolarHBondContact N-O 3.36Å; F239-F463 HydrophobicContact CB-CD1 3.83Å; F239-F463 HydrophobicContact CB-CE1 4.24Å; F239-F463 HydrophobicContact CD1-CD1 4.09Å; F239-F463 HydrophobicContact CD1-CE1 4.31Å; F239-F463 HydrophobicContact CD2-CD1 4.18Å; F239-F463 AromaticContact CD2-CE1 3.75Å; F239-F463 HydrophobicContact CD2-CE1 3.75Å; F239-F463 HydrophobicContact CE2-CE1 4.14Å; F239-F463 AromaticContact CG-CD1 3.77Å; F239-F463 HydrophobicContact CG-CD1 3.77Å; F239-F463 AromaticContact CG-CE1 3.84Å; F239-F463 HydrophobicContact CG-CE1 3.84Å
240G92.5Very high94.5Very high27 Ų2740.6 Ų40.628%0.27823%0.232SC..Hα-helixtrans-61-42.1175.900000112.4T237 L243 K244T237-G240 PolarHBondContact O-N 2.9Å; T237-G240 PolarHBondContact OG1-N 2.66Å; G240-L243 PolarHBondContact O-N 2.95Å; G240-K244 WeakPolarHBondContact O-CB 3.4Å; G240-K244 PolarHBondContact O-N 2.82Å
241T94.3Very high94.2Very high15 Ų1544.2 Ų44.29%0.09225%0.25CC..Hα-helixtrans-66.5-41175.7-57.50000111.8T237 R238 F239 L243 K244 N245 I431 V432T237-T241 PolarHBondContact O-N 3.3Å; T237-T241 PolarHBondContact O-OG1 2.94Å; R238-T241 PolarHBondContact O-N 2.9Å; F239-T241 VanDerWaalsContact C-N 3.33Å; F239-T241 PolarHBondContact O-N 2.99Å; T241-L243 PolarHBondContact O-N 3.16Å; T241-K244 PolarHBondContact O-N 3.28Å; T241-N245 WeakPolarHBondContact CG2-ND2 3.48Å; T241-N245 WeakPolarHBondContact O-CB 3.43Å; T241-N245 VanDerWaalsContact O-CG 3.27Å; T241-N245 PolarHBondContact O-N 2.87Å; T241-N245 PolarHBondContact O-ND2 3.08Å; T241-I431 HydrophobicContact CG2-CB 4.26Å; T241-I431 WeakPolarHBondContact OG1-CD1 3.43Å; T241-V432 HydrophobicContact CG2-CG2 4.28Å
242F93.8Very high94Very high99 Ų9944.5 Ų44.543%0.43425%0.252SS..Hα-helixtrans-57.5-49.2174167.8-96.8000111.5R238 F239 N245 N246R238-F242 WeakPolarHBondContact O-CB 3.46Å; R238-F242 PolarHBondContact O-N 3.24Å; F239-F242 HydrophobicContact CD2-CD1 4.46Å; F239-F242 WeakPolarHBondContact O-CB 3.49Å; F239-F242 PolarHBondContact O-N 2.78Å; F242-N245 PolarHBondContact O-N 3.32Å; F242-N246 WeakPolarHBondContact CD2-ND2 3.44Å; F242-N246 HydrophobicContact CE2-CB 4.45Å; F242-N246 WeakPolarHBondContact CE2-ND2 3.45Å; F242-N246 WeakPolarHBondContact O-CB 3.31Å; F242-N246 PolarHBondContact O-N 3.16Å; F242-N246 PolarHBondContact O-ND2 3Å
243L91.1Very high93.8Very high64 Ų6445.8 Ų45.834%0.33526%0.259SS..Hα-helixtrans-60.5-48.9177.2-71.9178.4000111.4F239 G240 T241 N245 N246 L247F239-L243 HydrophobicContact CD1-CD1 4.14Å; F239-L243 HydrophobicContact CE1-CD1 3.55Å; F239-L243 HydrophobicContact CE1-CG 4.26Å; F239-L243 HydrophobicContact CE2-CD1 4.29Å; F239-L243 HydrophobicContact CE2-CD2 4.28Å; F239-L243 HydrophobicContact CE2-CG 4.15Å; F239-L243 HydrophobicContact CZ-CD1 3.65Å; F239-L243 HydrophobicContact CZ-CD2 4.2Å; F239-L243 HydrophobicContact CZ-CG 4Å; F239-L243 PolarHBondContact O-N 2.92Å; G240-L243 PolarHBondContact O-N 2.95Å; T241-L243 PolarHBondContact O-N 3.16Å; L243-N245 VanDerWaalsContact C-N 3.26Å; L243-N245 PolarHBondContact O-N 2.93Å; L243-N246 PolarHBondContact O-N 3.46Å; L243-L247 HydrophobicContact CB-CD1 4.27Å; L243-L247 VanDerWaalsContact O-CB 3.29Å; L243-L247 WeakPolarHBondContact O-CB 3.46Å; L243-L247 WeakPolarHBondContact O-CD1 3.37Å; L243-L247 WeakPolarHBondContact O-CG 3.33Å; L243-L247 PolarHBondContact O-N 2.95Å
244K89.2Confident93.6Very high56 Ų5652.8 Ų52.824%0.24329%0.286CS..Hα-helixtrans-56.6-40.5179.3177.3-172.8166-163.30112.5G240 T241 S252 D429G240-K244 WeakPolarHBondContact O-CB 3.4Å; G240-K244 PolarHBondContact O-N 2.82Å; T241-K244 PolarHBondContact O-N 3.28Å; K244-S252 PolarHBondContact O-OG 2.95Å; K244-D429 IonicContact NZ-OD2 3.28Å; K244-D429 PolarHBondContact NZ-OD2 3.09Å
245N90.2Very high93.5Very high76 Ų7654.7 Ų54.741%0.40630%0.296SS..Hα-helixtrans-82.4-23.9-175.1-70.9-12.3000114T241 F242 L243T241-N245 WeakPolarHBondContact CG2-ND2 3.48Å; T241-N245 WeakPolarHBondContact O-CB 3.43Å; T241-N245 VanDerWaalsContact O-CG 3.27Å; T241-N245 PolarHBondContact O-N 2.87Å; T241-N245 PolarHBondContact O-ND2 3.08Å; F242-N245 PolarHBondContact O-N 3.32Å; L243-N245 VanDerWaalsContact C-N 3.26Å; L243-N245 PolarHBondContact O-N 2.93Å
246N91.3Very high93.5Very high113 Ų11354.6 Ų54.660%0.60429%0.293SS*.Hα-helixtrans-109.4-11.2-175.2-66.2-84.1000114.2F242 L243F242-N246 WeakPolarHBondContact CD2-ND2 3.44Å; F242-N246 HydrophobicContact CE2-CB 4.45Å; F242-N246 WeakPolarHBondContact CE2-ND2 3.45Å; F242-N246 WeakPolarHBondContact O-CB 3.31Å; F242-N246 PolarHBondContact O-N 3.16Å; F242-N246 PolarHBondContact O-ND2 3Å; L243-N246 PolarHBondContact O-N 3.46Å
247L90.8Very high93.4Very high57 Ų5756 Ų5630%0.29830%0.301SS..SBendtrans-75.2149172.6-75.3171.7000111.7L243 T249 L255L243-L247 HydrophobicContact CB-CD1 4.27Å; L243-L247 VanDerWaalsContact O-CB 3.29Å; L243-L247 WeakPolarHBondContact O-CB 3.46Å; L243-L247 WeakPolarHBondContact O-CD1 3.37Å; L243-L247 WeakPolarHBondContact O-CG 3.33Å; L243-L247 PolarHBondContact O-N 2.95Å; L247-T249 PolarHBondContact O-N 3.34Å; L247-L255 HydrophobicContact CD1-CD1 3.89Å
248P93.8Very high93.3Very high80 Ų8061.4 Ų61.452%0.51932%0.324SS..  trans-51.2133166.9-2634.7000110.8A250 I251 S252P248-A250 VanDerWaalsContact C-N 3.26Å; P248-A250 PolarHBondContact O-N 3.23Å; P248-A250 VanDerWaalsContact O-N 3.16Å; P248-I251 HydrophobicContact CB-CD1 4.25Å; P248-I251 HydrophobicContact CB-CG1 4.37Å; P248-I251 HydrophobicContact CG-CD1 4.05Å; P248-I251 PolarHBondContact O-N 2.73Å; P248-S252 PolarHBondContact O-N 2.96Å
249T92.2Very high93.3Very high52 Ų5264.4 Ų64.432%0.31934%0.339SS..Hα-helixtrans-54.7-41.1-171.5-57.10000112L247 I251 S252 D253 W419L247-T249 PolarHBondContact O-N 3.34Å; T249-I251 VanDerWaalsContact C-N 3.3Å; T249-I251 PolarHBondContact O-N 3.06Å; T249-S252 PolarHBondContact O-N 2.76Å; T249-S252 VanDerWaalsContact O-N 3.16Å; T249-D253 WeakPolarHBondContact CG2-OD1 3.49Å; T249-D253 VanDerWaalsContact O-CB 3.29Å; T249-D253 WeakPolarHBondContact O-CB 3.38Å; T249-D253 PolarHBondContact O-N 2.76Å; T249-W419 HydrophobicContact CG2-CH2 4.16Å; T249-W419 HydrophobicContact CG2-CZ3 4.35Å
250A94.3Very high93.3Very high78 Ų7863.8 Ų63.865%0.64534%0.336SS*.Hα-helixtrans-57.6-38.7176.700000113.8P248 W254P248-A250 VanDerWaalsContact C-N 3.26Å; P248-A250 PolarHBondContact O-N 3.23Å; P248-A250 VanDerWaalsContact O-N 3.16Å; A250-W254 WeakPolarHBondContact O-CB 3.45Å; A250-W254 PolarHBondContact O-N 2.5Å
251I93.6Very high93.5Very high80 Ų8063.3 Ų63.341%0.4133%0.327SS..Hα-helixtrans-73.2-43.7177.6-60.5176.8000110.1P248 T249 D253 W254 L255P248-I251 HydrophobicContact CB-CD1 4.25Å; P248-I251 HydrophobicContact CB-CG1 4.37Å; P248-I251 HydrophobicContact CG-CD1 4.05Å; P248-I251 PolarHBondContact O-N 2.73Å; T249-I251 VanDerWaalsContact C-N 3.3Å; T249-I251 PolarHBondContact O-N 3.06Å; I251-D253 VanDerWaalsContact C-N 3.31Å; I251-D253 PolarHBondContact O-N 2.75Å; I251-W254 PolarHBondContact O-N 3.46Å; I251-L255 HydrophobicContact CG2-CD1 4.1Å; I251-L255 HydrophobicContact CG2-CG 4.41Å; I251-L255 WeakPolarHBondContact O-CB 3.46Å; I251-L255 WeakPolarHBondContact O-CG 3.36Å; I251-L255 PolarHBondContact O-N 3.11Å
252S92.3Very high93.6Very high9 Ų966.1 Ų66.16%0.06335%0.352CS..Hα-helixtrans-59.6-41.5176.3-172.40000111.7K244 P248 T249 Y256 R279K244-S252 PolarHBondContact O-OG 2.95Å; P248-S252 PolarHBondContact O-N 2.96Å; T249-S252 PolarHBondContact O-N 2.76Å; T249-S252 VanDerWaalsContact O-N 3.16Å; S252-Y256 VanDerWaalsContact O-CB 3.32Å; S252-Y256 WeakPolarHBondContact O-CB 3.44Å; S252-Y256 PolarHBondContact O-N 3.13Å; S252-R279 VanDerWaalsContact C-NH2 3.27Å; S252-R279 PolarHBondContact O-NH2 2.98Å
253D94.6Very high93.8Very high28 Ų2865.9 Ų65.915%0.1535%0.349CS..Hα-helixtrans-63.4-50.4176.1-69.213.8000111.2T249 I251 L255 Y256 V257 V277 R279T249-D253 WeakPolarHBondContact CG2-OD1 3.49Å; T249-D253 VanDerWaalsContact O-CB 3.29Å; T249-D253 WeakPolarHBondContact O-CB 3.38Å; T249-D253 PolarHBondContact O-N 2.76Å; I251-D253 VanDerWaalsContact C-N 3.31Å; I251-D253 PolarHBondContact O-N 2.75Å; D253-L255 PolarHBondContact O-N 3.05Å; D253-Y256 PolarHBondContact O-N 2.9Å; D253-V257 WeakPolarHBondContact O-CG2 3.28Å; D253-V257 PolarHBondContact O-N 3.36Å; D253-V277 HydrophobicContact CB-CB 4.19Å; D253-V277 HydrophobicContact CB-CG1 3.81Å; D253-R279 VanDerWaalsContact CG-NH1 3.25Å; D253-R279 VanDerWaalsContact N-NH2 3.17Å; D253-R279 IonicContact OD1-CZ 3.41Å; D253-R279 IonicContact OD1-NH1 2.77Å; D253-R279 PolarHBondContact OD1-NH1 3.45Å; D253-R279 IonicContact OD1-NH2 3.76Å; D253-R279 PolarHBondContact OD1-NH2 3.44Å; D253-R279 IonicContact OD2-NH1 2.79Å
254W95.1Very high94.1Very high147 Ų14764.3 Ų64.356%0.55734%0.339SS*.Hα-helixtrans-60.7-45.1177.6174.882.9000112.4A250 I251 Y256 V257 K258A250-W254 WeakPolarHBondContact O-CB 3.45Å; A250-W254 PolarHBondContact O-N 2.5Å; I251-W254 PolarHBondContact O-N 3.46Å; W254-Y256 VanDerWaalsContact C-N 3.34Å; W254-Y256 PolarHBondContact O-N 3.34Å; W254-V257 PolarHBondContact O-N 2.98Å; W254-K258 HydrophobicContact CH2-CD 3.79Å; W254-K258 HydrophobicContact CZ2-CD 3.72Å; W254-K258 HydrophobicContact CZ3-CD 4.37Å; W254-K258 VanDerWaalsContact O-CB 3.25Å; W254-K258 WeakPolarHBondContact O-CB 3.22Å; W254-K258 PolarHBondContact O-N 2.93Å
255L93.4Very high94.5Very high78 Ų7867.2 Ų67.241%0.40835%0.352SS..Hα-helixtrans-61.8-42.4177.5-76.5174.3000111.9L247 I251 D253 K258 Q259L247-L255 HydrophobicContact CD1-CD1 3.89Å; I251-L255 HydrophobicContact CG2-CD1 4.1Å; I251-L255 HydrophobicContact CG2-CG 4.41Å; I251-L255 WeakPolarHBondContact O-CB 3.46Å; I251-L255 WeakPolarHBondContact O-CG 3.36Å; I251-L255 PolarHBondContact O-N 3.11Å; D253-L255 PolarHBondContact O-N 3.05Å; L255-K258 PolarHBondContact O-N 2.87Å; L255-Q259 WeakPolarHBondContact O-CB 3.49Å; L255-Q259 PolarHBondContact O-N 3.06Å
256Y94.1Very high94.9Very high38 Ų3863.6 Ų63.615%0.14933%0.332CS..Hα-helixtrans-61.6-52.5177.4174.8-111.6000111.4W219 S252 D253 W254 K258 Q259 M260 R279W219-Y256 AromaticContact CD1-CE1 3.73Å; W219-Y256 AromaticContact CD1-CZ 3.82Å; W219-Y256 AromaticContact NE1-CE1 3.62Å; S252-Y256 VanDerWaalsContact O-CB 3.32Å; S252-Y256 WeakPolarHBondContact O-CB 3.44Å; S252-Y256 PolarHBondContact O-N 3.13Å; D253-Y256 PolarHBondContact O-N 2.9Å; W254-Y256 VanDerWaalsContact C-N 3.34Å; W254-Y256 PolarHBondContact O-N 3.34Å; Y256-K258 VanDerWaalsContact C-N 3.3Å; Y256-K258 PolarHBondContact O-N 3.25Å; Y256-Q259 PolarHBondContact O-N 3.23Å; Y256-Q259 VanDerWaalsContact O-N 3.14Å; Y256-M260 HydrophobicContact CD2-CE 4.43Å; Y256-M260 HydrophobicContact CD2-CG 4.1Å; Y256-M260 HydrophobicContact CE1-CG 4.24Å; Y256-M260 HydrophobicContact CE2-CE 4.13Å; Y256-M260 HydrophobicContact CE2-CG 3.69Å; Y256-M260 HydrophobicContact CE2-SD 3.84Å; Y256-M260 WeakPolarHBondContact O-CG 3.32Å; Y256-M260 PolarHBondContact O-N 3Å; Y256-R279 HydrophobicContact CE1-CG 4.45Å
257V96.6Very high95.2Very high38 Ų3862.9 Ų62.923%0.2333%0.325CS..Hα-helixtrans-58.8-43.7177.9172.60000110.9W219 D253 W254 Q259 M260 N261 V277W219-V257 HydrophobicContact CH2-CG1 3.96Å; W219-V257 HydrophobicContact CZ2-CB 4.32Å; W219-V257 HydrophobicContact CZ2-CG1 3.94Å; W219-V257 HydrophobicContact CZ2-CG2 4.07Å; D253-V257 WeakPolarHBondContact O-CG2 3.28Å; D253-V257 PolarHBondContact O-N 3.36Å; W254-V257 PolarHBondContact O-N 2.98Å; V257-Q259 VanDerWaalsContact C-N 3.32Å; V257-Q259 PolarHBondContact O-N 3.46Å; V257-M260 PolarHBondContact O-N 3.38Å; V257-N261 VanDerWaalsContact O-CB 3.31Å; V257-N261 WeakPolarHBondContact O-CB 3.36Å; V257-N261 PolarHBondContact O-N 3.41Å; V257-V277 HydrophobicContact CG2-CG1 4.44Å
258K95.8Very high95.5Very high121 Ų12166.6 Ų66.653%0.52635%0.345SS..Hα-helixtrans-60.3-41.8177.5-174.1175.8-176.4178.20111.9W254 L255 Y256 A262W254-K258 HydrophobicContact CH2-CD 3.79Å; W254-K258 HydrophobicContact CZ2-CD 3.72Å; W254-K258 HydrophobicContact CZ3-CD 4.37Å; W254-K258 VanDerWaalsContact O-CB 3.25Å; W254-K258 WeakPolarHBondContact O-CB 3.22Å; W254-K258 PolarHBondContact O-N 2.93Å; L255-K258 PolarHBondContact O-N 2.87Å; Y256-K258 VanDerWaalsContact C-N 3.3Å; Y256-K258 PolarHBondContact O-N 3.25Å; K258-A262 WeakPolarHBondContact O-CB 3.35Å; K258-A262 PolarHBondContact O-N 3.35Å
259Q95Very high95.8Very high77 Ų7765 Ų6536%0.3633%0.329SS..Hα-helixtrans-67.8-45.2178.6-176177.357.700111.9W225 L255 Y256 V257 N261 A262W225-Q259 HydrophobicContact CZ2-CG 4.08Å; L255-Q259 WeakPolarHBondContact O-CB 3.49Å; L255-Q259 PolarHBondContact O-N 3.06Å; Y256-Q259 PolarHBondContact O-N 3.23Å; Y256-Q259 VanDerWaalsContact O-N 3.14Å; V257-Q259 VanDerWaalsContact C-N 3.32Å; V257-Q259 PolarHBondContact O-N 3.46Å; Q259-N261 VanDerWaalsContact C-N 3.32Å; Q259-N261 PolarHBondContact O-N 3.24Å; Q259-A262 WeakPolarHBondContact O-CB 3.43Å; Q259-A262 PolarHBondContact O-N 3.47Å
260M96.6Very high96Very high7 Ų764.8 Ų64.83%0.03434%0.337CS..Hα-helixtrans-64.8-37.9179.5-63.2-60.298.300111.5W219 M221 W225 Y256 V257 A262 H266W219-M260 HydrophobicContact CB-CB 4.1Å; W219-M260 HydrophobicContact CB-CG 4.05Å; W219-M260 HydrophobicContact CB-SD 4.13Å; W219-M260 HydrophobicContact CD2-CB 3.42Å; W219-M260 VanDerWaalsContact CD2-CB 3.42Å; W219-M260 HydrophobicContact CD2-CG 3.93Å; W219-M260 HydrophobicContact CE3-CB 3.51Å; W219-M260 HydrophobicContact CE3-CG 4.49Å; W219-M260 HydrophobicContact CG-CB 3.69Å; W219-M260 HydrophobicContact CG-CG 3.69Å; W219-M260 HydrophobicContact CG-SD 4.39Å; W219-M260 HydrophobicContact CZ3-CB 4.15Å; M221-M260 HydrophobicContact CG-CE 4.33Å; M221-M260 HydrophobicContact CG-SD 3.88Å; M221-M260 HydrophobicContact SD-CE 3.81Å; M221-M260 HydrophobicContact SD-SD 3.67Å; M221-M260 VanDerWaalsContact SD-SD 3.67Å; W225-M260 HydrophobicContact CH2-CE 4.28Å; W225-M260 HydrophobicContact CZ2-CE 4.47Å; Y256-M260 HydrophobicContact CD2-CE 4.43Å; Y256-M260 HydrophobicContact CD2-CG 4.1Å; Y256-M260 HydrophobicContact CE1-CG 4.24Å; Y256-M260 HydrophobicContact CE2-CE 4.13Å; Y256-M260 HydrophobicContact CE2-CG 3.69Å; Y256-M260 HydrophobicContact CE2-SD 3.84Å; Y256-M260 WeakPolarHBondContact O-CG 3.32Å; Y256-M260 PolarHBondContact O-N 3Å; V257-M260 PolarHBondContact O-N 3.38Å; M260-A262 VanDerWaalsContact C-N 3.35Å; M260-A262 PolarHBondContact O-N 3.37Å; M260-H266 PolarHBondContact O-CE1 2.81Å
261N96.4Very high96.2Very high16 Ų1661 Ų619%0.08631%0.306CS..THydrogen-bonded Turntrans-90.79.5-177.3-14622000114.3W219 V257 Q259 F264 K265 H266 E267W219-N261 HydrophobicContact CH2-CB 4.27Å; W219-N261 HydrophobicContact CZ3-CB 3.95Å; V257-N261 VanDerWaalsContact O-CB 3.31Å; V257-N261 WeakPolarHBondContact O-CB 3.36Å; V257-N261 PolarHBondContact O-N 3.41Å; Q259-N261 VanDerWaalsContact C-N 3.32Å; Q259-N261 PolarHBondContact O-N 3.24Å; N261-F264 PolarHBondContact OD1-O 2.88Å; N261-K265 WeakPolarHBondContact OD1-CA 3.42Å; N261-H266 PolarHBondContact OD1-N 3.46Å; N261-H266 PolarHBondContact OD1-ND1 3.5Å; N261-E267 PolarHBondContact ND2-OE1 3.35Å; N261-E267 VanDerWaalsContact ND2-OE1 3.09Å; N261-E267 PolarHBondContact ND2-OE2 2.85Å
262A96.1Very high96.4Very high75 Ų7560.7 Ų60.762%0.6230%0.304SS*.SBendtrans-74.5-37.7-172.700000113.8K258 Q259 M260K258-A262 WeakPolarHBondContact O-CB 3.35Å; K258-A262 PolarHBondContact O-N 3.35Å; Q259-A262 WeakPolarHBondContact O-CB 3.43Å; Q259-A262 PolarHBondContact O-N 3.47Å; M260-A262 VanDerWaalsContact C-N 3.35Å; M260-A262 PolarHBondContact O-N 3.37Å
263R96.8Very high96.6Very high94 Ų9461 Ų6136%0.35531%0.305SS..SBendtrans-75.7-41.4-175.5-74.9176.8172.259.315.4112.4W225 D226W225-R263 VanDerWaalsContact CD2-CZ 3.48Å; W225-R263 VanDerWaalsContact CD2-NH2 3.31Å; W225-R263 VanDerWaalsContact CE2-NH1 3.25Å; W225-R263 VanDerWaalsContact CZ3-CZ 3.49Å; D226-R263 VanDerWaalsContact N-NH2 3.14Å; D226-R263 IonicContact OD1-CZ 3.84Å; D226-R263 IonicContact OD1-NH1 2.7Å; D226-R263 IonicContact OD1-NH2 3.53Å; D226-R263 PolarHBondContact OD1-NH2 3.01Å
264F97.4Very high96.7Very high30 Ų3066.7 Ų66.713%0.13234%0.335CS..SBendtrans-154.6153.8176.358.6-88.4000109V220 N261 H266 Y269 L271 P289V220-F264 HydrophobicContact CB-CZ 3.99Å; V220-F264 HydrophobicContact CG1-CZ 4.32Å; N261-F264 PolarHBondContact OD1-O 2.88Å; F264-H266 AromaticContact CD2-ND1 3.95Å; F264-H266 AromaticContact CE2-CD2 3.95Å; F264-H266 AromaticContact CE2-CE1 3.49Å; F264-H266 VanDerWaalsContact CE2-CE1 3.49Å; F264-H266 WeakPolarHBondContact CE2-CE1 3.4Å; F264-H266 AromaticContact CE2-CG 3.89Å; F264-H266 AromaticContact CE2-ND1 3.61Å; F264-H266 AromaticContact CE2-NE2 3.73Å; F264-H266 AromaticContact CZ-CE1 3.58Å; F264-H266 AromaticContact CZ-NE2 3.73Å; F264-H266 PolarHBondContact O-N 2.98Å; F264-H266 PolarHBondContact O-ND1 2.91Å; F264-Y269 HydrophobicContact CB-CE2 4.06Å; F264-Y269 AromaticContact CD2-CD2 3.94Å; F264-Y269 HydrophobicContact CD2-CD2 3.94Å; F264-Y269 HydrophobicContact CD2-CE2 4.27Å; F264-Y269 HydrophobicContact CD2-CG 4.12Å; F264-L271 HydrophobicContact CE2-CD1 3.9Å; F264-L271 HydrophobicContact CZ-CD1 4.39Å; F264-P289 HydrophobicContact CD1-CB 4.2Å; F264-P289 HydrophobicContact CD1-CG 4Å; F264-P289 HydrophobicContact CE1-CB 4.11Å; F264-P289 HydrophobicContact CE1-CG 3.44Å; F264-P289 VanDerWaalsContact CE1-CG 3.44Å; F264-P289 HydrophobicContact CE2-CG 4.44Å; F264-P289 HydrophobicContact CZ-CB 4.39Å; F264-P289 HydrophobicContact CZ-CG 3.68Å
265K97.8Very high96.7Very high118 Ų11863.4 Ų63.451%0.51333%0.328SS..  trans-76.6102.7178.3-64.9-61.6-172.11780110.1N261 E267 N268 Y269N261-K265 WeakPolarHBondContact OD1-CA 3.42Å; K265-E267 PolarHBondContact O-N 3.12Å; K265-E267 VanDerWaalsContact O-N 3.11Å; K265-N268 HydrophobicContact CB-CB 4.28Å; K265-N268 PolarHBondContact O-N 3.16Å; K265-Y269 WeakPolarHBondContact O-CD2 3.37Å
266H98.5Very high96.7Very high0 Ų060.1 Ų60.10%031%0.313CS..G310 helixtrans-56.5-27.7-179.6-74.162.7000112.4W219 V220 M260 N261 F264 N268 Y269 G270 L271 M272W219-H266 HydrophobicContact CE3-CB 4.38Å; W219-H266 AromaticContact CE3-CD2 3.55Å; W219-H266 AromaticContact CE3-CE1 3.81Å; W219-H266 AromaticContact CE3-CG 3.68Å; W219-H266 AromaticContact CE3-ND1 3.83Å; W219-H266 AromaticContact CE3-NE2 3.63Å; W219-H266 HydrophobicContact CZ3-CB 3.92Å; W219-H266 AromaticContact CZ3-CD2 3.97Å; W219-H266 AromaticContact CZ3-CG 3.6Å; W219-H266 AromaticContact CZ3-ND1 3.74Å; V220-H266 PolarHBondContact N-NE2 3.47Å; M260-H266 PolarHBondContact O-CE1 2.81Å; N261-H266 PolarHBondContact OD1-N 3.46Å; N261-H266 PolarHBondContact OD1-ND1 3.5Å; F264-H266 AromaticContact CD2-ND1 3.95Å; F264-H266 AromaticContact CE2-CD2 3.95Å; F264-H266 AromaticContact CE2-CE1 3.49Å; F264-H266 VanDerWaalsContact CE2-CE1 3.49Å; F264-H266 WeakPolarHBondContact CE2-CE1 3.4Å; F264-H266 AromaticContact CE2-CG 3.89Å; F264-H266 AromaticContact CE2-ND1 3.61Å; F264-H266 AromaticContact CE2-NE2 3.73Å; F264-H266 AromaticContact CZ-CE1 3.58Å; F264-H266 AromaticContact CZ-NE2 3.73Å; F264-H266 PolarHBondContact O-N 2.98Å; F264-H266 PolarHBondContact O-ND1 2.91Å; H266-N268 VanDerWaalsContact C-N 3.35Å; H266-Y269 PolarHBondContact O-N 3.12Å; H266-G270 PolarHBondContact O-N 3.28Å; H266-L271 HydrophobicContact CB-CB 4.21Å; H266-L271 PolarHBondContact O-N 2.95Å; H266-M272 HydrophobicContact CB-CB 4.33Å; H266-M272 PolarHBondContact O-N 3.41Å
267E98Very high96.7Very high98 Ų9860.9 Ų60.946%0.45832%0.322SS..G310 helixtrans-57.7-45.7172.8-57.690.615500111.6N261 K265 Y269 G270 M272N261-E267 PolarHBondContact ND2-OE1 3.35Å; N261-E267 VanDerWaalsContact ND2-OE1 3.09Å; N261-E267 PolarHBondContact ND2-OE2 2.85Å; K265-E267 PolarHBondContact O-N 3.12Å; K265-E267 VanDerWaalsContact O-N 3.11Å; E267-Y269 PolarHBondContact O-N 2.82Å; E267-G270 PolarHBondContact O-N 3.29Å; E267-M272 HydrophobicContact CG-CB 4.26Å; E267-M272 HydrophobicContact CG-CG 4.18Å; E267-M272 HydrophobicContact CG-SD 4.4Å
268N98.1Very high96.6Very high134 Ų13460.2 Ų60.272%0.71732%0.317SS*.G310 helixtrans-73.8-15.6-177.3-63.2-5.3000112.9K265 H266K265-N268 HydrophobicContact CB-CB 4.28Å; K265-N268 PolarHBondContact O-N 3.16Å; H266-N268 VanDerWaalsContact C-N 3.35Å
269Y98.3Very high96.5Very high48 Ų4855.6 Ų55.619%0.18830%0.296CS..G310 helixtrans-1062.2-177.1-75.1-107.4000112.5F264 K265 H266 E267 L271 P289 I292 L293F264-Y269 HydrophobicContact CB-CE2 4.06Å; F264-Y269 AromaticContact CD2-CD2 3.94Å; F264-Y269 HydrophobicContact CD2-CD2 3.94Å; F264-Y269 HydrophobicContact CD2-CE2 4.27Å; F264-Y269 HydrophobicContact CD2-CG 4.12Å; K265-Y269 WeakPolarHBondContact O-CD2 3.37Å; H266-Y269 PolarHBondContact O-N 3.12Å; E267-Y269 PolarHBondContact O-N 2.82Å; Y269-L271 PolarHBondContact O-N 3.27Å; Y269-P289 HydrophobicContact CE1-CB 4.23Å; Y269-P289 WeakPolarHBondContact CE1-O 3.32Å; Y269-I292 HydrophobicContact CD1-CB 3.83Å; Y269-I292 HydrophobicContact CD1-CD1 4.25Å; Y269-I292 HydrophobicContact CD1-CG2 3.59Å; Y269-I292 HydrophobicContact CE1-CB 4.36Å; Y269-I292 HydrophobicContact CE1-CG2 4.29Å; Y269-I292 HydrophobicContact CG-CG2 4.32Å; Y269-L293 HydrophobicContact CE1-CB 4.21Å
270G97.2Very high96.4Very high46 Ų4655.7 Ų55.747%0.47430%0.295SS..THydrogen-bonded Turntrans68.220.5-176.900000114H266 E267 V299H266-G270 PolarHBondContact O-N 3.28Å; E267-G270 PolarHBondContact O-N 3.29Å; G270-V299 WeakPolarHBondContact O-CG1 3.48Å
271L98.4Very high96.3Very high0 Ų057.7 Ų57.70%031%0.305CS..  trans-104-13.5-175-67.9169.3000113.3L192 G217 S218 V220 F264 H266 Y269 P273 L288 I292 V299L192-L271 HydrophobicContact CD1-CD2 3.9Å; L192-L271 HydrophobicContact CD2-CD2 3.75Å; L192-L271 HydrophobicContact CG-CD2 4.42Å; G217-L271 WeakPolarHBondContact CA-O 3.3Å; S218-L271 CarbonylContact C-O 3.54Å; S218-L271 PolarHBondContact N-O 3.42Å; V220-L271 HydrophobicContact CG2-CD1 3.91Å; V220-L271 HydrophobicContact CG2-CD2 4.24Å; F264-L271 HydrophobicContact CE2-CD1 3.9Å; F264-L271 HydrophobicContact CZ-CD1 4.39Å; H266-L271 HydrophobicContact CB-CB 4.21Å; H266-L271 PolarHBondContact O-N 2.95Å; Y269-L271 PolarHBondContact O-N 3.27Å; L271-P273 WeakPolarHBondContact O-CD 3.45Å; L271-L288 HydrophobicContact CD1-CD2 4.38Å; L271-L288 HydrophobicContact CD2-CD2 4.13Å; L271-I292 HydrophobicContact CD1-CD1 3.81Å; L271-I292 HydrophobicContact CD2-CD1 4.31Å; L271-I292 HydrophobicContact CG-CD1 4.14Å; L271-V299 HydrophobicContact CD2-CG2 3.91Å
272M97.6Very high96.4Very high73 Ų7357.1 Ų57.136%0.3630%0.302SS..  trans-51.7122.6-174.6-178.260.3-178.400111.8W219 H266 E267W219-M272 HydrophobicContact CH2-CE 4Å; W219-M272 HydrophobicContact CH2-SD 3.48Å; W219-M272 WeakPolarHBondContact CH2-SD 3.47Å; W219-M272 HydrophobicContact CZ2-CE 4.36Å; W219-M272 HydrophobicContact CZ2-SD 4.22Å; W219-M272 HydrophobicContact CZ3-SD 3.98Å; H266-M272 HydrophobicContact CB-CB 4.33Å; H266-M272 PolarHBondContact O-N 3.41Å; E267-M272 HydrophobicContact CG-CB 4.26Å; E267-M272 HydrophobicContact CG-CG 4.18Å; E267-M272 HydrophobicContact CG-SD 4.4Å
273P97.7Very high96.5Very high15 Ų1553.6 Ų53.610%0.09727%0.273CS..  trans-65.2140.8176.4-19.830.7000112.3S216 W219 L271 N275S216-P273 CarbonylContact O-C 3.4Å; S216-P273 WeakPolarHBondContact O-CA 3.3Å; W219-P273 HydrophobicContact CD2-CG 3.8Å; W219-P273 HydrophobicContact CE3-CG 4.34Å; W219-P273 HydrophobicContact CG-CG 3.98Å; W219-P273 HydrophobicContact CZ2-CG 4.27Å; L271-P273 WeakPolarHBondContact O-CD 3.45Å; P273-N275 PolarHBondContact O-N 3.48Å
274L96.3Very high96.6Very high148 Ų14849.3 Ų49.378%0.77526%0.257SS*.THydrogen-bonded Turntrans-55.7-35.4173.7-71.4178.1000112.3R215 S216R215-L274 WeakPolarHBondContact O-CD1 3.28Å; S216-L274 PolarHBondContact O-N 2.92Å
275N94.7Very high96.6Very high77 Ų7748.2 Ų48.241%0.41225%0.252SS..THydrogen-bonded Turntrans-12989.8171.1-174-15.9000109.4P273 V277 L278P273-N275 PolarHBondContact O-N 3.48Å; N275-V277 PolarHBondContact O-N 3.38Å; N275-V277 WeakPolarHBondContact OD1-CG2 3.36Å; N275-V277 PolarHBondContact OD1-N 3.36Å; N275-L278 HydrophobicContact CB-CD1 3.99Å; N275-L278 HydrophobicContact CB-CG 4Å; N275-L278 PolarHBondContact O-N 3.03Å
276G93.8Very high96.7Very high9 Ų945.3 Ų45.39%0.09324%0.242CC..THydrogen-bonded Turntrans-67.2-13.8-177.400000115.1W219 L278W219-G276 PolarHBondContact NE1-O 3.42Å; G276-L278 VanDerWaalsContact C-N 3.33Å
277V94.6Very high96.7Very high54 Ų5449.1 Ų49.133%0.32726%0.26SS..THydrogen-bonded Turntrans-83-9175.2-52.60000112.4D253 V257 N275 R279D253-V277 HydrophobicContact CB-CB 4.19Å; D253-V277 HydrophobicContact CB-CG1 3.81Å; V257-V277 HydrophobicContact CG2-CG1 4.44Å; N275-V277 PolarHBondContact O-N 3.38Å; N275-V277 WeakPolarHBondContact OD1-CG2 3.36Å; N275-V277 PolarHBondContact OD1-N 3.36Å; V277-R279 WeakPolarHBondContact O-CD 3.47Å; V277-R279 PolarHBondContact O-N 2.81Å; V277-R279 PolarHBondContact O-NH1 3.33Å
278L94.5Very high96.7Very high25 Ų2544.5 Ų44.513%0.13124%0.238CC..  trans-71.2132.3175.1-59.7-178.9000110.7N275 G276 K280N275-L278 HydrophobicContact CB-CD1 3.99Å; N275-L278 HydrophobicContact CB-CG 4Å; N275-L278 PolarHBondContact O-N 3.03Å; G276-L278 VanDerWaalsContact C-N 3.33Å; L278-K280 HydrophobicContact CB-CD 4.48Å; L278-K280 HydrophobicContact CB-CG 4.13Å; L278-K280 PolarHBondContact O-N 2.78Å
279R93.3Very high96.7Very high23 Ų2339.3 Ų39.39%0.08721%0.212CC..  trans-85.535.8-179.9-83.852.6176.3-144.7-9111.4S252 D253 Y256 V277 W419 F420S252-R279 VanDerWaalsContact C-NH2 3.27Å; S252-R279 PolarHBondContact O-NH2 2.98Å; D253-R279 VanDerWaalsContact CG-NH1 3.25Å; D253-R279 VanDerWaalsContact N-NH2 3.17Å; D253-R279 IonicContact OD1-CZ 3.41Å; D253-R279 IonicContact OD1-NH1 2.77Å; D253-R279 PolarHBondContact OD1-NH1 3.45Å; D253-R279 IonicContact OD1-NH2 3.76Å; D253-R279 PolarHBondContact OD1-NH2 3.44Å; D253-R279 IonicContact OD2-NH1 2.79Å; Y256-R279 HydrophobicContact CE1-CG 4.45Å; V277-R279 WeakPolarHBondContact O-CD 3.47Å; V277-R279 PolarHBondContact O-N 2.81Å; V277-R279 PolarHBondContact O-NH1 3.33Å; R279-W419 HydrophobicContact CG-CE3 4.46Å; R279-W419 PolarHBondContact N-O 3.19Å; R279-F420 HydrophobicContact CB-CD1 4.21Å; R279-F420 HydrophobicContact CB-CE1 4Å; R279-F420 VanDerWaalsContact O-CD1 3.23Å; R279-F420 WeakPolarHBondContact O-CD1 3.27Å; R279-F420 WeakPolarHBondContact O-CE1 3.36Å
280K93.3Very high96.7Very high79 Ų7939.8 Ų39.834%0.34323%0.226SC..PPolyproline II helixtrans-57.3146.9175.6-70.2179-178.3172.30108.9L278 P282 F420L278-K280 HydrophobicContact CB-CD 4.48Å; L278-K280 HydrophobicContact CB-CG 4.13Å; L278-K280 PolarHBondContact O-N 2.78Å; K280-P282 WeakPolarHBondContact O-CD 3.36Å; K280-P282 VanDerWaalsContact O-N 3.11Å; K280-F420 WeakPolarHBondContact CE-O 3.38Å
281E94.4Very high96.8Very high49 Ų4938 Ų3823%0.22921%0.206CC..PPolyproline II helixtrans-48121168.4-172.4-171.5-178.400109.8N194 F284 Q373N194-E281 PolarHBondContact ND2-OE1 2.91Å; E281-F284 HydrophobicContact CG-CE2 4.26Å; E281-Q373 VanDerWaalsContact OE2-CD 3.28Å; E281-Q373 PolarHBondContact OE2-NE2 2.66Å
282P97.1Very high96.8Very high5 Ų539.3 Ų39.33%0.03221%0.213CC..PPolyproline II helixtrans-75.3165.4178.131-32.1000110.5W219 M221 K280 F284 L375W219-P282 HydrophobicContact CB-CB 4.18Å; W219-P282 WeakPolarHBondContact O-CB 3.42Å; M221-P282 HydrophobicContact CG-CB 4.16Å; M221-P282 HydrophobicContact CG-CG 4.2Å; M221-P282 HydrophobicContact SD-CB 3.99Å; M221-P282 HydrophobicContact SD-CG 3.44Å; M221-P282 WeakPolarHBondContact SD-CG 3.47Å; K280-P282 WeakPolarHBondContact O-CD 3.36Å; K280-P282 VanDerWaalsContact O-N 3.11Å; P282-F284 HydrophobicContact CG-CE1 4.02Å; P282-F284 HydrophobicContact CG-CE2 4.08Å; P282-F284 HydrophobicContact CG-CZ 3.61Å; P282-F284 WeakPolarHBondContact O-CE2 3.3Å; P282-L375 HydrophobicContact CG-CD2 4.34Å
283V98.5Very high96.8Very high1 Ų141.9 Ų41.91%0.00623%0.228CC..EExtended strand (participates in β ladder)trans-74.3137.6166.8169.90000108.4L192 N194 C197 W219 V220 M221 N285L192-V283 WeakPolarHBondContact O-CG2 2.96Å; N194-V283 VanDerWaalsContact OD1-CA 3.31Å; N194-V283 WeakPolarHBondContact OD1-CA 3.29Å; C197-V283 HydrophobicContact CB-CG1 3.72Å; C197-V283 VanDerWaalsContact SG-CG1 3.53Å; W219-V283 PolarHBondContact O-N 2.73Å; V220-V283 CarbonylContact C-O 3.54Å; V220-V283 WeakPolarHBondContact CA-O 3.27Å; V220-V283 HydrophobicContact CB-CB 4.41Å; V220-V283 HydrophobicContact CG1-CB 4.39Å; V220-V283 HydrophobicContact CG1-CG1 4.13Å; V220-V283 HydrophobicContact CG2-CB 4.04Å; V220-V283 HydrophobicContact CG2-CG1 4.35Å; M221-V283 PolarHBondContact N-O 3.14Å; V283-N285 HydrophobicContact CG1-CB 3.8Å
284F98.6Very high96.9Very high4 Ų445.8 Ų45.82%0.01825%0.254CS..EExtended strand (participates in β ladder)trans-112.490.4172-60.3-79.1000109.3N61 N194 M221 R223 W231 E281 P282 L375N61-F284 HydrophobicContact CB-CB 3.9Å; N61-F284 HydrophobicContact CB-CD2 4.11Å; N61-F284 HydrophobicContact CB-CG 4.16Å; N194-F284 PolarHBondContact OD1-N 3.12Å; M221-F284 HydrophobicContact CB-CD1 3.9Å; M221-F284 HydrophobicContact CB-CE1 4.06Å; M221-F284 HydrophobicContact CE-CE1 3.86Å; M221-F284 CarbonylContact O-C 3.5Å; M221-F284 WeakPolarHBondContact O-CA 3.43Å; M221-F284 HydrophobicContact SD-CE1 4.01Å; R223-F284 PolarHBondContact NH1-O 2.94Å; W231-F284 HydrophobicContact CD2-CD1 4.13Å; W231-F284 AromaticContact CD2-CE1 3.48Å; W231-F284 HydrophobicContact CD2-CE1 3.48Å; W231-F284 VanDerWaalsContact CD2-CE1 3.48Å; W231-F284 HydrophobicContact CD2-CZ 4.25Å; W231-F284 AromaticContact CE2-CD1 3.67Å; W231-F284 AromaticContact CE2-CE1 3.15Å; W231-F284 AromaticContact CE2-CZ 3.68Å; W231-F284 AromaticContact CE3-CE1 3.88Å; W231-F284 HydrophobicContact CE3-CE1 3.88Å; W231-F284 HydrophobicContact CE3-CZ 4.39Å; W231-F284 HydrophobicContact CG-CD1 4.35Å; W231-F284 HydrophobicContact CG-CE1 4.12Å; W231-F284 AromaticContact CH2-CE1 3.68Å; W231-F284 HydrophobicContact CH2-CE1 3.68Å; W231-F284 HydrophobicContact CH2-CE2 4.38Å; W231-F284 AromaticContact CH2-CZ 3.39Å; W231-F284 HydrophobicContact CH2-CZ 3.39Å; W231-F284 HydrophobicContact CZ2-CD1 4.05Å; W231-F284 AromaticContact CZ2-CE1 3.26Å; W231-F284 HydrophobicContact CZ2-CE1 3.26Å; W231-F284 HydrophobicContact CZ2-CE2 4.02Å; W231-F284 AromaticContact CZ2-CZ 3.23Å; W231-F284 HydrophobicContact CZ2-CZ 3.23Å; W231-F284 AromaticContact CZ3-CE1 3.97Å; W231-F284 HydrophobicContact CZ3-CE1 3.97Å; W231-F284 AromaticContact CZ3-CZ 4Å; W231-F284 HydrophobicContact CZ3-CZ 4Å; W231-F284 AromaticContact NE1-CD1 3.59Å; W231-F284 AromaticContact NE1-CE1 3.6Å; E281-F284 HydrophobicContact CG-CE2 4.26Å; P282-F284 HydrophobicContact CG-CE1 4.02Å; P282-F284 HydrophobicContact CG-CE2 4.08Å; P282-F284 HydrophobicContact CG-CZ 3.61Å; P282-F284 WeakPolarHBondContact O-CE2 3.3Å; F284-L375 HydrophobicContact CZ-CD2 4.07Å
285N98.8Very high96.9Very high6 Ų641.6 Ų41.63%0.03225%0.247CC..  trans-144.2123.1-177.7-170.1-65.4000110.5C197 D198 T201 M221 V283 E287 L288C197-N285 HydrophobicContact CB-CB 4.23Å; D198-N285 PolarHBondContact N-ND2 2.79Å; D198-N285 PolarHBondContact OD1-ND2 3.19Å; T201-N285 PolarHBondContact OG1-ND2 2.91Å; M221-N285 PolarHBondContact O-N 3.09Å; V283-N285 HydrophobicContact CG1-CB 3.8Å; N285-E287 PolarHBondContact OD1-N 2.8Å; N285-L288 HydrophobicContact CB-CB 4.28Å; N285-L288 WeakPolarHBondContact OD1-CB 3.24Å; N285-L288 PolarHBondContact OD1-N 3.43Å
286D98.6Very high97Very high58 Ų5841.4 Ų41.431%0.3125%0.245SC..SBendtrans-82.6-18.8-174-56.4-74.3000112.8S222 R223 V224S222-D286 WeakPolarHBondContact CA-OD1 3.41Å; S222-D286 WeakPolarHBondContact CB-OD1 3.36Å; S222-D286 PolarHBondContact OG-OD1 3.04Å; R223-D286 WeakPolarHBondContact CB-OD1 3.1Å; R223-D286 WeakPolarHBondContact CB-OD2 3.31Å; R223-D286 VanDerWaalsContact CD-OD2 3.28Å; R223-D286 WeakPolarHBondContact CD-OD2 3.3Å; R223-D286 WeakPolarHBondContact CG-OD2 3.21Å; R223-D286 IonicContact CZ-OD2 2.99Å; R223-D286 PolarHBondContact N-OD1 3.25Å; R223-D286 IonicContact NE-OD2 2.71Å; R223-D286 IonicContact NH1-OD2 3.5Å; R223-D286 PolarHBondContact NH1-OD2 2.82Å; V224-D286 PolarHBondContact N-OD1 2.84Å
287E98.4Very high97.3Very high80 Ų8041 Ų4137%0.37424%0.241SC..SBendtrans-105.1-24.1-169.5-65-176.7-142.900113.3T201 R205 N285 A290 S291T201-E287 HydrophobicContact CG2-CB 4.11Å; R205-E287 IonicContact CZ-OE1 3.35Å; R205-E287 IonicContact CZ-OE2 3.61Å; R205-E287 IonicContact NE-OE2 2.72Å; R205-E287 PolarHBondContact NE-OE2 3.24Å; R205-E287 IonicContact NH2-OE1 2.58Å; R205-E287 PolarHBondContact NH2-OE1 2.94Å; R205-E287 IonicContact NH2-OE2 3.87Å; R205-E287 PolarHBondContact NH2-OE2 2.62Å; N285-E287 PolarHBondContact OD1-N 2.8Å; E287-A290 PolarHBondContact O-N 3.4Å; E287-S291 WeakPolarHBondContact O-CB 3.42Å; E287-S291 PolarHBondContact O-N 3.06Å; E287-S291 PolarHBondContact O-OG 3.41Å
288L98.6Very high97.4Very high0 Ų040.1 Ų40.10%024%0.237CC..Hα-helixtrans-56.3-46.3-172.3-179.465.8000113.2C197 T201 I212 V220 L271 N285 A290 S291 I292 V297C197-L288 HydrophobicContact CB-CD2 4.26Å; T201-L288 HydrophobicContact CG2-CB 3.96Å; T201-L288 HydrophobicContact CG2-CD1 4.07Å; I212-L288 HydrophobicContact CD1-CD1 3.98Å; V220-L288 HydrophobicContact CG1-CD2 4.29Å; V220-L288 HydrophobicContact CG2-CD2 4.06Å; L271-L288 HydrophobicContact CD1-CD2 4.38Å; L271-L288 HydrophobicContact CD2-CD2 4.13Å; N285-L288 HydrophobicContact CB-CB 4.28Å; N285-L288 WeakPolarHBondContact OD1-CB 3.24Å; N285-L288 PolarHBondContact OD1-N 3.43Å; L288-A290 PolarHBondContact O-N 3.25Å; L288-S291 PolarHBondContact O-N 2.69Å; L288-I292 HydrophobicContact CD1-CD1 3.93Å; L288-I292 HydrophobicContact CD1-CG1 4.17Å; L288-I292 HydrophobicContact CG-CD1 3.91Å; L288-I292 WeakPolarHBondContact O-CG1 3.29Å; L288-I292 PolarHBondContact O-N 2.95Å; L288-V297 HydrophobicContact CD1-CG1 4.12Å
289P98.5Very high97.6Very high25 Ų2540 Ų4016%0.16224%0.237CC..Hα-helixtrans-60.4-45.7178-23.635.4000112.4F264 Y269 S291 I292 L293F264-P289 HydrophobicContact CD1-CB 4.2Å; F264-P289 HydrophobicContact CD1-CG 4Å; F264-P289 HydrophobicContact CE1-CB 4.11Å; F264-P289 HydrophobicContact CE1-CG 3.44Å; F264-P289 VanDerWaalsContact CE1-CG 3.44Å; F264-P289 HydrophobicContact CE2-CG 4.44Å; F264-P289 HydrophobicContact CZ-CB 4.39Å; F264-P289 HydrophobicContact CZ-CG 3.68Å; Y269-P289 HydrophobicContact CE1-CB 4.23Å; Y269-P289 WeakPolarHBondContact CE1-O 3.32Å; P289-S291 VanDerWaalsContact C-N 3.31Å; P289-S291 PolarHBondContact O-N 2.81Å; P289-I292 PolarHBondContact O-N 3.37Å; P289-L293 WeakPolarHBondContact O-CB 3.3Å; P289-L293 PolarHBondContact O-N 3.22Å
290A98.5Very high97.8Very high59 Ų5941.2 Ų41.249%0.48824%0.243SC..Hα-helixtrans-63.7-39.4177.800000111.6E287 L288 I292 L293 C294E287-A290 PolarHBondContact O-N 3.4Å; L288-A290 PolarHBondContact O-N 3.25Å; A290-I292 VanDerWaalsContact C-N 3.34Å; A290-I292 PolarHBondContact O-N 2.77Å; A290-L293 PolarHBondContact O-N 2.92Å; A290-C294 WeakPolarHBondContact O-CB 3.5Å; A290-C294 PolarHBondContact O-N 3.35Å; A290-C294 PolarHBondContact O-SG 2.85Å; A290-C294 VanDerWaalsContact O-SG 3.35Å
291S98.4Very high98.1Very high7 Ų739.6 Ų39.65%0.04924%0.24CC..Hα-helixtrans-63.7-38.9178.3-56.30000112.3E287 L288 P289 G295 I296 V297E287-S291 WeakPolarHBondContact O-CB 3.42Å; E287-S291 PolarHBondContact O-N 3.06Å; E287-S291 PolarHBondContact O-OG 3.41Å; L288-S291 PolarHBondContact O-N 2.69Å; P289-S291 VanDerWaalsContact C-N 3.31Å; P289-S291 PolarHBondContact O-N 2.81Å; S291-G295 PolarHBondContact O-N 2.94Å; S291-I296 WeakPolarHBondContact O-CG1 3.35Å; S291-I296 PolarHBondContact O-N 2.9Å; S291-I296 VanDerWaalsContact O-N 3.09Å; S291-V297 PolarHBondContact O-N 3.45Å; S291-V297 VanDerWaalsContact O-N 3.16Å
292I98.6Very high98.3Very high28 Ų2839 Ų3914%0.14424%0.239CC..Hα-helixtrans-68.8-45.9174.2-66.8166.3000111Y269 L271 L288 P289 A290 C294 G295 V297 V299Y269-I292 HydrophobicContact CD1-CB 3.83Å; Y269-I292 HydrophobicContact CD1-CD1 4.25Å; Y269-I292 HydrophobicContact CD1-CG2 3.59Å; Y269-I292 HydrophobicContact CE1-CB 4.36Å; Y269-I292 HydrophobicContact CE1-CG2 4.29Å; Y269-I292 HydrophobicContact CG-CG2 4.32Å; L271-I292 HydrophobicContact CD1-CD1 3.81Å; L271-I292 HydrophobicContact CD2-CD1 4.31Å; L271-I292 HydrophobicContact CG-CD1 4.14Å; L288-I292 HydrophobicContact CD1-CD1 3.93Å; L288-I292 HydrophobicContact CD1-CG1 4.17Å; L288-I292 HydrophobicContact CG-CD1 3.91Å; L288-I292 WeakPolarHBondContact O-CG1 3.29Å; L288-I292 PolarHBondContact O-N 2.95Å; P289-I292 PolarHBondContact O-N 3.37Å; A290-I292 VanDerWaalsContact C-N 3.34Å; A290-I292 PolarHBondContact O-N 2.77Å; I292-C294 VanDerWaalsContact C-N 3.28Å; I292-C294 PolarHBondContact O-N 3.49Å; I292-G295 PolarHBondContact O-N 3.32Å; I292-V297 WeakPolarHBondContact CA-O 3.47Å; I292-V297 HydrophobicContact CG1-CB 4.41Å; I292-V297 HydrophobicContact CG1-CG1 4.35Å; I292-V299 HydrophobicContact CD1-CG2 3.87Å; I292-V299 HydrophobicContact CG1-CG2 4.44Å
293L98.3Very high98.3Very high128 Ų12839 Ų3967%0.6724%0.238SC*.Hα-helixtrans-63.2-35.1-178.6-173.162.4000112.4Y269 P289 A290 G295Y269-L293 HydrophobicContact CE1-CB 4.21Å; P289-L293 WeakPolarHBondContact O-CB 3.3Å; P289-L293 PolarHBondContact O-N 3.22Å; A290-L293 PolarHBondContact O-N 2.92Å; L293-G295 VanDerWaalsContact C-N 3.26Å; L293-G295 PolarHBondContact O-N 3.25Å
294C98.1Very high98.3Very high97 Ų9745.1 Ų45.166%0.65527%0.265SS*.THydrogen-bonded Turntrans-80.1-2.1174.4-67.50000113.7A290 I292 I296A290-C294 WeakPolarHBondContact O-CB 3.5Å; A290-C294 PolarHBondContact O-N 3.35Å; A290-C294 PolarHBondContact O-SG 2.85Å; A290-C294 VanDerWaalsContact O-SG 3.35Å; I292-C294 VanDerWaalsContact C-N 3.28Å; I292-C294 PolarHBondContact O-N 3.49Å; C294-I296 HydrophobicContact CB-CG1 4.42Å; C294-I296 PolarHBondContact O-N 3.01Å
295G97.5Very high98.3Very high60 Ų6049.4 Ų49.462%0.61929%0.285SS*.THydrogen-bonded Turntrans72.38.9178.200000115.5S291 I292 L293S291-G295 PolarHBondContact O-N 2.94Å; I292-G295 PolarHBondContact O-N 3.32Å; L293-G295 VanDerWaalsContact C-N 3.26Å; L293-G295 PolarHBondContact O-N 3.25Å
296I97.3Very high98.3Very high73 Ų7349.2 Ų49.237%0.37428%0.284SS..SBendtrans-84.2-18.1179.460.9171.6000112.6S204 S291 C294S204-I296 WeakPolarHBondContact CB-O 3.5Å; S291-I296 WeakPolarHBondContact O-CG1 3.35Å; S291-I296 PolarHBondContact O-N 2.9Å; S291-I296 VanDerWaalsContact O-N 3.09Å; C294-I296 HydrophobicContact CB-CG1 4.42Å; C294-I296 PolarHBondContact O-N 3.01Å
297V98.6Very high98.3Very high1 Ų148.8 Ų48.81%0.00628%0.284CS..EExtended strand (participates in β ladder)trans-126.7139.6166.5176.70000108.3S204 V210 I212 L288 S291 I292S204-V297 VanDerWaalsContact CB-CG2 3.46Å; V210-V297 HydrophobicContact CB-CG2 4.36Å; V210-V297 HydrophobicContact CG1-CG2 4.47Å; V210-V297 WeakPolarHBondContact O-CA 3.39Å; I212-V297 HydrophobicContact CD1-CG1 3.84Å; I212-V297 HydrophobicContact CG1-CG1 3.98Å; L288-V297 HydrophobicContact CD1-CG1 4.12Å; S291-V297 PolarHBondContact O-N 3.45Å; S291-V297 VanDerWaalsContact O-N 3.16Å; I292-V297 WeakPolarHBondContact CA-O 3.47Å; I292-V297 HydrophobicContact CG1-CB 4.41Å; I292-V297 HydrophobicContact CG1-CG1 4.35Å
298S97.7Very high98.3Very high34 Ų3449.8 Ų49.824%0.23829%0.288CS..EExtended strand (participates in β ladder)trans-128.4149.6169.757.20000110.6V210 M211 I212V210-S298 PolarHBondContact O-N 2.95Å; V210-S298 VanDerWaalsContact O-N 3.17Å; M211-S298 CarbonylContact C-O 3.57Å; M211-S298 WeakPolarHBondContact CA-O 3.3Å; M211-S298 WeakPolarHBondContact CE-OG 3.37Å; I212-S298 PolarHBondContact N-O 3.23Å
299V98.5Very high98.3Very high24 Ų2453.3 Ų53.315%0.14531%0.31CS..EExtended strand (participates in β ladder)trans-108.9134.7179.5-172.60000109.3I212 G270 L271 I292I212-V299 CarbonylContact O-C 3.52Å; I212-V299 WeakPolarHBondContact O-CA 3.25Å; G270-V299 WeakPolarHBondContact O-CG1 3.48Å; L271-V299 HydrophobicContact CD2-CG2 3.91Å; I292-V299 HydrophobicContact CD1-CG2 3.87Å; I292-V299 HydrophobicContact CG1-CG2 4.44Å
300K98.5Very high98.3Very high48 Ų4852.6 Ų52.621%0.20931%0.306CS..EExtended strand (participates in β ladder)trans-123.9159.7177.4-69.2-60.6-1731650111.7M211 I212 S214 F313 T317M211-K300 HydrophobicContact CE-CG 4.04Å; M211-K300 HydrophobicContact CG-CB 4.39Å; M211-K300 HydrophobicContact CG-CG 3.72Å; M211-K300 HydrophobicContact SD-CB 4.27Å; M211-K300 HydrophobicContact SD-CD 4.32Å; M211-K300 HydrophobicContact SD-CG 3.28Å; M211-K300 WeakPolarHBondContact SD-CG 3.05Å; I212-K300 PolarHBondContact O-N 3.41Å; S214-K300 PolarHBondContact N-O 3.47Å; K300-F313 HydrophobicContact CB-CD1 3.67Å; K300-F313 HydrophobicContact CB-CD2 4.16Å; K300-F313 HydrophobicContact CB-CE1 3.87Å; K300-F313 HydrophobicContact CB-CE2 4.36Å; K300-F313 HydrophobicContact CB-CG 3.84Å; K300-F313 HydrophobicContact CB-CZ 4.23Å; K300-F313 HydrophobicContact CD-CD2 4.3Å; K300-F313 HydrophobicContact CG-CD1 4.28Å; K300-F313 HydrophobicContact CG-CD2 3.93Å; K300-F313 HydrophobicContact CG-CE1 4.25Å; K300-F313 HydrophobicContact CG-CE2 3.92Å; K300-F313 HydrophobicContact CG-CG 4.14Å; K300-F313 HydrophobicContact CG-CZ 4.1Å; K300-T317 WeakPolarHBondContact CE-OG1 3.41Å; K300-T317 PolarHBondContact NZ-OG1 3.45Å
301P98.5Very high98.3Very high44 Ų4449.8 Ų49.829%0.28628%0.283SS..  trans-57.9-176.2165.3-23.435.9000112.5S213 S214 E314 D315S213-P301 PolarHBondContact OG-O 3.48Å; S214-P301 CarbonylContact O-C 3.02Å; S214-P301 WeakPolarHBondContact O-CA 3.04Å; P301-E314 HydrophobicContact CB-CB 4.13Å; P301-D315 HydrophobicContact CG-CB 4.06Å
302N98.3Very high98.3Very high36 Ų3651.5 Ų51.519%0.19329%0.291CS..  trans-61.2152.3178.5-16127.3000111.3S213 S214 K304 F313 E314S213-N302 WeakPolarHBondContact OG-CA 3.39Å; S214-N302 PolarHBondContact O-N 3.24Å; N302-K304 PolarHBondContact O-N 3.2Å; N302-F313 WeakPolarHBondContact O-CA 3.38Å; N302-E314 HydrophobicContact CB-CG 4.25Å; N302-E314 PolarHBondContact O-N 2.81Å
303V98.4Very high98.3Very high5 Ų550.1 Ų50.13%0.0328%0.284CS..EExtended strand (participates in β ladder)trans-70.4125.5171.7-178.70000108.3F160 L188 V190 S213 F306 A311 F313F160-V303 HydrophobicContact CD1-CB 4.11Å; F160-V303 HydrophobicContact CE1-CB 4.28Å; L188-V303 HydrophobicContact CD2-CG2 3.99Å; V190-V303 HydrophobicContact CG2-CG2 4.49Å; S213-V303 PolarHBondContact OG-N 2.93Å; V303-F306 HydrophobicContact CB-CE2 4.23Å; V303-F306 HydrophobicContact CB-CZ 4.49Å; V303-F306 HydrophobicContact CG1-CD2 3.84Å; V303-F306 HydrophobicContact CG1-CE2 3.59Å; V303-F306 HydrophobicContact CG1-CG 4.43Å; V303-F306 HydrophobicContact CG1-CZ 3.96Å; V303-F306 HydrophobicContact CG2-CE2 4.39Å; V303-F306 HydrophobicContact CG2-CZ 4.18Å; V303-A311 HydrophobicContact CG1-CB 4.17Å; V303-F313 HydrophobicContact CG2-CD1 4.1Å; V303-F313 HydrophobicContact CG2-CE1 3.9Å
304K98.2Very high98.3Very high131 Ų13149.7 Ų49.757%0.5728%0.278SS*.EExtended strand (participates in β ladder)trans-81.7-46.3175.1-177.4-178.3177.7-175.70111N302 I312 E314N302-K304 PolarHBondContact O-N 3.2Å; K304-I312 WeakPolarHBondContact CA-O 3.23Å; K304-I312 WeakPolarHBondContact CB-O 3.35Å; K304-I312 PolarHBondContact N-O 3.35Å; K304-E314 HydrophobicContact CB-CG 4.39Å
305E98.1Very high98.3Very high93 Ų9349 Ų4944%0.43527%0.268SS..EExtended strand (participates in β ladder)trans-158.9147-178.2-175.8172.8-171.500111.1P161 I312P161-E305 HydrophobicContact CB-CB 4.45Å; P161-E305 HydrophobicContact CB-CG 4.28Å; P161-E305 CarbonylContact O-C 3.59Å; P161-E305 WeakPolarHBondContact O-CA 3.35Å; E305-I312 PolarHBondContact N-O 3.08Å; E305-I312 PolarHBondContact O-N 2.89Å
306F98.7Very high98.3Very high2 Ų248.7 Ų48.71%0.00926%0.264CS..EExtended strand (participates in β ladder)trans-98.5143.1168.8-75.7-86.6000111.1F160 P161 G162 L163 F166 L188 V303 A311 V325F160-F306 HydrophobicContact CB-CD2 4.13Å; F160-F306 HydrophobicContact CB-CE2 3.96Å; F160-F306 HydrophobicContact CD1-CE2 4.05Å; F160-F306 HydrophobicContact CG-CE2 4.22Å; P161-F306 PolarHBondContact O-N 2.96Å; G162-F306 WeakPolarHBondContact CA-O 3.27Å; L163-F306 HydrophobicContact CB-CD2 4.04Å; L163-F306 HydrophobicContact CD1-CD1 4.5Å; L163-F306 HydrophobicContact CD1-CD2 3.97Å; L163-F306 HydrophobicContact CD1-CE2 3.96Å; L163-F306 HydrophobicContact CD1-CG 4.24Å; L163-F306 HydrophobicContact CD1-CZ 4.24Å; F166-F306 HydrophobicContact CD2-CD1 4.36Å; L188-F306 HydrophobicContact CD2-CE1 3.84Å; L188-F306 HydrophobicContact CD2-CZ 3.93Å; V303-F306 HydrophobicContact CB-CE2 4.23Å; V303-F306 HydrophobicContact CB-CZ 4.49Å; V303-F306 HydrophobicContact CG1-CD2 3.84Å; V303-F306 HydrophobicContact CG1-CE2 3.59Å; V303-F306 HydrophobicContact CG1-CG 4.43Å; V303-F306 HydrophobicContact CG1-CZ 3.96Å; V303-F306 HydrophobicContact CG2-CE2 4.39Å; V303-F306 HydrophobicContact CG2-CZ 4.18Å; F306-A311 HydrophobicContact CD1-CB 3.97Å; F306-A311 HydrophobicContact CE1-CB 3.81Å; F306-V325 HydrophobicContact CE1-CG1 4.36Å; F306-V325 HydrophobicContact CE1-CG2 3.68Å; F306-V325 HydrophobicContact CZ-CG1 4.09Å; F306-V325 HydrophobicContact CZ-CG2 4.24Å
307T98.3Very high98.3Very high50 Ų5047.6 Ų47.631%0.30726%0.261SS..  trans-102.9-171.6165.875.90000109.7F166 T309 S310 I312F166-T307 WeakPolarHBondContact CA-O 3.46Å; T307-T309 PolarHBondContact O-N 3.4Å; T307-T309 PolarHBondContact OG1-N 3.48Å; T307-S310 PolarHBondContact N-O 2.93Å; T307-S310 WeakPolarHBondContact OG1-CB 3.44Å; T307-S310 PolarHBondContact OG1-N 2.71Å; T307-S310 PolarHBondContact OG1-O 3.42Å; T307-I312 HydrophobicContact CG2-CD1 4.21Å
308E98.3Very high98.3Very high100 Ų10051.8 Ų51.847%0.46728%0.283SS..SBendtrans-59-29.2174.2-61.1-167.2145.900113.7H165 K167H165-E308 WeakPolarHBondContact O-CA 3.18Å; K167-E308 WeakPolarHBondContact CB-O 3.16Å; K167-E308 HydrophobicContact CD-CB 4.12Å; K167-E308 WeakPolarHBondContact CE-OE1 3.26Å; K167-E308 WeakPolarHBondContact CE-OE2 3.39Å; K167-E308 HydrophobicContact CG-CB 4.26Å; K167-E308 PolarHBondContact N-O 2.68Å; K167-E308 IonicContact NZ-OE1 3.57Å; K167-E308 PolarHBondContact NZ-OE1 3.26Å; K167-E308 IonicContact NZ-OE2 2.95Å; K167-E308 PolarHBondContact NZ-OE2 2.9Å
309T98.2Very high98.4Very high74 Ų7450.3 Ų50.345%0.45427%0.272SS..SBendtrans-138.5-1.8-171.258.30000114.6T307 G321 I322T307-T309 PolarHBondContact O-N 3.4Å; T307-T309 PolarHBondContact OG1-N 3.48Å; T309-G321 CarbonylContact O-C 3.37Å; T309-G321 PolarHBondContact O-N 3.26Å; T309-G321 VanDerWaalsContact O-N 3.09Å; T309-I322 PolarHBondContact O-N 3.23Å
310S98.5Very high98.3Very high11 Ų1155.1 Ų55.18%0.07729%0.293CS..  trans-138.1163.3-171.5-500000112.2T307 F319 E320T307-S310 PolarHBondContact N-O 2.93Å; T307-S310 WeakPolarHBondContact OG1-CB 3.44Å; T307-S310 PolarHBondContact OG1-N 2.71Å; T307-S310 PolarHBondContact OG1-O 3.42Å; S310-F319 WeakPolarHBondContact CA-O 3.22Å; S310-F319 WeakPolarHBondContact CB-O 3.22Å; S310-E320 WeakPolarHBondContact OG-CA 3.18Å
311A98.6Very high98.3Very high0 Ų054.7 Ų54.70%030%0.302CS..EExtended strand (participates in β ladder)trans-119.9132.5167.100000109.8L188 V303 F306 F313 I318 F319 I322L188-A311 HydrophobicContact CD2-CB 3.73Å; V303-A311 HydrophobicContact CG1-CB 4.17Å; F306-A311 HydrophobicContact CD1-CB 3.97Å; F306-A311 HydrophobicContact CE1-CB 3.81Å; A311-F313 HydrophobicContact CB-CZ 4.25Å; A311-I318 WeakPolarHBondContact O-CA 3.41Å; A311-F319 PolarHBondContact N-O 3.12Å; A311-F319 VanDerWaalsContact N-O 3.08Å; A311-F319 PolarHBondContact O-N 3.14Å; A311-I322 HydrophobicContact CB-CD1 3.52Å
312I98.7Very high98.3Very high42 Ų4253 Ų5322%0.21529%0.29CS..EExtended strand (participates in β ladder)trans-101.8127.1174.3-52.6174.3000107.3K304 E305 T307 I318K304-I312 WeakPolarHBondContact CA-O 3.23Å; K304-I312 WeakPolarHBondContact CB-O 3.35Å; K304-I312 PolarHBondContact N-O 3.35Å; E305-I312 PolarHBondContact N-O 3.08Å; E305-I312 PolarHBondContact O-N 2.89Å; T307-I312 HydrophobicContact CG2-CD1 4.21Å; I312-I318 HydrophobicContact CG1-CG1 4.26Å; I312-I318 HydrophobicContact CG2-CG1 4.48Å
313F98.7Very high98.3Very high0 Ų053.9 Ų53.90%030%0.295CS..EExtended strand (participates in β ladder)trans-93.3165.7-179.6-54.3-77.5000112L188 M211 K300 N302 V303 A311 D315 G316 T317 F319L188-F313 HydrophobicContact CD1-CE1 4.01Å; L188-F313 HydrophobicContact CD1-CZ 4.08Å; M211-F313 HydrophobicContact CG-CZ 4.31Å; M211-F313 HydrophobicContact SD-CD2 4.44Å; M211-F313 HydrophobicContact SD-CE1 4.2Å; M211-F313 HydrophobicContact SD-CE2 3.39Å; M211-F313 WeakPolarHBondContact SD-CE2 3.26Å; M211-F313 HydrophobicContact SD-CZ 3.24Å; M211-F313 WeakPolarHBondContact SD-CZ 3.3Å; K300-F313 HydrophobicContact CB-CD1 3.67Å; K300-F313 HydrophobicContact CB-CD2 4.16Å; K300-F313 HydrophobicContact CB-CE1 3.87Å; K300-F313 HydrophobicContact CB-CE2 4.36Å; K300-F313 HydrophobicContact CB-CG 3.84Å; K300-F313 HydrophobicContact CB-CZ 4.23Å; K300-F313 HydrophobicContact CD-CD2 4.3Å; K300-F313 HydrophobicContact CG-CD1 4.28Å; K300-F313 HydrophobicContact CG-CD2 3.93Å; K300-F313 HydrophobicContact CG-CE1 4.25Å; K300-F313 HydrophobicContact CG-CE2 3.92Å; K300-F313 HydrophobicContact CG-CG 4.14Å; K300-F313 HydrophobicContact CG-CZ 4.1Å; N302-F313 WeakPolarHBondContact O-CA 3.38Å; V303-F313 HydrophobicContact CG2-CD1 4.1Å; V303-F313 HydrophobicContact CG2-CE1 3.9Å; A311-F313 HydrophobicContact CB-CZ 4.25Å; F313-D315 WeakPolarHBondContact CB-OD1 3.31Å; F313-D315 PolarHBondContact O-N 3.48Å; F313-G316 PolarHBondContact O-N 2.8Å; F313-T317 VanDerWaalsContact CD2-O 3.28Å; F313-T317 WeakPolarHBondContact CD2-O 3.41Å; F313-T317 PolarHBondContact N-O 3.08Å; F313-F319 HydrophobicContact CE2-CB 3.7Å; F313-F319 HydrophobicContact CZ-CB 3.89Å
314E98.3Very high98.3Very high119 Ų11953.9 Ų53.956%0.55630%0.295SS*.THydrogen-bonded Turntrans-60.3-24.5179.1-74.4174.8165.400114.1P301 N302 K304 G316P301-E314 HydrophobicContact CB-CB 4.13Å; N302-E314 HydrophobicContact CB-CG 4.25Å; N302-E314 PolarHBondContact O-N 2.81Å; K304-E314 HydrophobicContact CB-CG 4.39Å; E314-G316 PolarHBondContact O-N 3.45Å
315D98Very high98.3Very high83 Ų8347.6 Ų47.644%0.44427%0.268SS..THydrogen-bonded Turntrans-811.5173.8673.7000113.8P301 F313 T317P301-D315 HydrophobicContact CG-CB 4.06Å; F313-D315 WeakPolarHBondContact CB-OD1 3.31Å; F313-D315 PolarHBondContact O-N 3.48Å; D315-T317 VanDerWaalsContact C-N 3.28Å; D315-T317 PolarHBondContact O-N 3.09Å; D315-T317 WeakPolarHBondContact OD1-CB 3.24Å; D315-T317 WeakPolarHBondContact OD1-CG2 3.27Å; D315-T317 PolarHBondContact OD1-N 3.14Å; D315-T317 PolarHBondContact OD1-OG1 2.84Å; D315-T317 PolarHBondContact OD2-OG1 3.41Å
316G97.9Very high98.4Very high52 Ų5243.2 Ų43.254%0.53625%0.247SC..SBendtrans82.1-4.1-178.300000114.8F313 E314F313-G316 PolarHBondContact O-N 2.8Å; E314-G316 PolarHBondContact O-N 3.45Å
317T98.2Very high98.4Very high50 Ų5043.1 Ų43.131%0.30725%0.247SC..  trans-71.6154.4174.563.60000111.3K300 F313 D315K300-T317 WeakPolarHBondContact CE-OG1 3.41Å; K300-T317 PolarHBondContact NZ-OG1 3.45Å; F313-T317 VanDerWaalsContact CD2-O 3.28Å; F313-T317 WeakPolarHBondContact CD2-O 3.41Å; F313-T317 PolarHBondContact N-O 3.08Å; D315-T317 VanDerWaalsContact C-N 3.28Å; D315-T317 PolarHBondContact O-N 3.09Å; D315-T317 WeakPolarHBondContact OD1-CB 3.24Å; D315-T317 WeakPolarHBondContact OD1-CG2 3.27Å; D315-T317 PolarHBondContact OD1-N 3.14Å; D315-T317 PolarHBondContact OD1-OG1 2.84Å; D315-T317 PolarHBondContact OD2-OG1 3.41Å
318I98.5Very high98.4Very high89 Ų8941.2 Ų41.246%0.45624%0.236SC..EExtended strand (participates in β ladder)trans-123.8135.4-175.1-51.9180000108.8A311 I312 E320A311-I318 WeakPolarHBondContact O-CA 3.41Å; I312-I318 HydrophobicContact CG1-CG1 4.26Å; I312-I318 HydrophobicContact CG2-CG1 4.48Å; I318-E320 HydrophobicContact CG2-CG 3.75Å
319F98.5Very high98.4Very high3 Ų338 Ų381%0.01322%0.224CC..EExtended strand (participates in β ladder)trans-105.8103.7166.3-176-151.9000108.5R186 L188 Q209 M211 S310 A311 F313 I322R186-F319 HydrophobicContact CB-CE2 4.38Å; R186-F319 HydrophobicContact CB-CZ 4Å; R186-F319 VanDerWaalsContact NH2-CD2 3.32Å; L188-F319 HydrophobicContact CB-CD1 4.19Å; L188-F319 HydrophobicContact CB-CE1 4.15Å; Q209-F319 HydrophobicContact CB-CE2 4.15Å; Q209-F319 HydrophobicContact CB-CZ 4.24Å; Q209-F319 HydrophobicContact CG-CE2 3.88Å; Q209-F319 HydrophobicContact CG-CZ 4.14Å; M211-F319 HydrophobicContact CB-CD1 4.01Å; M211-F319 HydrophobicContact CB-CE1 3.9Å; M211-F319 HydrophobicContact CB-CZ 4.43Å; M211-F319 HydrophobicContact CE-CB 4.26Å; M211-F319 HydrophobicContact CE-CD2 4.27Å; M211-F319 HydrophobicContact CE-CG 4.18Å; M211-F319 HydrophobicContact SD-CB 3.86Å; M211-F319 HydrophobicContact SD-CD1 4.03Å; M211-F319 HydrophobicContact SD-CG 3.97Å; S310-F319 WeakPolarHBondContact CA-O 3.22Å; S310-F319 WeakPolarHBondContact CB-O 3.22Å; A311-F319 PolarHBondContact N-O 3.12Å; A311-F319 VanDerWaalsContact N-O 3.08Å; A311-F319 PolarHBondContact O-N 3.14Å; F313-F319 HydrophobicContact CE2-CB 3.7Å; F313-F319 HydrophobicContact CZ-CB 3.89Å; F319-I322 HydrophobicContact CB-CD1 4.13Å; F319-I322 HydrophobicContact CB-CG1 4.39Å; F319-I322 HydrophobicContact CD1-CD1 3.57Å; F319-I322 HydrophobicContact CD1-CG1 3.56Å; F319-I322 HydrophobicContact CE1-CD1 4.3Å; F319-I322 HydrophobicContact CE1-CG1 3.95Å; F319-I322 HydrophobicContact CG-CD1 4.05Å; F319-I322 HydrophobicContact CG-CG1 3.91Å; F319-I322 WeakPolarHBondContact O-CD1 3.42Å; F319-I322 WeakPolarHBondContact O-CG1 3.36Å
320E98.2Very high98.3Very high126 Ų12635.9 Ų35.959%0.58922%0.216SC*.  trans-86.4154.4-176.6-62.5-174.9-177.500112.6R186 S310 I318 I322R186-E320 VanDerWaalsContact CZ-O 3.24Å; R186-E320 PolarHBondContact NE-O 2.88Å; R186-E320 PolarHBondContact NH2-O 3.03Å; S310-E320 WeakPolarHBondContact OG-CA 3.18Å; I318-E320 HydrophobicContact CG2-CG 3.75Å; E320-I322 PolarHBondContact O-N 3.27Å
321G97.8Very high98.2Very high39 Ų3938 Ų3840%0.40222%0.223SC..SBendtrans66.734.9171.700000113.7R186 T309 D323R186-G321 WeakPolarHBondContact CB-O 3.14Å; R186-G321 VanDerWaalsContact CD-O 3.23Å; R186-G321 WeakPolarHBondContact CD-O 3.4Å; R186-G321 PolarHBondContact NE-O 3.44Å; T309-G321 CarbonylContact O-C 3.37Å; T309-G321 PolarHBondContact O-N 3.26Å; T309-G321 VanDerWaalsContact O-N 3.09Å; G321-D323 PolarHBondContact O-N 2.88Å
322I98.6Very high97.8Very high8 Ų840.7 Ų40.74%0.04124%0.242CC..  trans-68.9120.3-178.4-53.7177.4000109.2F166 L188 T309 A311 F319 E320 C324 V325F166-I322 HydrophobicContact CE2-CB 3.89Å; F166-I322 HydrophobicContact CE2-CG2 4.2Å; F166-I322 HydrophobicContact CZ-CB 3.93Å; F166-I322 HydrophobicContact CZ-CG2 3.77Å; F166-I322 VanDerWaalsContact CZ-O 3.29Å; F166-I322 WeakPolarHBondContact CZ-O 3.44Å; L188-I322 HydrophobicContact CB-CD1 4.28Å; L188-I322 HydrophobicContact CB-CG2 4.16Å; L188-I322 HydrophobicContact CD2-CD1 4.17Å; T309-I322 PolarHBondContact O-N 3.23Å; A311-I322 HydrophobicContact CB-CD1 3.52Å; F319-I322 HydrophobicContact CB-CD1 4.13Å; F319-I322 HydrophobicContact CB-CG1 4.39Å; F319-I322 HydrophobicContact CD1-CD1 3.57Å; F319-I322 HydrophobicContact CD1-CG1 3.56Å; F319-I322 HydrophobicContact CE1-CD1 4.3Å; F319-I322 HydrophobicContact CE1-CG1 3.95Å; F319-I322 HydrophobicContact CG-CD1 4.05Å; F319-I322 HydrophobicContact CG-CG1 3.91Å; F319-I322 WeakPolarHBondContact O-CD1 3.42Å; F319-I322 WeakPolarHBondContact O-CG1 3.36Å; E320-I322 PolarHBondContact O-N 3.27Å; I322-C324 VanDerWaalsContact CG2-O 3.3Å; I322-C324 WeakPolarHBondContact CG2-O 3.34Å; I322-V325 HydrophobicContact CG2-CG2 4.05Å
323D98.5Very high97.4Very high55 Ų5541.8 Ų41.829%0.29425%0.245SC..  trans-79.3-36.2174.1-69.9-86.8000111.9G168 K169 K185 R186 G321G168-D323 WeakPolarHBondContact CA-O 3.37Å; K169-D323 PolarHBondContact N-O 2.98Å; K185-D323 WeakPolarHBondContact CA-OD2 3.31Å; K185-D323 HydrophobicContact CB-CB 4.12Å; K185-D323 HydrophobicContact CD-CB 3.84Å; K185-D323 WeakPolarHBondContact CD-OD1 3.42Å; K185-D323 WeakPolarHBondContact CD-OD2 3.15Å; K185-D323 HydrophobicContact CG-CB 4.47Å; K185-D323 IonicContact NZ-OD1 2.91Å; K185-D323 PolarHBondContact NZ-OD1 2.63Å; R186-D323 PolarHBondContact N-OD2 3.48Å; R186-D323 PolarHBondContact O-N 2.73Å; G321-D323 PolarHBondContact O-N 2.88Å
324C98.5Very high97Very high4 Ų443.5 Ų43.53%0.02726%0.259CS..EExtended strand (participates in β ladder)trans-146.5140.7-173.4-170.30000113.8K169 F171 F182 R186 V187 L188 I322K169-C324 CarbonylContact O-C 3.41Å; K169-C324 VanDerWaalsContact O-CA 3.24Å; K169-C324 WeakPolarHBondContact O-CA 3.48Å; K169-C324 PolarHBondContact O-SG 2.91Å; F171-C324 WeakPolarHBondContact CE1-SG 3.45Å; F182-C324 HydrophobicContact CD1-CB 4.38Å; F182-C324 HydrophobicContact CE1-CB 4.03Å; R186-C324 PolarHBondContact O-N 3.48Å; V187-C324 WeakPolarHBondContact CA-O 3.42Å; V187-C324 HydrophobicContact CG1-CB 4.39Å; V187-C324 HydrophobicContact CG2-CB 4.43Å; L188-C324 PolarHBondContact N-O 2.94Å; I322-C324 VanDerWaalsContact CG2-O 3.3Å; I322-C324 WeakPolarHBondContact CG2-O 3.34Å
325V98.6Very high96.7Very high0 Ų039 Ų390%024%0.237CC..EExtended strand (participates in β ladder)trans-114.6126170-175.60000109.6F166 K169 C170 F171 L188 V190 F306 I322 F327F166-V325 HydrophobicContact CD1-CG2 4.16Å; F166-V325 HydrophobicContact CE1-CB 4.43Å; F166-V325 HydrophobicContact CE1-CG2 3.59Å; F166-V325 HydrophobicContact CE2-CG2 4.49Å; F166-V325 HydrophobicContact CZ-CG2 3.8Å; K169-V325 PolarHBondContact O-N 3.41Å; C170-V325 WeakPolarHBondContact CA-O 3.19Å; F171-V325 PolarHBondContact N-O 3.36Å; F171-V325 VanDerWaalsContact N-O 3.15Å; L188-V325 HydrophobicContact CB-CG2 4.37Å; L188-V325 HydrophobicContact CD2-CG1 4.43Å; L188-V325 HydrophobicContact CD2-CG2 4.44Å; L188-V325 CarbonylContact O-C 3.58Å; L188-V325 VanDerWaalsContact O-CA 3.31Å; L188-V325 WeakPolarHBondContact O-CA 3.39Å; V190-V325 HydrophobicContact CG2-CG1 3.92Å; F306-V325 HydrophobicContact CE1-CG1 4.36Å; F306-V325 HydrophobicContact CE1-CG2 3.68Å; F306-V325 HydrophobicContact CZ-CG1 4.09Å; F306-V325 HydrophobicContact CZ-CG2 4.24Å; I322-V325 HydrophobicContact CG2-CG2 4.05Å; V325-F327 HydrophobicContact CB-CE2 4.32Å; V325-F327 HydrophobicContact CG1-CD2 4Å; V325-F327 HydrophobicContact CG1-CE2 3.47Å; V325-F327 VanDerWaalsContact CG1-CE2 3.47Å; V325-F327 HydrophobicContact CG1-CZ 3.9Å
326I98.6Very high96.5Very high0 Ų039.1 Ų39.10%024%0.243CC..EExtended strand (participates in β ladder)trans-113.4115177.2-52.8-178.6000108.9F171 Y176 F182 V187 L188 V189 V190 I199 L203 A328F171-I326 HydrophobicContact CE1-CG1 4.19Å; F171-I326 HydrophobicContact CE2-CD1 4.15Å; F171-I326 HydrophobicContact CE2-CG1 3.97Å; F171-I326 HydrophobicContact CE2-CG2 4.02Å; F171-I326 HydrophobicContact CZ-CD1 3.72Å; F171-I326 HydrophobicContact CZ-CG1 3.61Å; F171-I326 CarbonylContact O-C 3.49Å; F171-I326 WeakPolarHBondContact O-CA 3.4Å; Y176-I326 HydrophobicContact CD2-CD1 4.2Å; F182-I326 HydrophobicContact CE1-CD1 4.46Å; F182-I326 HydrophobicContact CZ-CD1 4.42Å; V187-I326 HydrophobicContact CG1-CD1 3.9Å; V187-I326 HydrophobicContact CG1-CG1 4.04Å; L188-I326 PolarHBondContact O-N 3.31Å; V189-I326 CarbonylContact C-O 3.52Å; V189-I326 WeakPolarHBondContact CA-O 3.5Å; V189-I326 HydrophobicContact CG2-CB 4.46Å; V190-I326 PolarHBondContact N-O 2.78Å; I199-I326 HydrophobicContact CD1-CG2 4.43Å; I199-I326 HydrophobicContact CG2-CD1 3.82Å; L203-I326 HydrophobicContact CD1-CD1 3.72Å; I326-A328 PolarHBondContact O-N 3.08Å
327F98.7Very high96.5Very high1 Ų137.4 Ų37.40%0.00422%0.221CC..EExtended strand (participates in β ladder)trans-84.4102.9176.4-74.7-88.8000110.3L155 F160 L163 C170 F171 H172 S173 V190 V325 T329L155-F327 HydrophobicContact CD1-CB 3.46Å; L155-F327 VanDerWaalsContact CD1-CB 3.46Å; L155-F327 HydrophobicContact CD1-CD1 4.08Å; L155-F327 HydrophobicContact CD1-CD2 3.87Å; L155-F327 HydrophobicContact CD1-CG 3.51Å; F160-F327 AromaticContact CD2-CE1 3.56Å; F160-F327 HydrophobicContact CD2-CE1 3.56Å; F160-F327 HydrophobicContact CD2-CZ 4.13Å; F160-F327 HydrophobicContact CE1-CE1 4.42Å; F160-F327 HydrophobicContact CE2-CD1 4.07Å; F160-F327 AromaticContact CE2-CE1 3.41Å; F160-F327 HydrophobicContact CE2-CE1 3.41Å; F160-F327 VanDerWaalsContact CE2-CE1 3.41Å; F160-F327 HydrophobicContact CE2-CZ 4.39Å; F160-F327 HydrophobicContact CG-CE1 4.15Å; F160-F327 HydrophobicContact CG-CZ 4.45Å; F160-F327 AromaticContact CZ-CE1 3.87Å; F160-F327 HydrophobicContact CZ-CE1 3.87Å; L163-F327 HydrophobicContact CD1-CE2 4.25Å; L163-F327 HydrophobicContact CD1-CZ 4.13Å; L163-F327 HydrophobicContact CD2-CE2 4.12Å; L163-F327 HydrophobicContact CD2-CZ 3.75Å; C170-F327 WeakPolarHBondContact SG-CE2 3.48Å; F171-F327 PolarHBondContact O-N 3.37Å; H172-F327 CarbonylContact C-O 3.56Å; H172-F327 WeakPolarHBondContact CA-O 3.43Å; H172-F327 PolarHBondContact CD2-O 3.41Å; H172-F327 PolarHBondContact NE2-O 2.85Å; S173-F327 PolarHBondContact N-O 3.49Å; V190-F327 HydrophobicContact CB-CD1 3.88Å; V190-F327 HydrophobicContact CB-CE1 4.05Å; V190-F327 HydrophobicContact CG1-CD1 4Å; V190-F327 HydrophobicContact CG1-CE1 4.02Å; V190-F327 HydrophobicContact CG2-CD1 4.33Å; V190-F327 HydrophobicContact CG2-CE1 4.06Å; V190-F327 HydrophobicContact CG2-CZ 4.42Å; V325-F327 HydrophobicContact CB-CE2 4.32Å; V325-F327 HydrophobicContact CG1-CD2 4Å; V325-F327 HydrophobicContact CG1-CE2 3.47Å; V325-F327 VanDerWaalsContact CG1-CE2 3.47Å; V325-F327 HydrophobicContact CG1-CZ 3.9Å; F327-T329 VanDerWaalsContact C-N 3.25Å; F327-T329 HydrophobicContact CD1-CG2 4.12Å; F327-T329 PolarHBondContact O-N 3.05Å
328A98.5Very high96.4Very high10 Ų1035.6 Ų35.68%0.08321%0.209CC..  trans-94.146.2171.100000111V189 V190 I326 G330V189-A328 HydrophobicContact CG1-CB 4.06Å; V190-A328 CarbonylContact O-C 3.49Å; V190-A328 WeakPolarHBondContact O-CA 3.44Å; V190-A328 PolarHBondContact O-N 2.74Å; I326-A328 PolarHBondContact O-N 3.08Å; A328-G330 VanDerWaalsContact C-N 3.28Å; A328-G330 PolarHBondContact O-N 3.38Å
329T97.8Very high96.1Very high33 Ų3335.9 Ų35.920%0.20221%0.211CC..  trans-89.115.1-170.342.70000114.6N154 V190 F327N154-T329 PolarHBondContact ND2-O 3.3Å; N154-T329 VanDerWaalsContact O-CB 3.31Å; N154-T329 WeakPolarHBondContact O-CB 3.31Å; N154-T329 PolarHBondContact O-OG1 3.42Å; V190-T329 HydrophobicContact CG1-CG2 4.22Å; F327-T329 VanDerWaalsContact C-N 3.25Å; F327-T329 HydrophobicContact CD1-CG2 4.12Å; F327-T329 PolarHBondContact O-N 3.05Å
330G96.1Very high95.8Very high29 Ų2940.8 Ų40.830%0.29923%0.234SC..  trans80.8-161173.900000113.1N154 H172 A328N154-G330 PolarHBondContact N-O 2.89Å; H172-G330 PolarHBondContact CE1-O 3.38Å; H172-G330 VanDerWaalsContact CE1-O 3.29Å; H172-G330 PolarHBondContact NE2-O 2.98Å; A328-G330 VanDerWaalsContact C-N 3.28Å; A328-G330 PolarHBondContact O-N 3.38Å
331Y96.4Very high95.5Very high54 Ų5438.1 Ų38.121%0.21223%0.229CC..EExtended strand (participates in β ladder)trans-127.7148.3-173.9-64.8-89.8000110.5H150 Y152 H172 R174H150-Y331 VanDerWaalsContact C-CD1 3.49Å; H150-Y331 HydrophobicContact CB-CD2 4.05Å; H150-Y331 HydrophobicContact CB-CE2 4.36Å; H150-Y331 HydrophobicContact CB-CG 4.18Å; H150-Y331 AromaticContact ND1-CD2 3.8Å; Y152-Y331 CarbonylContact O-C 3.59Å; Y152-Y331 WeakPolarHBondContact O-CA 3.47Å; Y152-Y331 WeakPolarHBondContact O-CB 3.24Å; H172-Y331 AromaticContact CE1-CE1 3.92Å; H172-Y331 AromaticContact CE1-CZ 3.95Å; R174-Y331 HydrophobicContact CB-CE1 4.24Å
332S91.9Very high95.2Very high57 Ų5737 Ų3740%0.39921%0.214SC..EExtended strand (participates in β ladder)trans-93.5174.9158.3-163.50000109.2Y152Y152-S332 PolarHBondContact O-N 2.81Å
333F89.2Confident94.9Very high66 Ų6636.8 Ų36.829%0.28921%0.213SC..  trans-126.9152.417649-98.7000109.2H149 Y335 I350 F371H149-F333 HydrophobicContact CB-CB 4.03Å; F333-Y335 HydrophobicContact CD2-CE2 4.39Å; F333-I350 HydrophobicContact CD2-CD1 3.46Å; F333-I350 VanDerWaalsContact CD2-CD1 3.46Å; F333-I350 HydrophobicContact CE2-CD1 3Å; F333-I350 HydrophobicContact CE2-CG1 3.64Å; F333-I350 HydrophobicContact CG-CD1 4.43Å; F333-I350 HydrophobicContact CZ-CD1 3.61Å; F333-I350 HydrophobicContact CZ-CG1 4.03Å; F333-F371 HydrophobicContact CB-CE2 4.13Å; F333-F371 AromaticContact CD1-CE2 3.53Å; F333-F371 HydrophobicContact CD1-CE2 3.53Å; F333-F371 AromaticContact CD1-CZ 3.75Å; F333-F371 HydrophobicContact CD1-CZ 3.75Å; F333-F371 HydrophobicContact CD2-CE2 4.1Å; F333-F371 HydrophobicContact CD2-CZ 4.25Å; F333-F371 AromaticContact CE1-CE2 3.93Å; F333-F371 HydrophobicContact CE1-CE2 3.93Å; F333-F371 AromaticContact CE1-CZ 3.63Å; F333-F371 HydrophobicContact CE1-CZ 3.63Å; F333-F371 HydrophobicContact CE2-CZ 4.21Å; F333-F371 AromaticContact CG-CE2 3.61Å; F333-F371 HydrophobicContact CG-CE2 3.61Å; F333-F371 HydrophobicContact CG-CZ 4.06Å; F333-F371 HydrophobicContact CZ-CE2 4.41Å; F333-F371 AromaticContact CZ-CZ 3.87Å; F333-F371 HydrophobicContact CZ-CZ 3.87Å
334A89.5Confident94.4Very high35 Ų3536.8 Ų36.829%0.28921%0.21SC..  trans-151.9154.317300000109.6Y152Y152-A334 HydrophobicContact CD2-CB 3.73Å; Y152-A334 HydrophobicContact CE2-CB 3.59Å; Y152-A334 HydrophobicContact CG-CB 4.41Å
335Y93.3Very high93.5Very high24 Ų2438.3 Ų38.39%0.09422%0.221CC..  trans-12767.8176.1-54.1-74.2000108V145 F333 F337 L338 I343 I350 V368 F371V145-Y335 HydrophobicContact CG1-CD1 3.85Å; V145-Y335 HydrophobicContact CG1-CE1 3.93Å; F333-Y335 HydrophobicContact CD2-CE2 4.39Å; Y335-F337 HydrophobicContact CD1-CZ 4.07Å; Y335-F337 PolarHBondContact O-N 2.59Å; Y335-L338 PolarHBondContact O-N 2.79Å; Y335-L338 VanDerWaalsContact O-O 3.08Å; Y335-I343 HydrophobicContact CD1-CD1 4.28Å; Y335-I343 HydrophobicContact CD2-CD1 3.38Å; Y335-I343 HydrophobicContact CD2-CG2 4.41Å; Y335-I343 HydrophobicContact CE1-CD1 4.46Å; Y335-I343 HydrophobicContact CE2-CD1 3.61Å; Y335-I343 HydrophobicContact CE2-CG2 4.09Å; Y335-I343 HydrophobicContact CG-CD1 3.74Å; Y335-I350 HydrophobicContact CE2-CD1 3.96Å; Y335-V368 HydrophobicContact CE1-CG1 4.42Å; Y335-F371 WeakPolarHBondContact OH-CD2 3.34Å
336P94.3Very high92.8Very high86 Ų8641.5 Ų41.556%0.55823%0.233SC*.THydrogen-bonded Turntrans-62.7-16.8-170.226.1-36000113.9
337F96.8Very high91.8Very high17 Ų1747.7 Ų47.78%0.07527%0.266CS..THydrogen-bonded Turntrans-85.5-5.7174.351.9-100.4000113.4I8 V110 S112 V113 V145 Y335I8-F337 HydrophobicContact CD1-CD2 3.94Å; I8-F337 HydrophobicContact CD1-CE2 3.65Å; I8-F337 HydrophobicContact CD1-CZ 4.17Å; I8-F337 HydrophobicContact CG2-CE1 4.2Å; I8-F337 HydrophobicContact CG2-CZ 4.19Å; V110-F337 HydrophobicContact CG1-CB 4.25Å; V110-F337 HydrophobicContact CG1-CG 4.44Å; S112-F337 CarbonylContact C-O 3.24Å; S112-F337 VanDerWaalsContact CA-O 3.28Å; S112-F337 WeakPolarHBondContact CA-O 3.49Å; V113-F337 HydrophobicContact CB-CD2 4.4Å; V113-F337 HydrophobicContact CG2-CD2 3.85Å; V113-F337 PolarHBondContact N-O 2.91Å; V145-F337 HydrophobicContact CG1-CE2 3.93Å; V145-F337 HydrophobicContact CG1-CZ 3.64Å; V145-F337 HydrophobicContact CG2-CE2 4.26Å; Y335-F337 HydrophobicContact CD1-CZ 4.07Å; Y335-F337 PolarHBondContact O-N 2.59Å
338L95.9Very high90.8Very high12 Ų1253 Ų536%0.06330%0.295CS..BIsolated β-bridgetrans-122.1141.5-175.4-165.971.1000109.9V113 W125 Y335 E340 I342 I343 I366V113-L338 HydrophobicContact CB-CD1 4.01Å; V113-L338 HydrophobicContact CG1-CD1 3.97Å; W125-L338 HydrophobicContact CZ3-CD1 4.24Å; Y335-L338 PolarHBondContact O-N 2.79Å; Y335-L338 VanDerWaalsContact O-O 3.08Å; L338-E340 PolarHBondContact O-N 3.1Å; L338-I342 HydrophobicContact CD1-CD1 3.63Å; L338-I342 HydrophobicContact CD2-CB 4.14Å; L338-I342 HydrophobicContact CD2-CG2 4Å; L338-I342 HydrophobicContact CG-CB 4.28Å; L338-I342 HydrophobicContact CG-CD1 3.92Å; L338-I343 HydrophobicContact CD2-CD1 3.38Å; L338-I343 HydrophobicContact CD2-CG1 3.64Å; L338-I366 HydrophobicContact CD1-CD1 3.86Å; L338-I366 HydrophobicContact CD2-CD1 4.07Å
339D93.6Very high90.2Very high94 Ų9455.8 Ų55.850%0.50331%0.306SS..  trans-56.9124.8169.4-173.5-35.1000109.5S341 I342D339-S341 PolarHBondContact O-N 2.77Å; D339-S341 VanDerWaalsContact O-N 3.14Å; D339-S341 VanDerWaalsContact OD1-CB 3.31Å; D339-S341 WeakPolarHBondContact OD1-CB 3.35Å; D339-S341 PolarHBondContact OD1-N 3.43Å; D339-S341 PolarHBondContact OD1-OG 3.33Å; D339-S341 PolarHBondContact OD2-OG 2.79Å; D339-I342 HydrophobicContact CB-CD1 4.1Å; D339-I342 HydrophobicContact CB-CG1 4.34Å; D339-I342 WeakPolarHBondContact O-CB 3.31Å; D339-I342 PolarHBondContact O-N 2.78Å; D339-I342 VanDerWaalsContact O-N 3.09Å
340E90.7Very high89.8Confident107 Ų10756.1 Ų56.150%0.531%0.306SS..Hα-helixtrans-57.6-31.2-177-65.5-153.5150.700112L338 I342 I343 K344L338-E340 PolarHBondContact O-N 3.1Å; E340-I342 PolarHBondContact O-N 3.26Å; E340-I342 VanDerWaalsContact O-N 3.15Å; E340-I343 PolarHBondContact O-N 3.17Å; E340-K344 HydrophobicContact CB-CD 4.39Å; E340-K344 WeakPolarHBondContact O-CA 3.5Å; E340-K344 VanDerWaalsContact O-CB 3.31Å; E340-K344 WeakPolarHBondContact O-CB 3.46Å; E340-K344 PolarHBondContact O-N 3.1Å; E340-K344 IonicContact OE1-NZ 3.74Å; E340-K344 PolarHBondContact OE1-NZ 3.45Å; E340-K344 IonicContact OE2-NZ 3.52Å; E340-K344 PolarHBondContact OE2-NZ 2.97Å
341S91.8Very high89.7Confident69 Ų6954.8 Ų54.848%0.48329%0.292SS..Hα-helixtrans-61.6-22.618065.30000113.9D339 S345D339-S341 PolarHBondContact O-N 2.77Å; D339-S341 VanDerWaalsContact O-N 3.14Å; D339-S341 VanDerWaalsContact OD1-CB 3.31Å; D339-S341 WeakPolarHBondContact OD1-CB 3.35Å; D339-S341 PolarHBondContact OD1-N 3.43Å; D339-S341 PolarHBondContact OD1-OG 3.33Å; D339-S341 PolarHBondContact OD2-OG 2.79Å; S341-S345 WeakPolarHBondContact O-CA 3.37Å; S341-S345 VanDerWaalsContact O-CB 3.27Å; S341-S345 WeakPolarHBondContact O-CB 3.33Å
342I92.8Very high89.7Confident16 Ų1652.9 Ų52.98%0.08229%0.285CS..Hα-helixtrans-69.2-41.9178.3-66.1170.1000110.8W125 L338 D339 E340 P358 L361W125-I342 HydrophobicContact CH2-CD1 3.96Å; W125-I342 HydrophobicContact CZ3-CD1 3.85Å; L338-I342 HydrophobicContact CD1-CD1 3.63Å; L338-I342 HydrophobicContact CD2-CB 4.14Å; L338-I342 HydrophobicContact CD2-CG2 4Å; L338-I342 HydrophobicContact CG-CB 4.28Å; L338-I342 HydrophobicContact CG-CD1 3.92Å; D339-I342 HydrophobicContact CB-CD1 4.1Å; D339-I342 HydrophobicContact CB-CG1 4.34Å; D339-I342 WeakPolarHBondContact O-CB 3.31Å; D339-I342 PolarHBondContact O-N 2.78Å; D339-I342 VanDerWaalsContact O-N 3.09Å; E340-I342 PolarHBondContact O-N 3.26Å; E340-I342 VanDerWaalsContact O-N 3.15Å; I342-P358 HydrophobicContact CG2-CB 4.37Å; I342-P358 HydrophobicContact CG2-CG 4.14Å; I342-P358 WeakPolarHBondContact O-CB 3.39Å; I342-L361 HydrophobicContact CG2-CD1 4.26Å; I342-L361 HydrophobicContact CG2-CD2 4.44Å
343I90.8Very high90Very high4 Ų450.4 Ų50.42%0.02127%0.268CS..Hα-helixtrans-100-36.6-176.5-63.6179.2000111.1Y335 L338 E340 S345 I350 I351 L352 V368Y335-I343 HydrophobicContact CD1-CD1 4.28Å; Y335-I343 HydrophobicContact CD2-CD1 3.38Å; Y335-I343 HydrophobicContact CD2-CG2 4.41Å; Y335-I343 HydrophobicContact CE1-CD1 4.46Å; Y335-I343 HydrophobicContact CE2-CD1 3.61Å; Y335-I343 HydrophobicContact CE2-CG2 4.09Å; Y335-I343 HydrophobicContact CG-CD1 3.74Å; L338-I343 HydrophobicContact CD2-CD1 3.38Å; L338-I343 HydrophobicContact CD2-CG1 3.64Å; E340-I343 PolarHBondContact O-N 3.17Å; I343-S345 PolarHBondContact O-N 3.05Å; I343-I350 HydrophobicContact CG2-CB 4.17Å; I343-I350 HydrophobicContact CG2-CD1 3.65Å; I343-I350 HydrophobicContact CG2-CG1 3.78Å; I343-I350 HydrophobicContact CG2-CG2 3.66Å; I343-I350 WeakPolarHBondContact O-CA 3.32Å; I343-I351 PolarHBondContact O-N 3.22Å; I343-L352 HydrophobicContact CG2-CD1 4.25Å; I343-L352 HydrophobicContact CG2-CD2 4.35Å; I343-L352 HydrophobicContact CG2-CG 4.32Å; I343-V368 HydrophobicContact CD1-CG2 3.99Å
344K89.8Confident90.4Very high54 Ų5448.1 Ų48.124%0.23526%0.258CS..SBendtrans-97.551.9178.3-59.7-177.7-169.3165.20112.6E340 R346 N348 E349 I350E340-K344 HydrophobicContact CB-CD 4.39Å; E340-K344 WeakPolarHBondContact O-CA 3.5Å; E340-K344 VanDerWaalsContact O-CB 3.31Å; E340-K344 WeakPolarHBondContact O-CB 3.46Å; E340-K344 PolarHBondContact O-N 3.1Å; E340-K344 IonicContact OE1-NZ 3.74Å; E340-K344 PolarHBondContact OE1-NZ 3.45Å; E340-K344 IonicContact OE2-NZ 3.52Å; E340-K344 PolarHBondContact OE2-NZ 2.97Å; K344-R346 VanDerWaalsContact C-N 3.32Å; K344-R346 PolarHBondContact O-N 3.3Å; K344-N348 VanDerWaalsContact CD-OD1 3.27Å; K344-N348 WeakPolarHBondContact CD-OD1 3.44Å; K344-E349 CarbonylContact C-O 3.53Å; K344-E349 WeakPolarHBondContact CA-O 3.42Å; K344-I350 HydrophobicContact CG-CG1 4.18Å
345S77.8Confident90.8Very high36 Ų3647.2 Ų47.225%0.25225%0.251SS..THydrogen-bonded Turntrans-77.9-10-166.364.20000115.4S341 I343S341-S345 WeakPolarHBondContact O-CA 3.37Å; S341-S345 VanDerWaalsContact O-CB 3.27Å; S341-S345 WeakPolarHBondContact O-CB 3.33Å; I343-S345 PolarHBondContact O-N 3.05Å
346R84.3Confident91Very high67 Ų6746 Ų4625%0.25325%0.247SC..BIsolated β-bridgetrans-138.6130.7176-168.7179.166.71790110.2K344 N348 E349 I351 N410 M413K344-R346 VanDerWaalsContact C-N 3.32Å; K344-R346 PolarHBondContact O-N 3.3Å; R346-N348 PolarHBondContact O-N 3.37Å; R346-E349 PolarHBondContact O-N 3.38Å; R346-I351 HydrophobicContact CB-CD1 4.28Å; R346-I351 HydrophobicContact CB-CG1 3.73Å; R346-N410 PolarHBondContact NH1-OD1 2.98Å; R346-N410 PolarHBondContact NH2-OD1 3.28Å; R346-M413 PolarHBondContact NH2-SD 3.21Å
347N78.2Confident91.2Very high131 Ų13142 Ų4270%0.70122%0.221SC*.THydrogen-bonded Turntrans54.423.8176-57.2-19.7000115.2E349N347-E349 HydrophobicContact CB-CG 4.33Å; N347-E349 PolarHBondContact O-N 3.44Å
348N78.2Confident91.2Very high112 Ų11241.7 Ų41.760%0.59922%0.22SC*.THydrogen-bonded Turntrans58.223.4-172.3-156.129.5000113.8K344 R346K344-N348 VanDerWaalsContact CD-OD1 3.27Å; K344-N348 WeakPolarHBondContact CD-OD1 3.44Å; R346-N348 PolarHBondContact O-N 3.37Å
349E84.8Confident91.2Very high68 Ų6841.3 Ų41.332%0.31822%0.218SC..BIsolated β-bridgetrans-105.3149.9176.4-64-176.1160.200110.4K344 R346 N347 I351 M413K344-E349 CarbonylContact C-O 3.53Å; K344-E349 WeakPolarHBondContact CA-O 3.42Å; R346-E349 PolarHBondContact O-N 3.38Å; N347-E349 HydrophobicContact CB-CG 4.33Å; N347-E349 PolarHBondContact O-N 3.44Å; E349-I351 HydrophobicContact CB-CD1 4.46Å; E349-I351 WeakPolarHBondContact O-CG1 3.27Å; E349-I351 PolarHBondContact O-N 2.85Å; E349-M413 WeakPolarHBondContact OE2-CE 3.11Å
350I89Confident91.2Very high40 Ų4041.1 Ų41.121%0.20522%0.217CC..  trans-67.5118.6175.8-66.4-159000110.9F333 Y335 I343 K344 L352 F371F333-I350 HydrophobicContact CD2-CD1 3.46Å; F333-I350 VanDerWaalsContact CD2-CD1 3.46Å; F333-I350 HydrophobicContact CE2-CD1 3Å; F333-I350 HydrophobicContact CE2-CG1 3.64Å; F333-I350 HydrophobicContact CG-CD1 4.43Å; F333-I350 HydrophobicContact CZ-CD1 3.61Å; F333-I350 HydrophobicContact CZ-CG1 4.03Å; Y335-I350 HydrophobicContact CE2-CD1 3.96Å; I343-I350 HydrophobicContact CG2-CB 4.17Å; I343-I350 HydrophobicContact CG2-CD1 3.65Å; I343-I350 HydrophobicContact CG2-CG1 3.78Å; I343-I350 HydrophobicContact CG2-CG2 3.66Å; I343-I350 WeakPolarHBondContact O-CA 3.32Å; K344-I350 HydrophobicContact CG-CG1 4.18Å; I350-L352 HydrophobicContact CG2-CD1 3.71Å; I350-L352 HydrophobicContact CG2-CG 3.75Å; I350-F371 HydrophobicContact CB-CE1 4.23Å; I350-F371 HydrophobicContact CD1-CE1 3.84Å; I350-F371 HydrophobicContact CD1-CE2 4.16Å; I350-F371 HydrophobicContact CD1-CZ 3.54Å; I350-F371 HydrophobicContact CG2-CD1 4.2Å; I350-F371 HydrophobicContact CG2-CE1 3.66Å; I350-F371 HydrophobicContact CG2-CZ 4.39Å
351I94.5Very high91.4Very high1 Ų137.1 Ų37.11%0.00520%0.199CC..  trans-118.198.5178.3-56.6-55.3000109I343 R346 E349 P359 M406 I409 M413I343-I351 PolarHBondContact O-N 3.22Å; R346-I351 HydrophobicContact CB-CD1 4.28Å; R346-I351 HydrophobicContact CB-CG1 3.73Å; E349-I351 HydrophobicContact CB-CD1 4.46Å; E349-I351 WeakPolarHBondContact O-CG1 3.27Å; E349-I351 PolarHBondContact O-N 2.85Å; I351-P359 HydrophobicContact CG2-CG 3.94Å; I351-P359 WeakPolarHBondContact O-CD 3.47Å; I351-M406 HydrophobicContact CG2-CE 4.31Å; I351-M406 HydrophobicContact CG2-SD 3.91Å; I351-I409 HydrophobicContact CG2-CD1 3.83Å; I351-I409 HydrophobicContact CG2-CG2 4.35Å; I351-M413 HydrophobicContact CD1-SD 4.46Å
352L97.1Very high91.4Very high14 Ų1439 Ų397%0.07320%0.2CC..  trans-130.3124.9178.4-64.4173000109.9I343 I350 K354 G355 F357 P358 V368 F371I343-L352 HydrophobicContact CG2-CD1 4.25Å; I343-L352 HydrophobicContact CG2-CD2 4.35Å; I343-L352 HydrophobicContact CG2-CG 4.32Å; I350-L352 HydrophobicContact CG2-CD1 3.71Å; I350-L352 HydrophobicContact CG2-CG 3.75Å; L352-K354 PolarHBondContact O-N 3.37Å; L352-G355 PolarHBondContact O-N 3.3Å; L352-F357 CarbonylContact C-O 3.55Å; L352-F357 WeakPolarHBondContact CA-O 3.43Å; L352-P358 HydrophobicContact CD2-CB 3.97Å; L352-P358 HydrophobicContact CD2-CG 4.45Å; L352-V368 HydrophobicContact CD1-CB 4.01Å; L352-V368 HydrophobicContact CD1-CG1 4.39Å; L352-V368 HydrophobicContact CD1-CG2 3.93Å; L352-V368 HydrophobicContact CD2-CG2 4.25Å; L352-F371 HydrophobicContact CD1-CD1 4.07Å
353F98Very high91.5Very high5 Ų542.2 Ų42.22%0.02221%0.213CC..BIsolated β-bridgetrans-61.2119.6170.9179.9-119.8000109.1G355 V356 F357 W388 L399 P400 M405 D408 I409 F440F353-G355 PolarHBondContact O-N 3.17Å; F353-G355 VanDerWaalsContact O-N 3.09Å; F353-V356 PolarHBondContact O-N 2.97Å; F353-F357 HydrophobicContact CB-CB 4.47Å; F353-F357 WeakPolarHBondContact CB-O 3.26Å; F353-F357 PolarHBondContact N-O 3.35Å; F353-F357 PolarHBondContact O-N 3.5Å; F353-F357 VanDerWaalsContact O-N 3.14Å; F353-W388 AromaticContact CD1-CH2 3.73Å; F353-W388 HydrophobicContact CD1-CH2 3.73Å; F353-W388 HydrophobicContact CD1-CZ2 4.26Å; F353-W388 AromaticContact CE1-CH2 3.57Å; F353-W388 HydrophobicContact CE1-CH2 3.57Å; F353-W388 AromaticContact CE1-CZ2 3.81Å; F353-W388 HydrophobicContact CE1-CZ2 3.81Å; F353-L399 HydrophobicContact CD1-CD2 4.38Å; F353-L399 HydrophobicContact CE1-CD2 4.41Å; F353-P400 HydrophobicContact CE1-CG 4.04Å; F353-P400 HydrophobicContact CE2-CG 4.43Å; F353-P400 HydrophobicContact CZ-CG 3.77Å; F353-M405 HydrophobicContact CB-CB 4.13Å; F353-M405 HydrophobicContact CB-CG 4.09Å; F353-M405 HydrophobicContact CB-SD 3.8Å; F353-M405 HydrophobicContact CD1-CG 3.84Å; F353-M405 HydrophobicContact CD1-SD 3.72Å; F353-M405 HydrophobicContact CD2-CB 3.77Å; F353-M405 HydrophobicContact CD2-CG 3.72Å; F353-M405 HydrophobicContact CD2-SD 4.47Å; F353-M405 HydrophobicContact CE1-CG 4.17Å; F353-M405 HydrophobicContact CE1-SD 4.42Å; F353-M405 HydrophobicContact CE2-CB 4.35Å; F353-M405 HydrophobicContact CE2-CG 4.06Å; F353-M405 HydrophobicContact CG-CB 3.95Å; F353-M405 HydrophobicContact CG-CG 3.61Å; F353-M405 HydrophobicContact CG-SD 3.75Å; F353-M405 HydrophobicContact CZ-CG 4.28Å; F353-D408 HydrophobicContact CD2-CB 4.33Å; F353-D408 HydrophobicContact CE2-CB 3.89Å; F353-I409 HydrophobicContact CB-CD1 4.31Å; F353-F440 HydrophobicContact CZ-CE2 4.43Å; F353-F440 HydrophobicContact CZ-CZ 4.27Å
354K97.8Very high91.7Very high19 Ų1944.3 Ų44.38%0.08323%0.228CC..THydrogen-bonded Turntrans53.323.7-172.7-51.8-57.5-177.1-174.60114.6L352 V356 W388 D408 Y433 E436 L437 F440L352-K354 PolarHBondContact O-N 3.37Å; K354-V356 PolarHBondContact O-N 3.45Å; K354-W388 HydrophobicContact CB-CH2 4.03Å; K354-W388 HydrophobicContact CB-CZ3 3.77Å; K354-W388 HydrophobicContact CG-CH2 3.77Å; K354-W388 HydrophobicContact CG-CZ3 3.97Å; K354-D408 VanDerWaalsContact CE-OD1 3.24Å; K354-D408 WeakPolarHBondContact CE-OD1 3.49Å; K354-D408 IonicContact NZ-OD1 3.6Å; K354-D408 PolarHBondContact NZ-OD1 2.88Å; K354-D408 IonicContact NZ-OD2 3.74Å; K354-D408 PolarHBondContact NZ-OD2 2.95Å; K354-Y433 HydrophobicContact CB-CE2 4.09Å; K354-Y433 VanDerWaalsContact O-CE2 3.26Å; K354-Y433 WeakPolarHBondContact O-CE2 3.3Å; K354-Y433 PolarHBondContact O-OH 3.49Å; K354-E436 IonicContact NZ-OE2 2.68Å; K354-E436 PolarHBondContact NZ-OE2 3.19Å; K354-L437 HydrophobicContact CB-CD1 4.15Å; K354-L437 HydrophobicContact CG-CD1 4.32Å; K354-F440 HydrophobicContact CG-CE2 4.23Å
355G97Very high92.1Very high15 Ų1542.6 Ų42.616%0.15522%0.222CC..THydrogen-bonded Turntrans70.113.2-174.900000114.4L352 F353L352-G355 PolarHBondContact O-N 3.3Å; F353-G355 PolarHBondContact O-N 3.17Å; F353-G355 VanDerWaalsContact O-N 3.09Å
356V98.4Very high93.1Very high0 Ų041 Ų410%021%0.211CC..THydrogen-bonded Turntrans-119.3-57.6-175-178.30000112.1F353 K354 A367 V368 I369 Q385 W388 A389F353-V356 PolarHBondContact O-N 2.97Å; K354-V356 PolarHBondContact O-N 3.45Å; V356-A367 HydrophobicContact CG1-CB 3.79Å; V356-V368 WeakPolarHBondContact CA-O 3.45Å; V356-V368 PolarHBondContact O-N 3.3Å; V356-I369 HydrophobicContact CG1-CD1 4.29Å; V356-Q385 HydrophobicContact CG2-CB 4.34Å; V356-Q385 HydrophobicContact CG2-CG 3.88Å; V356-W388 HydrophobicContact CB-CZ3 4.2Å; V356-W388 HydrophobicContact CG2-CE3 4.48Å; V356-W388 HydrophobicContact CG2-CZ3 4.19Å; V356-A389 HydrophobicContact CG1-CB 4.44Å
357F98.3Very high93.8Very high2 Ų237.8 Ų37.81%0.00920%0.199CC..BIsolated β-bridgetrans-106.7128.5-169.5-69.4-77000112.4L352 F353 P359 I366 A367 W388 A389 V392 L399L352-F357 CarbonylContact C-O 3.55Å; L352-F357 WeakPolarHBondContact CA-O 3.43Å; F353-F357 HydrophobicContact CB-CB 4.47Å; F353-F357 WeakPolarHBondContact CB-O 3.26Å; F353-F357 PolarHBondContact N-O 3.35Å; F353-F357 PolarHBondContact O-N 3.5Å; F353-F357 VanDerWaalsContact O-N 3.14Å; F357-P359 WeakPolarHBondContact O-CD 3.23Å; F357-I366 VanDerWaalsContact CD1-O 3.27Å; F357-I366 WeakPolarHBondContact CD1-O 3.28Å; F357-A367 HydrophobicContact CD1-CB 4.35Å; F357-A367 HydrophobicContact CE1-CB 3.9Å; F357-A367 HydrophobicContact CZ-CB 4.29Å; F357-W388 AromaticContact CD2-CH2 3.86Å; F357-W388 HydrophobicContact CD2-CH2 3.86Å; F357-W388 HydrophobicContact CD2-CZ2 4.22Å; F357-W388 HydrophobicContact CD2-CZ3 4.05Å; F357-W388 HydrophobicContact CE2-CD2 4.19Å; F357-W388 HydrophobicContact CE2-CE3 4.12Å; F357-W388 HydrophobicContact CE2-CH2 4.03Å; F357-W388 HydrophobicContact CE2-CZ2 4.08Å; F357-W388 HydrophobicContact CE2-CZ3 4.04Å; F357-A389 HydrophobicContact CZ-CB 4.11Å; F357-V392 HydrophobicContact CE1-CB 4.31Å; F357-V392 HydrophobicContact CE1-CG1 3.88Å; F357-V392 HydrophobicContact CE2-CB 4.36Å; F357-V392 HydrophobicContact CE2-CG1 4.43Å; F357-V392 HydrophobicContact CE2-CG2 4.1Å; F357-V392 HydrophobicContact CZ-CB 3.66Å; F357-V392 HydrophobicContact CZ-CG1 3.68Å; F357-V392 HydrophobicContact CZ-CG2 3.91Å; F357-L399 HydrophobicContact CB-CD1 3.79Å; F357-L399 HydrophobicContact CD1-CD1 4.01Å; F357-L399 HydrophobicContact CD2-CD1 4.03Å; F357-L399 HydrophobicContact CD2-CD2 3.71Å; F357-L399 HydrophobicContact CE2-CD2 3.84Å; F357-L399 HydrophobicContact CG-CD1 3.68Å; F357-L399 HydrophobicContact CG-CD2 4.24Å; F357-L399 HydrophobicContact CZ-CD2 4.46Å
358P97.2Very high94.7Very high9 Ų931.7 Ų31.76%0.05817%0.166CC..  trans-69.5117.8168.928.1-33.2000110.2I342 L352 L360 L361 I366I342-P358 HydrophobicContact CG2-CB 4.37Å; I342-P358 HydrophobicContact CG2-CG 4.14Å; I342-P358 WeakPolarHBondContact O-CB 3.39Å; L352-P358 HydrophobicContact CD2-CB 3.97Å; L352-P358 HydrophobicContact CD2-CG 4.45Å; P358-L360 VanDerWaalsContact C-N 3.32Å; P358-L360 PolarHBondContact O-N 2.98Å; P358-L361 HydrophobicContact CB-CD1 4.36Å; P358-L361 HydrophobicContact CB-CG 4.27Å; P358-L361 HydrophobicContact CG-CD1 3.43Å; P358-L361 VanDerWaalsContact CG-CD1 3.43Å; P358-L361 HydrophobicContact CG-CG 3.84Å; P358-I366 HydrophobicContact CG-CG2 3.54Å
359P96.1Very high95.7Very high4 Ų426.4 Ų26.43%0.02614%0.138CC..THydrogen-bonded Turntrans-74.9-19.3-16730.1-37.2000114.3I351 F357 M402 M405 M406 I409I351-P359 HydrophobicContact CG2-CG 3.94Å; I351-P359 WeakPolarHBondContact O-CD 3.47Å; F357-P359 WeakPolarHBondContact O-CD 3.23Å; P359-M402 WeakPolarHBondContact O-CG 3.18Å; P359-M405 HydrophobicContact CB-CB 3.8Å; P359-M405 HydrophobicContact CB-CE 3.76Å; P359-M405 HydrophobicContact CB-SD 4.01Å; P359-M406 HydrophobicContact CB-SD 4.29Å; P359-M406 HydrophobicContact CG-SD 3.59Å; P359-M406 VanDerWaalsContact CG-SD 3.59Å; P359-I409 HydrophobicContact CB-CD1 4.41Å; P359-I409 HydrophobicContact CG-CD1 3.79Å
360L93.8Very high96.3Very high90 Ų9023.7 Ų23.747%0.47113%0.128SC..THydrogen-bonded Turntrans-89.81.3-176.1-66.5179.4000113.7P358 M402P358-L360 VanDerWaalsContact C-N 3.32Å; P358-L360 PolarHBondContact O-N 2.98Å; L360-M402 HydrophobicContact CD2-CG 3.84Å; L360-M402 HydrophobicContact CD2-SD 3.75Å
361L93.6Very high96.7Very high24 Ų2422.7 Ų22.713%0.12612%0.122CC..  trans-74.9140.9174.9-73.7-173.5000111.9F119 W125 I342 P358 K363 I366F119-L361 HydrophobicContact CE1-CD2 4.42Å; F119-L361 HydrophobicContact CZ-CD1 4.43Å; F119-L361 HydrophobicContact CZ-CD2 4.45Å; W125-L361 HydrophobicContact CH2-CD1 4.14Å; W125-L361 HydrophobicContact CZ2-CD1 3.96Å; I342-L361 HydrophobicContact CG2-CD1 4.26Å; I342-L361 HydrophobicContact CG2-CD2 4.44Å; P358-L361 HydrophobicContact CB-CD1 4.36Å; P358-L361 HydrophobicContact CB-CG 4.27Å; P358-L361 HydrophobicContact CG-CD1 3.43Å; P358-L361 VanDerWaalsContact CG-CD1 3.43Å; P358-L361 HydrophobicContact CG-CG 3.84Å; L361-K363 PolarHBondContact O-N 3.46Å; L361-I366 HydrophobicContact CD1-CG2 3.23Å
362E92.5Very high96.8Very high109 Ų10923.7 Ų23.751%0.50913%0.128SC..SBendtrans-63.3-29.1178.1-54.291.5142.500112K115 F119K115-E362 IonicContact NZ-OE1 3.51Å; K115-E362 PolarHBondContact NZ-OE1 2.97Å; K115-E362 IonicContact NZ-OE2 2.98Å; K115-E362 PolarHBondContact NZ-OE2 2.98Å; F119-E362 HydrophobicContact CD1-CB 4.43Å; F119-E362 HydrophobicContact CE1-CB 4.18Å; F119-E362 VanDerWaalsContact CE1-OE2 3.27Å; F119-E362 WeakPolarHBondContact CE1-OE2 3.22Å
363K94.8Very high96.7Very high82 Ų8225.1 Ų25.136%0.35714%0.135SC..SBendtrans-135.1134.2177.8-58.1-67.2179.7-177.50110.2F119 A120 L361 T365F119-K363 HydrophobicContact CE1-CB 4.23Å; F119-K363 HydrophobicContact CZ-CB 4.07Å; A120-K363 WeakPolarHBondContact O-CE 3.32Å; L361-K363 PolarHBondContact O-N 3.46Å; K363-T365 HydrophobicContact CB-CG2 4.19Å; K363-T365 PolarHBondContact O-N 3.3Å
364S95.3Very high96.7Very high49 Ų4925.8 Ų25.834%0.34314%0.14SC..  trans-80.155.7-178.3-48.30000112.9L399S364-L399 WeakPolarHBondContact OG-CD1 3.4Å
365T97.9Very high96.6Very high17 Ų1728.2 Ų28.210%0.10415%0.154CC..  trans-112.312.7-172.5560000113.8G123 W125 D141 A142 V143 K363G123-T365 VanDerWaalsContact O-CB 3.3Å; G123-T365 WeakPolarHBondContact O-CB 2.95Å; G123-T365 PolarHBondContact O-OG1 2.91Å; W125-T365 PolarHBondContact NE1-O 3.39Å; W125-T365 PolarHBondContact NE1-OG1 3.46Å; D141-T365 WeakPolarHBondContact O-CB 3.5Å; D141-T365 WeakPolarHBondContact O-CG2 3.38Å; A142-T365 CarbonylContact C-O 3.54Å; A142-T365 WeakPolarHBondContact CA-O 3.27Å; A142-T365 VanDerWaalsContact CB-O 3.27Å; A142-T365 WeakPolarHBondContact CB-O 3.43Å; V143-T365 PolarHBondContact N-O 2.95Å; K363-T365 HydrophobicContact CB-CG2 4.19Å; K363-T365 PolarHBondContact O-N 3.3Å
366I98.2Very high96.5Very high2 Ų228 Ų281%0.0115%0.151CC..EExtended strand (participates in β ladder)trans-129.8135.8167.7-168.6167.6000110.7W125 V143 V145 L338 F357 P358 L361W125-I366 HydrophobicContact CH2-CB 4.23Å; W125-I366 HydrophobicContact CH2-CD1 3.99Å; W125-I366 HydrophobicContact CH2-CG2 4.08Å; W125-I366 HydrophobicContact CZ2-CB 3.58Å; W125-I366 HydrophobicContact CZ2-CD1 4.13Å; W125-I366 HydrophobicContact CZ2-CG1 4.44Å; W125-I366 HydrophobicContact CZ2-CG2 3.66Å; W125-I366 HydrophobicContact CZ3-CD1 4.31Å; V143-I366 HydrophobicContact CB-CD1 4.34Å; V143-I366 HydrophobicContact CB-CG1 4.06Å; V143-I366 HydrophobicContact CG1-CD1 4.41Å; V143-I366 HydrophobicContact CG1-CG1 4.36Å; V143-I366 CarbonylContact O-C 3.58Å; V143-I366 VanDerWaalsContact O-CA 3.26Å; V143-I366 WeakPolarHBondContact O-CA 3.47Å; V145-I366 HydrophobicContact CG2-CD1 4.11Å; V145-I366 HydrophobicContact CG2-CG1 4.19Å; L338-I366 HydrophobicContact CD1-CD1 3.86Å; L338-I366 HydrophobicContact CD2-CD1 4.07Å; F357-I366 VanDerWaalsContact CD1-O 3.27Å; F357-I366 WeakPolarHBondContact CD1-O 3.28Å; P358-I366 HydrophobicContact CG-CG2 3.54Å; L361-I366 HydrophobicContact CD1-CG2 3.23Å
367A98.6Very high96.5Very high0 Ų028.3 Ų28.30%015%0.154CC..EExtended strand (participates in β ladder)trans-132131.8179.200000110.5V143 M144 V145 V356 F357 I369 A389V143-A367 PolarHBondContact O-N 3.35Å; M144-A367 CarbonylContact C-O 3.44Å; M144-A367 WeakPolarHBondContact CA-O 3.45Å; V145-A367 PolarHBondContact N-O 2.86Å; V356-A367 HydrophobicContact CG1-CB 3.79Å; F357-A367 HydrophobicContact CD1-CB 4.35Å; F357-A367 HydrophobicContact CE1-CB 3.9Å; F357-A367 HydrophobicContact CZ-CB 4.29Å; A367-I369 HydrophobicContact CB-CD1 4.17Å; A367-A389 HydrophobicContact CB-CB 3.81Å
368V98.4Very high96.5Very high3 Ų331.3 Ų31.32%0.01818%0.179CC..EExtended strand (participates in β ladder)trans-94.2123.8172-173.80000108.9V145 Y335 I343 L352 V356 F371V145-V368 HydrophobicContact CB-CG2 4.42Å; Y335-V368 HydrophobicContact CE1-CG1 4.42Å; I343-V368 HydrophobicContact CD1-CG2 3.99Å; L352-V368 HydrophobicContact CD1-CB 4.01Å; L352-V368 HydrophobicContact CD1-CG1 4.39Å; L352-V368 HydrophobicContact CD1-CG2 3.93Å; L352-V368 HydrophobicContact CD2-CG2 4.25Å; V356-V368 WeakPolarHBondContact CA-O 3.45Å; V356-V368 PolarHBondContact O-N 3.3Å; V368-F371 HydrophobicContact CG1-CB 3.69Å; V368-F371 HydrophobicContact CG1-CG 4.49Å
369I98.7Very high96.6Very high2 Ų231 Ų311%0.0118%0.177CC..  trans-113125.2-174.8-51.5-60.9000110.3S13 M144 V145 V356 A367 V382 Q385 A389S13-I369 PolarHBondContact OG-O 2.96Å; M144-I369 HydrophobicContact CB-CG1 4.44Å; M144-I369 HydrophobicContact CE-CD1 3.8Å; M144-I369 HydrophobicContact CE-CG1 3.84Å; V145-I369 PolarHBondContact O-N 3.41Å; V356-I369 HydrophobicContact CG1-CD1 4.29Å; A367-I369 HydrophobicContact CB-CD1 4.17Å; I369-V382 HydrophobicContact CG2-CB 3.86Å; I369-V382 HydrophobicContact CG2-CG1 4.11Å; I369-Q385 HydrophobicContact CD1-CB 4.17Å; I369-Q385 HydrophobicContact CG2-CB 4.36Å; I369-A389 HydrophobicContact CD1-CB 4.01Å
370G97.8Very high96.7Very high10 Ų1030.9 Ų30.910%0.10318%0.176CC..SBendtrans86.115.7-179.700000114.5H149 V372H149-G370 PolarHBondContact CE1-O 3.36Å; H149-G370 PolarHBondContact ND1-O 2.94Å; G370-V372 PolarHBondContact O-N 2.82Å; G370-V372 VanDerWaalsContact O-N 3.16Å
371F96.5Very high96.9Very high19 Ų1926.8 Ų26.88%0.08316%0.155CC..  trans-86.656.9170.4-162.9-104.7000111.7H149 F333 Y335 I350 L352 V368 I426H149-F371 HydrophobicContact CB-CD2 4.11Å; H149-F371 HydrophobicContact CB-CE2 4.2Å; F333-F371 HydrophobicContact CB-CE2 4.13Å; F333-F371 AromaticContact CD1-CE2 3.53Å; F333-F371 HydrophobicContact CD1-CE2 3.53Å; F333-F371 AromaticContact CD1-CZ 3.75Å; F333-F371 HydrophobicContact CD1-CZ 3.75Å; F333-F371 HydrophobicContact CD2-CE2 4.1Å; F333-F371 HydrophobicContact CD2-CZ 4.25Å; F333-F371 AromaticContact CE1-CE2 3.93Å; F333-F371 HydrophobicContact CE1-CE2 3.93Å; F333-F371 AromaticContact CE1-CZ 3.63Å; F333-F371 HydrophobicContact CE1-CZ 3.63Å; F333-F371 HydrophobicContact CE2-CZ 4.21Å; F333-F371 AromaticContact CG-CE2 3.61Å; F333-F371 HydrophobicContact CG-CE2 3.61Å; F333-F371 HydrophobicContact CG-CZ 4.06Å; F333-F371 HydrophobicContact CZ-CE2 4.41Å; F333-F371 AromaticContact CZ-CZ 3.87Å; F333-F371 HydrophobicContact CZ-CZ 3.87Å; Y335-F371 WeakPolarHBondContact OH-CD2 3.34Å; I350-F371 HydrophobicContact CB-CE1 4.23Å; I350-F371 HydrophobicContact CD1-CE1 3.84Å; I350-F371 HydrophobicContact CD1-CE2 4.16Å; I350-F371 HydrophobicContact CD1-CZ 3.54Å; I350-F371 HydrophobicContact CG2-CD1 4.2Å; I350-F371 HydrophobicContact CG2-CE1 3.66Å; I350-F371 HydrophobicContact CG2-CZ 4.39Å; L352-F371 HydrophobicContact CD1-CD1 4.07Å; V368-F371 HydrophobicContact CG1-CB 3.69Å; V368-F371 HydrophobicContact CG1-CG 4.49Å; F371-I426 HydrophobicContact CD1-CG2 4.07Å; F371-I426 HydrophobicContact CD2-CG2 4.47Å; F371-I426 HydrophobicContact CE1-CG2 3.53Å; F371-I426 HydrophobicContact CE2-CG2 3.99Å; F371-I426 HydrophobicContact CG-CG2 4.5Å; F371-I426 HydrophobicContact CZ-CG2 3.48Å; F371-I426 VanDerWaalsContact CZ-CG2 3.48Å
372V96.7Very high97.2Very high22 Ų2225.8 Ų25.813%0.13315%0.149CC..  trans-156.5146.3-177.160.60000109.3G370 T381 Q385 T428 Y433G370-V372 PolarHBondContact O-N 2.82Å; G370-V372 VanDerWaalsContact O-N 3.16Å; V372-T381 HydrophobicContact CG1-CG2 3.49Å; V372-T381 VanDerWaalsContact CG1-CG2 3.49Å; V372-Q385 VanDerWaalsContact CG1-NE2 3.34Å; V372-T428 HydrophobicContact CG2-CG2 3.52Å; V372-Y433 HydrophobicContact CG1-CE1 4.47Å; V372-Y433 HydrophobicContact CG2-CE1 4.4Å
373Q96Very high97.5Very high44 Ų4420.6 Ų20.621%0.20613%0.125CC..BIsolated β-bridgetrans-133.9145.9175-160.2178.826.800110.2E281 I426 Q427 T428E281-Q373 VanDerWaalsContact OE2-CD 3.28Å; E281-Q373 PolarHBondContact OE2-NE2 2.66Å; Q373-I426 HydrophobicContact CB-CD1 3.81Å; Q373-I426 HydrophobicContact CB-CG1 3.74Å; Q373-I426 PolarHBondContact N-O 2.93Å; Q373-Q427 HydrophobicContact CB-CG 4.36Å; Q373-Q427 CarbonylContact O-C 3.54Å; Q373-Q427 VanDerWaalsContact O-CA 3.22Å; Q373-Q427 WeakPolarHBondContact O-CA 3.41Å; Q373-T428 PolarHBondContact O-N 3.16Å
374S96.3Very high97.7Very high20 Ų2016.7 Ų16.714%0.1411%0.108CC..  trans-158.2-178.1176.474.80000109.7G376 T428 Y430S374-G376 PolarHBondContact O-N 2.76Å; S374-G376 PolarHBondContact OG-N 3.22Å; S374-G376 PolarHBondContact OG-O 2.63Å; S374-T428 WeakPolarHBondContact CB-O 3.48Å; S374-Y430 WeakPolarHBondContact OG-CB 3.38Å; S374-Y430 WeakPolarHBondContact OG-CD2 3.14Å
375L95.9Very high97.9Very high70 Ų7014.3 Ų14.337%0.3669%0.092SC..SBendtrans-69.6-18168.3-68.8177.8000113W231 V236 P282 F284W231-L375 HydrophobicContact CH2-CB 3.98Å; W231-L375 HydrophobicContact CH2-CD2 3.9Å; W231-L375 HydrophobicContact CH2-CG 4.47Å; W231-L375 WeakPolarHBondContact CH2-O 3.34Å; W231-L375 HydrophobicContact CZ3-CB 4.19Å; W231-L375 HydrophobicContact CZ3-CD2 4.08Å; W231-L375 HydrophobicContact CZ3-CG 4.49Å; V236-L375 HydrophobicContact CG2-CB 4.13Å; P282-L375 HydrophobicContact CG-CD2 4.34Å; F284-L375 HydrophobicContact CZ-CD2 4.07Å
376G96Very high97.9Very high10 Ų1013.5 Ų13.510%0.1039%0.087CC..SBendtrans-83155.2171.900000111.9S374S374-G376 PolarHBondContact O-N 2.76Å; S374-G376 PolarHBondContact OG-N 3.22Å; S374-G376 PolarHBondContact OG-O 2.63Å
377A98.1Very high97.9Very high7 Ų713.7 Ų13.76%0.0589%0.087CC..  trans-70.4154.7-174.700000113.5M67 P380 T381M67-A377 HydrophobicContact CB-CB 3.4Å; A377-P380 HydrophobicContact CB-CG 4.11Å; A377-P380 WeakPolarHBondContact O-CD 3.42Å; A377-P380 WeakPolarHBondContact O-CG 3.23Å; A377-T381 PolarHBondContact O-OG1 3.36Å
378A98.2Very high97.9Very high64 Ų6413.9 Ų13.953%0.5299%0.088SC..Hα-helixtrans-64.9-43.1179.500000113T381 V382A378-T381 WeakPolarHBondContact O-CA 3.49Å; A378-T381 WeakPolarHBondContact O-CB 3.44Å; A378-T381 PolarHBondContact O-N 2.66Å; A378-T381 VanDerWaalsContact O-N 3.09Å; A378-V382 WeakPolarHBondContact O-CG1 3.45Å; A378-V382 WeakPolarHBondContact O-CG2 3.21Å; A378-V382 PolarHBondContact O-N 2.79Å
379I98.8Very high98Very high4 Ų413.8 Ų13.82%0.0219%0.087CC..Hα-helixtrans-53.2-55.2-176.2-69.7171.5000113.2V12 M67 F69 Y90 T381 V382 D383V12-I379 HydrophobicContact CB-CG1 4.2Å; V12-I379 HydrophobicContact CG1-CD1 4.16Å; V12-I379 HydrophobicContact CG1-CG1 3.87Å; M67-I379 HydrophobicContact CE-CD1 4.35Å; M67-I379 VanDerWaalsContact O-CB 3.27Å; M67-I379 WeakPolarHBondContact O-CB 3.39Å; M67-I379 WeakPolarHBondContact O-CD1 3.14Å; M67-I379 WeakPolarHBondContact O-CG2 3.44Å; F69-I379 HydrophobicContact CB-CG2 4.42Å; F69-I379 HydrophobicContact CD1-CG2 3.78Å; F69-I379 HydrophobicContact CD2-CG2 3.8Å; F69-I379 HydrophobicContact CE1-CG2 3.9Å; F69-I379 HydrophobicContact CE2-CG2 3.92Å; F69-I379 HydrophobicContact CG-CG2 3.74Å; F69-I379 HydrophobicContact CZ-CG2 3.98Å; Y90-I379 HydrophobicContact CE1-CD1 4.48Å; I379-T381 VanDerWaalsContact C-N 3.29Å; I379-T381 PolarHBondContact O-N 3.24Å; I379-V382 WeakPolarHBondContact O-CG2 3.43Å; I379-V382 PolarHBondContact O-N 3.44Å; I379-D383 PolarHBondContact O-N 2.77Å; I379-D383 VanDerWaalsContact O-N 3.08Å
380P98.8Very high98Very high0 Ų013.7 Ų13.70%09%0.087CC..Hα-helixtrans-65.8-33.2177.125.8-36000112.7A377 D383 L384 M434 P468A377-P380 HydrophobicContact CB-CG 4.11Å; A377-P380 WeakPolarHBondContact O-CD 3.42Å; A377-P380 WeakPolarHBondContact O-CG 3.23Å; P380-D383 PolarHBondContact O-N 3.07Å; P380-L384 PolarHBondContact O-N 3.22Å; P380-L384 VanDerWaalsContact O-N 3.13Å; P380-M434 HydrophobicContact CB-CE 4.41Å; P380-M434 WeakPolarHBondContact O-CE 3.09Å; P380-P468 HydrophobicContact CB-CB 3.85Å; P380-P468 HydrophobicContact CB-CG 3.74Å; P380-P468 HydrophobicContact CG-CG 3.93Å
381T98.9Very high98Very high5 Ų513.9 Ų13.93%0.0319%0.085CC..Hα-helixtrans-64.3-46.1178.4-53.50000111.3V372 A377 A378 I379 L384 Q385 Y433 M434V372-T381 HydrophobicContact CG1-CG2 3.49Å; V372-T381 VanDerWaalsContact CG1-CG2 3.49Å; A377-T381 PolarHBondContact O-OG1 3.36Å; A378-T381 WeakPolarHBondContact O-CA 3.49Å; A378-T381 WeakPolarHBondContact O-CB 3.44Å; A378-T381 PolarHBondContact O-N 2.66Å; A378-T381 VanDerWaalsContact O-N 3.09Å; I379-T381 VanDerWaalsContact C-N 3.29Å; I379-T381 PolarHBondContact O-N 3.24Å; T381-L384 PolarHBondContact O-N 2.64Å; T381-Q385 WeakPolarHBondContact O-CG 3.24Å; T381-Q385 PolarHBondContact O-N 3.05Å; T381-Y433 HydrophobicContact CG2-CD1 4.2Å; T381-Y433 HydrophobicContact CG2-CE1 3.87Å; T381-M434 HydrophobicContact CG2-SD 4.38Å
382V98.8Very high98.1Very high2 Ų213.6 Ų13.61%0.0129%0.085CC..Hα-helixtrans-74.8-26.9-179.9-58.80000113S13 A16 I369 A378 I379 S386S13-V382 WeakPolarHBondContact OG-CG1 3.43Å; A16-V382 HydrophobicContact CB-CB 4.46Å; A16-V382 HydrophobicContact CB-CG2 3.99Å; I369-V382 HydrophobicContact CG2-CB 3.86Å; I369-V382 HydrophobicContact CG2-CG1 4.11Å; A378-V382 WeakPolarHBondContact O-CG1 3.45Å; A378-V382 WeakPolarHBondContact O-CG2 3.21Å; A378-V382 PolarHBondContact O-N 2.79Å; I379-V382 WeakPolarHBondContact O-CG2 3.43Å; I379-V382 PolarHBondContact O-N 3.44Å; V382-S386 WeakPolarHBondContact O-CB 3.29Å; V382-S386 PolarHBondContact O-N 3.23Å; V382-S386 PolarHBondContact O-OG 3.46Å
383D98.9Very high98.1Very high0 Ų012.7 Ų12.70%08%0.079CC..Hα-helixtrans-58-53.1166.1169.872.1000110.4R19 F69 P70 I379 P380 S386 R387 R472R19-D383 IonicContact CZ-OD1 3.9Å; R19-D383 IonicContact NH1-OD1 2.8Å; R19-D383 IonicContact NH2-OD1 3.99Å; R19-D383 PolarHBondContact NH2-OD1 3.42Å; F69-D383 HydrophobicContact CD1-CB 4.12Å; F69-D383 HydrophobicContact CE1-CB 4.44Å; P70-D383 WeakPolarHBondContact CG-OD2 3.44Å; I379-D383 PolarHBondContact O-N 2.77Å; I379-D383 VanDerWaalsContact O-N 3.08Å; P380-D383 PolarHBondContact O-N 3.07Å; D383-S386 PolarHBondContact O-N 3.43Å; D383-R387 VanDerWaalsContact O-CG 3.28Å; D383-R387 WeakPolarHBondContact O-CG 3.42Å; D383-R387 PolarHBondContact O-N 3.01Å; D383-R387 WeakPolarHBondContact OD2-CD 3.28Å; D383-R387 IonicContact OD2-NH1 2.83Å; D383-R472 IonicContact OD1-CZ 2.71Å; D383-R472 IonicContact OD1-NE 3.93Å; D383-R472 IonicContact OD1-NH2 3.94Å; D383-R472 PolarHBondContact OD1-NH2 2.84Å; D383-R472 IonicContact OD2-NE 3.35Å; D383-R472 IonicContact OD2-NH2 2.65Å
384L98.8Very high98.2Very high0 Ų014.7 Ų14.70%09%0.087CC..Hα-helixtrans-68.7-39.7-175.7-169.664000112.4P380 T381 S386 R387 W388 M434 L437 I441 F471P380-L384 PolarHBondContact O-N 3.22Å; P380-L384 VanDerWaalsContact O-N 3.13Å; T381-L384 PolarHBondContact O-N 2.64Å; L384-S386 VanDerWaalsContact C-N 3.33Å; L384-S386 PolarHBondContact O-N 2.84Å; L384-R387 PolarHBondContact O-N 3.03Å; L384-W388 PolarHBondContact O-N 2.91Å; L384-W388 VanDerWaalsContact O-N 3.13Å; L384-M434 HydrophobicContact CB-CE 3.81Å; L384-M434 HydrophobicContact CB-SD 4.25Å; L384-M434 HydrophobicContact CD2-CB 4.1Å; L384-M434 HydrophobicContact CD2-CE 3.57Å; L384-M434 VanDerWaalsContact CD2-O 3.25Å; L384-M434 WeakPolarHBondContact CD2-O 3.39Å; L384-M434 HydrophobicContact CD2-SD 3.73Å; L384-M434 HydrophobicContact CG-CE 4.34Å; L384-L437 HydrophobicContact CD2-CB 3.71Å; L384-L437 HydrophobicContact CG-CB 3.87Å; L384-L437 HydrophobicContact CG-CD2 4.39Å; L384-I441 HydrophobicContact CD1-CD1 3.68Å; L384-F471 HydrophobicContact CD2-CD1 4.5Å
385Q98.9Very high98.1Very high0 Ų016.1 Ų16.10%011%0.105CC..Hα-helixtrans-57.4-46.6170.4-76.4-177-31.400111.5V356 I369 V372 T381 W388 A389 Y433 L437V356-Q385 HydrophobicContact CG2-CB 4.34Å; V356-Q385 HydrophobicContact CG2-CG 3.88Å; I369-Q385 HydrophobicContact CD1-CB 4.17Å; I369-Q385 HydrophobicContact CG2-CB 4.36Å; V372-Q385 VanDerWaalsContact CG1-NE2 3.34Å; T381-Q385 WeakPolarHBondContact O-CG 3.24Å; T381-Q385 PolarHBondContact O-N 3.05Å; Q385-W388 PolarHBondContact O-N 2.9Å; Q385-A389 VanDerWaalsContact O-CB 3.24Å; Q385-A389 WeakPolarHBondContact O-CB 3.35Å; Q385-A389 PolarHBondContact O-N 3.36Å; Q385-Y433 HydrophobicContact CG-CE1 4.21Å; Q385-Y433 WeakPolarHBondContact CG-OH 3.43Å; Q385-Y433 PolarHBondContact NE2-OH 2.96Å; Q385-L437 HydrophobicContact CB-CD2 4.36Å; Q385-L437 HydrophobicContact CG-CD2 3.7Å
386S98.9Very high98.1Very high0 Ų016.6 Ų16.60%011%0.111CC..Hα-helixtrans-66-38.5-178.4-64.40000112.4S17 S20 V382 D383 L384 A389 A390S17-S386 PolarHBondContact N-OG 2.97Å; S17-S386 PolarHBondContact OG-OG 2.84Å; S17-S386 VanDerWaalsContact OG-OG 3.08Å; S20-S386 VanDerWaalsContact CB-C 3.5Å; S20-S386 WeakPolarHBondContact CB-O 3.38Å; S20-S386 VanDerWaalsContact OG-CB 3.31Å; S20-S386 WeakPolarHBondContact OG-CB 3.37Å; V382-S386 WeakPolarHBondContact O-CB 3.29Å; V382-S386 PolarHBondContact O-N 3.23Å; V382-S386 PolarHBondContact O-OG 3.46Å; D383-S386 PolarHBondContact O-N 3.43Å; L384-S386 VanDerWaalsContact C-N 3.33Å; L384-S386 PolarHBondContact O-N 2.84Å; S386-A389 PolarHBondContact O-N 3.46Å; S386-A390 VanDerWaalsContact O-CB 3.31Å; S386-A390 WeakPolarHBondContact O-CB 3.32Å; S386-A390 PolarHBondContact O-N 3.44Å
387R98.8Very high98.1Very high6 Ų617 Ų172%0.02311%0.112CC..Hα-helixtrans-61.1-51.2175.2-71.6163.969.6-171.1-0.6111.6S20 D383 L384 A389 A390 Q391 I441 A443 F471 R472 P476S20-R387 PolarHBondContact OG-N 3.3Å; D383-R387 VanDerWaalsContact O-CG 3.28Å; D383-R387 WeakPolarHBondContact O-CG 3.42Å; D383-R387 PolarHBondContact O-N 3.01Å; D383-R387 WeakPolarHBondContact OD2-CD 3.28Å; D383-R387 IonicContact OD2-NH1 2.83Å; L384-R387 PolarHBondContact O-N 3.03Å; R387-A389 VanDerWaalsContact C-N 3.34Å; R387-A389 PolarHBondContact O-N 3.47Å; R387-A390 PolarHBondContact O-N 2.95Å; R387-Q391 WeakPolarHBondContact O-CG 3.43Å; R387-Q391 PolarHBondContact O-N 3.4Å; R387-Q391 VanDerWaalsContact O-N 3.11Å; R387-I441 HydrophobicContact CB-CD1 4.06Å; R387-A443 VanDerWaalsContact NH2-CB 3.32Å; R387-F471 PolarHBondContact NH1-O 3.46Å; R387-F471 PolarHBondContact NH2-O 3.47Å; R387-R472 VanDerWaalsContact CD-NH2 3.28Å; R387-P476 PolarHBondContact NH2-O 3Å
388W98.8Very high97.9Very high4 Ų422.8 Ų22.82%0.01515%0.147CC..Hα-helixtrans-62.9-43.2177.9177.342000111.6F353 K354 V356 F357 L384 Q385 A390 Q391 V392 L399 L437 F440 I441F353-W388 AromaticContact CD1-CH2 3.73Å; F353-W388 HydrophobicContact CD1-CH2 3.73Å; F353-W388 HydrophobicContact CD1-CZ2 4.26Å; F353-W388 AromaticContact CE1-CH2 3.57Å; F353-W388 HydrophobicContact CE1-CH2 3.57Å; F353-W388 AromaticContact CE1-CZ2 3.81Å; F353-W388 HydrophobicContact CE1-CZ2 3.81Å; K354-W388 HydrophobicContact CB-CH2 4.03Å; K354-W388 HydrophobicContact CB-CZ3 3.77Å; K354-W388 HydrophobicContact CG-CH2 3.77Å; K354-W388 HydrophobicContact CG-CZ3 3.97Å; V356-W388 HydrophobicContact CB-CZ3 4.2Å; V356-W388 HydrophobicContact CG2-CE3 4.48Å; V356-W388 HydrophobicContact CG2-CZ3 4.19Å; F357-W388 AromaticContact CD2-CH2 3.86Å; F357-W388 HydrophobicContact CD2-CH2 3.86Å; F357-W388 HydrophobicContact CD2-CZ2 4.22Å; F357-W388 HydrophobicContact CD2-CZ3 4.05Å; F357-W388 HydrophobicContact CE2-CD2 4.19Å; F357-W388 HydrophobicContact CE2-CE3 4.12Å; F357-W388 HydrophobicContact CE2-CH2 4.03Å; F357-W388 HydrophobicContact CE2-CZ2 4.08Å; F357-W388 HydrophobicContact CE2-CZ3 4.04Å; L384-W388 PolarHBondContact O-N 2.91Å; L384-W388 VanDerWaalsContact O-N 3.13Å; Q385-W388 PolarHBondContact O-N 2.9Å; W388-A390 PolarHBondContact O-N 2.9Å; W388-Q391 PolarHBondContact O-N 2.92Å; W388-V392 WeakPolarHBondContact O-CG2 3.34Å; W388-V392 PolarHBondContact O-N 3.23Å; W388-L399 HydrophobicContact CH2-CD2 4.27Å; W388-L399 HydrophobicContact CZ2-CD2 3.57Å; W388-L437 HydrophobicContact CD2-CG 4.4Å; W388-L437 HydrophobicContact CE3-CD1 4.26Å; W388-L437 HydrophobicContact CE3-CD2 4.13Å; W388-L437 HydrophobicContact CE3-CG 3.72Å; W388-L437 HydrophobicContact CZ3-CD1 4.21Å; W388-L437 HydrophobicContact CZ3-CG 4.18Å; W388-F440 HydrophobicContact CD2-CD2 4.06Å; W388-F440 AromaticContact CE2-CD2 3.56Å; W388-F440 HydrophobicContact CE3-CD2 4.5Å; W388-F440 HydrophobicContact CG-CB 4.47Å; W388-F440 HydrophobicContact CH2-CD2 4.03Å; W388-F440 AromaticContact CH2-CE2 4Å; W388-F440 HydrophobicContact CH2-CE2 4Å; W388-F440 AromaticContact CZ2-CD2 3.54Å; W388-F440 HydrophobicContact CZ2-CD2 3.54Å; W388-F440 AromaticContact CZ2-CE2 3.84Å; W388-F440 HydrophobicContact CZ2-CE2 3.84Å; W388-F440 HydrophobicContact CZ2-CG 4.4Å; W388-F440 HydrophobicContact CZ3-CD2 4.48Å; W388-F440 AromaticContact NE1-CD2 3.92Å; W388-I441 HydrophobicContact CB-CG2 3.73Å; W388-I441 HydrophobicContact CG-CG2 4.1Å
389A98.8Very high97.9Very high0 Ų021 Ų210%013%0.129CC..Hα-helixtrans-61.5-44178.300000112.9M144 V356 F357 A367 I369 Q385 S386 R387 Q391 V392 I393M144-A389 HydrophobicContact CE-CB 3.78Å; V356-A389 HydrophobicContact CG1-CB 4.44Å; F357-A389 HydrophobicContact CZ-CB 4.11Å; A367-A389 HydrophobicContact CB-CB 3.81Å; I369-A389 HydrophobicContact CD1-CB 4.01Å; Q385-A389 VanDerWaalsContact O-CB 3.24Å; Q385-A389 WeakPolarHBondContact O-CB 3.35Å; Q385-A389 PolarHBondContact O-N 3.36Å; S386-A389 PolarHBondContact O-N 3.46Å; R387-A389 VanDerWaalsContact C-N 3.34Å; R387-A389 PolarHBondContact O-N 3.47Å; A389-Q391 VanDerWaalsContact C-N 3.34Å; A389-Q391 PolarHBondContact O-N 3.29Å; A389-V392 PolarHBondContact O-N 3.11Å; A389-I393 VanDerWaalsContact O-CG1 3.3Å; A389-I393 WeakPolarHBondContact O-CG1 3.48Å; A389-I393 PolarHBondContact O-N 2.89Å
390A98.7Very high97.8Very high0 Ų023.5 Ų23.50%015%0.145CC..Hα-helixtrans-61.4-40.417600000112.1E24 L26 S386 R387 W388 I393 K394E24-A390 HydrophobicContact CB-CB 4.25Å; E24-A390 HydrophobicContact CG-CB 3.85Å; L26-A390 HydrophobicContact CD1-CB 4.19Å; S386-A390 VanDerWaalsContact O-CB 3.31Å; S386-A390 WeakPolarHBondContact O-CB 3.32Å; S386-A390 PolarHBondContact O-N 3.44Å; R387-A390 PolarHBondContact O-N 2.95Å; W388-A390 PolarHBondContact O-N 2.9Å; A390-I393 PolarHBondContact O-N 3.49Å; A390-K394 VanDerWaalsContact O-CB 3.3Å; A390-K394 WeakPolarHBondContact O-CB 3.25Å; A390-K394 PolarHBondContact O-N 2.87Å
391Q98.3Very high97.7Very high14 Ų1426.2 Ų26.27%0.06516%0.164CC..Hα-helixtrans-67-37.5176.5-72.4-174.311.500113E24 R387 W388 A389 G395 T396 C397 I441E24-Q391 HydrophobicContact CG-CG 4.05Å; E24-Q391 WeakPolarHBondContact OE1-CG 3.32Å; E24-Q391 PolarHBondContact OE1-NE2 3.44Å; R387-Q391 WeakPolarHBondContact O-CG 3.43Å; R387-Q391 PolarHBondContact O-N 3.4Å; R387-Q391 VanDerWaalsContact O-N 3.11Å; W388-Q391 PolarHBondContact O-N 2.92Å; A389-Q391 VanDerWaalsContact C-N 3.34Å; A389-Q391 PolarHBondContact O-N 3.29Å; Q391-G395 PolarHBondContact O-N 3.44Å; Q391-T396 WeakPolarHBondContact CA-OG1 3.25Å; Q391-T396 WeakPolarHBondContact CB-OG1 3.44Å; Q391-T396 PolarHBondContact O-N 3.43Å; Q391-T396 PolarHBondContact O-OG1 2.87Å; Q391-T396 VanDerWaalsContact O-OG1 3.12Å; Q391-C397 HydrophobicContact CB-CB 3.99Å; Q391-C397 PolarHBondContact O-N 2.99Å; Q391-C397 VanDerWaalsContact O-N 3.14Å; Q391-C397 PolarHBondContact OE1-SG 3.45Å; Q391-I441 VanDerWaalsContact OE1-CG2 3.29Å
392V98.3Very high97.6Very high13 Ų1330.7 Ų30.78%0.07919%0.186CC..Hα-helixtrans-65.6-46.1173.1172.60000111.2F357 W388 A389 K394 G395 C397 L399F357-V392 HydrophobicContact CE1-CB 4.31Å; F357-V392 HydrophobicContact CE1-CG1 3.88Å; F357-V392 HydrophobicContact CE2-CB 4.36Å; F357-V392 HydrophobicContact CE2-CG1 4.43Å; F357-V392 HydrophobicContact CE2-CG2 4.1Å; F357-V392 HydrophobicContact CZ-CB 3.66Å; F357-V392 HydrophobicContact CZ-CG1 3.68Å; F357-V392 HydrophobicContact CZ-CG2 3.91Å; W388-V392 WeakPolarHBondContact O-CG2 3.34Å; W388-V392 PolarHBondContact O-N 3.23Å; A389-V392 PolarHBondContact O-N 3.11Å; V392-K394 VanDerWaalsContact C-N 3.33Å; V392-K394 PolarHBondContact O-N 3.45Å; V392-G395 PolarHBondContact O-N 3.43Å; V392-G395 VanDerWaalsContact O-N 3.07Å; V392-C397 WeakPolarHBondContact CA-O 3.3Å; V392-C397 HydrophobicContact CG2-CB 3.91Å; V392-L399 HydrophobicContact CG1-CD2 4.2Å; V392-L399 HydrophobicContact CG1-CG 4.01Å; V392-L399 HydrophobicContact CG2-CD2 3.87Å; V392-L399 HydrophobicContact CG2-CG 4.49Å
393I97.9Very high97.5Very high3 Ų337 Ų372%0.01522%0.215CC..Hα-helixtrans-61-43.5178.5-71.3165000110.8K3 V5 L26 A142 M144 A389 A390 G395K3-I393 WeakPolarHBondContact CD-O 3.33Å; K3-I393 PolarHBondContact NZ-O 2.95Å; V5-I393 HydrophobicContact CG1-CD1 4.43Å; V5-I393 HydrophobicContact CG2-CG2 4.03Å; L26-I393 HydrophobicContact CD1-CB 4.24Å; L26-I393 HydrophobicContact CD1-CG2 3.87Å; A142-I393 HydrophobicContact CB-CB 4.32Å; A142-I393 HydrophobicContact CB-CD1 3.81Å; A142-I393 HydrophobicContact CB-CG1 3.81Å; A142-I393 HydrophobicContact CB-CG2 3.54Å; M144-I393 HydrophobicContact CG-CD1 4.01Å; M144-I393 HydrophobicContact SD-CD1 4.25Å; A389-I393 VanDerWaalsContact O-CG1 3.3Å; A389-I393 WeakPolarHBondContact O-CG1 3.48Å; A389-I393 PolarHBondContact O-N 2.89Å; A390-I393 PolarHBondContact O-N 3.49Å; I393-G395 VanDerWaalsContact C-N 3.28Å; I393-G395 PolarHBondContact O-N 3.13Å
394K96.9Very high97.5Very high86 Ų8641 Ų4137%0.37424%0.237SC..Hα-helixtrans-63.4-35174.9-176172.6174.2174.80112.3E24 L26 A390 V392 T396E24-K394 HydrophobicContact CB-CD 3.97Å; E24-K394 VanDerWaalsContact O-CD 3.29Å; E24-K394 WeakPolarHBondContact O-CD 3.4Å; E24-K394 VanDerWaalsContact O-CE 3.26Å; E24-K394 WeakPolarHBondContact O-CE 3.37Å; E24-K394 PolarHBondContact O-NZ 3.46Å; E24-K394 VanDerWaalsContact OE2-CD 3.29Å; E24-K394 WeakPolarHBondContact OE2-CD 3.18Å; E24-K394 IonicContact OE2-NZ 2.63Å; E24-K394 PolarHBondContact OE2-NZ 3.44Å; L26-K394 HydrophobicContact CD2-CB 4.06Å; L26-K394 HydrophobicContact CD2-CG 4.43Å; A390-K394 VanDerWaalsContact O-CB 3.3Å; A390-K394 WeakPolarHBondContact O-CB 3.25Å; A390-K394 PolarHBondContact O-N 2.87Å; V392-K394 VanDerWaalsContact C-N 3.33Å; V392-K394 PolarHBondContact O-N 3.45Å; K394-T396 HydrophobicContact CD-CG2 3.82Å; K394-T396 HydrophobicContact CG-CG2 4.07Å
395G95.8Very high97.4Very high50 Ų5041.5 Ų41.552%0.51524%0.239SC..THydrogen-bonded Turntrans95.313.1-17500000113.8Q391 V392 I393Q391-G395 PolarHBondContact O-N 3.44Å; V392-G395 PolarHBondContact O-N 3.43Å; V392-G395 VanDerWaalsContact O-N 3.07Å; I393-G395 VanDerWaalsContact C-N 3.28Å; I393-G395 PolarHBondContact O-N 3.13Å
396T95.2Very high97.3Very high81 Ų8142.8 Ų42.850%0.49725%0.245SC..SBendtrans-79-24.817246.40000112.3Q391 K394Q391-T396 WeakPolarHBondContact CA-OG1 3.25Å; Q391-T396 WeakPolarHBondContact CB-OG1 3.44Å; Q391-T396 PolarHBondContact O-N 3.43Å; Q391-T396 PolarHBondContact O-OG1 2.87Å; Q391-T396 VanDerWaalsContact O-OG1 3.12Å; K394-T396 HydrophobicContact CD-CG2 3.82Å; K394-T396 HydrophobicContact CG-CG2 4.07Å
397C95.8Very high97.3Very high18 Ų1846.7 Ų46.712%0.12227%0.266CS..SBendtrans-114.4147.4165.7-71.70000110Q391 V392 F440Q391-C397 HydrophobicContact CB-CB 3.99Å; Q391-C397 PolarHBondContact O-N 2.99Å; Q391-C397 VanDerWaalsContact O-N 3.14Å; Q391-C397 PolarHBondContact OE1-SG 3.45Å; V392-C397 WeakPolarHBondContact CA-O 3.3Å; V392-C397 HydrophobicContact CG2-CB 3.91Å; C397-F440 PolarHBondContact SG-O 3.48Å
398T94.3Very high97.2Very high128 Ų12847.9 Ų47.979%0.78527%0.273SS*.  trans-114.6141.8172.353.40000109.9
399L97.5Very high97.1Very high28 Ų2848.3 Ų48.315%0.14728%0.275CS..  trans-70.2153168-61.7-172.7000109.8F353 F357 S364 W388 V392 M405F353-L399 HydrophobicContact CD1-CD2 4.38Å; F353-L399 HydrophobicContact CE1-CD2 4.41Å; F357-L399 HydrophobicContact CB-CD1 3.79Å; F357-L399 HydrophobicContact CD1-CD1 4.01Å; F357-L399 HydrophobicContact CD2-CD1 4.03Å; F357-L399 HydrophobicContact CD2-CD2 3.71Å; F357-L399 HydrophobicContact CE2-CD2 3.84Å; F357-L399 HydrophobicContact CG-CD1 3.68Å; F357-L399 HydrophobicContact CG-CD2 4.24Å; F357-L399 HydrophobicContact CZ-CD2 4.46Å; S364-L399 WeakPolarHBondContact OG-CD1 3.4Å; W388-L399 HydrophobicContact CH2-CD2 4.27Å; W388-L399 HydrophobicContact CZ2-CD2 3.57Å; V392-L399 HydrophobicContact CG1-CD2 4.2Å; V392-L399 HydrophobicContact CG1-CG 4.01Å; V392-L399 HydrophobicContact CG2-CD2 3.87Å; V392-L399 HydrophobicContact CG2-CG 4.49Å; L399-M405 HydrophobicContact CB-SD 4.12Å; L399-M405 HydrophobicContact CD1-SD 3.93Å
400P97.3Very high97Very high55 Ų5551 Ų5136%0.35729%0.29SS..  trans-68178.4170.431.7-34.3000110.6F353 D404 M405F353-P400 HydrophobicContact CE1-CG 4.04Å; F353-P400 HydrophobicContact CE2-CG 4.43Å; F353-P400 HydrophobicContact CZ-CG 3.77Å; P400-D404 HydrophobicContact CB-CB 3.94Å; P400-D404 HydrophobicContact CG-CB 4.44Å; P400-M405 HydrophobicContact CG-CG 3.72Å
401S96.9Very high96.9Very high57 Ų5755.3 Ų55.340%0.39931%0.31SS..  trans-59.9157.4179.276.20000111.5E403 D404 M405S401-E403 PolarHBondContact O-N 3.14Å; S401-D404 WeakPolarHBondContact CB-OD2 3.42Å; S401-D404 PolarHBondContact O-N 3.42Å; S401-D404 WeakPolarHBondContact OG-CB 3.29Å; S401-D404 PolarHBondContact OG-N 2.78Å; S401-D404 VanDerWaalsContact OG-N 3.13Å; S401-D404 PolarHBondContact OG-OD2 3.25Å; S401-M405 WeakPolarHBondContact O-CG 3.31Å; S401-M405 PolarHBondContact O-N 3.23Å
402M96.3Very high96.8Very high100 Ų10056.2 Ų56.249%0.49331%0.314SS..Hα-helixtrans-56.5-40.4176.4179.5-82.3-67.700111.6P359 L360 M405 M406P359-M402 WeakPolarHBondContact O-CG 3.18Å; L360-M402 HydrophobicContact CD2-CG 3.84Å; L360-M402 HydrophobicContact CD2-SD 3.75Å; M402-M405 PolarHBondContact O-N 3.17Å; M402-M406 WeakPolarHBondContact O-CB 3.37Å; M402-M406 VanDerWaalsContact O-CG 3.29Å; M402-M406 WeakPolarHBondContact O-CG 3.37Å; M402-M406 PolarHBondContact O-N 3.46Å; M402-M406 HydrophobicContact SD-CG 3.83Å
403E96.8Very high96.7Very high133 Ų13357.1 Ų57.162%0.62132%0.317SS*.Hα-helixtrans-62.2-46.7176.9-173177.4173.800111.7S401 M405 M406 N407S401-E403 PolarHBondContact O-N 3.14Å; E403-M405 VanDerWaalsContact C-N 3.35Å; E403-M405 PolarHBondContact O-N 2.95Å; E403-M406 PolarHBondContact O-N 2.86Å; E403-N407 WeakPolarHBondContact O-CB 3.26Å; E403-N407 VanDerWaalsContact O-CG 3.25Å; E403-N407 PolarHBondContact O-N 3.11Å; E403-N407 PolarHBondContact O-ND2 3.04Å
404D97.9Very high96.6Very high86 Ų8662.4 Ų62.446%0.4634%0.342SS..Hα-helixtrans-62.8-40.9177.4-65.4-41.5000112.1P400 S401 M406 N407 D408P400-D404 HydrophobicContact CB-CB 3.94Å; P400-D404 HydrophobicContact CG-CB 4.44Å; S401-D404 WeakPolarHBondContact CB-OD2 3.42Å; S401-D404 PolarHBondContact O-N 3.42Å; S401-D404 WeakPolarHBondContact OG-CB 3.29Å; S401-D404 PolarHBondContact OG-N 2.78Å; S401-D404 VanDerWaalsContact OG-N 3.13Å; S401-D404 PolarHBondContact OG-OD2 3.25Å; D404-M406 VanDerWaalsContact C-N 3.34Å; D404-M406 PolarHBondContact O-N 3.49Å; D404-N407 PolarHBondContact O-N 3.29Å; D404-D408 PolarHBondContact O-N 3.17Å
405M98Very high96.5Very high10 Ų1062.9 Ų62.95%0.04934%0.344CS..Hα-helixtrans-61.2-44.2175.2-71.4-166.9-7500111.2F353 P359 L399 P400 S401 M402 E403 D408 I409F353-M405 HydrophobicContact CB-CB 4.13Å; F353-M405 HydrophobicContact CB-CG 4.09Å; F353-M405 HydrophobicContact CB-SD 3.8Å; F353-M405 HydrophobicContact CD1-CG 3.84Å; F353-M405 HydrophobicContact CD1-SD 3.72Å; F353-M405 HydrophobicContact CD2-CB 3.77Å; F353-M405 HydrophobicContact CD2-CG 3.72Å; F353-M405 HydrophobicContact CD2-SD 4.47Å; F353-M405 HydrophobicContact CE1-CG 4.17Å; F353-M405 HydrophobicContact CE1-SD 4.42Å; F353-M405 HydrophobicContact CE2-CB 4.35Å; F353-M405 HydrophobicContact CE2-CG 4.06Å; F353-M405 HydrophobicContact CG-CB 3.95Å; F353-M405 HydrophobicContact CG-CG 3.61Å; F353-M405 HydrophobicContact CG-SD 3.75Å; F353-M405 HydrophobicContact CZ-CG 4.28Å; P359-M405 HydrophobicContact CB-CB 3.8Å; P359-M405 HydrophobicContact CB-CE 3.76Å; P359-M405 HydrophobicContact CB-SD 4.01Å; L399-M405 HydrophobicContact CB-SD 4.12Å; L399-M405 HydrophobicContact CD1-SD 3.93Å; P400-M405 HydrophobicContact CG-CG 3.72Å; S401-M405 WeakPolarHBondContact O-CG 3.31Å; S401-M405 PolarHBondContact O-N 3.23Å; M402-M405 PolarHBondContact O-N 3.17Å; E403-M405 VanDerWaalsContact C-N 3.35Å; E403-M405 PolarHBondContact O-N 2.95Å; M405-D408 PolarHBondContact O-N 3.27Å; M405-I409 VanDerWaalsContact O-CD1 3.31Å; M405-I409 WeakPolarHBondContact O-CD1 3.32Å; M405-I409 WeakPolarHBondContact O-CG1 3.31Å; M405-I409 PolarHBondContact O-N 3.19Å
406M96.5Very high96.5Very high26 Ų2662.9 Ų62.913%0.12833%0.33CS..Hα-helixtrans-67.6-37.9178.7-71.9-60.3-66.300112.3I351 P359 M402 E403 D404 I409 N410I351-M406 HydrophobicContact CG2-CE 4.31Å; I351-M406 HydrophobicContact CG2-SD 3.91Å; P359-M406 HydrophobicContact CB-SD 4.29Å; P359-M406 HydrophobicContact CG-SD 3.59Å; P359-M406 VanDerWaalsContact CG-SD 3.59Å; M402-M406 WeakPolarHBondContact O-CB 3.37Å; M402-M406 VanDerWaalsContact O-CG 3.29Å; M402-M406 WeakPolarHBondContact O-CG 3.37Å; M402-M406 PolarHBondContact O-N 3.46Å; M402-M406 HydrophobicContact SD-CG 3.83Å; E403-M406 PolarHBondContact O-N 2.86Å; D404-M406 VanDerWaalsContact C-N 3.34Å; D404-M406 PolarHBondContact O-N 3.49Å; M406-I409 PolarHBondContact O-N 2.91Å; M406-I409 HydrophobicContact SD-CD1 4.09Å; M406-N410 PolarHBondContact O-N 2.92Å; M406-N410 PolarHBondContact O-ND2 2.58Å
407N97.8Very high96.6Very high83 Ų8365.6 Ų65.644%0.44433%0.331SS..Hα-helixtrans-62.8-46.8174.4-73.3-22.3000111.4E403 D404 I409 N410 E411E403-N407 WeakPolarHBondContact O-CB 3.26Å; E403-N407 VanDerWaalsContact O-CG 3.25Å; E403-N407 PolarHBondContact O-N 3.11Å; E403-N407 PolarHBondContact O-ND2 3.04Å; D404-N407 PolarHBondContact O-N 3.29Å; N407-I409 VanDerWaalsContact C-N 3.35Å; N407-I409 PolarHBondContact O-N 2.83Å; N407-N410 PolarHBondContact O-N 3.13Å; N407-E411 PolarHBondContact O-N 2.94Å
408D98.1Very high96.5Very high31 Ų3170.7 Ų70.717%0.16635%0.351CS..Hα-helixtrans-59.1-45.4173.9-179.2-103000111.3F353 K354 D404 M405 N410 E411 K412F353-D408 HydrophobicContact CD2-CB 4.33Å; F353-D408 HydrophobicContact CE2-CB 3.89Å; K354-D408 VanDerWaalsContact CE-OD1 3.24Å; K354-D408 WeakPolarHBondContact CE-OD1 3.49Å; K354-D408 IonicContact NZ-OD1 3.6Å; K354-D408 PolarHBondContact NZ-OD1 2.88Å; K354-D408 IonicContact NZ-OD2 3.74Å; K354-D408 PolarHBondContact NZ-OD2 2.95Å; D404-D408 PolarHBondContact O-N 3.17Å; M405-D408 PolarHBondContact O-N 3.27Å; D408-N410 VanDerWaalsContact C-N 3.35Å; D408-N410 PolarHBondContact O-N 2.96Å; D408-E411 PolarHBondContact O-N 2.83Å; D408-K412 WeakPolarHBondContact O-CB 3.28Å; D408-K412 WeakPolarHBondContact O-CG 3.4Å; D408-K412 PolarHBondContact O-N 3.37Å
409I96.9Very high96.5Very high12 Ų1266.8 Ų66.86%0.06232%0.322CS..Hα-helixtrans-58.1-47.7178.2-71.8158.5000110.9I351 F353 P359 M405 M406 N407 K412 M413I351-I409 HydrophobicContact CG2-CD1 3.83Å; I351-I409 HydrophobicContact CG2-CG2 4.35Å; F353-I409 HydrophobicContact CB-CD1 4.31Å; P359-I409 HydrophobicContact CB-CD1 4.41Å; P359-I409 HydrophobicContact CG-CD1 3.79Å; M405-I409 VanDerWaalsContact O-CD1 3.31Å; M405-I409 WeakPolarHBondContact O-CD1 3.32Å; M405-I409 WeakPolarHBondContact O-CG1 3.31Å; M405-I409 PolarHBondContact O-N 3.19Å; M406-I409 PolarHBondContact O-N 2.91Å; M406-I409 HydrophobicContact SD-CD1 4.09Å; N407-I409 VanDerWaalsContact C-N 3.35Å; N407-I409 PolarHBondContact O-N 2.83Å; I409-K412 PolarHBondContact O-N 2.92Å; I409-M413 HydrophobicContact CG2-CG 4.35Å; I409-M413 HydrophobicContact CG2-SD 3.97Å; I409-M413 VanDerWaalsContact O-CG 3.3Å; I409-M413 WeakPolarHBondContact O-CG 3.24Å; I409-M413 PolarHBondContact O-N 2.97Å
410N96.3Very high96.4Very high57 Ų5766.4 Ų66.431%0.30532%0.319SS..Hα-helixtrans-61-47.7179.3-67.2-28.3000110.9R346 M406 N407 D408 K412 M413 E414R346-N410 PolarHBondContact NH1-OD1 2.98Å; R346-N410 PolarHBondContact NH2-OD1 3.28Å; M406-N410 PolarHBondContact O-N 2.92Å; M406-N410 PolarHBondContact O-ND2 2.58Å; N407-N410 PolarHBondContact O-N 3.13Å; D408-N410 VanDerWaalsContact C-N 3.35Å; D408-N410 PolarHBondContact O-N 2.96Å; N410-K412 VanDerWaalsContact C-N 3.31Å; N410-K412 PolarHBondContact O-N 3.34Å; N410-M413 PolarHBondContact O-N 3.43Å; N410-M413 VanDerWaalsContact O-N 3.16Å; N410-E414 WeakPolarHBondContact O-CG 3.38Å; N410-E414 PolarHBondContact O-N 2.71Å
411E97.1Very high96.2Very high90 Ų9065.8 Ų65.842%0.42132%0.322SS..Hα-helixtrans-58.9-41.9176.8-168.3-165.1147.100111.7N407 D408 E414 K415N407-E411 PolarHBondContact O-N 2.94Å; D408-E411 PolarHBondContact O-N 2.83Å; E411-E414 PolarHBondContact O-N 3.17Å; E411-K415 HydrophobicContact CG-CD 4.5Å; E411-K415 WeakPolarHBondContact O-CG 3.35Å; E411-K415 PolarHBondContact O-N 2.97Å; E411-K415 WeakPolarHBondContact OE1-CE 3.33Å; E411-K415 IonicContact OE1-NZ 2.99Å; E411-K415 PolarHBondContact OE1-NZ 3.28Å
412K96.2Very high96Very high34 Ų3467.6 Ų67.615%0.14832%0.323CS..Hα-helixtrans-66.7-39.1176.6-67.2-62-178.5178.70112.1D408 I409 N410 E414 K415 K416 E436D408-K412 WeakPolarHBondContact O-CB 3.28Å; D408-K412 WeakPolarHBondContact O-CG 3.4Å; D408-K412 PolarHBondContact O-N 3.37Å; I409-K412 PolarHBondContact O-N 2.92Å; N410-K412 VanDerWaalsContact C-N 3.31Å; N410-K412 PolarHBondContact O-N 3.34Å; K412-E414 VanDerWaalsContact C-N 3.32Å; K412-E414 PolarHBondContact O-N 3.37Å; K412-K415 PolarHBondContact O-N 3.21Å; K412-K416 VanDerWaalsContact O-CB 3.32Å; K412-K416 WeakPolarHBondContact O-CB 3.43Å; K412-K416 VanDerWaalsContact O-CG 3.24Å; K412-K416 WeakPolarHBondContact O-CG 3.45Å; K412-K416 PolarHBondContact O-N 3.14Å; K412-E436 VanDerWaalsContact NZ-CD 3.34Å; K412-E436 IonicContact NZ-OE1 3.48Å; K412-E436 PolarHBondContact NZ-OE1 2.65Å; K412-E436 IonicContact NZ-OE2 3.69Å; K412-E436 PolarHBondContact NZ-OE2 2.97Å
413M95.2Very high95.6Very high32 Ų3264.1 Ų64.116%0.15831%0.308CS..Hα-helixtrans-62.2-39.9175.5-73.8177.978.900111.4R346 E349 I351 I409 N410 K416 R417R346-M413 PolarHBondContact NH2-SD 3.21Å; E349-M413 WeakPolarHBondContact OE2-CE 3.11Å; I351-M413 HydrophobicContact CD1-SD 4.46Å; I409-M413 HydrophobicContact CG2-CG 4.35Å; I409-M413 HydrophobicContact CG2-SD 3.97Å; I409-M413 VanDerWaalsContact O-CG 3.3Å; I409-M413 WeakPolarHBondContact O-CG 3.24Å; I409-M413 PolarHBondContact O-N 2.97Å; N410-M413 PolarHBondContact O-N 3.43Å; N410-M413 VanDerWaalsContact O-N 3.16Å; M413-K416 PolarHBondContact O-N 2.57Å; M413-R417 PolarHBondContact O-N 3.35Å
414E96Very high95.2Very high114 Ų11462.6 Ų62.653%0.53330%0.301SS..Hα-helixtrans-66.6-45.8174.8-64.6-169.1151.900112.3N410 E411 K412 K416 R417 K418N410-E414 WeakPolarHBondContact O-CG 3.38Å; N410-E414 PolarHBondContact O-N 2.71Å; E411-E414 PolarHBondContact O-N 3.17Å; K412-E414 VanDerWaalsContact C-N 3.32Å; K412-E414 PolarHBondContact O-N 3.37Å; E414-K416 VanDerWaalsContact C-N 3.3Å; E414-K416 PolarHBondContact O-N 2.74Å; E414-R417 PolarHBondContact O-N 3.04Å; E414-R417 IonicContact OE1-NH2 3.95Å; E414-K418 PolarHBondContact O-N 3.47Å
415K95.3Very high94.9Very high95 Ų9559.7 Ų59.741%0.41329%0.287SS..Hα-helixtrans-58.8-41.9174-77.6175.9172.1171.10111.4E411 K412 K418 W419E411-K415 HydrophobicContact CG-CD 4.5Å; E411-K415 WeakPolarHBondContact O-CG 3.35Å; E411-K415 PolarHBondContact O-N 2.97Å; E411-K415 WeakPolarHBondContact OE1-CE 3.33Å; E411-K415 IonicContact OE1-NZ 2.99Å; E411-K415 PolarHBondContact OE1-NZ 3.28Å; K412-K415 PolarHBondContact O-N 3.21Å; K415-K418 PolarHBondContact O-N 2.99Å; K415-W419 PolarHBondContact O-N 2.98Å
416K96.1Very high94.7Very high51 Ų5160.4 Ų60.422%0.22229%0.291CS..Hα-helixtrans-63.2-45.5176.8-79.6175.6173.9-171.50112K412 M413 E414 K418 W419 F420 G421 K422 S423 T425 Q427K412-K416 VanDerWaalsContact O-CB 3.32Å; K412-K416 WeakPolarHBondContact O-CB 3.43Å; K412-K416 VanDerWaalsContact O-CG 3.24Å; K412-K416 WeakPolarHBondContact O-CG 3.45Å; K412-K416 PolarHBondContact O-N 3.14Å; M413-K416 PolarHBondContact O-N 2.57Å; E414-K416 VanDerWaalsContact C-N 3.3Å; E414-K416 PolarHBondContact O-N 2.74Å; K416-K418 VanDerWaalsContact C-N 3.34Å; K416-K418 PolarHBondContact O-N 3.15Å; K416-W419 PolarHBondContact O-N 2.8Å; K416-F420 HydrophobicContact CB-CD2 4.15Å; K416-F420 HydrophobicContact CG-CD2 4.14Å; K416-F420 HydrophobicContact CG-CE2 4.27Å; K416-F420 WeakPolarHBondContact O-CA 3.21Å; K416-F420 WeakPolarHBondContact O-CB 3.46Å; K416-F420 WeakPolarHBondContact O-CD2 3.24Å; K416-F420 PolarHBondContact O-N 2.66Å; K416-G421 PolarHBondContact O-N 3.13Å; K416-K422 CarbonylContact C-O 3.44Å; K416-K422 VanDerWaalsContact C-O 3.24Å; K416-K422 WeakPolarHBondContact CB-O 3.28Å; K416-S423 WeakPolarHBondContact CD-O 3.39Å; K416-T425 HydrophobicContact CB-CG2 3.98Å; K416-T425 HydrophobicContact CD-CG2 4.04Å; K416-T425 WeakPolarHBondContact CD-O 3.4Å; K416-T425 VanDerWaalsContact CE-O 3.25Å; K416-T425 WeakPolarHBondContact CE-O 3.49Å; K416-T425 HydrophobicContact CG-CG2 4.03Å; K416-T425 PolarHBondContact NZ-O 3.16Å; K416-Q427 WeakPolarHBondContact CE-O 3.39Å
417R95.6Very high94.7Very high137 Ų13760.4 Ų60.452%0.51729%0.29SS..Hα-helixtrans-58.1-46173.5-179.4174.958.8-148.4-3.3111.5M413 E414 G421 K422M413-R417 PolarHBondContact O-N 3.35Å; E414-R417 PolarHBondContact O-N 3.04Å; E414-R417 IonicContact OE1-NH2 3.95Å; R417-G421 WeakPolarHBondContact O-CA 3.28Å; R417-G421 PolarHBondContact O-N 3.49Å; R417-K422 PolarHBondContact N-O 3.39Å
418K94.5Very high94.6Very high125 Ų12557.7 Ų57.754%0.54328%0.277SS..Hα-helixtrans-60-49.9177.7178179.1175.6177.10112.4E414 K415 K416E414-K418 PolarHBondContact O-N 3.47Å; K415-K418 PolarHBondContact O-N 2.99Å; K416-K418 VanDerWaalsContact C-N 3.34Å; K416-K418 PolarHBondContact O-N 3.15Å
419W94.1Very high94.5Very high46 Ų4657.7 Ų57.717%0.17428%0.277CS..Hα-helixtrans-88.2-30.6-170-70.9116.6000114.4T249 R279 K415 K416T249-W419 HydrophobicContact CG2-CH2 4.16Å; T249-W419 HydrophobicContact CG2-CZ3 4.35Å; R279-W419 HydrophobicContact CG-CE3 4.46Å; R279-W419 PolarHBondContact N-O 3.19Å; K415-W419 PolarHBondContact O-N 2.98Å; K416-W419 PolarHBondContact O-N 2.8Å
420F94.6Very high94.6Very high21 Ų2157.4 Ų57.49%0.09228%0.275CS..Hα-helixtrans-117.7-9-173.4-49.2-64.4000113.2R279 K280 K416 K422 T425 Q427R279-F420 HydrophobicContact CB-CD1 4.21Å; R279-F420 HydrophobicContact CB-CE1 4Å; R279-F420 VanDerWaalsContact O-CD1 3.23Å; R279-F420 WeakPolarHBondContact O-CD1 3.27Å; R279-F420 WeakPolarHBondContact O-CE1 3.36Å; K280-F420 WeakPolarHBondContact CE-O 3.38Å; K416-F420 HydrophobicContact CB-CD2 4.15Å; K416-F420 HydrophobicContact CG-CD2 4.14Å; K416-F420 HydrophobicContact CG-CE2 4.27Å; K416-F420 WeakPolarHBondContact O-CA 3.21Å; K416-F420 WeakPolarHBondContact O-CB 3.46Å; K416-F420 WeakPolarHBondContact O-CD2 3.24Å; K416-F420 PolarHBondContact O-N 2.66Å; F420-K422 VanDerWaalsContact C-N 3.32Å; F420-T425 HydrophobicContact CB-CG2 3.96Å; F420-T425 HydrophobicContact CD2-CG2 3.78Å; F420-T425 HydrophobicContact CG-CG2 4.16Å; F420-Q427 HydrophobicContact CD1-CB 4.08Å; F420-Q427 HydrophobicContact CD2-CB 4.06Å; F420-Q427 HydrophobicContact CE1-CB 4.03Å; F420-Q427 HydrophobicContact CE2-CB 4.03Å; F420-Q427 VanDerWaalsContact CE2-O 3.29Å; F420-Q427 WeakPolarHBondContact CE2-O 3.2Å; F420-Q427 HydrophobicContact CG-CB 4.11Å; F420-Q427 HydrophobicContact CZ-CB 4.02Å
421G94Very high94.7Very high41 Ų4155 Ų5542%0.42326%0.262SS..SBendtrans83.71.3-179.600000114.6K416 R417K416-G421 PolarHBondContact O-N 3.13Å; R417-G421 WeakPolarHBondContact O-CA 3.28Å; R417-G421 PolarHBondContact O-N 3.49Å
422K92.2Very high94.7Very high96 Ų9652.6 Ų52.642%0.41725%0.254SS..  trans-144.6132.1-174.8-75.1177.9156.1-104.40110.6K416 R417 F420 E424 T425K416-K422 CarbonylContact C-O 3.44Å; K416-K422 VanDerWaalsContact C-O 3.24Å; K416-K422 WeakPolarHBondContact CB-O 3.28Å; R417-K422 PolarHBondContact N-O 3.39Å; F420-K422 VanDerWaalsContact C-N 3.32Å; K422-E424 WeakPolarHBondContact CD-OE1 3.23Å; K422-E424 WeakPolarHBondContact CG-OE1 3.28Å; K422-E424 IonicContact NZ-OE1 3.67Å; K422-E424 PolarHBondContact NZ-OE1 3.33Å; K422-T425 VanDerWaalsContact O-CG2 3.3Å; K422-T425 WeakPolarHBondContact O-CG2 3.5Å
423S88.7Confident94.8Very high26 Ų2651.5 Ų51.518%0.18225%0.249CC..SBendtrans-77-31.2176.139.10000112.3K416 T425K416-S423 WeakPolarHBondContact CD-O 3.39Å; S423-T425 VanDerWaalsContact C-N 3.31Å; S423-T425 PolarHBondContact O-N 2.58Å
424E88.5Confident95Very high101 Ų10150 Ų5047%0.47224%0.241SC..SBendtrans-80.9-5.2-17672.9-77.8-17800114K422K422-E424 WeakPolarHBondContact CD-OE1 3.23Å; K422-E424 WeakPolarHBondContact CG-OE1 3.28Å; K422-E424 IonicContact NZ-OE1 3.67Å; K422-E424 PolarHBondContact NZ-OE1 3.33Å
425T91.5Very high95.1Very high25 Ų2545.6 Ų45.615%0.15322%0.221CC..  trans-63.5145.4178.2-171.90000111.7K416 F420 K422 S423 Q427K416-T425 HydrophobicContact CB-CG2 3.98Å; K416-T425 HydrophobicContact CD-CG2 4.04Å; K416-T425 WeakPolarHBondContact CD-O 3.4Å; K416-T425 VanDerWaalsContact CE-O 3.25Å; K416-T425 WeakPolarHBondContact CE-O 3.49Å; K416-T425 HydrophobicContact CG-CG2 4.03Å; K416-T425 PolarHBondContact NZ-O 3.16Å; F420-T425 HydrophobicContact CB-CG2 3.96Å; F420-T425 HydrophobicContact CD2-CG2 3.78Å; F420-T425 HydrophobicContact CG-CG2 4.16Å; K422-T425 VanDerWaalsContact O-CG2 3.3Å; K422-T425 WeakPolarHBondContact O-CG2 3.5Å; S423-T425 VanDerWaalsContact C-N 3.31Å; S423-T425 PolarHBondContact O-N 2.58Å; T425-Q427 HydrophobicContact CG2-CB 4.12Å; T425-Q427 PolarHBondContact O-N 3.05Å; T425-Q427 WeakPolarHBondContact OG1-CB 3.2Å; T425-Q427 PolarHBondContact OG1-N 3.26Å; T425-Q427 VanDerWaalsContact OG1-N 3.17Å
426I93.7Very high95.3Very high26 Ų2643.2 Ų43.213%0.13321%0.211CC..  trans-81.4-3169.760.2170.4000112.6H149 F371 Q373H149-I426 VanDerWaalsContact NE2-CD1 3.28Å; H149-I426 WeakPolarHBondContact NE2-CD1 3.49Å; F371-I426 HydrophobicContact CD1-CG2 4.07Å; F371-I426 HydrophobicContact CD2-CG2 4.47Å; F371-I426 HydrophobicContact CE1-CG2 3.53Å; F371-I426 HydrophobicContact CE2-CG2 3.99Å; F371-I426 HydrophobicContact CG-CG2 4.5Å; F371-I426 HydrophobicContact CZ-CG2 3.48Å; F371-I426 VanDerWaalsContact CZ-CG2 3.48Å; Q373-I426 HydrophobicContact CB-CD1 3.81Å; Q373-I426 HydrophobicContact CB-CG1 3.74Å; Q373-I426 PolarHBondContact N-O 2.93Å
427Q95.5Very high95.4Very high26 Ų2640.8 Ų40.812%0.12120%0.201CC..BIsolated β-bridgetrans-68.4137.9179.4-69.2-178.81200112.5Q373 K416 F420 T425Q373-Q427 HydrophobicContact CB-CG 4.36Å; Q373-Q427 CarbonylContact O-C 3.54Å; Q373-Q427 VanDerWaalsContact O-CA 3.22Å; Q373-Q427 WeakPolarHBondContact O-CA 3.41Å; K416-Q427 WeakPolarHBondContact CE-O 3.39Å; F420-Q427 HydrophobicContact CD1-CB 4.08Å; F420-Q427 HydrophobicContact CD2-CB 4.06Å; F420-Q427 HydrophobicContact CE1-CB 4.03Å; F420-Q427 HydrophobicContact CE2-CB 4.03Å; F420-Q427 VanDerWaalsContact CE2-O 3.29Å; F420-Q427 WeakPolarHBondContact CE2-O 3.2Å; F420-Q427 HydrophobicContact CG-CB 4.11Å; F420-Q427 HydrophobicContact CZ-CB 4.02Å; T425-Q427 HydrophobicContact CG2-CB 4.12Å; T425-Q427 PolarHBondContact O-N 3.05Å; T425-Q427 WeakPolarHBondContact OG1-CB 3.2Å; T425-Q427 PolarHBondContact OG1-N 3.26Å; T425-Q427 VanDerWaalsContact OG1-N 3.17Å
428T96.7Very high95.5Very high26 Ų2634.2 Ų34.216%0.1618%0.176CC..  trans-144.7167174.1-169.30000110.7V372 Q373 S374 Y433V372-T428 HydrophobicContact CG2-CG2 3.52Å; Q373-T428 PolarHBondContact O-N 3.16Å; S374-T428 WeakPolarHBondContact CB-O 3.48Å; T428-Y433 HydrophobicContact CG2-CD2 4.24Å; T428-Y433 HydrophobicContact CG2-CG 4.05Å
429D96.7Very high95.7Very high30 Ų3031 Ų3116%0.1617%0.17CC..  trans-76.1124.3168.2-171-81.3000110.1K244 I431 V432 Y433K244-D429 IonicContact NZ-OD2 3.28Å; K244-D429 PolarHBondContact NZ-OD2 3.09Å; D429-I431 PolarHBondContact OD1-N 3.17Å; D429-V432 HydrophobicContact CB-CB 4.11Å; D429-V432 HydrophobicContact CB-CG2 4.16Å; D429-V432 WeakPolarHBondContact OD1-CG2 3.35Å; D429-V432 PolarHBondContact OD1-N 3.24Å; D429-Y433 VanDerWaalsContact O-CB 3.28Å; D429-Y433 WeakPolarHBondContact O-CB 3.36Å; D429-Y433 PolarHBondContact O-N 3Å
430Y98.2Very high95.9Very high6 Ų632.7 Ų32.72%0.02418%0.178CC..Hα-helixtrans-60.9-56.5-172.2175.6-114.9000112.3V236 S374 V432 Y433 M434 F471V236-Y430 HydrophobicContact CG1-CD1 3.49Å; V236-Y430 VanDerWaalsContact CG1-CD1 3.49Å; V236-Y430 HydrophobicContact CG1-CE1 4.04Å; V236-Y430 HydrophobicContact CG1-CG 4.42Å; S374-Y430 WeakPolarHBondContact OG-CB 3.38Å; S374-Y430 WeakPolarHBondContact OG-CD2 3.14Å; Y430-V432 VanDerWaalsContact C-N 3.34Å; Y430-V432 PolarHBondContact O-N 3.2Å; Y430-Y433 PolarHBondContact O-N 3.3Å; Y430-M434 HydrophobicContact CD1-CG 4.48Å; Y430-M434 HydrophobicContact CD2-CG 3.68Å; Y430-M434 HydrophobicContact CD2-SD 4.37Å; Y430-M434 HydrophobicContact CE1-CG 4.27Å; Y430-M434 HydrophobicContact CE2-CE 4.19Å; Y430-M434 HydrophobicContact CE2-CG 3.41Å; Y430-M434 VanDerWaalsContact CE2-CG 3.41Å; Y430-M434 HydrophobicContact CE2-SD 3.79Å; Y430-M434 HydrophobicContact CG-CG 4.23Å; Y430-M434 WeakPolarHBondContact O-CB 3.48Å; Y430-M434 WeakPolarHBondContact O-CG 3.33Å; Y430-M434 PolarHBondContact O-N 3.35Å; Y430-F471 HydrophobicContact CE1-CE2 4.4Å
431I98.4Very high96Very high6 Ų632 Ų323%0.03118%0.176CC..Hα-helixtrans-67.6-38.6-172.7-61-173000110.4V236 T237 R238 T241 D429 M434 D435 C466V236-I431 HydrophobicContact CG1-CD1 4.33Å; V236-I431 HydrophobicContact CG1-CG1 4.25Å; T237-I431 VanDerWaalsContact O-CD1 3.3Å; T237-I431 WeakPolarHBondContact O-CD1 3.34Å; R238-I431 HydrophobicContact CG-CD1 4.12Å; R238-I431 HydrophobicContact CG-CG2 4.21Å; T241-I431 HydrophobicContact CG2-CB 4.26Å; T241-I431 WeakPolarHBondContact OG1-CD1 3.43Å; D429-I431 PolarHBondContact OD1-N 3.17Å; I431-M434 PolarHBondContact O-N 3.28Å; I431-D435 VanDerWaalsContact O-CB 3.24Å; I431-D435 WeakPolarHBondContact O-CB 3.15Å; I431-D435 PolarHBondContact O-N 3.5Å; I431-C466 HydrophobicContact CD1-CB 3.55Å; I431-C466 HydrophobicContact CG1-CB 4.1Å
432V97.8Very high96.2Very high41 Ų4132.5 Ų32.525%0.24818%0.181CC..Hα-helixtrans-60.2-47.4174.8174.70000110.9T241 D429 Y430 D435 E436T241-V432 HydrophobicContact CG2-CG2 4.28Å; D429-V432 HydrophobicContact CB-CB 4.11Å; D429-V432 HydrophobicContact CB-CG2 4.16Å; D429-V432 WeakPolarHBondContact OD1-CG2 3.35Å; D429-V432 PolarHBondContact OD1-N 3.24Å; Y430-V432 VanDerWaalsContact C-N 3.34Å; Y430-V432 PolarHBondContact O-N 3.2Å; V432-D435 PolarHBondContact O-N 3.48Å; V432-E436 WeakPolarHBondContact CG1-OE1 3.21Å; V432-E436 WeakPolarHBondContact O-CG 3.37Å; V432-E436 PolarHBondContact O-N 2.93Å
433Y98.5Very high96.5Very high11 Ų1128 Ų284%0.04316%0.161CC..Hα-helixtrans-62.7-46.7178.8-177-100000112.3K354 V372 T381 Q385 T428 D429 Y430 D435 E436 L437K354-Y433 HydrophobicContact CB-CE2 4.09Å; K354-Y433 VanDerWaalsContact O-CE2 3.26Å; K354-Y433 WeakPolarHBondContact O-CE2 3.3Å; K354-Y433 PolarHBondContact O-OH 3.49Å; V372-Y433 HydrophobicContact CG1-CE1 4.47Å; V372-Y433 HydrophobicContact CG2-CE1 4.4Å; T381-Y433 HydrophobicContact CG2-CD1 4.2Å; T381-Y433 HydrophobicContact CG2-CE1 3.87Å; Q385-Y433 HydrophobicContact CG-CE1 4.21Å; Q385-Y433 WeakPolarHBondContact CG-OH 3.43Å; Q385-Y433 PolarHBondContact NE2-OH 2.96Å; T428-Y433 HydrophobicContact CG2-CD2 4.24Å; T428-Y433 HydrophobicContact CG2-CG 4.05Å; D429-Y433 VanDerWaalsContact O-CB 3.28Å; D429-Y433 WeakPolarHBondContact O-CB 3.36Å; D429-Y433 PolarHBondContact O-N 3Å; Y430-Y433 PolarHBondContact O-N 3.3Å; Y433-D435 VanDerWaalsContact C-N 3.35Å; Y433-D435 PolarHBondContact O-N 3.44Å; Y433-E436 PolarHBondContact O-N 3.14Å; Y433-L437 HydrophobicContact CD1-CD1 4.47Å; Y433-L437 HydrophobicContact CD1-CD2 4.48Å; Y433-L437 HydrophobicContact CD2-CD1 4.22Å; Y433-L437 HydrophobicContact CE1-CD1 4.04Å; Y433-L437 HydrophobicContact CE1-CD2 3.64Å; Y433-L437 HydrophobicContact CE1-CG 4.46Å; Y433-L437 HydrophobicContact CE2-CD1 3.77Å; Y433-L437 PolarHBondContact O-N 3.24Å; Y433-L437 VanDerWaalsContact O-N 3.09Å
434M98.7Very high96.9Very high0 Ų030.9 Ų30.90%017%0.17CC..Hα-helixtrans-66-37.3179.7-64.2-64.1-77.100111.9P380 T381 L384 Y430 I431 S438 F471P380-M434 HydrophobicContact CB-CE 4.41Å; P380-M434 WeakPolarHBondContact O-CE 3.09Å; T381-M434 HydrophobicContact CG2-SD 4.38Å; L384-M434 HydrophobicContact CB-CE 3.81Å; L384-M434 HydrophobicContact CB-SD 4.25Å; L384-M434 HydrophobicContact CD2-CB 4.1Å; L384-M434 HydrophobicContact CD2-CE 3.57Å; L384-M434 VanDerWaalsContact CD2-O 3.25Å; L384-M434 WeakPolarHBondContact CD2-O 3.39Å; L384-M434 HydrophobicContact CD2-SD 3.73Å; L384-M434 HydrophobicContact CG-CE 4.34Å; Y430-M434 HydrophobicContact CD1-CG 4.48Å; Y430-M434 HydrophobicContact CD2-CG 3.68Å; Y430-M434 HydrophobicContact CD2-SD 4.37Å; Y430-M434 HydrophobicContact CE1-CG 4.27Å; Y430-M434 HydrophobicContact CE2-CE 4.19Å; Y430-M434 HydrophobicContact CE2-CG 3.41Å; Y430-M434 VanDerWaalsContact CE2-CG 3.41Å; Y430-M434 HydrophobicContact CE2-SD 3.79Å; Y430-M434 HydrophobicContact CG-CG 4.23Å; Y430-M434 WeakPolarHBondContact O-CB 3.48Å; Y430-M434 WeakPolarHBondContact O-CG 3.33Å; Y430-M434 PolarHBondContact O-N 3.35Å; I431-M434 PolarHBondContact O-N 3.28Å; M434-S438 WeakPolarHBondContact O-CB 3.24Å; M434-S438 PolarHBondContact O-N 3.33Å; M434-S438 PolarHBondContact O-OG 2.91Å; M434-F471 HydrophobicContact CB-CD1 4.29Å; M434-F471 HydrophobicContact CB-CE1 3.49Å; M434-F471 VanDerWaalsContact CB-CE1 3.49Å; M434-F471 HydrophobicContact CB-CE2 4.21Å; M434-F471 HydrophobicContact CB-CZ 3.44Å; M434-F471 VanDerWaalsContact CB-CZ 3.44Å; M434-F471 HydrophobicContact CE-CD1 4.36Å; M434-F471 HydrophobicContact CE-CD2 3.59Å; M434-F471 HydrophobicContact CE-CE1 4.42Å; M434-F471 HydrophobicContact CE-CE2 3.65Å; M434-F471 HydrophobicContact CE-CG 3.97Å; M434-F471 HydrophobicContact CE-CZ 4.08Å; M434-F471 HydrophobicContact CG-CE1 4.42Å; M434-F471 HydrophobicContact CG-CE2 4.29Å; M434-F471 HydrophobicContact CG-CZ 3.95Å
435D98.4Very high97.4Very high22 Ų2226.2 Ų26.212%0.11815%0.148CC..Hα-helixtrans-68.5-36.4175.3-85.34.4000112.3R238 I431 V432 Y433 S438 S439 K444R238-D435 IonicContact CZ-OD1 3.31Å; R238-D435 VanDerWaalsContact CZ-OD1 3.3Å; R238-D435 IonicContact CZ-OD2 2.62Å; R238-D435 IonicContact NH1-OD1 2.65Å; R238-D435 PolarHBondContact NH1-OD1 3.42Å; R238-D435 IonicContact NH1-OD2 3.17Å; R238-D435 PolarHBondContact NH1-OD2 3.12Å; R238-D435 IonicContact NH2-OD1 2.83Å; R238-D435 PolarHBondContact NH2-OD1 2.99Å; I431-D435 VanDerWaalsContact O-CB 3.24Å; I431-D435 WeakPolarHBondContact O-CB 3.15Å; I431-D435 PolarHBondContact O-N 3.5Å; V432-D435 PolarHBondContact O-N 3.48Å; Y433-D435 VanDerWaalsContact C-N 3.35Å; Y433-D435 PolarHBondContact O-N 3.44Å; D435-S438 WeakPolarHBondContact CA-OG 3.44Å; D435-S438 PolarHBondContact O-OG 3.36Å; D435-S439 WeakPolarHBondContact O-CB 3.29Å; D435-S439 PolarHBondContact O-N 3.36Å; D435-S439 PolarHBondContact O-OG 3Å; D435-K444 HydrophobicContact CB-CD 4.05Å; D435-K444 VanDerWaalsContact OD2-CE 3.26Å; D435-K444 WeakPolarHBondContact OD2-CE 3.41Å; D435-K444 IonicContact OD2-NZ 3.09Å; D435-K444 PolarHBondContact OD2-NZ 3.26Å
436E98.2Very high97.7Very high44 Ų4429.2 Ų29.221%0.20616%0.164CC..Hα-helixtrans-61.6-53.9173.8-76.4171.6-167.800110.9K354 K412 V432 Y433 S438 S439 F440K354-E436 IonicContact NZ-OE2 2.68Å; K354-E436 PolarHBondContact NZ-OE2 3.19Å; K412-E436 VanDerWaalsContact NZ-CD 3.34Å; K412-E436 IonicContact NZ-OE1 3.48Å; K412-E436 PolarHBondContact NZ-OE1 2.65Å; K412-E436 IonicContact NZ-OE2 3.69Å; K412-E436 PolarHBondContact NZ-OE2 2.97Å; V432-E436 WeakPolarHBondContact CG1-OE1 3.21Å; V432-E436 WeakPolarHBondContact O-CG 3.37Å; V432-E436 PolarHBondContact O-N 2.93Å; Y433-E436 PolarHBondContact O-N 3.14Å; E436-S438 PolarHBondContact O-N 3.17Å; E436-S439 WeakPolarHBondContact O-CB 3.44Å; E436-S439 PolarHBondContact O-N 3.31Å; E436-F440 WeakPolarHBondContact O-CG 3.29Å; E436-F440 PolarHBondContact O-N 2.85Å
437L98.5Very high97.8Very high0 Ų029.1 Ų29.10%016%0.163CC..Hα-helixtrans-64-43.4-179.4-92.463.4000112.5K354 L384 Q385 W388 Y433 S439 F440 I441K354-L437 HydrophobicContact CB-CD1 4.15Å; K354-L437 HydrophobicContact CG-CD1 4.32Å; L384-L437 HydrophobicContact CD2-CB 3.71Å; L384-L437 HydrophobicContact CG-CB 3.87Å; L384-L437 HydrophobicContact CG-CD2 4.39Å; Q385-L437 HydrophobicContact CB-CD2 4.36Å; Q385-L437 HydrophobicContact CG-CD2 3.7Å; W388-L437 HydrophobicContact CD2-CG 4.4Å; W388-L437 HydrophobicContact CE3-CD1 4.26Å; W388-L437 HydrophobicContact CE3-CD2 4.13Å; W388-L437 HydrophobicContact CE3-CG 3.72Å; W388-L437 HydrophobicContact CZ3-CD1 4.21Å; W388-L437 HydrophobicContact CZ3-CG 4.18Å; Y433-L437 HydrophobicContact CD1-CD1 4.47Å; Y433-L437 HydrophobicContact CD1-CD2 4.48Å; Y433-L437 HydrophobicContact CD2-CD1 4.22Å; Y433-L437 HydrophobicContact CE1-CD1 4.04Å; Y433-L437 HydrophobicContact CE1-CD2 3.64Å; Y433-L437 HydrophobicContact CE1-CG 4.46Å; Y433-L437 HydrophobicContact CE2-CD1 3.77Å; Y433-L437 PolarHBondContact O-N 3.24Å; Y433-L437 VanDerWaalsContact O-N 3.09Å; L437-S439 PolarHBondContact O-N 3.46Å; L437-F440 PolarHBondContact O-N 3.01Å; L437-F440 VanDerWaalsContact O-N 3.17Å; L437-I441 PolarHBondContact O-N 2.99Å
438S98.3Very high97.9Very high0 Ų032.3 Ų32.30%019%0.186CC..Hα-helixtrans-67.6-25.5178.460.30000112.3M434 D435 E436 G442 A443 K444M434-S438 WeakPolarHBondContact O-CB 3.24Å; M434-S438 PolarHBondContact O-N 3.33Å; M434-S438 PolarHBondContact O-OG 2.91Å; D435-S438 WeakPolarHBondContact CA-OG 3.44Å; D435-S438 PolarHBondContact O-OG 3.36Å; E436-S438 PolarHBondContact O-N 3.17Å; S438-G442 PolarHBondContact O-N 3.35Å; S438-A443 PolarHBondContact O-N 2.69Å; S438-K444 PolarHBondContact O-N 2.91Å; S438-K444 VanDerWaalsContact O-N 3.1Å; S438-K444 WeakPolarHBondContact OG-CB 3.3Å
439S98.2Very high98Very high58 Ų5837.5 Ų37.541%0.40620%0.203SC..Hα-helixtrans-67.3-41.6171.1-59.20000111.5D435 E436 L437 I441 G442 K444D435-S439 WeakPolarHBondContact O-CB 3.29Å; D435-S439 PolarHBondContact O-N 3.36Å; D435-S439 PolarHBondContact O-OG 3Å; E436-S439 WeakPolarHBondContact O-CB 3.44Å; E436-S439 PolarHBondContact O-N 3.31Å; L437-S439 PolarHBondContact O-N 3.46Å; S439-I441 PolarHBondContact O-N 3.32Å; S439-G442 PolarHBondContact O-N 2.8Å; S439-G442 VanDerWaalsContact O-N 3.14Å; S439-K444 WeakPolarHBondContact OG-CD 3.41Å
440F98Very high98Very high81 Ų8136.5 Ų36.536%0.35520%0.197SC..Hα-helixtrans-61.9-28.4-179.7-61-33.6000114F353 K354 W388 C397 E436 L437F353-F440 HydrophobicContact CZ-CE2 4.43Å; F353-F440 HydrophobicContact CZ-CZ 4.27Å; K354-F440 HydrophobicContact CG-CE2 4.23Å; W388-F440 HydrophobicContact CD2-CD2 4.06Å; W388-F440 AromaticContact CE2-CD2 3.56Å; W388-F440 HydrophobicContact CE3-CD2 4.5Å; W388-F440 HydrophobicContact CG-CB 4.47Å; W388-F440 HydrophobicContact CH2-CD2 4.03Å; W388-F440 AromaticContact CH2-CE2 4Å; W388-F440 HydrophobicContact CH2-CE2 4Å; W388-F440 AromaticContact CZ2-CD2 3.54Å; W388-F440 HydrophobicContact CZ2-CD2 3.54Å; W388-F440 AromaticContact CZ2-CE2 3.84Å; W388-F440 HydrophobicContact CZ2-CE2 3.84Å; W388-F440 HydrophobicContact CZ2-CG 4.4Å; W388-F440 HydrophobicContact CZ3-CD2 4.48Å; W388-F440 AromaticContact NE1-CD2 3.92Å; C397-F440 PolarHBondContact SG-O 3.48Å; E436-F440 WeakPolarHBondContact O-CG 3.29Å; E436-F440 PolarHBondContact O-N 2.85Å; L437-F440 PolarHBondContact O-N 3.01Å; L437-F440 VanDerWaalsContact O-N 3.17Å
441I98.1Very high98Very high7 Ų739.8 Ų39.84%0.03621%0.212CC..THydrogen-bonded Turntrans-104.36.7178.766.6170000113.4L384 R387 W388 Q391 L437 S439 A443 P476L384-I441 HydrophobicContact CD1-CD1 3.68Å; R387-I441 HydrophobicContact CB-CD1 4.06Å; W388-I441 HydrophobicContact CB-CG2 3.73Å; W388-I441 HydrophobicContact CG-CG2 4.1Å; Q391-I441 VanDerWaalsContact OE1-CG2 3.29Å; L437-I441 PolarHBondContact O-N 2.99Å; S439-I441 PolarHBondContact O-N 3.32Å; I441-A443 VanDerWaalsContact C-N 3.3Å; I441-A443 HydrophobicContact CD1-CB 3.85Å; I441-A443 HydrophobicContact CG1-CB 3.76Å; I441-A443 PolarHBondContact O-N 3.45Å; I441-P476 VanDerWaalsContact O-CD 3.29Å; I441-P476 WeakPolarHBondContact O-CD 3.38Å; I441-P476 WeakPolarHBondContact O-CG 3.29Å
442G97.5Very high97.9Very high51 Ų5146.5 Ų46.553%0.52625%0.247SC..THydrogen-bonded Turntrans65.826.7-179.200000115S438 S439 G475S438-G442 PolarHBondContact O-N 3.35Å; S439-G442 PolarHBondContact O-N 2.8Å; S439-G442 VanDerWaalsContact O-N 3.14Å; G442-G475 WeakPolarHBondContact O-CA 3.4Å
443A98.2Very high97.9Very high0 Ų048.4 Ų48.40%026%0.259CS..  trans-109.23.3-179.700000114.1R387 S438 I441 P445R387-A443 VanDerWaalsContact NH2-CB 3.32Å; S438-A443 PolarHBondContact O-N 2.69Å; I441-A443 VanDerWaalsContact C-N 3.3Å; I441-A443 HydrophobicContact CD1-CB 3.85Å; I441-A443 HydrophobicContact CG1-CB 3.76Å; I441-A443 PolarHBondContact O-N 3.45Å; A443-P445 WeakPolarHBondContact O-CD 3.4Å
444K98.4Very high97.9Very high88 Ų8849.2 Ų49.238%0.38326%0.264SS..  trans-68.6123.3175.8-178.7174174.8173.20110D435 S438 S439 N446D435-K444 HydrophobicContact CB-CD 4.05Å; D435-K444 VanDerWaalsContact OD2-CE 3.26Å; D435-K444 WeakPolarHBondContact OD2-CE 3.41Å; D435-K444 IonicContact OD2-NZ 3.09Å; D435-K444 PolarHBondContact OD2-NZ 3.26Å; S438-K444 PolarHBondContact O-N 2.91Å; S438-K444 VanDerWaalsContact O-N 3.1Å; S438-K444 WeakPolarHBondContact OG-CB 3.3Å; S439-K444 WeakPolarHBondContact OG-CD 3.41Å; K444-N446 PolarHBondContact O-N 3.02Å
445P97.2Very high97.8Very high2 Ų252.8 Ų52.81%0.01329%0.287CS..  trans-65.2128.4177.626.2-33.5000111.2A443 I447 L450 L473A443-P445 WeakPolarHBondContact O-CD 3.4Å; P445-I447 HydrophobicContact CB-CD1 4.28Å; P445-I447 HydrophobicContact CG-CD1 4.3Å; P445-I447 PolarHBondContact O-N 2.9Å; P445-L450 HydrophobicContact CB-CD1 4.11Å; P445-L473 HydrophobicContact CB-CD2 4.44Å
446N98Very high97.6Very high89 Ų8958.6 Ų58.648%0.47631%0.311SS..  trans-79.698.1174.3-175.5-28.8000109.5K444 P448 W449 L450K444-N446 PolarHBondContact O-N 3.02Å; N446-P448 VanDerWaalsContact OD1-CD 3.26Å; N446-P448 WeakPolarHBondContact OD1-CD 3.46Å; N446-W449 HydrophobicContact CB-CB 3.91Å; N446-W449 VanDerWaalsContact CG-CB 3.5Å; N446-W449 PolarHBondContact O-N 2.74Å; N446-W449 WeakPolarHBondContact OD1-CB 3.33Å; N446-W449 PolarHBondContact OD1-N 3.44Å; N446-L450 PolarHBondContact O-N 3.46Å
447I97.1Very high97.6Very high24 Ų2456.8 Ų56.812%0.12330%0.303CS..Hα-helixtrans-62.3-48-175.2-53.1-54.2000112.7P445 W449 L450 F451 V461 Y462P445-I447 HydrophobicContact CB-CD1 4.28Å; P445-I447 HydrophobicContact CG-CD1 4.3Å; P445-I447 PolarHBondContact O-N 2.9Å; I447-W449 VanDerWaalsContact C-N 3.28Å; I447-W449 PolarHBondContact O-N 3.48Å; I447-L450 HydrophobicContact CD1-CD1 4.19Å; I447-L450 WeakPolarHBondContact O-CB 3.42Å; I447-L450 PolarHBondContact O-N 3.08Å; I447-F451 HydrophobicContact CG2-CD2 3.86Å; I447-F451 HydrophobicContact CG2-CE2 3.66Å; I447-F451 WeakPolarHBondContact O-CD2 3.5Å; I447-F451 PolarHBondContact O-N 3.06Å; I447-V461 HydrophobicContact CD1-CB 4.45Å; I447-V461 HydrophobicContact CD1-CG1 3.36Å; I447-Y462 HydrophobicContact CG2-CD2 3.97Å; I447-Y462 HydrophobicContact CG2-CG 4.27Å
448P97.2Very high97.5Very high92 Ų9256.8 Ų56.860%0.59730%0.303SS*.Hα-helixtrans-54.3-42.7173.3-28.434.8000113.6N446 F451 L452N446-P448 VanDerWaalsContact OD1-CD 3.26Å; N446-P448 WeakPolarHBondContact OD1-CD 3.46Å; P448-F451 PolarHBondContact O-N 2.91Å; P448-L452 PolarHBondContact O-N 3.4Å
449W97.7Very high97.4Very high136 Ų13659.2 Ų59.252%0.51532%0.315SS..Hα-helixtrans-66.5-41178.2-178.160.1000112.2N446 I447 F451 L452 T453N446-W449 HydrophobicContact CB-CB 3.91Å; N446-W449 VanDerWaalsContact CG-CB 3.5Å; N446-W449 PolarHBondContact O-N 2.74Å; N446-W449 WeakPolarHBondContact OD1-CB 3.33Å; N446-W449 PolarHBondContact OD1-N 3.44Å; I447-W449 VanDerWaalsContact C-N 3.28Å; I447-W449 PolarHBondContact O-N 3.48Å; W449-F451 VanDerWaalsContact C-N 3.3Å; W449-F451 PolarHBondContact O-N 3.18Å; W449-L452 WeakPolarHBondContact O-CB 3.33Å; W449-L452 PolarHBondContact O-N 3.22Å; W449-T453 HydrophobicContact CD2-CG2 4.41Å; W449-T453 HydrophobicContact CG-CG2 4.47Å; W449-T453 HydrophobicContact CZ2-CG2 4.23Å; W449-T453 PolarHBondContact O-N 2.94Å; W449-T453 PolarHBondContact O-OG1 3.02Å
450L97.5Very high97.3Very high9 Ų958.4 Ų58.45%0.04731%0.305CS..Hα-helixtrans-58.6-40.4173-77.8169.8000112P445 N446 I447 L452 T453 D454 L457 A458 V461 L473P445-L450 HydrophobicContact CB-CD1 4.11Å; N446-L450 PolarHBondContact O-N 3.46Å; I447-L450 HydrophobicContact CD1-CD1 4.19Å; I447-L450 WeakPolarHBondContact O-CB 3.42Å; I447-L450 PolarHBondContact O-N 3.08Å; L450-L452 PolarHBondContact O-N 2.74Å; L450-T453 PolarHBondContact O-N 3.33Å; L450-D454 CarbonylContact O-C 3.02Å; L450-D454 WeakPolarHBondContact O-CA 3.49Å; L450-D454 PolarHBondContact O-N 2.86Å; L450-D454 VanDerWaalsContact O-O 3.1Å; L450-L457 HydrophobicContact CD2-CD2 3.92Å; L450-L457 HydrophobicContact CD2-CG 4.43Å; L450-A458 HydrophobicContact CB-CB 3.79Å; L450-V461 HydrophobicContact CD1-CG1 4.4Å; L450-V461 HydrophobicContact CD1-CG2 4.49Å; L450-L473 HydrophobicContact CD1-CD2 4.08Å; L450-L473 HydrophobicContact CD2-CD2 4.39Å
451F97.3Very high97.3Very high75 Ų7554.5 Ų54.533%0.32929%0.288SS..Hα-helixtrans-61.2-29.4175.8-88.1-68.4000112.9I447 P448 W449 A458 M459 F463I447-F451 HydrophobicContact CG2-CD2 3.86Å; I447-F451 HydrophobicContact CG2-CE2 3.66Å; I447-F451 WeakPolarHBondContact O-CD2 3.5Å; I447-F451 PolarHBondContact O-N 3.06Å; P448-F451 PolarHBondContact O-N 2.91Å; W449-F451 VanDerWaalsContact C-N 3.3Å; W449-F451 PolarHBondContact O-N 3.18Å; F451-A458 HydrophobicContact CB-CB 4.2Å; F451-A458 HydrophobicContact CD1-CB 3.61Å; F451-A458 HydrophobicContact CD2-CB 3.95Å; F451-A458 HydrophobicContact CE1-CB 3.87Å; F451-A458 HydrophobicContact CE2-CB 4.2Å; F451-A458 HydrophobicContact CG-CB 3.64Å; F451-A458 HydrophobicContact CZ-CB 4.15Å; F451-M459 HydrophobicContact CE1-CG 4.19Å; F451-M459 HydrophobicContact CE1-SD 3.74Å; F451-M459 HydrophobicContact CZ-SD 4.2Å; F451-F463 HydrophobicContact CZ-CE2 4.28Å
452L97.6Very high97.2Very high147 Ų14756.5 Ų56.577%0.7730%0.295SS*.Hα-helixtrans-81.7-39177.3-63.9173000112.7P448 W449 L450P448-L452 PolarHBondContact O-N 3.4Å; W449-L452 WeakPolarHBondContact O-CB 3.33Å; W449-L452 PolarHBondContact O-N 3.22Å; L450-L452 PolarHBondContact O-N 2.74Å
453T97.7Very high97.1Very high80 Ų8054.8 Ų54.849%0.49127%0.273SS..Hα-helixtrans-99.6-31.1-171.2600000114.7W449 L450W449-T453 HydrophobicContact CD2-CG2 4.41Å; W449-T453 HydrophobicContact CG-CG2 4.47Å; W449-T453 HydrophobicContact CZ2-CG2 4.23Å; W449-T453 PolarHBondContact O-N 2.94Å; W449-T453 PolarHBondContact O-OG1 3.02Å; L450-T453 PolarHBondContact O-N 3.33Å
454D97.7Very high97Very high29 Ų2954.8 Ų54.816%0.15527%0.273CS..  trans-149.474.6179.3-170.8-10.6000110.4L450 K456 L457 A458 R483L450-D454 CarbonylContact O-C 3.02Å; L450-D454 WeakPolarHBondContact O-CA 3.49Å; L450-D454 PolarHBondContact O-N 2.86Å; L450-D454 VanDerWaalsContact O-O 3.1Å; D454-K456 PolarHBondContact O-N 2.88Å; D454-K456 VanDerWaalsContact O-N 3.15Å; D454-L457 HydrophobicContact CB-CB 4.07Å; D454-L457 VanDerWaalsContact CG-CB 3.42Å; D454-L457 PolarHBondContact O-N 3.45Å; D454-L457 PolarHBondContact OD1-N 2.98Å; D454-L457 WeakPolarHBondContact OD2-CB 3.19Å; D454-A458 PolarHBondContact O-N 3.32Å; D454-R483 IonicContact OD1-NH2 3.71Å; D454-R483 PolarHBondContact OD1-NH2 2.94Å; D454-R483 IonicContact OD2-CZ 2.64Å; D454-R483 IonicContact OD2-NE 3.96Å; D454-R483 PolarHBondContact OD2-NE 3.2Å; D454-R483 IonicContact OD2-NH2 2.84Å; D454-R483 PolarHBondContact OD2-NH2 3.49Å
455P96.1Very high97Very high75 Ų7550.6 Ų50.649%0.48726%0.255SS..Hα-helixtrans-61-28.2-173.822.3-33.8000113A458 M459P455-A458 PolarHBondContact O-N 3.37Å; P455-M459 VanDerWaalsContact O-CG 3.26Å; P455-M459 WeakPolarHBondContact O-CG 3.34Å; P455-M459 PolarHBondContact O-N 3.5Å
456K95.7Very high97Very high144 Ų14450.5 Ų50.563%0.62625%0.254SS*.Hα-helixtrans-64.4-46.8175.6-177.4178.1178.9178.10110.8D454 E460 L487D454-K456 PolarHBondContact O-N 2.88Å; D454-K456 VanDerWaalsContact O-N 3.15Å; K456-E460 PolarHBondContact O-N 2.78Å; K456-L487 HydrophobicContact CG-CD2 4.16Å
457L97.6Very high97.1Very high5 Ų546.2 Ų46.23%0.02623%0.232CC..Hα-helixtrans-66.5-41.8175.2-17861.6000111.4L450 D454 M459 E460 V461 L473 R483 I486 L487L450-L457 HydrophobicContact CD2-CD2 3.92Å; L450-L457 HydrophobicContact CD2-CG 4.43Å; D454-L457 HydrophobicContact CB-CB 4.07Å; D454-L457 VanDerWaalsContact CG-CB 3.42Å; D454-L457 PolarHBondContact O-N 3.45Å; D454-L457 PolarHBondContact OD1-N 2.98Å; D454-L457 WeakPolarHBondContact OD2-CB 3.19Å; L457-M459 VanDerWaalsContact C-N 3.29Å; L457-M459 PolarHBondContact O-N 3.32Å; L457-E460 PolarHBondContact O-N 3.46Å; L457-V461 HydrophobicContact CD1-CG2 3.94Å; L457-V461 HydrophobicContact CG-CG2 4.04Å; L457-V461 WeakPolarHBondContact O-CB 3.47Å; L457-V461 VanDerWaalsContact O-CG2 3.27Å; L457-V461 WeakPolarHBondContact O-CG2 3.17Å; L457-V461 PolarHBondContact O-N 3.06Å; L457-L473 HydrophobicContact CD2-CD1 3.95Å; L457-L473 HydrophobicContact CD2-CD2 3.94Å; L457-R483 HydrophobicContact CD1-CG 4.38Å; L457-R483 HydrophobicContact CD2-CB 4.45Å; L457-R483 HydrophobicContact CD2-CG 4.06Å; L457-I486 HydrophobicContact CD1-CB 4.03Å; L457-I486 HydrophobicContact CD1-CD1 3.95Å; L457-I486 HydrophobicContact CD1-CG2 3.8Å; L457-L487 HydrophobicContact CD1-CD2 4.36Å; L457-L487 HydrophobicContact CD1-CG 4.46Å
458A97.1Very high97.1Very high0 Ų045.1 Ų45.10%023%0.226CC..Hα-helixtrans-56.6-42.617900000112.6L450 F451 D454 P455 V461 Y462L450-A458 HydrophobicContact CB-CB 3.79Å; F451-A458 HydrophobicContact CB-CB 4.2Å; F451-A458 HydrophobicContact CD1-CB 3.61Å; F451-A458 HydrophobicContact CD2-CB 3.95Å; F451-A458 HydrophobicContact CE1-CB 3.87Å; F451-A458 HydrophobicContact CE2-CB 4.2Å; F451-A458 HydrophobicContact CG-CB 3.64Å; F451-A458 HydrophobicContact CZ-CB 4.15Å; D454-A458 PolarHBondContact O-N 3.32Å; P455-A458 PolarHBondContact O-N 3.37Å; A458-V461 PolarHBondContact O-N 3.44Å; A458-Y462 WeakPolarHBondContact O-CB 3.33Å; A458-Y462 PolarHBondContact O-N 2.94Å
459M94.9Very high97.2Very high52 Ų5240.7 Ų40.726%0.25620%0.197SC..Hα-helixtrans-60.1-48.7176.6-75.9-63-6300112.1F451 P455 L457 F463F451-M459 HydrophobicContact CE1-CG 4.19Å; F451-M459 HydrophobicContact CE1-SD 3.74Å; F451-M459 HydrophobicContact CZ-SD 4.2Å; P455-M459 VanDerWaalsContact O-CG 3.26Å; P455-M459 WeakPolarHBondContact O-CG 3.34Å; P455-M459 PolarHBondContact O-N 3.5Å; L457-M459 VanDerWaalsContact C-N 3.29Å; L457-M459 PolarHBondContact O-N 3.32Å; M459-F463 HydrophobicContact CE-CD2 3.54Å; M459-F463 HydrophobicContact CE-CE2 3.78Å; M459-F463 HydrophobicContact CE-CG 4.47Å; M459-F463 WeakPolarHBondContact O-CB 3.42Å; M459-F463 PolarHBondContact O-N 2.76Å; M459-F463 HydrophobicContact SD-CD2 3.72Å; M459-F463 HydrophobicContact SD-CE2 3.64Å
460E96.5Very high97.3Very high40 Ų4034.2 Ų34.219%0.18717%0.173CC..Hα-helixtrans-66.6-38.3177.7-74.2-64.9139.900112.2K456 L457 G464 I486 L487 Q489 F510K456-E460 PolarHBondContact O-N 2.78Å; L457-E460 PolarHBondContact O-N 3.46Å; E460-G464 CarbonylContact O-C 3.59Å; E460-G464 WeakPolarHBondContact O-CA 3.17Å; E460-G464 PolarHBondContact O-N 2.64Å; E460-I486 HydrophobicContact CB-CG2 3.94Å; E460-L487 HydrophobicContact CB-CD2 4.42Å; E460-L487 HydrophobicContact CG-CD2 3.96Å; E460-Q489 PolarHBondContact OE2-NE2 2.89Å; E460-F510 WeakPolarHBondContact OE1-CD2 3.5Å; E460-F510 WeakPolarHBondContact OE1-CE2 3.15Å
461V97.6Very high97.3Very high0 Ų033.8 Ų33.80%017%0.17CC..Hα-helixtrans-66.9-40.2179.6171.60000111.6R238 I447 L450 L457 A458 Q470 L473 I486R238-V461 WeakPolarHBondContact CD-O 3.42Å; I447-V461 HydrophobicContact CD1-CB 4.45Å; I447-V461 HydrophobicContact CD1-CG1 3.36Å; L450-V461 HydrophobicContact CD1-CG1 4.4Å; L450-V461 HydrophobicContact CD1-CG2 4.49Å; L457-V461 HydrophobicContact CD1-CG2 3.94Å; L457-V461 HydrophobicContact CG-CG2 4.04Å; L457-V461 WeakPolarHBondContact O-CB 3.47Å; L457-V461 VanDerWaalsContact O-CG2 3.27Å; L457-V461 WeakPolarHBondContact O-CG2 3.17Å; L457-V461 PolarHBondContact O-N 3.06Å; A458-V461 PolarHBondContact O-N 3.44Å; V461-Q470 HydrophobicContact CG1-CG 4.39Å; V461-Q470 HydrophobicContact CG2-CG 4.3Å; V461-Q470 PolarHBondContact O-NE2 3.29Å; V461-L473 HydrophobicContact CG2-CD2 4.37Å; V461-I486 HydrophobicContact CG2-CD1 4.24Å; V461-I486 HydrophobicContact CG2-CG2 4.39Å
462Y96.2Very high97.4Very high49 Ų4930.4 Ų30.419%0.19216%0.156CC..Hα-helixtrans-88.3-46.1-174.5-172.4-107.2000113.9R238 F239 I447 A458R238-Y462 HydrophobicContact CB-CD2 3.86Å; R238-Y462 HydrophobicContact CB-CE2 4.24Å; R238-Y462 WeakPolarHBondContact CB-O 3.49Å; F239-Y462 HydrophobicContact CB-CD1 4.27Å; F239-Y462 HydrophobicContact CB-CE1 3.97Å; F239-Y462 AromaticContact CD2-CE1 3.79Å; F239-Y462 HydrophobicContact CD2-CE1 3.79Å; F239-Y462 HydrophobicContact CG-CE1 4.32Å; F239-Y462 PolarHBondContact N-O 3.36Å; I447-Y462 HydrophobicContact CG2-CD2 3.97Å; I447-Y462 HydrophobicContact CG2-CG 4.27Å; A458-Y462 WeakPolarHBondContact O-CB 3.33Å; A458-Y462 PolarHBondContact O-N 2.94Å
463F95.5Very high97.4Very high14 Ų1424.5 Ų24.56%0.06112%0.124CC..Hα-helixtrans-96.2-23.5-176.6-64.8-74.9000113.5F239 F451 M459 F510F239-F463 HydrophobicContact CB-CD1 3.83Å; F239-F463 HydrophobicContact CB-CE1 4.24Å; F239-F463 HydrophobicContact CD1-CD1 4.09Å; F239-F463 HydrophobicContact CD1-CE1 4.31Å; F239-F463 HydrophobicContact CD2-CD1 4.18Å; F239-F463 AromaticContact CD2-CE1 3.75Å; F239-F463 HydrophobicContact CD2-CE1 3.75Å; F239-F463 HydrophobicContact CE2-CE1 4.14Å; F239-F463 AromaticContact CG-CD1 3.77Å; F239-F463 HydrophobicContact CG-CD1 3.77Å; F239-F463 AromaticContact CG-CE1 3.84Å; F239-F463 HydrophobicContact CG-CE1 3.84Å; F451-F463 HydrophobicContact CZ-CE2 4.28Å; M459-F463 HydrophobicContact CE-CD2 3.54Å; M459-F463 HydrophobicContact CE-CE2 3.78Å; M459-F463 HydrophobicContact CE-CG 4.47Å; M459-F463 WeakPolarHBondContact O-CB 3.42Å; M459-F463 PolarHBondContact O-N 2.76Å; M459-F463 HydrophobicContact SD-CD2 3.72Å; M459-F463 HydrophobicContact SD-CE2 3.64Å; F463-F510 HydrophobicContact CB-CB 4.1Å; F463-F510 HydrophobicContact CB-CD1 4.33Å; F463-F510 HydrophobicContact CB-CG 4.26Å; F463-F510 WeakPolarHBondContact O-CD1 3.25Å; F463-F510 WeakPolarHBondContact O-CE1 3.43Å
464G96.1Very high97.4Very high0 Ų022.1 Ų22.10%011%0.11CC..SBendtrans-83.4-173.7177.800000113.9T237 E460 C466T237-G464 WeakPolarHBondContact CB-O 3.42Å; T237-G464 VanDerWaalsContact CG2-O 3.29Å; T237-G464 WeakPolarHBondContact CG2-O 3.48Å; E460-G464 CarbonylContact O-C 3.59Å; E460-G464 WeakPolarHBondContact O-CA 3.17Å; E460-G464 PolarHBondContact O-N 2.64Å; G464-C466 PolarHBondContact O-N 2.97Å
465P97.9Very high97.4Very high0 Ų022.1 Ų22.10%012%0.117CC..BIsolated β-bridgetrans-52.6133.7173.9-20.126000111.3M66 M233 S467 Q470 W490M66-P465 HydrophobicContact SD-CB 3.7Å; M233-P465 HydrophobicContact CB-CB 4.26Å; M233-P465 HydrophobicContact CB-CG 3.97Å; M233-P465 HydrophobicContact CE-CB 4.44Å; M233-P465 HydrophobicContact CE-CG 3.75Å; M233-P465 HydrophobicContact CG-CB 4.45Å; M233-P465 HydrophobicContact CG-CG 4.37Å; M233-P465 WeakPolarHBondContact O-CG 3.29Å; P465-S467 PolarHBondContact O-N 2.83Å; P465-Q470 PolarHBondContact O-NE2 3Å; P465-W490 HydrophobicContact CG-CZ2 3.63Å
466C98.5Very high97.4Very high0 Ų021.5 Ų21.50%011%0.113CC..  trans-77.162.7168.8-1640000110.6M66 V236 I431 G464 Q470M66-C466 WeakPolarHBondContact CE-O 3.29Å; V236-C466 HydrophobicContact CG1-CB 4.41Å; V236-C466 VanDerWaalsContact O-CB 3.29Å; V236-C466 WeakPolarHBondContact O-CB 3.49Å; V236-C466 PolarHBondContact O-N 3.32Å; I431-C466 HydrophobicContact CD1-CB 3.55Å; I431-C466 HydrophobicContact CG1-CB 4.1Å; G464-C466 PolarHBondContact O-N 2.97Å; C466-Q470 PolarHBondContact SG-OE1 2.61Å
467S98.7Very high97.5Very high0 Ų016.5 Ų16.50%010%0.102CC..  trans-67.9149.4-175.948.80000112.1E65 P465 Y469 Q470 Q489E65-S467 WeakPolarHBondContact O-CB 3.49Å; P465-S467 PolarHBondContact O-N 2.83Å; S467-Y469 PolarHBondContact O-N 3.34Å; S467-Y469 WeakPolarHBondContact OG-CD2 3.48Å; S467-Q470 WeakPolarHBondContact O-CB 3.49Å; S467-Q470 WeakPolarHBondContact O-CG 3.39Å; S467-Q470 PolarHBondContact O-N 3.2Å; S467-Q470 VanDerWaalsContact O-N 3.08Å; S467-Q489 VanDerWaalsContact CB-OE1 3.25Å; S467-Q489 PolarHBondContact OG-OE1 3.05Å
468P98.8Very high97.5Very high0 Ų022.1 Ų22.10%013%0.128CC..G310 helixtrans-50.4-35.9-176.9-34.141.1000114.5E65 C68 P70 P380 Q470 F471E65-P468 WeakPolarHBondContact O-CD 3.46Å; C68-P468 WeakPolarHBondContact O-CB 3.26Å; C68-P468 WeakPolarHBondContact O-CG 3.42Å; P70-P468 HydrophobicContact CB-CB 4.29Å; P70-P468 VanDerWaalsContact CB-O 3.24Å; P70-P468 WeakPolarHBondContact CB-O 3.42Å; P70-P468 HydrophobicContact CG-CB 3.92Å; P70-P468 WeakPolarHBondContact CG-O 3.37Å; P380-P468 HydrophobicContact CB-CB 3.85Å; P380-P468 HydrophobicContact CB-CG 3.74Å; P380-P468 HydrophobicContact CG-CG 3.93Å; P468-Q470 PolarHBondContact O-N 3.35Å; P468-F471 PolarHBondContact O-N 3.1Å
469Y98.8Very high97.6Very high0 Ų025.5 Ų25.50%014%0.141CC..G310 helixtrans-48.8-34.4179.4-44.2-49.6000113.1E65 C68 P70 P73 S467 F471 R472 L473 W479 A485 I486 Q489E65-Y469 VanDerWaalsContact CD-OH 3.32Å; E65-Y469 VanDerWaalsContact OE2-CE2 3.27Å; E65-Y469 WeakPolarHBondContact OE2-CE2 3.4Å; E65-Y469 VanDerWaalsContact OE2-CZ 3.31Å; E65-Y469 PolarHBondContact OE2-OH 3.42Å; C68-Y469 WeakPolarHBondContact SG-CE1 3.37Å; C68-Y469 VanDerWaalsContact SG-CZ 3.58Å; C68-Y469 PolarHBondContact SG-OH 3.14Å; P70-Y469 WeakPolarHBondContact O-CD1 3.41Å; P73-Y469 HydrophobicContact CB-CE1 4.08Å; P73-Y469 HydrophobicContact CG-CE1 3.76Å; S467-Y469 PolarHBondContact O-N 3.34Å; S467-Y469 WeakPolarHBondContact OG-CD2 3.48Å; Y469-F471 PolarHBondContact O-N 2.78Å; Y469-R472 CarbonylContact O-C 3.28Å; Y469-R472 PolarHBondContact O-N 2.8Å; Y469-L473 PolarHBondContact O-N 2.96Å; Y469-W479 HydrophobicContact CD1-CZ3 4.18Å; Y469-A485 HydrophobicContact CD1-CB 3.85Å; Y469-A485 HydrophobicContact CD2-CB 3.92Å; Y469-A485 HydrophobicContact CE1-CB 4.16Å; Y469-A485 HydrophobicContact CE2-CB 4.22Å; Y469-A485 HydrophobicContact CG-CB 3.74Å; Y469-I486 HydrophobicContact CD2-CG1 4.22Å; Y469-I486 HydrophobicContact CG-CG1 4.39Å; Y469-Q489 HydrophobicContact CE2-CB 4.44Å
470Q98.6Very high97.7Very high0 Ų029 Ų290%017%0.167CC..G310 helixtrans-59.3-30.2179.6-61.3-174.111.400113V461 P465 C466 S467 P468 R472 L473 I486V461-Q470 HydrophobicContact CG1-CG 4.39Å; V461-Q470 HydrophobicContact CG2-CG 4.3Å; V461-Q470 PolarHBondContact O-NE2 3.29Å; P465-Q470 PolarHBondContact O-NE2 3Å; C466-Q470 PolarHBondContact SG-OE1 2.61Å; S467-Q470 WeakPolarHBondContact O-CB 3.49Å; S467-Q470 WeakPolarHBondContact O-CG 3.39Å; S467-Q470 PolarHBondContact O-N 3.2Å; S467-Q470 VanDerWaalsContact O-N 3.08Å; P468-Q470 PolarHBondContact O-N 3.35Å; Q470-R472 VanDerWaalsContact C-N 3.31Å; Q470-R472 PolarHBondContact O-N 2.79Å; Q470-L473 VanDerWaalsContact O-CB 3.29Å; Q470-L473 WeakPolarHBondContact O-CB 3.49Å; Q470-L473 PolarHBondContact O-N 3.27Å; Q470-I486 HydrophobicContact CG-CD1 3.96Å; Q470-I486 HydrophobicContact CG-CG1 4.34Å
471F98.6Very high97.8Very high0 Ų028 Ų280%017%0.169CC..G310 helixtrans-84.2-4.3-176.6-57.6-66.6000113.7L384 R387 Y430 M434 P468 Y469L384-F471 HydrophobicContact CD2-CD1 4.5Å; R387-F471 PolarHBondContact NH1-O 3.46Å; R387-F471 PolarHBondContact NH2-O 3.47Å; Y430-F471 HydrophobicContact CE1-CE2 4.4Å; M434-F471 HydrophobicContact CB-CD1 4.29Å; M434-F471 HydrophobicContact CB-CE1 3.49Å; M434-F471 VanDerWaalsContact CB-CE1 3.49Å; M434-F471 HydrophobicContact CB-CE2 4.21Å; M434-F471 HydrophobicContact CB-CZ 3.44Å; M434-F471 VanDerWaalsContact CB-CZ 3.44Å; M434-F471 HydrophobicContact CE-CD1 4.36Å; M434-F471 HydrophobicContact CE-CD2 3.59Å; M434-F471 HydrophobicContact CE-CE1 4.42Å; M434-F471 HydrophobicContact CE-CE2 3.65Å; M434-F471 HydrophobicContact CE-CG 3.97Å; M434-F471 HydrophobicContact CE-CZ 4.08Å; M434-F471 HydrophobicContact CG-CE1 4.42Å; M434-F471 HydrophobicContact CG-CE2 4.29Å; M434-F471 HydrophobicContact CG-CZ 3.95Å; P468-F471 PolarHBondContact O-N 3.1Å; Y469-F471 PolarHBondContact O-N 2.78Å
472R98.7Very high97.9Very high4 Ų428.1 Ų28.12%0.01517%0.169CC..G310 helixtrans-122.326.5166.2-70.9-170179-109.96.3111.4E23 P70 D71 D383 R387 Y469 Q470 G477 Q478 W479E23-R472 IonicContact OE1-CZ 3.24Å; E23-R472 IonicContact OE1-NH1 3.46Å; E23-R472 IonicContact OE1-NH2 3.5Å; E23-R472 IonicContact OE2-CZ 3.17Å; E23-R472 IonicContact OE2-NH1 2.71Å; E23-R472 PolarHBondContact OE2-NH1 2.8Å; E23-R472 IonicContact OE2-NH2 2.97Å; E23-R472 PolarHBondContact OE2-NH2 2.93Å; P70-R472 HydrophobicContact CB-CB 4Å; P70-R472 HydrophobicContact CB-CG 3.7Å; P70-R472 HydrophobicContact CG-CG 4.46Å; D71-R472 IonicContact OD1-NE 3.64Å; D383-R472 IonicContact OD1-CZ 2.71Å; D383-R472 IonicContact OD1-NE 3.93Å; D383-R472 IonicContact OD1-NH2 3.94Å; D383-R472 PolarHBondContact OD1-NH2 2.84Å; D383-R472 IonicContact OD2-NE 3.35Å; D383-R472 IonicContact OD2-NH2 2.65Å; R387-R472 VanDerWaalsContact CD-NH2 3.28Å; Y469-R472 CarbonylContact O-C 3.28Å; Y469-R472 PolarHBondContact O-N 2.8Å; Q470-R472 VanDerWaalsContact C-N 3.31Å; Q470-R472 PolarHBondContact O-N 2.79Å; R472-G477 WeakPolarHBondContact CD-O 3.36Å; R472-G477 PolarHBondContact NH1-O 3.35Å; R472-Q478 CarbonylContact O-C 3.53Å; R472-Q478 VanDerWaalsContact O-CA 3.28Å; R472-Q478 WeakPolarHBondContact O-CA 3.28Å; R472-W479 HydrophobicContact CB-CB 4.2Å; R472-W479 PolarHBondContact O-N 2.87Å
473L98.5Very high98Very high22 Ų2231 Ų3112%0.11518%0.18CC..SBendtrans-77.3-37.3177-17962.4000112.5P445 L450 L457 V461 Y469 Q470 A482 R483 I486P445-L473 HydrophobicContact CB-CD2 4.44Å; L450-L473 HydrophobicContact CD1-CD2 4.08Å; L450-L473 HydrophobicContact CD2-CD2 4.39Å; L457-L473 HydrophobicContact CD2-CD1 3.95Å; L457-L473 HydrophobicContact CD2-CD2 3.94Å; V461-L473 HydrophobicContact CG2-CD2 4.37Å; Y469-L473 PolarHBondContact O-N 2.96Å; Q470-L473 VanDerWaalsContact O-CB 3.29Å; Q470-L473 WeakPolarHBondContact O-CB 3.49Å; Q470-L473 PolarHBondContact O-N 3.27Å; L473-A482 HydrophobicContact CD1-CB 4.14Å; L473-R483 HydrophobicContact CD1-CB 4.35Å; L473-I486 HydrophobicContact CD1-CD1 4.27Å; L473-I486 HydrophobicContact CD2-CD1 4.31Å
474V98Very high98.1Very high30 Ų3035.4 Ų35.418%0.18220%0.204CC..SBendtrans-138.7166.3-178.6-610000110.5
475G97.2Very high98.3Very high29 Ų2935.5 Ų35.530%0.29921%0.205SC..SBendtrans79.5-170.3172.900000114.4G442 G477 Q478G442-G475 WeakPolarHBondContact O-CA 3.4Å; G475-G477 PolarHBondContact O-N 2.99Å; G475-Q478 WeakPolarHBondContact O-CB 3.29Å; G475-Q478 PolarHBondContact O-N 2.96Å
476P96.7Very high98.3Very high63 Ų6335.5 Ų35.541%0.40921%0.205SC..THydrogen-bonded Turntrans-57.3131.2178.3-24.434.7000112.4R387 I441R387-P476 PolarHBondContact NH2-O 3Å; I441-P476 VanDerWaalsContact O-CD 3.29Å; I441-P476 WeakPolarHBondContact O-CD 3.38Å; I441-P476 WeakPolarHBondContact O-CG 3.29Å
477G97Very high98.3Very high39 Ų3937.2 Ų37.240%0.40221%0.214SC..THydrogen-bonded Turntrans75.918.9-178.100000114.6R472 G475R472-G477 WeakPolarHBondContact CD-O 3.36Å; R472-G477 PolarHBondContact NH1-O 3.35Å; G475-G477 PolarHBondContact O-N 2.99Å
478Q97.7Very high98.2Very high122 Ų12238.8 Ų38.857%0.5722%0.223SC*.  trans-56.1145.8173.966.7178.118.400112.4R472 G475R472-Q478 CarbonylContact O-C 3.53Å; R472-Q478 VanDerWaalsContact O-CA 3.28Å; R472-Q478 WeakPolarHBondContact O-CA 3.28Å; G475-Q478 WeakPolarHBondContact O-CB 3.29Å; G475-Q478 PolarHBondContact O-N 2.96Å
479W98.7Very high98.2Very high71 Ų7138.8 Ų38.827%0.26922%0.223SC..  trans-109.4121178.1175.551000110.2P70 D71 P73 Y469 R472 G481 A482 A485P70-W479 VanDerWaalsContact O-CE3 3.3Å; D71-W479 HydrophobicContact CB-CB 3.8Å; D71-W479 HydrophobicContact CB-CD2 4.03Å; D71-W479 HydrophobicContact CB-CE3 4.46Å; D71-W479 HydrophobicContact CB-CG 3.71Å; P73-W479 HydrophobicContact CG-CH2 3.67Å; P73-W479 HydrophobicContact CG-CZ3 4.16Å; Y469-W479 HydrophobicContact CD1-CZ3 4.18Å; R472-W479 HydrophobicContact CB-CB 4.2Å; R472-W479 PolarHBondContact O-N 2.87Å; W479-G481 PolarHBondContact O-N 3.33Å; W479-A482 HydrophobicContact CB-CB 4.48Å; W479-A482 VanDerWaalsContact CE3-CA 3.48Å; W479-A482 HydrophobicContact CE3-CB 3.97Å; W479-A482 WeakPolarHBondContact O-CB 3.27Å; W479-A482 PolarHBondContact O-N 3.35Å; W479-A485 HydrophobicContact CH2-CB 3.97Å; W479-A485 HydrophobicContact CZ3-CB 3.59Å
480P97.9Very high98.2Very high125 Ų12539.2 Ų39.281%0.81223%0.225SC*.THydrogen-bonded Turntrans-56.3-27.4-179.7-28.235.6000114.4A482P480-A482 VanDerWaalsContact C-N 3.32Å; P480-A482 PolarHBondContact O-N 2.82Å
481G98.5Very high98.1Very high21 Ų2142.2 Ų42.222%0.21624%0.241CC..THydrogen-bonded Turntrans-77.3-10.4177.200000115W479 R483 N484 A485W479-G481 PolarHBondContact O-N 3.33Å; G481-R483 PolarHBondContact O-N 3.02Å; G481-N484 PolarHBondContact O-N 2.94Å; G481-N484 VanDerWaalsContact O-N 3.15Å; G481-A485 WeakPolarHBondContact O-CB 3.13Å; G481-A485 PolarHBondContact O-N 3.17Å
482A98.8Very high98.1Very high1 Ų143.2 Ų43.21%0.00824%0.244CC..Hα-helixtrans-58.6-46.2-169.800000112.8L473 W479 P480 N484 A485 I486L473-A482 HydrophobicContact CD1-CB 4.14Å; W479-A482 HydrophobicContact CB-CB 4.48Å; W479-A482 VanDerWaalsContact CE3-CA 3.48Å; W479-A482 HydrophobicContact CE3-CB 3.97Å; W479-A482 WeakPolarHBondContact O-CB 3.27Å; W479-A482 PolarHBondContact O-N 3.35Å; P480-A482 VanDerWaalsContact C-N 3.32Å; P480-A482 PolarHBondContact O-N 2.82Å; A482-N484 PolarHBondContact O-N 3.38Å; A482-A485 PolarHBondContact O-N 2.88Å; A482-I486 VanDerWaalsContact O-CG1 3.29Å; A482-I486 WeakPolarHBondContact O-CG1 3.47Å; A482-I486 PolarHBondContact O-N 3.15Å
483R98.5Very high98Very high111 Ų11143 Ų4342%0.41924%0.244SC..Hα-helixtrans-56.8-49.6177176.7179.1-169-82.2-4.7111.8D454 L457 L473 G481 A485 I486 L487D454-R483 IonicContact OD1-NH2 3.71Å; D454-R483 PolarHBondContact OD1-NH2 2.94Å; D454-R483 IonicContact OD2-CZ 2.64Å; D454-R483 IonicContact OD2-NE 3.96Å; D454-R483 PolarHBondContact OD2-NE 3.2Å; D454-R483 IonicContact OD2-NH2 2.84Å; D454-R483 PolarHBondContact OD2-NH2 3.49Å; L457-R483 HydrophobicContact CD1-CG 4.38Å; L457-R483 HydrophobicContact CD2-CB 4.45Å; L457-R483 HydrophobicContact CD2-CG 4.06Å; L473-R483 HydrophobicContact CD1-CB 4.35Å; G481-R483 PolarHBondContact O-N 3.02Å; R483-A485 VanDerWaalsContact C-N 3.35Å; R483-I486 PolarHBondContact O-N 3.29Å; R483-L487 HydrophobicContact CG-CD1 4.26Å; R483-L487 WeakPolarHBondContact O-CG 3.47Å; R483-L487 PolarHBondContact O-N 3.28Å; R483-L487 VanDerWaalsContact O-N 3.17Å
484N98.7Very high97.9Very high106 Ų10642.7 Ų42.757%0.56724%0.242SC*.Hα-helixtrans-64.9-41.9-179.3-176.364.6000111G481 A482 I486 L487 T488G481-N484 PolarHBondContact O-N 2.94Å; G481-N484 VanDerWaalsContact O-N 3.15Å; A482-N484 PolarHBondContact O-N 3.38Å; N484-I486 PolarHBondContact O-N 3.2Å; N484-L487 PolarHBondContact O-N 3.08Å; N484-T488 WeakPolarHBondContact O-CB 3.43Å; N484-T488 WeakPolarHBondContact O-CG2 3.41Å; N484-T488 PolarHBondContact O-N 3.06Å; N484-T488 VanDerWaalsContact O-N 3.08Å; N484-T488 PolarHBondContact O-OG1 2.62Å
485A98.8Very high97.8Very high2 Ų246.6 Ų46.62%0.01726%0.257CS..Hα-helixtrans-59.3-45.4177.800000112Y469 W479 G481 A482 R483 L487 T488 Q489 R492Y469-A485 HydrophobicContact CD1-CB 3.85Å; Y469-A485 HydrophobicContact CD2-CB 3.92Å; Y469-A485 HydrophobicContact CE1-CB 4.16Å; Y469-A485 HydrophobicContact CE2-CB 4.22Å; Y469-A485 HydrophobicContact CG-CB 3.74Å; W479-A485 HydrophobicContact CH2-CB 3.97Å; W479-A485 HydrophobicContact CZ3-CB 3.59Å; G481-A485 WeakPolarHBondContact O-CB 3.13Å; G481-A485 PolarHBondContact O-N 3.17Å; A482-A485 PolarHBondContact O-N 2.88Å; R483-A485 VanDerWaalsContact C-N 3.35Å; A485-L487 PolarHBondContact O-N 3.17Å; A485-T488 PolarHBondContact O-N 3.34Å; A485-T488 PolarHBondContact O-OG1 3.28Å; A485-Q489 PolarHBondContact O-N 3.43Å; A485-R492 PolarHBondContact O-NH2 2.91Å
486I98.7Very high97.8Very high0 Ų046.8 Ų46.80%025%0.253CS..Hα-helixtrans-59.2-49.9176.2-65.5161.9000110.6L457 E460 V461 Y469 Q470 L473 A482 R483 N484 T488 Q489L457-I486 HydrophobicContact CD1-CB 4.03Å; L457-I486 HydrophobicContact CD1-CD1 3.95Å; L457-I486 HydrophobicContact CD1-CG2 3.8Å; E460-I486 HydrophobicContact CB-CG2 3.94Å; V461-I486 HydrophobicContact CG2-CD1 4.24Å; V461-I486 HydrophobicContact CG2-CG2 4.39Å; Y469-I486 HydrophobicContact CD2-CG1 4.22Å; Y469-I486 HydrophobicContact CG-CG1 4.39Å; Q470-I486 HydrophobicContact CG-CD1 3.96Å; Q470-I486 HydrophobicContact CG-CG1 4.34Å; L473-I486 HydrophobicContact CD1-CD1 4.27Å; L473-I486 HydrophobicContact CD2-CD1 4.31Å; A482-I486 VanDerWaalsContact O-CG1 3.29Å; A482-I486 WeakPolarHBondContact O-CG1 3.47Å; A482-I486 PolarHBondContact O-N 3.15Å; R483-I486 PolarHBondContact O-N 3.29Å; N484-I486 PolarHBondContact O-N 3.2Å; I486-T488 PolarHBondContact O-N 3.38Å; I486-Q489 VanDerWaalsContact O-CD 3.28Å; I486-Q489 WeakPolarHBondContact O-CG 3.49Å; I486-Q489 PolarHBondContact O-N 3.43Å; I486-Q489 PolarHBondContact O-NE2 3.46Å
487L98.1Very high97.7Very high36 Ų3648.6 Ų48.619%0.18826%0.257CS..Hα-helixtrans-69.3-16.5-175.8-65.3-179.7000114.2K456 L457 E460 R483 N484 A485K456-L487 HydrophobicContact CG-CD2 4.16Å; L457-L487 HydrophobicContact CD1-CD2 4.36Å; L457-L487 HydrophobicContact CD1-CG 4.46Å; E460-L487 HydrophobicContact CB-CD2 4.42Å; E460-L487 HydrophobicContact CG-CD2 3.96Å; R483-L487 HydrophobicContact CG-CD1 4.26Å; R483-L487 WeakPolarHBondContact O-CG 3.47Å; R483-L487 PolarHBondContact O-N 3.28Å; R483-L487 VanDerWaalsContact O-N 3.17Å; N484-L487 PolarHBondContact O-N 3.08Å; A485-L487 PolarHBondContact O-N 3.17Å
488T98Very high97.5Very high32 Ų3249.4 Ų49.420%0.19625%0.25CS..THydrogen-bonded Turntrans-113.97.3-178.154.90000113.3N484 A485 I486 W490 D491 R492N484-T488 WeakPolarHBondContact O-CB 3.43Å; N484-T488 WeakPolarHBondContact O-CG2 3.41Å; N484-T488 PolarHBondContact O-N 3.06Å; N484-T488 VanDerWaalsContact O-N 3.08Å; N484-T488 PolarHBondContact O-OG1 2.62Å; A485-T488 PolarHBondContact O-N 3.34Å; A485-T488 PolarHBondContact O-OG1 3.28Å; I486-T488 PolarHBondContact O-N 3.38Å; T488-W490 VanDerWaalsContact C-N 3.29Å; T488-W490 PolarHBondContact O-N 3.01Å; T488-D491 WeakPolarHBondContact O-CB 3.43Å; T488-D491 PolarHBondContact O-N 2.99Å; T488-R492 PolarHBondContact O-N 3.26Å; T488-R492 VanDerWaalsContact O-N 3.15Å; T488-R492 PolarHBondContact OG1-NH1 3.25Å
489Q98.4Very high97.3Very high0 Ų050 Ų500%026%0.262CS..Hα-helixtrans-58.8-38-178.368.1-166.8-23.900113.1E65 M233 E460 S467 Y469 A485 I486 S493E65-Q489 HydrophobicContact CG-CB 4.36Å; M233-Q489 HydrophobicContact CE-CG 4.33Å; E460-Q489 PolarHBondContact OE2-NE2 2.89Å; S467-Q489 VanDerWaalsContact CB-OE1 3.25Å; S467-Q489 PolarHBondContact OG-OE1 3.05Å; Y469-Q489 HydrophobicContact CE2-CB 4.44Å; A485-Q489 PolarHBondContact O-N 3.43Å; I486-Q489 VanDerWaalsContact O-CD 3.28Å; I486-Q489 WeakPolarHBondContact O-CG 3.49Å; I486-Q489 PolarHBondContact O-N 3.43Å; I486-Q489 PolarHBondContact O-NE2 3.46Å; Q489-S493 WeakPolarHBondContact O-CB 2.95Å; Q489-S493 PolarHBondContact O-N 2.85Å; Q489-S493 PolarHBondContact O-OG 2.94Å
490W97.9Very high97.1Very high10 Ų1056 Ų564%0.03829%0.285CS..Hα-helixtrans-71.6-28.9175.2-70.4111.1000112.9Y229 M233 L234 P465 T488 S493 L494 K507 P508 F510Y229-W490 HydrophobicContact CD1-CE3 4.19Å; Y229-W490 HydrophobicContact CD1-CH2 4.28Å; Y229-W490 AromaticContact CD1-CZ3 3.53Å; Y229-W490 HydrophobicContact CD1-CZ3 3.53Å; Y229-W490 HydrophobicContact CE1-CE3 4.43Å; Y229-W490 HydrophobicContact CE1-CZ3 4.14Å; Y229-W490 HydrophobicContact CG-CH2 4.28Å; Y229-W490 AromaticContact CG-CZ3 3.95Å; Y229-W490 HydrophobicContact CG-CZ3 3.95Å; M233-W490 HydrophobicContact CB-CH2 3.71Å; M233-W490 HydrophobicContact CB-CZ2 4.18Å; M233-W490 HydrophobicContact CB-CZ3 4.47Å; M233-W490 HydrophobicContact CE-CD2 3.93Å; M233-W490 HydrophobicContact CE-CE3 3.84Å; M233-W490 HydrophobicContact CE-CH2 3.74Å; M233-W490 HydrophobicContact CE-CZ2 3.82Å; M233-W490 HydrophobicContact CE-CZ3 3.75Å; M233-W490 HydrophobicContact SD-CH2 4.15Å; M233-W490 HydrophobicContact SD-CZ3 4.05Å; L234-W490 HydrophobicContact CD2-CH2 4.07Å; L234-W490 HydrophobicContact CD2-CZ2 4.39Å; P465-W490 HydrophobicContact CG-CZ2 3.63Å; T488-W490 VanDerWaalsContact C-N 3.29Å; T488-W490 PolarHBondContact O-N 3.01Å; W490-S493 PolarHBondContact O-N 3.15Å; W490-L494 WeakPolarHBondContact O-CB 3.24Å; W490-L494 VanDerWaalsContact O-CG 3.23Å; W490-L494 WeakPolarHBondContact O-CG 3.48Å; W490-L494 PolarHBondContact O-N 3.28Å; W490-K507 HydrophobicContact CB-CD 4.15Å; W490-K507 HydrophobicContact CB-CG 4.19Å; W490-P508 HydrophobicContact CD2-CG 3.83Å; W490-P508 HydrophobicContact CE3-CG 3.86Å; W490-P508 HydrophobicContact CH2-CG 3.56Å; W490-P508 HydrophobicContact CZ2-CB 4.36Å; W490-P508 HydrophobicContact CZ2-CG 3.52Å; W490-P508 HydrophobicContact CZ3-CG 3.73Å; W490-F510 HydrophobicContact CZ2-CZ 4.19Å; W490-F510 AromaticContact NE1-CE2 3.81Å; W490-F510 AromaticContact NE1-CZ 3.63Å
491D96.7Very high96.8Very high62 Ų6255.5 Ų55.533%0.33228%0.279SS..Hα-helixtrans-64.7-51.1174.1-66-54.1000110.4T488 S493 L494 K495 K507T488-D491 WeakPolarHBondContact O-CB 3.43Å; T488-D491 PolarHBondContact O-N 2.99Å; D491-S493 VanDerWaalsContact C-N 3.3Å; D491-S493 PolarHBondContact O-N 3.01Å; D491-L494 PolarHBondContact O-N 3.33Å; D491-K495 VanDerWaalsContact O-CB 3.28Å; D491-K495 WeakPolarHBondContact O-CB 3.19Å; D491-K495 PolarHBondContact O-N 3.47Å; D491-K507 WeakPolarHBondContact OD1-CE 3.34Å; D491-K507 IonicContact OD1-NZ 3.72Å; D491-K507 PolarHBondContact OD1-NZ 3.2Å; D491-K507 IonicContact OD2-NZ 2.66Å; D491-K507 PolarHBondContact OD2-NZ 3.46Å
492R97.9Very high96.5Very high21 Ų2159.7 Ų59.78%0.07930%0.3CS..Hα-helixtrans-62.9-35.6176.7-71.9-169.4-61.5-75-7.1112.8K64 E65 D76 A485 T488 P496K64-R492 WeakPolarHBondContact CE-O 3.37Å; K64-R492 PolarHBondContact NZ-O 2.78Å; E65-R492 VanDerWaalsContact OE1-CB 3.28Å; E65-R492 WeakPolarHBondContact OE1-CB 3.29Å; E65-R492 IonicContact OE1-CZ 3.3Å; E65-R492 IonicContact OE1-NE 2.76Å; E65-R492 PolarHBondContact OE1-NE 3.19Å; E65-R492 IonicContact OE1-NH2 2.87Å; E65-R492 IonicContact OE2-CZ 3.91Å; E65-R492 IonicContact OE2-NE 2.79Å; E65-R492 PolarHBondContact OE2-NE 2.7Å; E65-R492 VanDerWaalsContact OE2-NE 3.17Å; E65-R492 IonicContact OE2-NH2 2.8Å; E65-R492 PolarHBondContact OE2-NH2 2.88Å; D76-R492 WeakPolarHBondContact OD1-CD 3.49Å; D76-R492 VanDerWaalsContact OD1-CG 3.28Å; D76-R492 WeakPolarHBondContact OD1-CG 3.39Å; A485-R492 PolarHBondContact O-NH2 2.91Å; T488-R492 PolarHBondContact O-N 3.26Å; T488-R492 VanDerWaalsContact O-N 3.15Å; T488-R492 PolarHBondContact OG1-NH1 3.25Å; R492-P496 WeakPolarHBondContact O-CD 3.38Å
493S97.8Very high95.8Very high1 Ų162 Ų621%0.00732%0.324CS..Hα-helixtrans-68.1-40.8178.8-59.30000112.5E65 N80 M233 Q489 W490 D491E65-S493 VanDerWaalsContact CG-OG 3.24Å; E65-S493 WeakPolarHBondContact CG-OG 3.37Å; N80-S493 PolarHBondContact ND2-O 2.77Å; N80-S493 WeakPolarHBondContact OD1-CA 3.35Å; N80-S493 PolarHBondContact OD1-O 3.49Å; M233-S493 WeakPolarHBondContact CE-OG 3.28Å; M233-S493 PolarHBondContact SD-OG 3.18Å; M233-S493 VanDerWaalsContact SD-OG 3.37Å; Q489-S493 WeakPolarHBondContact O-CB 2.95Å; Q489-S493 PolarHBondContact O-N 2.85Å; Q489-S493 PolarHBondContact O-OG 2.94Å; W490-S493 PolarHBondContact O-N 3.15Å; D491-S493 VanDerWaalsContact C-N 3.3Å; D491-S493 PolarHBondContact O-N 3.01Å
494L96.8Very high95.2Very high15 Ų1568.1 Ų68.18%0.07935%0.347CS..Hα-helixtrans-86.1-28-175-64.2172.5000113.5Y229 W490 D491 M497 Q498 L505 Q506 K507Y229-L494 HydrophobicContact CD1-CD2 4.38Å; Y229-L494 HydrophobicContact CE1-CD2 4.09Å; W490-L494 WeakPolarHBondContact O-CB 3.24Å; W490-L494 VanDerWaalsContact O-CG 3.23Å; W490-L494 WeakPolarHBondContact O-CG 3.48Å; W490-L494 PolarHBondContact O-N 3.28Å; D491-L494 PolarHBondContact O-N 3.33Å; L494-M497 PolarHBondContact O-N 3.38Å; L494-Q498 PolarHBondContact O-N 3.1Å; L494-Q498 VanDerWaalsContact O-N 3.1Å; L494-L505 HydrophobicContact CB-CD2 3.83Å; L494-L505 HydrophobicContact CD1-CD2 4.3Å; L494-Q506 WeakPolarHBondContact CD1-O 3.31Å; L494-K507 HydrophobicContact CD1-CG 3.9Å
495K95.2Very high94.6Very high112 Ų11266.8 Ų66.849%0.48734%0.34SS..THydrogen-bonded Turntrans-49.7-52.2-179.5-172.2-175.7-171-1770114.4D76 D491 M497 Q498D76-K495 HydrophobicContact CB-CD 3.95Å; D76-K495 IonicContact OD2-NZ 3.22Å; D76-K495 PolarHBondContact OD2-NZ 3.16Å; D491-K495 VanDerWaalsContact O-CB 3.28Å; D491-K495 WeakPolarHBondContact O-CB 3.19Å; D491-K495 PolarHBondContact O-N 3.47Å; K495-M497 PolarHBondContact O-N 3.43Å; K495-Q498 PolarHBondContact O-N 3.15Å
496P96.4Very high94.1Very high32 Ų3274.1 Ų74.121%0.20837%0.374CS..THydrogen-bonded Turntrans-71.1-17.1-179.231.2-39.4000113.4F78 R492F78-P496 WeakPolarHBondContact O-CG 3.28Å; R492-P496 WeakPolarHBondContact O-CD 3.38Å
497M94.9Very high93.7Very high101 Ų10178.7 Ų78.750%0.49839%0.394SS..THydrogen-bonded Turntrans-86.9-28.5179.4-66.3173.453.400112.5N80 L494 K495 T499N80-M497 PolarHBondContact ND2-SD 2.68Å; L494-M497 PolarHBondContact O-N 3.38Å; K495-M497 PolarHBondContact O-N 3.43Å; M497-T499 PolarHBondContact O-N 3.02Å
498Q92.7Very high93.3Very high56 Ų5678.1 Ų78.126%0.26239%0.392SS..  trans-91.961.3-178.6-161.3-170.334.900112.1L494 K495 R500 V501 G503 L505L494-Q498 PolarHBondContact O-N 3.1Å; L494-Q498 VanDerWaalsContact O-N 3.1Å; K495-Q498 PolarHBondContact O-N 3.15Å; Q498-R500 PolarHBondContact O-N 3.41Å; Q498-V501 HydrophobicContact CG-CG2 4.45Å; Q498-G503 PolarHBondContact NE2-O 3.33Å; Q498-L505 HydrophobicContact CB-CD2 3.92Å; Q498-L505 HydrophobicContact CG-CD2 4.11Å
499T93.8Very high92.4Very high134 Ų13480.1 Ų80.182%0.82241%0.406SS*.SBendtrans-75.7-11.5178.4540000113.8M497M497-T499 PolarHBondContact O-N 3.02Å
500R95.1Very high91.1Very high198 Ų19880.9 Ų80.975%0.74741%0.41SS*.SBendtrans-129.6116.4171.7-179.5-176.9170.5-124.20.5110Q498 V502Q498-R500 PolarHBondContact O-N 3.41Å; R500-V502 HydrophobicContact CG-CG2 4.17Å
501V91.6Very high89.4Confident115 Ų11587.3 Ų87.370%0.69744%0.438SS*.  trans-89.9114.1-178.8-175.40000110Q498Q498-V501 HydrophobicContact CG-CG2 4.45Å
502V91.8Very high87.6Confident108 Ų10890.7 Ų90.766%0.65545%0.45SS*.SBendtrans-127.5-45.3171.6-179.20000110.4R500R500-V502 HydrophobicContact CG-CG2 4.17Å
503G83.6Confident85.7Confident50 Ų5092.2 Ų92.252%0.51546%0.458SS..SBendtrans-111176.5177.200000113.5Q498Q498-G503 PolarHBondContact NE2-O 3.33Å
504R86.3Confident83.7Confident239 Ų23998 Ų9890%0.90248%0.48SS*.  trans-72.5144.3172.1-64.3-177.3-177.9-178.10.5110.3Q506R504-Q506 PolarHBondContact O-N 2.92Å
505L85.4Confident81.6Confident78 Ų78100.9 Ų100.941%0.40850%0.495SS..  trans-58.7126.2169.9-77.7168.5000110.1L494 Q498L494-L505 HydrophobicContact CB-CD2 3.83Å; L494-L505 HydrophobicContact CD1-CD2 4.3Å; Q498-L505 HydrophobicContact CB-CD2 3.92Å; Q498-L505 HydrophobicContact CG-CD2 4.11Å
506Q88.6Confident79.9Confident157 Ų157102.9 Ų102.973%0.73450%0.504SS*.  trans-95.5110173.6-66-176.5-13.200108.1Y229 L494 R504Y229-Q506 PolarHBondContact OH-O 2.95Å; L494-Q506 WeakPolarHBondContact CD1-O 3.31Å; R504-Q506 PolarHBondContact O-N 2.92Å
507K91.1Very high78Confident96 Ų96104.2 Ų104.242%0.41751%0.509SS..  trans-90.9151.8169.1-64.9-177.2-179.8-176.60109.2W490 D491 L494 C509W490-K507 HydrophobicContact CB-CD 4.15Å; W490-K507 HydrophobicContact CB-CG 4.19Å; D491-K507 WeakPolarHBondContact OD1-CE 3.34Å; D491-K507 IonicContact OD1-NZ 3.72Å; D491-K507 PolarHBondContact OD1-NZ 3.2Å; D491-K507 IonicContact OD2-NZ 2.66Å; D491-K507 PolarHBondContact OD2-NZ 3.46Å; L494-K507 HydrophobicContact CD1-CG 3.9Å; K507-C509 PolarHBondContact O-N 2.93Å
508P89.2Confident76.1Confident24 Ų24104.8 Ų104.816%0.15651%0.509CS..  trans-57.3137.5171.1-23.534.3000111.2Y229 W490 F510Y229-P508 HydrophobicContact CD1-CG 4.19Å; Y229-P508 HydrophobicContact CD2-CG 4.04Å; Y229-P508 HydrophobicContact CE1-CG 3.82Å; Y229-P508 HydrophobicContact CE2-CB 4.36Å; Y229-P508 HydrophobicContact CE2-CG 3.67Å; Y229-P508 HydrophobicContact CG-CG 4.3Å; W490-P508 HydrophobicContact CD2-CG 3.83Å; W490-P508 HydrophobicContact CE3-CG 3.86Å; W490-P508 HydrophobicContact CH2-CG 3.56Å; W490-P508 HydrophobicContact CZ2-CB 4.36Å; W490-P508 HydrophobicContact CZ2-CG 3.52Å; W490-P508 HydrophobicContact CZ3-CG 3.73Å; P508-F510 HydrophobicContact CB-CE1 4.33Å; P508-F510 HydrophobicContact CB-CZ 4.13Å
509C79.7Confident74.7Confident73 Ų73105.2 Ų105.249%0.49352%0.522SS..  trans-104.9102.8173.7-176.10000109.3K507 F511 F512K507-C509 PolarHBondContact O-N 2.93Å; C509-F511 PolarHBondContact O-N 3.2Å; C509-F511 VanDerWaalsContact SG-CB 3.58Å; C509-F512 HydrophobicContact CB-CD2 4.06Å; C509-F512 HydrophobicContact CB-CE2 4.46Å; C509-F512 PolarHBondContact O-N 3.26Å
510F70.8Confident73.2Confident17 Ų17103.1 Ų103.18%0.07550%0.504CS..THydrogen-bonded Turntrans-68.6-12.3179.6-59-66.5000113.3E460 F463 W490 P508 F512 H513E460-F510 WeakPolarHBondContact OE1-CD2 3.5Å; E460-F510 WeakPolarHBondContact OE1-CE2 3.15Å; F463-F510 HydrophobicContact CB-CB 4.1Å; F463-F510 HydrophobicContact CB-CD1 4.33Å; F463-F510 HydrophobicContact CB-CG 4.26Å; F463-F510 WeakPolarHBondContact O-CD1 3.25Å; F463-F510 WeakPolarHBondContact O-CE1 3.43Å; W490-F510 HydrophobicContact CZ2-CZ 4.19Å; W490-F510 AromaticContact NE1-CE2 3.81Å; W490-F510 AromaticContact NE1-CZ 3.63Å; P508-F510 HydrophobicContact CB-CE1 4.33Å; P508-F510 HydrophobicContact CB-CZ 4.13Å; F510-F512 PolarHBondContact O-N 2.83Å; F510-H513 WeakPolarHBondContact O-CB 3.4Å; F510-H513 PolarHBondContact O-N 3.31Å
511F61.8Low71.7Confident144 Ų14496.2 Ų96.263%0.63249%0.485SS*.Hα-helixtrans-57.2-31.3172.2-162.9-99.2000111.9C509 H513 W514C509-F511 PolarHBondContact O-N 3.2Å; C509-F511 VanDerWaalsContact SG-CB 3.58Å; F511-H513 PolarHBondContact O-N 2.65Å; F511-W514 VanDerWaalsContact O-CB 3.31Å; F511-W514 WeakPolarHBondContact O-CB 3.31Å; F511-W514 PolarHBondContact O-N 3.21Å; F511-W514 VanDerWaalsContact O-N 3.15Å
512F59Low70.8Confident134 Ų13496.4 Ų96.459%0.58848%0.481SS*.Hα-helixtrans-68.9-16175.1-77.9-84.2000114.3C509 F510 W514 L515 K516C509-F512 HydrophobicContact CB-CD2 4.06Å; C509-F512 HydrophobicContact CB-CE2 4.46Å; C509-F512 PolarHBondContact O-N 3.26Å; F510-F512 PolarHBondContact O-N 2.83Å; F512-W514 VanDerWaalsContact C-N 3.3Å; F512-L515 HydrophobicContact CD1-CD1 3.34Å; F512-L515 HydrophobicContact CE1-CD1 3.67Å; F512-L515 HydrophobicContact CG-CD1 4.17Å; F512-L515 WeakPolarHBondContact O-CA 3.21Å; F512-L515 WeakPolarHBondContact O-CB 3.26Å; F512-L515 PolarHBondContact O-N 2.82Å; F512-L515 VanDerWaalsContact O-N 3.1Å; F512-K516 PolarHBondContact O-N 3.19Å
513H58.3Low69.9Low52 Ų5297 Ų9724%0.24148%0.48CS..Hα-helixtrans-72.9-27173.2-71.733.7000111.6F510 F511 L515 K516F510-H513 WeakPolarHBondContact O-CB 3.4Å; F510-H513 PolarHBondContact O-N 3.31Å; F511-H513 PolarHBondContact O-N 2.65Å; H513-L515 PolarHBondContact O-N 3.46Å; H513-K516 PolarHBondContact O-N 2.73Å; H513-K516 VanDerWaalsContact O-N 3.16Å
514W55.4Low69.4Low123 Ų12399.7 Ų99.747%0.46648%0.482SS..Hα-helixtrans-62.5-34.1165.4-71.482.7000111.6F511 F512 K516 L517F511-W514 VanDerWaalsContact O-CB 3.31Å; F511-W514 WeakPolarHBondContact O-CB 3.31Å; F511-W514 PolarHBondContact O-N 3.21Å; F511-W514 VanDerWaalsContact O-N 3.15Å; F512-W514 VanDerWaalsContact C-N 3.3Å; W514-K516 VanDerWaalsContact C-N 3.25Å; W514-K516 PolarHBondContact O-N 3.32Å; W514-L517 HydrophobicContact CD2-CD1 4.37Å; W514-L517 HydrophobicContact CE3-CD1 3.88Å; W514-L517 HydrophobicContact CZ3-CD1 4.35Å; W514-L517 WeakPolarHBondContact O-CA 3.34Å; W514-L517 VanDerWaalsContact O-CB 3.24Å; W514-L517 WeakPolarHBondContact O-CB 3.37Å; W514-L517 PolarHBondContact O-N 3.35Å
515L53.5Low69.2Low76 Ų7693.3 Ų93.340%0.39847%0.465SS..Hα-helixtrans-65.7-26.6175.3-77.3157000112.7F512 H513 L517 F518F512-L515 HydrophobicContact CD1-CD1 3.34Å; F512-L515 HydrophobicContact CE1-CD1 3.67Å; F512-L515 HydrophobicContact CG-CD1 4.17Å; F512-L515 WeakPolarHBondContact O-CA 3.21Å; F512-L515 WeakPolarHBondContact O-CB 3.26Å; F512-L515 PolarHBondContact O-N 2.82Å; F512-L515 VanDerWaalsContact O-N 3.1Å; H513-L515 PolarHBondContact O-N 3.46Å; L515-L517 VanDerWaalsContact C-N 3.29Å; L515-L517 PolarHBondContact O-N 2.91Å; L515-F518 VanDerWaalsContact CA-CD2 3.41Å; L515-F518 HydrophobicContact CB-CD2 4.26Å; L515-F518 HydrophobicContact CB-CE2 4.39Å; L515-F518 HydrophobicContact CD2-CD2 3.75Å; L515-F518 HydrophobicContact CD2-CE1 4.39Å; L515-F518 HydrophobicContact CD2-CE2 3.32Å; L515-F518 HydrophobicContact CD2-CG 4.39Å; L515-F518 HydrophobicContact CD2-CZ 3.68Å; L515-F518 HydrophobicContact CG-CD2 4.34Å; L515-F518 HydrophobicContact CG-CE2 4Å; L515-F518 WeakPolarHBondContact O-CB 3.48Å; L515-F518 WeakPolarHBondContact O-CD2 3.21Å; L515-F518 PolarHBondContact O-N 3.43Å
516K58.2Low69Low153 Ų15392 Ų9267%0.66547%0.465SS*.Hα-helixtrans-71.8-23.1171.4-69.8-175.9179.11760112.9F512 H513 W514 F518 A519F512-K516 PolarHBondContact O-N 3.19Å; H513-K516 PolarHBondContact O-N 2.73Å; H513-K516 VanDerWaalsContact O-N 3.16Å; W514-K516 VanDerWaalsContact C-N 3.25Å; W514-K516 PolarHBondContact O-N 3.32Å; K516-F518 PolarHBondContact O-N 3.34Å; K516-A519 PolarHBondContact O-N 3.16Å
517L57.5Low68.7Low60 Ų6087.9 Ų87.931%0.31445%0.451SS..THydrogen-bonded Turntrans-65.8-9.3167.1-61.3168.4000111.8W514 L515 A519 I520 P521W514-L517 HydrophobicContact CD2-CD1 4.37Å; W514-L517 HydrophobicContact CE3-CD1 3.88Å; W514-L517 HydrophobicContact CZ3-CD1 4.35Å; W514-L517 WeakPolarHBondContact O-CA 3.34Å; W514-L517 VanDerWaalsContact O-CB 3.24Å; W514-L517 WeakPolarHBondContact O-CB 3.37Å; W514-L517 PolarHBondContact O-N 3.35Å; L515-L517 VanDerWaalsContact C-N 3.29Å; L515-L517 PolarHBondContact O-N 2.91Å; L517-A519 PolarHBondContact O-N 2.8Å; L517-A519 VanDerWaalsContact O-N 3.15Å; L517-I520 HydrophobicContact CB-CD1 4.29Å; L517-I520 HydrophobicContact CD2-CD1 4.01Å; L517-I520 WeakPolarHBondContact O-CB 3.34Å; L517-I520 WeakPolarHBondContact O-CG1 3.26Å; L517-I520 PolarHBondContact O-N 3.2Å; L517-P521 VanDerWaalsContact O-CD 3.26Å; L517-P521 WeakPolarHBondContact O-CD 3.38Å
518F55.1Low68.3Low114 Ų11490 Ų9050%0.546%0.46SS..THydrogen-bonded Turntrans-65.5-12.2172.1-75.8-113.7000113.4L515 K516 I520 P521 I522L515-F518 VanDerWaalsContact CA-CD2 3.41Å; L515-F518 HydrophobicContact CB-CD2 4.26Å; L515-F518 HydrophobicContact CB-CE2 4.39Å; L515-F518 HydrophobicContact CD2-CD2 3.75Å; L515-F518 HydrophobicContact CD2-CE1 4.39Å; L515-F518 HydrophobicContact CD2-CE2 3.32Å; L515-F518 HydrophobicContact CD2-CG 4.39Å; L515-F518 HydrophobicContact CD2-CZ 3.68Å; L515-F518 HydrophobicContact CG-CD2 4.34Å; L515-F518 HydrophobicContact CG-CE2 4Å; L515-F518 WeakPolarHBondContact O-CB 3.48Å; L515-F518 WeakPolarHBondContact O-CD2 3.21Å; L515-F518 PolarHBondContact O-N 3.43Å; K516-F518 PolarHBondContact O-N 3.34Å; F518-I520 PolarHBondContact O-N 2.97Å; F518-P521 HydrophobicContact CB-CG 4.38Å; F518-P521 HydrophobicContact CD1-CG 4.26Å; F518-P521 HydrophobicContact CG-CG 4.41Å; F518-P521 VanDerWaalsContact O-CD 3.26Å; F518-P521 WeakPolarHBondContact O-CD 3.19Å; F518-I522 PolarHBondContact O-N 3.02Å; F518-I522 VanDerWaalsContact O-N 3.12Å
519A62.3Low68Low64 Ų6494.4 Ų94.453%0.52948%0.482SS..Hα-helixtrans-56.8-29.1163.600000111.9K516 L517 I522 L523K516-A519 PolarHBondContact O-N 3.16Å; L517-A519 PolarHBondContact O-N 2.8Å; L517-A519 VanDerWaalsContact O-N 3.15Å; A519-I522 PolarHBondContact O-N 3.05Å; A519-L523 VanDerWaalsContact O-CB 3.28Å; A519-L523 WeakPolarHBondContact O-CB 3.23Å; A519-L523 PolarHBondContact O-N 3.12Å
520I63.9Low68.1Low90 Ų9096.8 Ų96.846%0.46249%0.494SS..Hα-helixtrans-65.7-54.1175-59.6171.2000110.6L517 F518 I522 L523 L524L517-I520 HydrophobicContact CB-CD1 4.29Å; L517-I520 HydrophobicContact CD2-CD1 4.01Å; L517-I520 WeakPolarHBondContact O-CB 3.34Å; L517-I520 WeakPolarHBondContact O-CG1 3.26Å; L517-I520 PolarHBondContact O-N 3.2Å; F518-I520 PolarHBondContact O-N 2.97Å; I520-I522 VanDerWaalsContact C-N 3.33Å; I520-I522 PolarHBondContact O-N 3.16Å; I520-L523 CarbonylContact O-C 3.57Å; I520-L523 WeakPolarHBondContact O-CB 3.26Å; I520-L523 PolarHBondContact O-N 3.37Å; I520-L523 VanDerWaalsContact O-N 3.16Å; I520-L524 HydrophobicContact CG2-CD1 3.75Å; I520-L524 HydrophobicContact CG2-CG 4.09Å; I520-L524 WeakPolarHBondContact O-CB 3.41Å; I520-L524 VanDerWaalsContact O-CG 3.23Å; I520-L524 WeakPolarHBondContact O-CG 3.2Å; I520-L524 PolarHBondContact O-N 3.33Å
521P63.3Low68.4Low53 Ų53102.9 Ų102.934%0.34453%0.526SS..Hα-helixtrans-49.8-44.4168.6-29.427.4000114.8L517 F518 L524 I525L517-P521 VanDerWaalsContact O-CD 3.26Å; L517-P521 WeakPolarHBondContact O-CD 3.38Å; F518-P521 HydrophobicContact CB-CG 4.38Å; F518-P521 HydrophobicContact CD1-CG 4.26Å; F518-P521 HydrophobicContact CG-CG 4.41Å; F518-P521 VanDerWaalsContact O-CD 3.26Å; F518-P521 WeakPolarHBondContact O-CD 3.19Å; P521-L524 PolarHBondContact O-N 3.28Å; P521-I525 WeakPolarHBondContact O-CB 3.26Å; P521-I525 WeakPolarHBondContact O-CG1 3.46Å; P521-I525 PolarHBondContact O-N 3.27Å
522I72Confident68.9Low120 Ų120102.3 Ų102.362%0.61554%0.535SS*.Hα-helixtrans-65.3-42.5178.1-65.2171.6000110.7F518 A519 I520 I525 A526F518-I522 PolarHBondContact O-N 3.02Å; F518-I522 VanDerWaalsContact O-N 3.12Å; A519-I522 PolarHBondContact O-N 3.05Å; I520-I522 VanDerWaalsContact C-N 3.33Å; I520-I522 PolarHBondContact O-N 3.16Å; I522-I525 PolarHBondContact O-N 3.02Å; I522-A526 WeakPolarHBondContact O-CB 3.38Å; I522-A526 PolarHBondContact O-N 2.82Å
523L72.5Confident69.4Low119 Ų119100.7 Ų100.762%0.62353%0.532SS*.Hα-helixtrans-64.2-41.8174.8-16389.4000111.3A519 I520 A526 V527A519-L523 VanDerWaalsContact O-CB 3.28Å; A519-L523 WeakPolarHBondContact O-CB 3.23Å; A519-L523 PolarHBondContact O-N 3.12Å; I520-L523 CarbonylContact O-C 3.57Å; I520-L523 WeakPolarHBondContact O-CB 3.26Å; I520-L523 PolarHBondContact O-N 3.37Å; I520-L523 VanDerWaalsContact O-N 3.16Å; L523-A526 PolarHBondContact O-N 3.33Å; L523-V527 WeakPolarHBondContact O-CB 3.5Å; L523-V527 WeakPolarHBondContact O-CG2 3.43Å; L523-V527 PolarHBondContact O-N 3.34Å
524L73.7Confident70Confident108 Ų108103.3 Ų103.357%0.56555%0.547SS*.Hα-helixtrans-65.2-41177.1-73.3172.6000111.2I520 P521 F528I520-L524 HydrophobicContact CG2-CD1 3.75Å; I520-L524 HydrophobicContact CG2-CG 4.09Å; I520-L524 WeakPolarHBondContact O-CB 3.41Å; I520-L524 VanDerWaalsContact O-CG 3.23Å; I520-L524 WeakPolarHBondContact O-CG 3.2Å; I520-L524 PolarHBondContact O-N 3.33Å; P521-L524 PolarHBondContact O-N 3.28Å; L524-F528 WeakPolarHBondContact O-CB 3.32Å; L524-F528 PolarHBondContact O-N 3.08Å
525I81.6Confident70.8Confident104 Ų104102.2 Ų102.253%0.53355%0.552SS.*Hα-helixtrans-64.5-44.8173.8-70.2164.4000110.2P521 I522 F528 L529P521-I525 WeakPolarHBondContact O-CB 3.26Å; P521-I525 WeakPolarHBondContact O-CG1 3.46Å; P521-I525 PolarHBondContact O-N 3.27Å; I522-I525 PolarHBondContact O-N 3.02Å; I525-F528 PolarHBondContact O-N 3.09Å; I525-L529 HydrophobicContact CG2-CD1 3.84Å; I525-L529 HydrophobicContact CG2-CG 4.37Å; I525-L529 WeakPolarHBondContact O-CB 3.49Å; I525-L529 VanDerWaalsContact O-CG 3.28Å; I525-L529 WeakPolarHBondContact O-CG 3.44Å; I525-L529 PolarHBondContact O-N 3.3Å
526A81.6Confident71.8Confident50 Ų50103.7 Ų103.741%0.41356%0.561SS.*Hα-helixtrans-64.2-42.717800000112.3I522 L523 L529 V530I522-A526 WeakPolarHBondContact O-CB 3.38Å; I522-A526 PolarHBondContact O-N 2.82Å; L523-A526 PolarHBondContact O-N 3.33Å; A526-L529 PolarHBondContact O-N 3.15Å; A526-V530 VanDerWaalsContact O-CG2 3.31Å; A526-V530 WeakPolarHBondContact O-CG2 3.1Å; A526-V530 PolarHBondContact O-N 3.06Å
527V82.5Confident72.6Confident72 Ų72100.6 Ų100.644%0.43655%0.554SS.*Hα-helixtrans-65.2-42.3174.71690000110.6L523 V530 L531L523-V527 WeakPolarHBondContact O-CB 3.5Å; L523-V527 WeakPolarHBondContact O-CG2 3.43Å; L523-V527 PolarHBondContact O-N 3.34Å; V527-V530 PolarHBondContact O-N 3.21Å; V527-L531 HydrophobicContact CG1-CD1 3.62Å; V527-L531 HydrophobicContact CG1-CG 4.36Å; V527-L531 WeakPolarHBondContact O-CB 3.39Å; V527-L531 VanDerWaalsContact O-CG 3.32Å; V527-L531 WeakPolarHBondContact O-CG 3.28Å; V527-L531 PolarHBondContact O-N 3.34Å; V527-L531 VanDerWaalsContact O-N 3.08Å
528F82.1Confident73.7Confident140 Ų140103.3 Ų103.361%0.61457%0.57SS**Hα-helixtrans-61.3-45.1176.8-171.5-96.1000111.4L524 I525 V530 L531 T532L524-F528 WeakPolarHBondContact O-CB 3.32Å; L524-F528 PolarHBondContact O-N 3.08Å; I525-F528 PolarHBondContact O-N 3.09Å; F528-V530 VanDerWaalsContact C-N 3.26Å; F528-V530 PolarHBondContact O-N 2.87Å; F528-L531 PolarHBondContact O-N 2.81Å; F528-T532 HydrophobicContact CD1-CG2 4.25Å; F528-T532 HydrophobicContact CE1-CG2 3.9Å; F528-T532 HydrophobicContact CE2-CG2 4.42Å; F528-T532 HydrophobicContact CZ-CG2 3.99Å; F528-T532 PolarHBondContact O-N 3.24Å; F528-T532 VanDerWaalsContact O-N 3.09Å; F528-T532 PolarHBondContact O-OG1 3.12Å; F528-T532 VanDerWaalsContact O-OG1 3.12Å
529L83.9Confident75Confident116 Ų116102.6 Ų102.661%0.60758%0.576SS**Hα-helixtrans-66.5-20.1177.1-74.4169.8000114.5I525 A526I525-L529 HydrophobicContact CG2-CD1 3.84Å; I525-L529 HydrophobicContact CG2-CG 4.37Å; I525-L529 WeakPolarHBondContact O-CB 3.49Å; I525-L529 VanDerWaalsContact O-CG 3.28Å; I525-L529 WeakPolarHBondContact O-CG 3.44Å; I525-L529 PolarHBondContact O-N 3.3Å; A526-L529 PolarHBondContact O-N 3.15Å
530V81.6Confident76Confident123 Ų123105.5 Ų105.575%0.74558%0.579SS**Hα-helixtrans-90.8-23.1175.9171.90000111.7A526 V527 F528A526-V530 VanDerWaalsContact O-CG2 3.31Å; A526-V530 WeakPolarHBondContact O-CG2 3.1Å; A526-V530 PolarHBondContact O-N 3.06Å; V527-V530 PolarHBondContact O-N 3.21Å; F528-V530 VanDerWaalsContact C-N 3.26Å; F528-V530 PolarHBondContact O-N 2.87Å
531L77.5Confident77Confident145 Ų145106.8 Ų106.876%0.75959%0.589SS**Hα-helixtrans-93.7-13.7-179.9-68.8172.9000113.8V527 F528V527-L531 HydrophobicContact CG1-CD1 3.62Å; V527-L531 HydrophobicContact CG1-CG 4.36Å; V527-L531 WeakPolarHBondContact O-CB 3.39Å; V527-L531 VanDerWaalsContact O-CG 3.32Å; V527-L531 WeakPolarHBondContact O-CG 3.28Å; V527-L531 PolarHBondContact O-N 3.34Å; V527-L531 VanDerWaalsContact O-N 3.08Å; F528-L531 PolarHBondContact O-N 2.81Å
532T71.3Confident78.2Confident132 Ų132111.7 Ų111.781%0.8161%0.611SS**  trans-99.10168.757.90000110.6F528F528-T532 HydrophobicContact CD1-CG2 4.25Å; F528-T532 HydrophobicContact CE1-CG2 3.9Å; F528-T532 HydrophobicContact CE2-CG2 4.42Å; F528-T532 HydrophobicContact CZ-CG2 3.99Å; F528-T532 PolarHBondContact O-N 3.24Å; F528-T532 VanDerWaalsContact O-N 3.09Å; F528-T532 PolarHBondContact O-OG1 3.12Å; F528-T532 VanDerWaalsContact O-OG1 3.12Å

Retrieved 532 of 532 residues in 1737.9 ms (Link to these results)

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