ZN425_HUMAN Loading...

Zinc finger protein 425

Acts as a transcriptional repressor.

AlphaFold DB , UniProt , Accession Q6IV72, Species HUMAN (Homo sapiens, Human), Gene ZNF425, Length 752 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
1M35.5Very low57.7Low245 Ų245109.5 Ų109.5100%1.20767%0.666SS**  0110.60-71.1171.8171.600106.2E3M1-E3 PolarHBondContact O-N 3.32Å
2A42.5Very low60Low100 Ų100107.1 Ų107.183%0.82665%0.646SS**  trans-82.5113172.200000106.5
3E39.6Very low61.8Low180 Ų180107.4 Ų107.484%0.84164%0.642SS**  trans-58.2135171.3-73.9-172.315000109.1M1 A5M1-E3 PolarHBondContact O-N 3.32Å; E3-A5 PolarHBondContact O-N 3.5Å
4P44.1Very low63.3Low122 Ų122104.1 Ų104.179%0.79262%0.623SS**  trans-64.1122-179.925.5-31.2000108.9S6P4-S6 PolarHBondContact O-N 3.35Å
5A46.1Very low64.8Low90 Ų9097.9 Ų97.974%0.74459%0.588SS**  trans-50.7112.7174.400000109.3E3 V7E3-A5 PolarHBondContact O-N 3.5Å; A5-V7 PolarHBondContact O-N 3.39Å
6S49.5Very low66Low106 Ų10698.6 Ų98.674%0.74159%0.586SS**  trans-65.8102.9175.757.90000108.1P4 T8P4-S6 PolarHBondContact O-N 3.35Å; S6-T8 PolarHBondContact O-N 2.88Å; S6-T8 VanDerWaalsContact O-N 3.08Å
7V62.2Low67.2Low123 Ų12397.5 Ų97.575%0.74557%0.571SS**  trans-69.1105.5173.4-179.20000107.2A5 V9A5-V7 PolarHBondContact O-N 3.39Å; V7-V9 PolarHBondContact O-N 2.88Å
8T68.6Low68.1Low93 Ų9394.8 Ų94.857%0.57155%0.551SS**  trans-74.6115172.948.80000108.7S6S6-T8 PolarHBondContact O-N 2.88Å; S6-T8 VanDerWaalsContact O-N 3.08Å
9V77.8Confident68.8Low62 Ų6290.5 Ų90.538%0.37653%0.527SS..  trans-83.6125.3173.7179.80000108.3V7 D13 V14 L45V7-V9 PolarHBondContact O-N 2.88Å; V9-D13 HydrophobicContact CG1-CB 4.32Å; V9-V14 HydrophobicContact CG1-CG2 3.87Å; V9-L45 HydrophobicContact CB-CD2 4.44Å; V9-L45 HydrophobicContact CG1-CD2 4.08Å
10T83.3Confident69.2Low65 Ų6592 Ų9240%0.39953%0.528SS..  trans-102.1163.9177.2690000111D12 D13 V14T10-D12 VanDerWaalsContact C-N 3.28Å; T10-D12 PolarHBondContact O-N 3.03Å; T10-D13 WeakPolarHBondContact CB-OD2 3.35Å; T10-D13 PolarHBondContact N-OD2 3.35Å; T10-D13 WeakPolarHBondContact O-CB 3.49Å; T10-D13 PolarHBondContact O-N 3.12Å; T10-D13 VanDerWaalsContact O-N 3.09Å; T10-D13 VanDerWaalsContact OG1-CG 3.26Å; T10-D13 PolarHBondContact OG1-OD2 3.17Å; T10-V14 WeakPolarHBondContact O-CG2 3.09Å
11F85.7Confident69.4Low19 Ų1993.1 Ų93.18%0.08353%0.529CS..Hα-helixtrans-59.5-38.7177.1-177.6-97.5000112.5D13 V14 A15 M38 N41 Y42 L45 P55 L57 I58F11-D13 PolarHBondContact O-N 3.12Å; F11-V14 CarbonylContact O-C 3.58Å; F11-V14 PolarHBondContact O-N 3.01Å; F11-A15 HydrophobicContact CD1-CB 3.87Å; F11-A15 HydrophobicContact CE1-CB 3.58Å; F11-A15 HydrophobicContact CZ-CB 4.11Å; F11-A15 VanDerWaalsContact O-CB 3.28Å; F11-A15 WeakPolarHBondContact O-CB 3.37Å; F11-A15 PolarHBondContact O-N 3.42Å; F11-M38 WeakPolarHBondContact CE2-O 3.19Å; F11-M38 HydrophobicContact CZ-CB 4.43Å; F11-M38 HydrophobicContact CZ-SD 4.43Å; F11-N41 HydrophobicContact CE2-CB 4.29Å; F11-Y42 HydrophobicContact CD2-CD2 4.44Å; F11-L45 VanDerWaalsContact CA-CD1 3.45Å; F11-L45 HydrophobicContact CB-CD1 3.95Å; F11-L45 HydrophobicContact CD2-CD1 4.07Å; F11-L45 HydrophobicContact CG-CD1 4.5Å; F11-P55 HydrophobicContact CB-CG 3.74Å; F11-P55 HydrophobicContact CD1-CB 3.55Å; F11-P55 HydrophobicContact CD1-CG 3.4Å; F11-P55 VanDerWaalsContact CD1-CG 3.4Å; F11-P55 HydrophobicContact CD2-CG 3.92Å; F11-P55 HydrophobicContact CE1-CB 3.83Å; F11-P55 HydrophobicContact CE1-CG 3.94Å; F11-P55 HydrophobicContact CE2-CG 4.42Å; F11-P55 HydrophobicContact CG-CB 4.1Å; F11-P55 HydrophobicContact CG-CG 3.39Å; F11-P55 HydrophobicContact CZ-CG 4.42Å; F11-L57 HydrophobicContact CE1-CB 4.35Å; F11-L57 HydrophobicContact CE1-CD2 4.04Å; F11-L57 HydrophobicContact CZ-CD2 4.33Å; F11-I58 HydrophobicContact CE1-CG1 4.45Å; F11-I58 HydrophobicContact CE2-CD1 4.06Å; F11-I58 HydrophobicContact CE2-CG1 4.19Å; F11-I58 HydrophobicContact CZ-CD1 3.68Å; F11-I58 HydrophobicContact CZ-CG1 3.88Å
12D85.1Confident71.7Confident80 Ų8086.1 Ų86.143%0.42849%0.493SS..Hα-helixtrans-61.7-25176.4-80.5-17.5000113.4T10 V14 Y17T10-D12 VanDerWaalsContact C-N 3.28Å; T10-D12 PolarHBondContact O-N 3.03Å; D12-V14 PolarHBondContact O-N 3.01Å; D12-Y17 PolarHBondContact OD1-OH 3.2Å
13D83.3Confident73.8Confident111 Ų11183 Ų8359%0.59446%0.46SS*.Hα-helixtrans-73.5-19.2177.2-60.1-50.4000112.4V9 T10 F11V9-D13 HydrophobicContact CG1-CB 4.32Å; T10-D13 WeakPolarHBondContact CB-OD2 3.35Å; T10-D13 PolarHBondContact N-OD2 3.35Å; T10-D13 WeakPolarHBondContact O-CB 3.49Å; T10-D13 PolarHBondContact O-N 3.12Å; T10-D13 VanDerWaalsContact O-N 3.09Å; T10-D13 VanDerWaalsContact OG1-CG 3.26Å; T10-D13 PolarHBondContact OG1-OD2 3.17Å; F11-D13 PolarHBondContact O-N 3.12Å
14V82.9Confident75.8Confident61 Ų6181.2 Ų81.237%0.3745%0.452SS..Hα-helixtrans-117.7-10.1-177.5-136.30000112.6V9 T10 F11 D12 N41 L45V9-V14 HydrophobicContact CG1-CG2 3.87Å; T10-V14 WeakPolarHBondContact O-CG2 3.09Å; F11-V14 CarbonylContact O-C 3.58Å; F11-V14 PolarHBondContact O-N 3.01Å; D12-V14 PolarHBondContact O-N 3.01Å; V14-N41 PolarHBondContact O-ND2 2.95Å; V14-N41 VanDerWaalsContact O-ND2 3.15Å; V14-L45 HydrophobicContact CG2-CD1 4.06Å
15A85.5Confident77.8Confident12 Ų1282 Ų8210%0.09945%0.448CS..  trans-79.4135.1177.900000110.6F11 Y17 M38F11-A15 HydrophobicContact CD1-CB 3.87Å; F11-A15 HydrophobicContact CE1-CB 3.58Å; F11-A15 HydrophobicContact CZ-CB 4.11Å; F11-A15 VanDerWaalsContact O-CB 3.28Å; F11-A15 WeakPolarHBondContact O-CB 3.37Å; F11-A15 PolarHBondContact O-N 3.42Å; A15-Y17 HydrophobicContact CB-CD2 4.48Å; A15-Y17 HydrophobicContact CB-CE2 3.77Å; A15-M38 HydrophobicContact CB-SD 4.07Å
16L84.6Confident79.6Confident108 Ų10879.2 Ų79.257%0.56542%0.42SS*.  trans-101.4141.8167.4-67.3173.5000107.1Y34 M38L16-Y34 HydrophobicContact CB-CE2 4.18Å; L16-Y34 WeakPolarHBondContact O-CE2 3.31Å; L16-Y34 PolarHBondContact O-OH 3.16Å; L16-M38 HydrophobicContact CB-CE 4.36Å; L16-M38 PolarHBondContact N-SD 2.79Å
17Y86.1Confident81.1Confident81 Ų8179.8 Ų79.832%0.31841%0.411SS..  trans-123.9142.2178.1-65.2-86000108.6D12 A15 L57 I69D12-Y17 PolarHBondContact OD1-OH 3.2Å; A15-Y17 HydrophobicContact CB-CD2 4.48Å; A15-Y17 HydrophobicContact CB-CE2 3.77Å; Y17-L57 HydrophobicContact CD1-CD1 4.49Å; Y17-L57 HydrophobicContact CD1-CD2 4.27Å; Y17-L57 HydrophobicContact CE1-CB 4.38Å; Y17-L57 HydrophobicContact CE1-CD1 4.33Å; Y17-L57 HydrophobicContact CE1-CD2 3.82Å; Y17-L57 HydrophobicContact CE1-CG 4.4Å; Y17-I69 HydrophobicContact CG-CD1 4.03Å
18F82.7Confident82Confident49 Ų4982.2 Ų82.222%0.21541%0.412CS..  trans-108143.4177.7-72.4-72.7000110.7E22 W23 L26 Y34 L68 I69F18-E22 HydrophobicContact CB-CB 4.32Å; F18-E22 HydrophobicContact CD1-CB 3.81Å; F18-W23 HydrophobicContact CB-CB 4.21Å; F18-W23 HydrophobicContact CB-CE3 4.16Å; F18-W23 AromaticContact CD2-CE3 3.7Å; F18-W23 HydrophobicContact CD2-CE3 3.7Å; F18-W23 AromaticContact CD2-CZ3 3.92Å; F18-W23 HydrophobicContact CD2-CZ3 3.92Å; F18-W23 HydrophobicContact CE2-CE3 4.4Å; F18-W23 HydrophobicContact CE2-CZ3 4.3Å; F18-W23 HydrophobicContact CG-CE3 4.11Å; F18-L26 HydrophobicContact CD1-CD1 4.24Å; F18-L26 HydrophobicContact CD2-CD1 4.12Å; F18-L26 HydrophobicContact CE1-CD1 3.94Å; F18-L26 HydrophobicContact CE2-CD1 3.78Å; F18-L26 HydrophobicContact CG-CD1 4.32Å; F18-L26 HydrophobicContact CZ-CD1 3.71Å; F18-Y34 AromaticContact CD2-CD2 3.98Å; F18-Y34 HydrophobicContact CD2-CD2 3.98Å; F18-Y34 HydrophobicContact CD2-CE1 4.39Å; F18-Y34 AromaticContact CD2-CE2 3.77Å; F18-Y34 HydrophobicContact CD2-CE2 3.77Å; F18-Y34 HydrophobicContact CD2-CG 4.29Å; F18-Y34 AromaticContact CD2-CZ 3.97Å; F18-Y34 HydrophobicContact CE2-CD1 4.44Å; F18-Y34 AromaticContact CE2-CD2 3.36Å; F18-Y34 HydrophobicContact CE2-CD2 3.36Å; F18-Y34 AromaticContact CE2-CE2 3.57Å; F18-Y34 HydrophobicContact CE2-CE2 3.57Å; F18-Y34 AromaticContact CE2-CG 3.78Å; F18-Y34 HydrophobicContact CE2-CG 3.78Å; F18-Y34 HydrophobicContact CZ-CD2 4.4Å; F18-L68 HydrophobicContact CB-CD2 4.48Å; F18-I69 PolarHBondContact O-N 3.43Å; F18-I69 VanDerWaalsContact O-N 3.09Å
19S81.7Confident82.8Confident13 Ų1384.6 Ų84.69%0.09141%0.41CS..BIsolated β-bridgetrans-69.7163.5161.483.30000110.5Q21 E22 W23 I69S19-Q21 VanDerWaalsContact C-N 3.29Å; S19-Q21 PolarHBondContact O-N 3.22Å; S19-E22 PolarHBondContact N-OE2 3.31Å; S19-E22 PolarHBondContact O-N 2.9Å; S19-E22 WeakPolarHBondContact OG-CG 3.35Å; S19-E22 PolarHBondContact OG-N 3.29Å; S19-W23 WeakPolarHBondContact O-CB 3.46Å; S19-W23 PolarHBondContact O-N 3.06Å; S19-I69 WeakPolarHBondContact CA-O 3.23Å
20E76.6Confident83.1Confident120 Ų12084.9 Ų84.956%0.56141%0.407SS*.Hα-helixtrans-58-42.4176.8-174.6167.9-152.300112.2W23 E24 L68E20-W23 PolarHBondContact O-N 3.25Å; E20-E24 WeakPolarHBondContact O-CG 3.39Å; E20-E24 PolarHBondContact O-N 3.44Å; E20-L68 HydrophobicContact CB-CB 4.42Å; E20-L68 HydrophobicContact CB-CD1 4.11Å; E20-L68 HydrophobicContact CG-CD1 4.08Å
21Q74.9Confident83.3Confident115 Ų11584 Ų8454%0.53740%0.398SS..Hα-helixtrans-65-45.4177.1-65.717532.300112S19 W23 E24 I25 E71S19-Q21 VanDerWaalsContact C-N 3.29Å; S19-Q21 PolarHBondContact O-N 3.22Å; Q21-W23 VanDerWaalsContact C-N 3.29Å; Q21-W23 PolarHBondContact O-N 2.77Å; Q21-E24 PolarHBondContact O-N 2.83Å; Q21-I25 WeakPolarHBondContact O-CD1 3.21Å; Q21-I25 VanDerWaalsContact O-CG1 3.28Å; Q21-I25 WeakPolarHBondContact O-CG1 3.29Å; Q21-I25 PolarHBondContact O-N 3.07Å; Q21-E71 PolarHBondContact NE2-OE1 3.37Å; Q21-E71 PolarHBondContact NE2-OE2 3.27Å; Q21-E71 VanDerWaalsContact NE2-OE2 3.17Å
22E83.7Confident83.2Confident99 Ų9988.2 Ų88.246%0.46342%0.418SS..Hα-helixtrans-62.6-40.7177.9-68.9173.1149.300111.1F18 S19 I25 L26F18-E22 HydrophobicContact CB-CB 4.32Å; F18-E22 HydrophobicContact CD1-CB 3.81Å; S19-E22 PolarHBondContact N-OE2 3.31Å; S19-E22 PolarHBondContact O-N 2.9Å; S19-E22 WeakPolarHBondContact OG-CG 3.35Å; S19-E22 PolarHBondContact OG-N 3.29Å; E22-I25 PolarHBondContact O-N 2.88Å; E22-L26 WeakPolarHBondContact O-CG 3.33Å; E22-L26 PolarHBondContact O-N 3.06Å
23W85.5Confident83.2Confident34 Ų3489.3 Ų89.313%0.12942%0.422CS..Hα-helixtrans-65.2-39.8177.8-172.4-106.6000111.9F18 S19 E20 Q21 I25 L26 K31 Y34 M66 L68F18-W23 HydrophobicContact CB-CB 4.21Å; F18-W23 HydrophobicContact CB-CE3 4.16Å; F18-W23 AromaticContact CD2-CE3 3.7Å; F18-W23 HydrophobicContact CD2-CE3 3.7Å; F18-W23 AromaticContact CD2-CZ3 3.92Å; F18-W23 HydrophobicContact CD2-CZ3 3.92Å; F18-W23 HydrophobicContact CE2-CE3 4.4Å; F18-W23 HydrophobicContact CE2-CZ3 4.3Å; F18-W23 HydrophobicContact CG-CE3 4.11Å; S19-W23 WeakPolarHBondContact O-CB 3.46Å; S19-W23 PolarHBondContact O-N 3.06Å; E20-W23 PolarHBondContact O-N 3.25Å; Q21-W23 VanDerWaalsContact C-N 3.29Å; Q21-W23 PolarHBondContact O-N 2.77Å; W23-I25 VanDerWaalsContact C-N 3.29Å; W23-I25 PolarHBondContact O-N 2.77Å; W23-L26 HydrophobicContact CE3-CD1 3.77Å; W23-L26 HydrophobicContact CZ3-CD1 3.98Å; W23-L26 PolarHBondContact O-N 3.29Å; W23-K31 HydrophobicContact CD2-CD 4.43Å; W23-K31 HydrophobicContact CD2-CG 4.29Å; W23-K31 HydrophobicContact CE3-CG 4.39Å; W23-K31 HydrophobicContact CH2-CB 3.55Å; W23-K31 HydrophobicContact CH2-CD 4.35Å; W23-K31 HydrophobicContact CH2-CG 3.6Å; W23-K31 HydrophobicContact CZ2-CB 3.66Å; W23-K31 HydrophobicContact CZ2-CD 3.74Å; W23-K31 HydrophobicContact CZ2-CG 3.51Å; W23-K31 HydrophobicContact CZ3-CB 4.36Å; W23-K31 HydrophobicContact CZ3-CG 4.07Å; W23-K31 WeakPolarHBondContact O-CE 3.38Å; W23-K31 PolarHBondContact O-NZ 3.09Å; W23-Y34 AromaticContact CH2-CD1 3.71Å; W23-Y34 HydrophobicContact CH2-CD1 3.71Å; W23-Y34 HydrophobicContact CH2-CE1 4.3Å; W23-Y34 AromaticContact CZ3-CD1 3.43Å; W23-Y34 HydrophobicContact CZ3-CD1 3.43Å; W23-Y34 VanDerWaalsContact CZ3-CD1 3.43Å; W23-Y34 AromaticContact CZ3-CE1 3.9Å; W23-Y34 HydrophobicContact CZ3-CE1 3.9Å; W23-Y34 AromaticContact CZ3-CG 4Å; W23-Y34 HydrophobicContact CZ3-CG 4Å; W23-M66 HydrophobicContact CE3-CE 4.27Å; W23-M66 HydrophobicContact CH2-CE 3.08Å; W23-M66 HydrophobicContact CZ2-CE 3.33Å; W23-M66 HydrophobicContact CZ3-CE 3.59Å; W23-L68 HydrophobicContact CB-CD2 3.4Å; W23-L68 VanDerWaalsContact CB-CD2 3.4Å; W23-L68 HydrophobicContact CD2-CD2 4.28Å; W23-L68 HydrophobicContact CG-CD2 3.65Å
24E82.4Confident83.5Confident142 Ų14284.6 Ų84.666%0.66440%0.396SS*.Hα-helixtrans-61.6-36176.6-77.1-172.2162.900113.1E20 Q21 L26E20-E24 WeakPolarHBondContact O-CG 3.39Å; E20-E24 PolarHBondContact O-N 3.44Å; Q21-E24 PolarHBondContact O-N 2.83Å; E24-L26 VanDerWaalsContact C-N 3.27Å; E24-L26 PolarHBondContact O-N 3.34Å
25I86.9Confident83.7Confident138 Ų13884.4 Ų84.471%0.70839%0.39SS*.Hα-helixtrans-67.4-27.4179.3-63.1162000111.9Q21 E22 W23 E27Q21-I25 WeakPolarHBondContact O-CD1 3.21Å; Q21-I25 VanDerWaalsContact O-CG1 3.28Å; Q21-I25 WeakPolarHBondContact O-CG1 3.29Å; Q21-I25 PolarHBondContact O-N 3.07Å; E22-I25 PolarHBondContact O-N 2.88Å; W23-I25 VanDerWaalsContact C-N 3.29Å; W23-I25 PolarHBondContact O-N 2.77Å; I25-E27 PolarHBondContact O-N 3.38Å
26L82.6Confident83.7Confident32 Ų3288.7 Ų88.717%0.16841%0.408CS..SBendtrans-70131.9-177.1-65.6176.8000112.6F18 E22 W23 E24 Q30 K31F18-L26 HydrophobicContact CD1-CD1 4.24Å; F18-L26 HydrophobicContact CD2-CD1 4.12Å; F18-L26 HydrophobicContact CE1-CD1 3.94Å; F18-L26 HydrophobicContact CE2-CD1 3.78Å; F18-L26 HydrophobicContact CG-CD1 4.32Å; F18-L26 HydrophobicContact CZ-CD1 3.71Å; E22-L26 WeakPolarHBondContact O-CG 3.33Å; E22-L26 PolarHBondContact O-N 3.06Å; W23-L26 HydrophobicContact CE3-CD1 3.77Å; W23-L26 HydrophobicContact CZ3-CD1 3.98Å; W23-L26 PolarHBondContact O-N 3.29Å; E24-L26 VanDerWaalsContact C-N 3.27Å; E24-L26 PolarHBondContact O-N 3.34Å; L26-Q30 HydrophobicContact CB-CB 4.21Å; L26-Q30 HydrophobicContact CD2-CB 4.13Å; L26-K31 HydrophobicContact CB-CG 3.81Å; L26-K31 WeakPolarHBondContact O-CE 3.39Å; L26-K31 PolarHBondContact O-NZ 2.98Å
27E82.1Confident83.8Confident119 Ų11988.5 Ų88.556%0.55640%0.404SS*.  trans-65.3156.1171.8-67.5-172.6-178.200111.3I25 W29 Q30 K31I25-E27 PolarHBondContact O-N 3.38Å; E27-W29 PolarHBondContact O-N 3.39Å; E27-W29 VanDerWaalsContact O-N 3.12Å; E27-W29 VanDerWaalsContact OE2-CD1 3.23Å; E27-W29 PolarHBondContact OE2-NE1 3.41Å; E27-Q30 HydrophobicContact CB-CG 4.38Å; E27-Q30 WeakPolarHBondContact O-CB 3.49Å; E27-Q30 PolarHBondContact O-N 3.29Å; E27-K31 PolarHBondContact O-N 3.39Å
28K80.8Confident84Confident173 Ų17384.7 Ų84.775%0.75239%0.389SS*.Hα-helixtrans-53.7-38.3-177.3-169.2176.9-178.4178.30112.9Q32K28-Q32 VanDerWaalsContact O-CG 3.3Å; K28-Q32 WeakPolarHBondContact O-CG 3.46Å; K28-Q32 PolarHBondContact O-N 3.03Å; K28-Q32 VanDerWaalsContact O-N 3.15Å
29W84.5Confident84.3Confident144 Ų14487 Ų8755%0.54540%0.4SS..Hα-helixtrans-72.1-34178.470.9-91.1000112.7E27 Q32 M33E27-W29 PolarHBondContact O-N 3.39Å; E27-W29 VanDerWaalsContact O-N 3.12Å; E27-W29 VanDerWaalsContact OE2-CD1 3.23Å; E27-W29 PolarHBondContact OE2-NE1 3.41Å; W29-Q32 PolarHBondContact O-N 3.43Å; W29-M33 HydrophobicContact CE3-CG 4.24Å; W29-M33 HydrophobicContact CE3-SD 3.58Å; W29-M33 VanDerWaalsContact CE3-SD 3.58Å; W29-M33 HydrophobicContact CZ3-SD 3.45Å; W29-M33 WeakPolarHBondContact CZ3-SD 3.45Å; W29-M33 WeakPolarHBondContact O-CG 3.41Å; W29-M33 PolarHBondContact O-N 3.37Å
30Q85Confident84.6Confident67 Ų6789.4 Ų89.431%0.31341%0.413SS..Hα-helixtrans-67-43.3175.5-64.7175.4-46.700110.7L26 E27 Q32 M33 Y34L26-Q30 HydrophobicContact CB-CB 4.21Å; L26-Q30 HydrophobicContact CD2-CB 4.13Å; E27-Q30 HydrophobicContact CB-CG 4.38Å; E27-Q30 WeakPolarHBondContact O-CB 3.49Å; E27-Q30 PolarHBondContact O-N 3.29Å; Q30-Q32 VanDerWaalsContact C-N 3.29Å; Q30-Q32 PolarHBondContact O-N 3.49Å; Q30-M33 PolarHBondContact O-N 3.24Å; Q30-Y34 PolarHBondContact O-N 3.01Å
31K87.4Confident85.1Confident48 Ų4885.4 Ų85.421%0.20940%0.396CS..Hα-helixtrans-57.3-42.6173.3-68.5179170.8161.50111.8W23 L26 E27 K35W23-K31 HydrophobicContact CD2-CD 4.43Å; W23-K31 HydrophobicContact CD2-CG 4.29Å; W23-K31 HydrophobicContact CE3-CG 4.39Å; W23-K31 HydrophobicContact CH2-CB 3.55Å; W23-K31 HydrophobicContact CH2-CD 4.35Å; W23-K31 HydrophobicContact CH2-CG 3.6Å; W23-K31 HydrophobicContact CZ2-CB 3.66Å; W23-K31 HydrophobicContact CZ2-CD 3.74Å; W23-K31 HydrophobicContact CZ2-CG 3.51Å; W23-K31 HydrophobicContact CZ3-CB 4.36Å; W23-K31 HydrophobicContact CZ3-CG 4.07Å; W23-K31 WeakPolarHBondContact O-CE 3.38Å; W23-K31 PolarHBondContact O-NZ 3.09Å; L26-K31 HydrophobicContact CB-CG 3.81Å; L26-K31 WeakPolarHBondContact O-CE 3.39Å; L26-K31 PolarHBondContact O-NZ 2.98Å; E27-K31 PolarHBondContact O-N 3.39Å; K31-K35 WeakPolarHBondContact O-CG 3.46Å; K31-K35 PolarHBondContact O-N 3.34Å; K31-K35 VanDerWaalsContact O-N 3.07Å
32Q83.7Confident85.7Confident107 Ų10781.6 Ų81.650%0.538%0.377SS..Hα-helixtrans-67-42.2176.2-68.8-63.9-17.100112.3K28 W29 Q30 K35 Q36K28-Q32 VanDerWaalsContact O-CG 3.3Å; K28-Q32 WeakPolarHBondContact O-CG 3.46Å; K28-Q32 PolarHBondContact O-N 3.03Å; K28-Q32 VanDerWaalsContact O-N 3.15Å; W29-Q32 PolarHBondContact O-N 3.43Å; Q30-Q32 VanDerWaalsContact C-N 3.29Å; Q30-Q32 PolarHBondContact O-N 3.49Å; Q32-K35 PolarHBondContact O-N 2.89Å; Q32-Q36 WeakPolarHBondContact O-CB 3.46Å; Q32-Q36 PolarHBondContact O-N 3.46Å
33M85.4Confident85.9Confident102 Ų10281 Ų8150%0.50237%0.374SS..Hα-helixtrans-60.6-46.5175.2-79.1-168.360.600112.1W29 Q30 K35 Q36 E37W29-M33 HydrophobicContact CE3-CG 4.24Å; W29-M33 HydrophobicContact CE3-SD 3.58Å; W29-M33 VanDerWaalsContact CE3-SD 3.58Å; W29-M33 HydrophobicContact CZ3-SD 3.45Å; W29-M33 WeakPolarHBondContact CZ3-SD 3.45Å; W29-M33 WeakPolarHBondContact O-CG 3.41Å; W29-M33 PolarHBondContact O-N 3.37Å; Q30-M33 PolarHBondContact O-N 3.24Å; M33-K35 VanDerWaalsContact C-N 3.33Å; M33-K35 PolarHBondContact O-N 3.45Å; M33-Q36 WeakPolarHBondContact O-CB 3.48Å; M33-Q36 PolarHBondContact O-N 2.94Å; M33-Q36 VanDerWaalsContact O-N 3.12Å; M33-E37 WeakPolarHBondContact O-CB 3.4Å; M33-E37 PolarHBondContact O-N 3.19Å
34Y89Confident85.9Confident13 Ų1382.8 Ų82.85%0.05139%0.389CS..Hα-helixtrans-57-47.1175168-98.2000111.9L16 F18 W23 Q30 Q36 E37 M38 M61 M66L16-Y34 HydrophobicContact CB-CE2 4.18Å; L16-Y34 WeakPolarHBondContact O-CE2 3.31Å; L16-Y34 PolarHBondContact O-OH 3.16Å; F18-Y34 AromaticContact CD2-CD2 3.98Å; F18-Y34 HydrophobicContact CD2-CD2 3.98Å; F18-Y34 HydrophobicContact CD2-CE1 4.39Å; F18-Y34 AromaticContact CD2-CE2 3.77Å; F18-Y34 HydrophobicContact CD2-CE2 3.77Å; F18-Y34 HydrophobicContact CD2-CG 4.29Å; F18-Y34 AromaticContact CD2-CZ 3.97Å; F18-Y34 HydrophobicContact CE2-CD1 4.44Å; F18-Y34 AromaticContact CE2-CD2 3.36Å; F18-Y34 HydrophobicContact CE2-CD2 3.36Å; F18-Y34 AromaticContact CE2-CE2 3.57Å; F18-Y34 HydrophobicContact CE2-CE2 3.57Å; F18-Y34 AromaticContact CE2-CG 3.78Å; F18-Y34 HydrophobicContact CE2-CG 3.78Å; F18-Y34 HydrophobicContact CZ-CD2 4.4Å; W23-Y34 AromaticContact CH2-CD1 3.71Å; W23-Y34 HydrophobicContact CH2-CD1 3.71Å; W23-Y34 HydrophobicContact CH2-CE1 4.3Å; W23-Y34 AromaticContact CZ3-CD1 3.43Å; W23-Y34 HydrophobicContact CZ3-CD1 3.43Å; W23-Y34 VanDerWaalsContact CZ3-CD1 3.43Å; W23-Y34 AromaticContact CZ3-CE1 3.9Å; W23-Y34 HydrophobicContact CZ3-CE1 3.9Å; W23-Y34 AromaticContact CZ3-CG 4Å; W23-Y34 HydrophobicContact CZ3-CG 4Å; Q30-Y34 PolarHBondContact O-N 3.01Å; Y34-Q36 VanDerWaalsContact C-N 3.25Å; Y34-Q36 PolarHBondContact O-N 2.87Å; Y34-E37 PolarHBondContact O-N 2.88Å; Y34-M38 HydrophobicContact CD1-CG 4.45Å; Y34-M38 HydrophobicContact CD2-CG 4.03Å; Y34-M38 HydrophobicContact CE1-CG 4.03Å; Y34-M38 HydrophobicContact CE2-CE 4.3Å; Y34-M38 HydrophobicContact CE2-CG 3.62Å; Y34-M38 HydrophobicContact CE2-SD 3.99Å; Y34-M38 HydrophobicContact CG-CG 4.48Å; Y34-M38 WeakPolarHBondContact O-CG 3.39Å; Y34-M38 PolarHBondContact O-N 3.08Å; Y34-M61 HydrophobicContact CE1-SD 4.48Å; Y34-M66 HydrophobicContact CD1-CE 3.69Å; Y34-M66 HydrophobicContact CE1-CE 3.37Å; Y34-M66 HydrophobicContact CE1-SD 3.95Å
35K87.2Confident86.1Confident57 Ų5776.5 Ų76.525%0.24836%0.36CS..Hα-helixtrans-58.6-40.5177-73.9-173179.3-166.30111.7K31 Q32 M33 K39 M61 M66K31-K35 WeakPolarHBondContact O-CG 3.46Å; K31-K35 PolarHBondContact O-N 3.34Å; K31-K35 VanDerWaalsContact O-N 3.07Å; Q32-K35 PolarHBondContact O-N 2.89Å; M33-K35 VanDerWaalsContact C-N 3.33Å; M33-K35 PolarHBondContact O-N 3.45Å; K35-K39 WeakPolarHBondContact O-CB 3.4Å; K35-K39 PolarHBondContact O-N 3.24Å; K35-M61 HydrophobicContact CB-CE 3.6Å; K35-M61 HydrophobicContact CG-CE 3.8Å; K35-M61 HydrophobicContact CG-SD 4.4Å; K35-M61 WeakPolarHBondContact O-CE 3.31Å; K35-M66 HydrophobicContact CG-CE 4.11Å
36Q84.3Confident86Confident102 Ų10273.9 Ų73.948%0.47735%0.347SS..Hα-helixtrans-68.3-40.5178.5-173.8165.54.600112.3Q32 M33 Y34 K39 T40Q32-Q36 WeakPolarHBondContact O-CB 3.46Å; Q32-Q36 PolarHBondContact O-N 3.46Å; M33-Q36 WeakPolarHBondContact O-CB 3.48Å; M33-Q36 PolarHBondContact O-N 2.94Å; M33-Q36 VanDerWaalsContact O-N 3.12Å; Y34-Q36 VanDerWaalsContact C-N 3.25Å; Y34-Q36 PolarHBondContact O-N 2.87Å; Q36-K39 PolarHBondContact O-N 2.77Å; Q36-T40 WeakPolarHBondContact O-CB 3.35Å; Q36-T40 PolarHBondContact O-N 3.02Å; Q36-T40 PolarHBondContact O-OG1 3.2Å
37E88.5Confident85.8Confident104 Ų10477.4 Ų77.449%0.48638%0.375SS..Hα-helixtrans-67.6-44.5-179.3-164.6160-168.800111.5M33 Y34 K39 T40 N41M33-E37 WeakPolarHBondContact O-CB 3.4Å; M33-E37 PolarHBondContact O-N 3.19Å; Y34-E37 PolarHBondContact O-N 2.88Å; E37-K39 VanDerWaalsContact C-N 3.35Å; E37-K39 PolarHBondContact O-N 3.3Å; E37-T40 PolarHBondContact O-N 3.34Å; E37-N41 WeakPolarHBondContact O-CB 3.44Å; E37-N41 VanDerWaalsContact O-CG 3.24Å; E37-N41 PolarHBondContact O-N 3.2Å; E37-N41 PolarHBondContact O-OD1 2.76Å
38M90.4Very high85.8Confident1 Ų176.9 Ų76.91%0.00538%0.375CS..Hα-helixtrans-61.7-41.4174.9-66-58.398.500112.1F11 A15 L16 Y34 N41 Y42 L57 I58 M61F11-M38 WeakPolarHBondContact CE2-O 3.19Å; F11-M38 HydrophobicContact CZ-CB 4.43Å; F11-M38 HydrophobicContact CZ-SD 4.43Å; A15-M38 HydrophobicContact CB-SD 4.07Å; L16-M38 HydrophobicContact CB-CE 4.36Å; L16-M38 PolarHBondContact N-SD 2.79Å; Y34-M38 HydrophobicContact CD1-CG 4.45Å; Y34-M38 HydrophobicContact CD2-CG 4.03Å; Y34-M38 HydrophobicContact CE1-CG 4.03Å; Y34-M38 HydrophobicContact CE2-CE 4.3Å; Y34-M38 HydrophobicContact CE2-CG 3.62Å; Y34-M38 HydrophobicContact CE2-SD 3.99Å; Y34-M38 HydrophobicContact CG-CG 4.48Å; Y34-M38 WeakPolarHBondContact O-CG 3.39Å; Y34-M38 PolarHBondContact O-N 3.08Å; M38-N41 PolarHBondContact O-N 3.09Å; M38-Y42 PolarHBondContact O-N 3.15Å; M38-Y42 VanDerWaalsContact O-N 3.08Å; M38-L57 HydrophobicContact CG-CD2 4.16Å; M38-L57 HydrophobicContact SD-CD2 4.19Å; M38-I58 HydrophobicContact CB-CD1 4.14Å; M38-I58 WeakPolarHBondContact O-CD1 3.37Å; M38-M61 HydrophobicContact CB-CE 4.16Å; M38-M61 HydrophobicContact CB-SD 4.17Å
39K88.3Confident85.7Confident98 Ų9871.2 Ų71.243%0.42637%0.366SS..Hα-helixtrans-63.1-44.2175.3-166.4-175.1-174.4-1570111.9K35 Q36 E37 N41 Y42 E43K35-K39 WeakPolarHBondContact O-CB 3.4Å; K35-K39 PolarHBondContact O-N 3.24Å; Q36-K39 PolarHBondContact O-N 2.77Å; E37-K39 VanDerWaalsContact C-N 3.35Å; E37-K39 PolarHBondContact O-N 3.3Å; K39-N41 PolarHBondContact O-N 3.1Å; K39-Y42 PolarHBondContact O-N 3.13Å; K39-E43 WeakPolarHBondContact CE-OE1 3.43Å; K39-E43 IonicContact NZ-OE1 2.99Å; K39-E43 PolarHBondContact NZ-OE1 3.39Å; K39-E43 WeakPolarHBondContact O-CG 3.25Å; K39-E43 PolarHBondContact O-N 3.33Å
40T87.1Confident85.5Confident62 Ų6269.6 Ų69.638%0.3836%0.36SS..Hα-helixtrans-64-41178.9-53.20000111.3Q36 E37 Y42 E43 T44Q36-T40 WeakPolarHBondContact O-CB 3.35Å; Q36-T40 PolarHBondContact O-N 3.02Å; Q36-T40 PolarHBondContact O-OG1 3.2Å; E37-T40 PolarHBondContact O-N 3.34Å; T40-Y42 VanDerWaalsContact C-N 3.34Å; T40-Y42 PolarHBondContact O-N 3.21Å; T40-E43 PolarHBondContact O-N 3.32Å; T40-T44 WeakPolarHBondContact O-CB 3.43Å; T40-T44 PolarHBondContact O-N 3.19Å; T40-T44 PolarHBondContact O-OG1 2.98Å
41N88.1Confident84.9Confident37 Ų3767.7 Ų67.720%0.19836%0.356CS..Hα-helixtrans-62-42.2176.4-71.5-6.4000111.3F11 V14 E37 M38 K39 T44 L45F11-N41 HydrophobicContact CE2-CB 4.29Å; V14-N41 PolarHBondContact O-ND2 2.95Å; V14-N41 VanDerWaalsContact O-ND2 3.15Å; E37-N41 WeakPolarHBondContact O-CB 3.44Å; E37-N41 VanDerWaalsContact O-CG 3.24Å; E37-N41 PolarHBondContact O-N 3.2Å; E37-N41 PolarHBondContact O-OD1 2.76Å; M38-N41 PolarHBondContact O-N 3.09Å; K39-N41 PolarHBondContact O-N 3.1Å; N41-T44 PolarHBondContact O-N 3.43Å; N41-L45 WeakPolarHBondContact O-CG 3.45Å; N41-L45 PolarHBondContact O-N 2.99Å
42Y88.1Confident84.1Confident34 Ų3474.7 Ų74.713%0.13339%0.387CS..Hα-helixtrans-64.1-51.3175173.6-107.4000112.2F11 M38 K39 T40 T44 L45 D46 A51 K54 P55 I58F11-Y42 HydrophobicContact CD2-CD2 4.44Å; M38-Y42 PolarHBondContact O-N 3.15Å; M38-Y42 VanDerWaalsContact O-N 3.08Å; K39-Y42 PolarHBondContact O-N 3.13Å; T40-Y42 VanDerWaalsContact C-N 3.34Å; T40-Y42 PolarHBondContact O-N 3.21Å; Y42-T44 PolarHBondContact O-N 3.26Å; Y42-L45 PolarHBondContact O-N 3.26Å; Y42-L45 VanDerWaalsContact O-N 3.1Å; Y42-D46 WeakPolarHBondContact O-CB 3.39Å; Y42-D46 PolarHBondContact O-N 2.94Å; Y42-A51 HydrophobicContact CD2-CB 4.49Å; Y42-A51 HydrophobicContact CE2-CB 3.93Å; Y42-K54 HydrophobicContact CE1-CG 4.28Å; Y42-K54 HydrophobicContact CE2-CB 4.48Å; Y42-K54 HydrophobicContact CE2-CG 4.31Å; Y42-P55 HydrophobicContact CD2-CG 3.91Å; Y42-P55 HydrophobicContact CE2-CG 4.28Å; Y42-I58 HydrophobicContact CD1-CG1 4.49Å; Y42-I58 HydrophobicContact CD1-CG2 4.2Å; Y42-I58 HydrophobicContact CD2-CG1 4.44Å; Y42-I58 HydrophobicContact CG-CG1 4Å
43E87.3Confident83.8Confident87 Ų8774 Ų7441%0.40739%0.394SS..Hα-helixtrans-58.6-35178.4-72.1171.8179.100111.9K39 T40 S47K39-E43 WeakPolarHBondContact CE-OE1 3.43Å; K39-E43 IonicContact NZ-OE1 2.99Å; K39-E43 PolarHBondContact NZ-OE1 3.39Å; K39-E43 WeakPolarHBondContact O-CG 3.25Å; K39-E43 PolarHBondContact O-N 3.33Å; T40-E43 PolarHBondContact O-N 3.32Å; E43-S47 VanDerWaalsContact O-CB 3.3Å; E43-S47 WeakPolarHBondContact O-CB 3.36Å; E43-S47 PolarHBondContact O-N 3.28Å; E43-S47 PolarHBondContact O-OG 3.29Å
44T84.9Confident83.7Confident71 Ų7172.8 Ų72.844%0.43639%0.386SS..Hα-helixtrans-68.2-45.5175.5-55.60000111.4T40 N41 Y42 S47 L48T40-T44 WeakPolarHBondContact O-CB 3.43Å; T40-T44 PolarHBondContact O-N 3.19Å; T40-T44 PolarHBondContact O-OG1 2.98Å; N41-T44 PolarHBondContact O-N 3.43Å; Y42-T44 PolarHBondContact O-N 3.26Å; T44-S47 PolarHBondContact O-N 3.42Å; T44-L48 HydrophobicContact CG2-CD1 4.11Å; T44-L48 WeakPolarHBondContact O-CB 3.14Å; T44-L48 WeakPolarHBondContact O-CG 3.28Å; T44-L48 PolarHBondContact O-N 2.91Å; T44-L48 VanDerWaalsContact O-N 3.08Å
45L86Confident83.6Confident11 Ų1173.2 Ų73.26%0.05839%0.39CS..Hα-helixtrans-67.4-36.4177.7-72.7171.1000112.5V9 F11 V14 N41 Y42 L48 G49 Y50 A51V9-L45 HydrophobicContact CB-CD2 4.44Å; V9-L45 HydrophobicContact CG1-CD2 4.08Å; F11-L45 VanDerWaalsContact CA-CD1 3.45Å; F11-L45 HydrophobicContact CB-CD1 3.95Å; F11-L45 HydrophobicContact CD2-CD1 4.07Å; F11-L45 HydrophobicContact CG-CD1 4.5Å; V14-L45 HydrophobicContact CG2-CD1 4.06Å; N41-L45 WeakPolarHBondContact O-CG 3.45Å; N41-L45 PolarHBondContact O-N 2.99Å; Y42-L45 PolarHBondContact O-N 3.26Å; Y42-L45 VanDerWaalsContact O-N 3.1Å; L45-L48 PolarHBondContact O-N 3.4Å; L45-G49 PolarHBondContact O-N 3.42Å; L45-Y50 HydrophobicContact CD2-CD2 4.37Å; L45-Y50 PolarHBondContact O-N 3.3Å; L45-A51 PolarHBondContact O-N 3.47Å
46D85.1Confident83.4Confident83 Ų8376 Ų7644%0.44441%0.408SS..Hα-helixtrans-64.8-46.3174-168.453.9000111.3Y42 L48 G49 A51Y42-D46 WeakPolarHBondContact O-CB 3.39Å; Y42-D46 PolarHBondContact O-N 2.94Å; D46-L48 PolarHBondContact O-N 2.93Å; D46-G49 PolarHBondContact O-N 3.13Å; D46-A51 HydrophobicContact CB-CB 4.02Å
47S77.9Confident83.3Confident106 Ų10671.2 Ų71.274%0.74139%0.386SS*.Hα-helixtrans-61.9-27.5175-60.10000113.4E43 T44 G49E43-S47 VanDerWaalsContact O-CB 3.3Å; E43-S47 WeakPolarHBondContact O-CB 3.36Å; E43-S47 PolarHBondContact O-N 3.28Å; E43-S47 PolarHBondContact O-OG 3.29Å; T44-S47 PolarHBondContact O-N 3.42Å; S47-G49 VanDerWaalsContact C-N 3.33Å
48L82.4Confident83.2Confident108 Ų10866.4 Ų66.457%0.56536%0.363SS*.THydrogen-bonded Turntrans-87-2.3175.9-68.1171000113.1T44 L45 D46 Y50T44-L48 HydrophobicContact CG2-CD1 4.11Å; T44-L48 WeakPolarHBondContact O-CB 3.14Å; T44-L48 WeakPolarHBondContact O-CG 3.28Å; T44-L48 PolarHBondContact O-N 2.91Å; T44-L48 VanDerWaalsContact O-N 3.08Å; L45-L48 PolarHBondContact O-N 3.4Å; D46-L48 PolarHBondContact O-N 2.93Å; L48-Y50 VanDerWaalsContact C-N 3.29Å; L48-Y50 HydrophobicContact CB-CD2 3.43Å; L48-Y50 VanDerWaalsContact CB-CD2 3.43Å; L48-Y50 HydrophobicContact CB-CE2 3.71Å; L48-Y50 HydrophobicContact CB-CG 4.45Å; L48-Y50 HydrophobicContact CD1-CD2 4.19Å; L48-Y50 HydrophobicContact CD1-CE2 4.24Å; L48-Y50 HydrophobicContact CG-CD2 4.44Å; L48-Y50 HydrophobicContact CG-CE2 4.5Å; L48-Y50 PolarHBondContact O-N 3.31Å
49G79.4Confident82.9Confident54 Ų5468.3 Ų68.356%0.55738%0.375SS*.THydrogen-bonded Turntrans73.415.9-178.200000114.6L45 D46 S47L45-G49 PolarHBondContact O-N 3.42Å; D46-G49 PolarHBondContact O-N 3.13Å; S47-G49 VanDerWaalsContact C-N 3.33Å
50Y80Confident82.4Confident109 Ų10968.4 Ų68.443%0.42737%0.373SS..  trans-91.6-9.9178.8-65.6-58.9000113.6L45 L48L45-Y50 HydrophobicContact CD2-CD2 4.37Å; L45-Y50 PolarHBondContact O-N 3.3Å; L48-Y50 VanDerWaalsContact C-N 3.29Å; L48-Y50 HydrophobicContact CB-CD2 3.43Å; L48-Y50 VanDerWaalsContact CB-CD2 3.43Å; L48-Y50 HydrophobicContact CB-CE2 3.71Å; L48-Y50 HydrophobicContact CB-CG 4.45Å; L48-Y50 HydrophobicContact CD1-CD2 4.19Å; L48-Y50 HydrophobicContact CD1-CE2 4.24Å; L48-Y50 HydrophobicContact CG-CD2 4.44Å; L48-Y50 HydrophobicContact CG-CE2 4.5Å; L48-Y50 PolarHBondContact O-N 3.31Å
51A71.6Confident82.1Confident28 Ų2866.6 Ų66.623%0.23136%0.36CS..  trans-92.999.7178.600000111.6Y42 L45 D46Y42-A51 HydrophobicContact CD2-CB 4.49Å; Y42-A51 HydrophobicContact CE2-CB 3.93Å; L45-A51 PolarHBondContact O-N 3.47Å; D46-A51 HydrophobicContact CB-CB 4.02Å
52F70.3Confident81.6Confident194 Ų19470.4 Ų70.485%0.85138%0.377SS*.SBendtrans-80.3-19176.3-61.9-81.6000113.5
53S79.5Confident81Confident92 Ų9273.9 Ų73.964%0.64339%0.394SS*.SBendtrans-157.4144.1179.257.50000109.9P55S53-P55 WeakPolarHBondContact O-CD 3.5Å
54K82.6Confident80.2Confident77 Ų7772.5 Ų72.534%0.33540%0.403SS..  trans-62.8120.8175.4-166.4171-167.2164.80110.5Y42 I58 E62Y42-K54 HydrophobicContact CE1-CG 4.28Å; Y42-K54 HydrophobicContact CE2-CB 4.48Å; Y42-K54 HydrophobicContact CE2-CG 4.31Å; K54-I58 VanDerWaalsContact CE-CG2 3.45Å; K54-I58 HydrophobicContact CG-CB 4.31Å; K54-I58 HydrophobicContact CG-CG2 4.32Å; K54-E62 WeakPolarHBondContact CE-OE1 3.49Å; K54-E62 WeakPolarHBondContact CE-OE2 3.44Å; K54-E62 IonicContact NZ-OE1 3.75Å; K54-E62 PolarHBondContact NZ-OE1 3.5Å; K54-E62 IonicContact NZ-OE2 2.75Å; K54-E62 PolarHBondContact NZ-OE2 3.36Å
55P85.8Confident79.4Confident22 Ų2276.1 Ų76.114%0.14341%0.409CS..  trans-60.6144.6179.3-21.230.1000111.9F11 Y42 S53 L57 I58 T59F11-P55 HydrophobicContact CB-CG 3.74Å; F11-P55 HydrophobicContact CD1-CB 3.55Å; F11-P55 HydrophobicContact CD1-CG 3.4Å; F11-P55 VanDerWaalsContact CD1-CG 3.4Å; F11-P55 HydrophobicContact CD2-CG 3.92Å; F11-P55 HydrophobicContact CE1-CB 3.83Å; F11-P55 HydrophobicContact CE1-CG 3.94Å; F11-P55 HydrophobicContact CE2-CG 4.42Å; F11-P55 HydrophobicContact CG-CB 4.1Å; F11-P55 HydrophobicContact CG-CG 3.39Å; F11-P55 HydrophobicContact CZ-CG 4.42Å; Y42-P55 HydrophobicContact CD2-CG 3.91Å; Y42-P55 HydrophobicContact CE2-CG 4.28Å; S53-P55 WeakPolarHBondContact O-CD 3.5Å; P55-L57 PolarHBondContact O-N 2.78Å; P55-I58 HydrophobicContact CB-CG1 4.33Å; P55-I58 HydrophobicContact CG-CG1 4.29Å; P55-I58 PolarHBondContact O-N 3.07Å; P55-T59 PolarHBondContact O-N 3.43Å; P55-T59 VanDerWaalsContact O-N 3.16Å; P55-T59 PolarHBondContact O-OG1 3.08Å
56D82.7Confident78.7Confident116 Ų11677.2 Ų77.262%0.6241%0.414SS*.Hα-helixtrans-54.7-39.3178.3-67.8-31.8000111.6I58 T59 W60 L67D56-I58 VanDerWaalsContact C-N 3.31Å; D56-I58 PolarHBondContact O-N 3.42Å; D56-T59 PolarHBondContact O-N 2.79Å; D56-W60 WeakPolarHBondContact O-CB 3.3Å; D56-W60 PolarHBondContact O-N 3.36Å; D56-L67 HydrophobicContact CB-CD1 3.85Å
57L84.2Confident77.4Confident2 Ų276 Ų761%0.0141%0.407CS..Hα-helixtrans-55-43.8176.7-174.466.8000112.6F11 Y17 M38 P55 M61 M66 L67F11-L57 HydrophobicContact CE1-CB 4.35Å; F11-L57 HydrophobicContact CE1-CD2 4.04Å; F11-L57 HydrophobicContact CZ-CD2 4.33Å; Y17-L57 HydrophobicContact CD1-CD1 4.49Å; Y17-L57 HydrophobicContact CD1-CD2 4.27Å; Y17-L57 HydrophobicContact CE1-CB 4.38Å; Y17-L57 HydrophobicContact CE1-CD1 4.33Å; Y17-L57 HydrophobicContact CE1-CD2 3.82Å; Y17-L57 HydrophobicContact CE1-CG 4.4Å; M38-L57 HydrophobicContact CG-CD2 4.16Å; M38-L57 HydrophobicContact SD-CD2 4.19Å; P55-L57 PolarHBondContact O-N 2.78Å; L57-M61 HydrophobicContact CD1-SD 4.45Å; L57-M61 HydrophobicContact CG-SD 4.13Å; L57-M61 WeakPolarHBondContact O-CB 3.47Å; L57-M61 WeakPolarHBondContact O-CG 3.18Å; L57-M61 PolarHBondContact O-N 2.89Å; L57-M66 HydrophobicContact CD1-SD 4.04Å; L57-L67 HydrophobicContact CD1-CB 3.96Å
58I85.4Confident76.9Confident2 Ų273.8 Ų73.81%0.0139%0.387CS..Hα-helixtrans-71.3-45179.8-57.4-59.9000110.6F11 M38 Y42 K54 P55 D56 W60 M61 E62F11-I58 HydrophobicContact CE1-CG1 4.45Å; F11-I58 HydrophobicContact CE2-CD1 4.06Å; F11-I58 HydrophobicContact CE2-CG1 4.19Å; F11-I58 HydrophobicContact CZ-CD1 3.68Å; F11-I58 HydrophobicContact CZ-CG1 3.88Å; M38-I58 HydrophobicContact CB-CD1 4.14Å; M38-I58 WeakPolarHBondContact O-CD1 3.37Å; Y42-I58 HydrophobicContact CD1-CG1 4.49Å; Y42-I58 HydrophobicContact CD1-CG2 4.2Å; Y42-I58 HydrophobicContact CD2-CG1 4.44Å; Y42-I58 HydrophobicContact CG-CG1 4Å; K54-I58 VanDerWaalsContact CE-CG2 3.45Å; K54-I58 HydrophobicContact CG-CB 4.31Å; K54-I58 HydrophobicContact CG-CG2 4.32Å; P55-I58 HydrophobicContact CB-CG1 4.33Å; P55-I58 HydrophobicContact CG-CG1 4.29Å; P55-I58 PolarHBondContact O-N 3.07Å; D56-I58 VanDerWaalsContact C-N 3.31Å; D56-I58 PolarHBondContact O-N 3.42Å; I58-W60 VanDerWaalsContact C-N 3.28Å; I58-W60 PolarHBondContact O-N 3.34Å; I58-M61 PolarHBondContact O-N 3.46Å; I58-E62 PolarHBondContact O-N 2.98Å
59T84.6Confident76Confident42 Ų4272.5 Ų72.526%0.25838%0.379SS..Hα-helixtrans-58.7-41.6177.6-55.30000111.4P55 D56 E62 Q63P55-T59 PolarHBondContact O-N 3.43Å; P55-T59 VanDerWaalsContact O-N 3.16Å; P55-T59 PolarHBondContact O-OG1 3.08Å; D56-T59 PolarHBondContact O-N 2.79Å; T59-E62 PolarHBondContact O-N 3.41Å; T59-Q63 WeakPolarHBondContact O-CG 3.44Å; T59-Q63 PolarHBondContact O-N 3.4Å; T59-Q63 VanDerWaalsContact O-N 3.16Å
60W76.3Confident74.5Confident100 Ų10073.9 Ų73.938%0.37938%0.38SS..Hα-helixtrans-67.6-44.2177.1-78.852000111.6D56 I58 E62 Q63 G64 R65 L67D56-W60 WeakPolarHBondContact O-CB 3.3Å; D56-W60 PolarHBondContact O-N 3.36Å; I58-W60 VanDerWaalsContact C-N 3.28Å; I58-W60 PolarHBondContact O-N 3.34Å; W60-E62 VanDerWaalsContact C-N 3.27Å; W60-E62 PolarHBondContact O-N 3.04Å; W60-Q63 CarbonylContact O-C 3.58Å; W60-Q63 WeakPolarHBondContact O-CA 3.43Å; W60-Q63 PolarHBondContact O-N 2.87Å; W60-G64 PolarHBondContact O-N 3.05Å; W60-G64 VanDerWaalsContact O-N 3.15Å; W60-R65 CarbonylContact C-O 3.39Å; W60-R65 HydrophobicContact CB-CB 4.35Å; W60-R65 HydrophobicContact CD2-CB 4.41Å; W60-R65 HydrophobicContact CE3-CB 3.78Å; W60-R65 CarbonylContact O-C 3.59Å; W60-R65 WeakPolarHBondContact O-CA 3.37Å; W60-R65 PolarHBondContact O-N 3.41Å; W60-L67 HydrophobicContact CD2-CD1 4.26Å; W60-L67 HydrophobicContact CD2-CD2 4.22Å; W60-L67 HydrophobicContact CD2-CG 3.82Å; W60-L67 HydrophobicContact CE3-CD2 4.11Å; W60-L67 HydrophobicContact CE3-CG 3.86Å; W60-L67 HydrophobicContact CG-CD1 4.22Å; W60-L67 HydrophobicContact CG-CG 4.17Å; W60-L67 HydrophobicContact CH2-CD2 4.1Å; W60-L67 HydrophobicContact CZ2-CD2 4.19Å; W60-L67 HydrophobicContact CZ3-CD2 4.05Å; W60-L67 HydrophobicContact CZ3-CG 4.31Å
61M81.5Confident72.7Confident24 Ų2475.1 Ų75.112%0.11839%0.39CS..Hα-helixtrans-59.9-36.8177.8-77.817439.200112.8Y34 K35 M38 L57 I58 G64 R65 M66Y34-M61 HydrophobicContact CE1-SD 4.48Å; K35-M61 HydrophobicContact CB-CE 3.6Å; K35-M61 HydrophobicContact CG-CE 3.8Å; K35-M61 HydrophobicContact CG-SD 4.4Å; K35-M61 WeakPolarHBondContact O-CE 3.31Å; M38-M61 HydrophobicContact CB-CE 4.16Å; M38-M61 HydrophobicContact CB-SD 4.17Å; L57-M61 HydrophobicContact CD1-SD 4.45Å; L57-M61 HydrophobicContact CG-SD 4.13Å; L57-M61 WeakPolarHBondContact O-CB 3.47Å; L57-M61 WeakPolarHBondContact O-CG 3.18Å; L57-M61 PolarHBondContact O-N 2.89Å; I58-M61 PolarHBondContact O-N 3.46Å; M61-G64 PolarHBondContact O-N 3.3Å; M61-G64 VanDerWaalsContact O-N 3.17Å; M61-R65 WeakPolarHBondContact CA-O 3.47Å; M61-R65 PolarHBondContact N-O 3.29Å; M61-M66 HydrophobicContact CG-CE 4.37Å; M61-M66 HydrophobicContact CG-SD 3.94Å; M61-M66 HydrophobicContact SD-CE 4.48Å; M61-M66 HydrophobicContact SD-SD 4.28Å
62E78.4Confident71Confident116 Ų11682.3 Ų82.354%0.54242%0.419SS..Hα-helixtrans-69.7-33.9173.9-73.5178.9175.400113K54 I58 T59 W60 G64K54-E62 WeakPolarHBondContact CE-OE1 3.49Å; K54-E62 WeakPolarHBondContact CE-OE2 3.44Å; K54-E62 IonicContact NZ-OE1 3.75Å; K54-E62 PolarHBondContact NZ-OE1 3.5Å; K54-E62 IonicContact NZ-OE2 2.75Å; K54-E62 PolarHBondContact NZ-OE2 3.36Å; I58-E62 PolarHBondContact O-N 2.98Å; T59-E62 PolarHBondContact O-N 3.41Å; W60-E62 VanDerWaalsContact C-N 3.27Å; W60-E62 PolarHBondContact O-N 3.04Å; E62-G64 PolarHBondContact O-N 2.79Å
63Q75.5Confident69.2Low108 Ų10875.8 Ų75.851%0.50541%0.407SS..THydrogen-bonded Turntrans-75.42.5170.5-66.5-179.710.900113.3T59 W60 R65T59-Q63 WeakPolarHBondContact O-CG 3.44Å; T59-Q63 PolarHBondContact O-N 3.4Å; T59-Q63 VanDerWaalsContact O-N 3.16Å; W60-Q63 CarbonylContact O-C 3.58Å; W60-Q63 WeakPolarHBondContact O-CA 3.43Å; W60-Q63 PolarHBondContact O-N 2.87Å; Q63-R65 PolarHBondContact O-N 3.49Å
64G70.3Confident66.9Low57 Ų5777 Ų7759%0.58841%0.414SS*.THydrogen-bonded Turntrans75.87.8-176.800000114.6W60 M61 E62W60-G64 PolarHBondContact O-N 3.05Å; W60-G64 VanDerWaalsContact O-N 3.15Å; M61-G64 PolarHBondContact O-N 3.3Å; M61-G64 VanDerWaalsContact O-N 3.17Å; E62-G64 PolarHBondContact O-N 2.79Å
65R66.9Low64.3Low148 Ų14880.4 Ų80.456%0.55844%0.435SS*.  trans-98.6159.2176.9-63.8-171.6-104.4-153.7-1.9110.7W60 M61 Q63W60-R65 CarbonylContact C-O 3.39Å; W60-R65 HydrophobicContact CB-CB 4.35Å; W60-R65 HydrophobicContact CD2-CB 4.41Å; W60-R65 HydrophobicContact CE3-CB 3.78Å; W60-R65 CarbonylContact O-C 3.59Å; W60-R65 WeakPolarHBondContact O-CA 3.37Å; W60-R65 PolarHBondContact O-N 3.41Å; M61-R65 WeakPolarHBondContact CA-O 3.47Å; M61-R65 PolarHBondContact N-O 3.29Å; Q63-R65 PolarHBondContact O-N 3.49Å
66M71.7Confident61.5Low33 Ų3386.3 Ų86.316%0.16347%0.465CS..  trans-126.8137.5176.5-1716396.400110.1W23 Y34 K35 L57 M61 L68W23-M66 HydrophobicContact CE3-CE 4.27Å; W23-M66 HydrophobicContact CH2-CE 3.08Å; W23-M66 HydrophobicContact CZ2-CE 3.33Å; W23-M66 HydrophobicContact CZ3-CE 3.59Å; Y34-M66 HydrophobicContact CD1-CE 3.69Å; Y34-M66 HydrophobicContact CE1-CE 3.37Å; Y34-M66 HydrophobicContact CE1-SD 3.95Å; K35-M66 HydrophobicContact CG-CE 4.11Å; L57-M66 HydrophobicContact CD1-SD 4.04Å; M61-M66 HydrophobicContact CG-CE 4.37Å; M61-M66 HydrophobicContact CG-SD 3.94Å; M61-M66 HydrophobicContact SD-CE 4.48Å; M61-M66 HydrophobicContact SD-SD 4.28Å; M66-L68 HydrophobicContact CG-CD2 4.26Å; M66-L68 HydrophobicContact CG-CG 4.36Å
67L57.6Low59Low58 Ų5888.9 Ų88.930%0.30447%0.471SS..  trans-84.9115.2167.7-83.3164.7000108.7D56 L57 W60D56-L67 HydrophobicContact CB-CD1 3.85Å; L57-L67 HydrophobicContact CD1-CB 3.96Å; W60-L67 HydrophobicContact CD2-CD1 4.26Å; W60-L67 HydrophobicContact CD2-CD2 4.22Å; W60-L67 HydrophobicContact CD2-CG 3.82Å; W60-L67 HydrophobicContact CE3-CD2 4.11Å; W60-L67 HydrophobicContact CE3-CG 3.86Å; W60-L67 HydrophobicContact CG-CD1 4.22Å; W60-L67 HydrophobicContact CG-CG 4.17Å; W60-L67 HydrophobicContact CH2-CD2 4.1Å; W60-L67 HydrophobicContact CZ2-CD2 4.19Å; W60-L67 HydrophobicContact CZ3-CD2 4.05Å; W60-L67 HydrophobicContact CZ3-CG 4.31Å
68L67.3Low56.2Low60 Ų6094.8 Ų94.831%0.31451%0.507SS..  trans-108.2137.7174.9-65.5165.3000108.5F18 E20 W23 M66 S70F18-L68 HydrophobicContact CB-CD2 4.48Å; E20-L68 HydrophobicContact CB-CB 4.42Å; E20-L68 HydrophobicContact CB-CD1 4.11Å; E20-L68 HydrophobicContact CG-CD1 4.08Å; W23-L68 HydrophobicContact CB-CD2 3.4Å; W23-L68 VanDerWaalsContact CB-CD2 3.4Å; W23-L68 HydrophobicContact CD2-CD2 4.28Å; W23-L68 HydrophobicContact CG-CD2 3.65Å; M66-L68 HydrophobicContact CG-CD2 4.26Å; M66-L68 HydrophobicContact CG-CG 4.36Å; L68-S70 PolarHBondContact O-N 3.21Å
69I64.9Low53.4Low80 Ų80105.6 Ų105.641%0.4155%0.548SS..BIsolated β-bridgetrans-78.1120.1175.9-60.8177.1000107.9Y17 F18 S19Y17-I69 HydrophobicContact CG-CD1 4.03Å; F18-I69 PolarHBondContact O-N 3.43Å; F18-I69 VanDerWaalsContact O-N 3.09Å; S19-I69 WeakPolarHBondContact CA-O 3.23Å
70S46.9Very low50.5Low83 Ų83114.6 Ų114.658%0.5858%0.577SS**  trans-68.7134.4166.7179.50000109L68 Q72L68-S70 PolarHBondContact O-N 3.21Å; S70-Q72 PolarHBondContact O-N 3.39Å
71E42.6Very low48.1Very low135 Ų135116.1 Ų116.163%0.63160%0.598SS**SBendtrans-63.50.5-177.9-66.7-175158.600114Q21Q21-E71 PolarHBondContact NE2-OE1 3.37Å; Q21-E71 PolarHBondContact NE2-OE2 3.27Å; Q21-E71 VanDerWaalsContact NE2-OE2 3.17Å
72Q35.5Very low45.3Very low180 Ų180121.7 Ų121.784%0.84163%0.633SS**SBendtrans-120.187.2172.8-71.2174.8-8.700110.5S70S70-Q72 PolarHBondContact O-N 3.39Å
73G33.2Very low42.8Very low57 Ų57121.3 Ų121.359%0.58864%0.643SS**  trans168.895.1171.300000114.9L75G73-L75 PolarHBondContact O-N 3.07Å
74C31.6Very low40.6Very low117 Ų117122 Ų12279%0.79166%0.657SS**  trans-61.1125.5165.1-167.30000109.3D76C74-D76 VanDerWaalsContact C-N 3.35Å; C74-D76 PolarHBondContact O-N 3.28Å
75L28.2Very low38.6Very low149 Ų149125.2 Ų125.278%0.7867%0.668SS**  trans-70.489.1173.2-72.3172.6000109.8G73 K77G73-L75 PolarHBondContact O-N 3.07Å; L75-K77 PolarHBondContact O-N 3.32Å; L75-K77 VanDerWaalsContact O-N 3.11Å
76D27.2Very low36.6Very low145 Ų145125.1 Ų125.178%0.77568%0.683SS**  trans-71.799.2165.1-93.8-32.8000109.7C74 T78C74-D76 VanDerWaalsContact C-N 3.35Å; C74-D76 PolarHBondContact O-N 3.28Å; D76-T78 VanDerWaalsContact C-N 3.28Å; D76-T78 PolarHBondContact O-N 2.82Å
77K28.3Very low34.2Very low171 Ų171130.9 Ų130.974%0.74372%0.715SS**  trans-73.875.8170.9-67.8-175.8176.7-173.10110.1L75L75-K77 PolarHBondContact O-N 3.32Å; L75-K77 VanDerWaalsContact O-N 3.11Å
78T25.5Very low32.6Very low125 Ų125135 Ų13577%0.76773%0.732SS**  trans-140.395160.6-33.30000112.1D76D76-T78 VanDerWaalsContact C-N 3.28Å; D76-T78 PolarHBondContact O-N 2.82Å
79R26.8Very low30.6Very low229 Ų229138.9 Ų138.986%0.86475%0.749SS**  trans43.5113144.6-151179.3-128.1-143.52.5119.2
80R24Very low28.6Very low231 Ų231142.2 Ų142.287%0.87277%0.767SS**  trans16.9126138.8-56.6-178.6-167.4-1500.6116.7
81T26.9Very low27.5Very low133 Ų133144.6 Ų144.682%0.81677%0.773SS**  -169127.295.7-620000109.5
82T22.1Very low26.5Very low141 Ų141144.6 Ų144.687%0.86578%0.775SS**  trans-83.2125.1178.3-42.10000109.8
83S26.8Very low25.9Very low107 Ų107145 Ų14575%0.74877%0.774SS**  trans-159.1147.3151.649.80000110.1
84P27.5Very low25.6Very low124 Ų124149.9 Ų149.981%0.80579%0.786SS**  trans-97.3173.6-144.935.3-27.1000114.5
85P29.2Very low25.2Very low124 Ų124150.4 Ų150.481%0.80579%0.786SS**  trans-95.9149.2-150.436.1-31.4000113.9
86T24.4Very low24.8Very low145 Ų145146.8 Ų146.889%0.8979%0.785SS**  trans-121.9138161.342.70000109.9
87D21.5Very low24.7Very low154 Ų154149.3 Ų149.382%0.82479%0.789SS**  trans-63.6169.6-179.2-162.42.3000113.2
88E24.8Very low24.4Very low144 Ų144147.4 Ų147.467%0.67379%0.787SS**  trans102.3102.1161.4-59.6-160110.500120.4
89Q24.9Very low24.3Very low143 Ų143147.6 Ų147.667%0.66878%0.782SS**  69.7113.8118.8-64.3-168.151.400120.9
90L22.9Very low24Very low149 Ų149142.6 Ų142.678%0.7878%0.781SS**  60.6115.2122.4-73.5161.6000120.3
91N22.7Very low24Very low134 Ų134140.6 Ų140.672%0.71778%0.779SS**  119.7134.7115.2-15519.7000118.8
92M22.6Very low23.6Very low134 Ų134141.4 Ų141.466%0.6678%0.778SS**  trans59.5113.6148.9-93.4159.478.100122
93K22.7Very low23.8Very low188 Ų188142.5 Ų142.582%0.81778%0.779SS**  42.7110.4122.6-65.6180-179.1172.70116.4
94N27.3Very low23.5Very low160 Ų160146.1 Ų146.186%0.85678%0.784SS**  trans-148146134.1-141.1-4.9000113.9
95T22.1Very low23.4Very low128 Ų128144 Ų14479%0.78579%0.785SS**  trans-80.2146.3-171.7310000114.7
96G21.4Very low23.1Very low74 Ų74144.3 Ų144.376%0.76379%0.785SS**  trans25.2121.8143.800000122.6
97K24.7Very low24Very low198 Ų198142.8 Ų142.886%0.86178%0.778SS**  trans163.6148.7145.1-104.4-176.3177.3176.10106.4
98L21.7Very low24Very low131 Ų131146.6 Ų146.669%0.68678%0.78SS**  cis-176.5168.53.7-173.869.3000105.1
99L22.7Very low23.8Very low129 Ų129145.5 Ų145.568%0.67578%0.784SS**  trans89.798.6154.4-55.8176.6000119.1
100C20.3Very low23.7Very low124 Ų124147.7 Ų147.784%0.83879%0.791SS**  trans-67.2142.9144.9-55.20000110.3
101F25Very low23.6Very low188 Ų188149.1 Ų149.183%0.82579%0.794SS**  trans-107.5125.5163.1-85.3-87.7000109.1
102D19.6Very low23.7Very low150 Ų150151.5 Ų151.580%0.80280%0.801SS**  trans-87.5141.8157.2-69-56.3000107.7
103D25Very low23.6Very low165 Ų165151.9 Ų151.988%0.88281%0.805SS**  trans-156144.5149.3-120.7-31.4000113
104E20.9Very low23.7Very low182 Ų182149.5 Ų149.585%0.8581%0.81SS**  trans-80.3161.1-168.8-63.4-174.3133.300114.1
105G25.9Very low23.4Very low81 Ų81152 Ų15284%0.83581%0.808SS**  trans-168.696.4166.200000112.6
106T22.7Very low23.7Very low129 Ų129154.3 Ų154.379%0.79182%0.815SS**  trans-92.3-175.5176.6-15.60000111.4
107P43.8Very low23.8Very low114 Ų114157.8 Ų157.874%0.7482%0.816SS**  -121170.7-125.637.2-15.9000115.8
108R21.1Very low23.7Very low234 Ų234151.9 Ų151.988%0.88381%0.811SS**  trans-135.1113.3163.4-80.7-172.5166.7-167.3-3.4108.7
109T19.4Very low24.1Very low121 Ų121151.9 Ų151.974%0.74282%0.819SS**  59.2128.586.252.60000116.4
110K24.4Very low24.2Very low188 Ų188153.9 Ų153.982%0.81783%0.825SS**  trans131.7100159.7-74.3176.3179-165.20110.2
111E19.8Very low24.6Very low180 Ų180158.1 Ų158.184%0.84183%0.829SS**  78.5148.373.4-78.6-176.6154.600114.4
112E25.1Very low24.7Very low184 Ų184156.7 Ų156.786%0.8683%0.825SS**  trans93.794173-55.4-170.4158.500116.1
113D20.1Very low24.9Very low141 Ų141155.9 Ų155.975%0.75482%0.821SS**  59.2105.278.2-89.4-36.7000114.9
114C25.4Very low24.9Very low138 Ų138156.2 Ų156.293%0.93282%0.822SS**  trans-156.3120.1137.1-102.80000110.7
115R20.6Very low25.1Very low212 Ų212154.2 Ų154.280%0.883%0.826SS**  trans-76.8142.2-179.2-58.4176.8176.4-171.4-2.1110.3
116L27.9Very low25Very low178 Ų178155.4 Ų155.493%0.93283%0.828SS**  trans-152.2130.1147.1-106.4154.8000109.8
117N24.8Very low25.2Very low146 Ų146153.6 Ų153.678%0.78183%0.827SS**  trans-84.8146.3-162.7-68.9-69.5000114.1
118G21.1Very low24.4Very low75 Ų75156.5 Ų156.577%0.77384%0.835SS**  trans61.1154.9136.700000120.9
119P30.4Very low24.9Very low131 Ų131157.7 Ų157.785%0.85184%0.839SS**  cis-123.7168.522.936.5-20.3000116
120Q24Very low25.6Very low170 Ų170155 Ų15579%0.79484%0.835SS**  trans-63.5130.1-174.5-65.7144-30.800114
121K29.8Very low26.1Very low214 Ų214154.9 Ų154.993%0.9384%0.835SS**  trans-126.7100.6141.5-88.3-173176.1178.70107.7
122Q26.2Very low26.8Very low157 Ų157154.6 Ų154.673%0.73483%0.834SS**  trans-60.9140.2174.1-91.6166.4-18.500111.6
123D25.4Very low27.2Very low134 Ų134156.8 Ų156.872%0.71783%0.834SS**  trans62.395.5140.9-56.8-35.9000118.7
124L24.9Very low28.1Very low172 Ų172158.3 Ų158.390%0.90183%0.834SS**SBend160.972.1129.1-90.6145.5000110.3
125C23.9Very low28.7Very low140 Ų140157 Ų15795%0.94682%0.816SS**  trans-178.869.3156.2-100.40000111.9
126A24Very low29.3Very low106 Ų106153.6 Ų153.688%0.87681%0.813SS**  trans-138.668.9167.800000110.6
127A26.8Very low29.6Very low91 Ų91151.4 Ų151.475%0.75280%0.802SS**SBendtrans-148.733.5167.700000113.1
128L27.3Very low30.1Very low175 Ų175147.6 Ų147.692%0.91679%0.791SS**  trans-147.167.6168.3-73.9177.4000111.1
129R31.4Very low30.6Very low259 Ų259151.4 Ų151.498%0.97779%0.788SS**  trans-134.2117.8156.2-72.5-161.2-154.3-133.68.3108.6
130G34.9Very low30.7Very low64 Ų64150.7 Ų150.766%0.6678%0.782SS**SBendtrans158.2-26.7169.500000116.2
131K33.8Very low31Very low185 Ų185146.4 Ų146.480%0.80478%0.775SS**SBendtrans-111.7-3.6-174.9-78.5-177.4177174.90117
132E34.4Very low30.9Very low175 Ų175141.8 Ų141.882%0.81877%0.765SS**SBendtrans-94.7-14.2178.8-69.2-169.6151.600115.2
133R35.2Very low31Very low229 Ų229143.8 Ų143.886%0.86477%0.772SS**Hα-helixtrans-81-21.4172.9-90.3-176176.2-178.9-1.7114.5
134K37.3Very low31.2Very low174 Ų174146.8 Ų146.876%0.75778%0.782SS**Hα-helixtrans-83.1-13.1176.2-71.4-172.9177.3-176.80114
135I38Very low31.4Very low110 Ų110143.6 Ų143.656%0.56477%0.774SS**Hα-helixtrans-87.7-23.1177.7-60.8175.2000111.7
136L33.9Very low31.6Very low140 Ų140143 Ų14373%0.73377%0.769SS**Hα-helixtrans-79.8-28.4177.7-145.778.5000113.2
137L33.6Very low31.8Very low133 Ų133143.4 Ų143.470%0.69677%0.765SS**Hα-helixtrans-82.8-22.6177.4-93.6144.5000113.8Q139 T140L137-Q139 VanDerWaalsContact C-N 3.33Å; L137-Q139 PolarHBondContact O-N 2.82Å; L137-T140 PolarHBondContact O-OG1 3.06Å
138A35.2Very low31.8Very low66 Ų66146.8 Ų146.855%0.54577%0.769SS.*THydrogen-bonded Turntrans-79-11.7177.400000113.9
139Q33.3Very low31.9Very low154 Ų154149.8 Ų149.872%0.7277%0.768SS**THydrogen-bonded Turntrans-93.9-5.8177.1-71.5-172.6-7.400114L137L137-Q139 VanDerWaalsContact C-N 3.33Å; L137-Q139 PolarHBondContact O-N 2.82Å
140T31.7Very low31.7Very low116 Ų116146.7 Ų146.771%0.71277%0.765SS**SBendtrans-101.4-2.1176.831.30000114.2L137L137-T140 PolarHBondContact O-OG1 3.06Å
141A30.6Very low31.4Very low80 Ų80149.9 Ų149.966%0.66177%0.772SS**SBendtrans-118.855178.500000111.8
142T28Very low31Very low117 Ų117149.4 Ų149.472%0.71877%0.773SS**  trans-162.359.5163.4-5.70000111.7
143F28.4Very low30.8Very low199 Ų199149.3 Ų149.387%0.87378%0.776SS**  trans-138.767.2157.9-86.3-79.9000108S145F143-S145 PolarHBondContact O-N 3.41Å
144Q29.1Very low30.4Very low197 Ų197146.2 Ų146.292%0.92178%0.776SS**  trans-79.3106.8153.8-78.6-177.5-14.600106.4
145S28Very low29.8Very low105 Ų105145.9 Ų145.973%0.73478%0.782SS**PPolyproline II helixtrans-55.7133174.1-57.50000110.2F143F143-S145 PolarHBondContact O-N 3.41Å
146P29.6Very low29.4Very low129 Ų129150.2 Ų150.284%0.83880%0.797SS**PPolyproline II helixtrans-63.8137.4177-18.330.8000111.4
147S26.7Very low29.2Very low114 Ų114153.1 Ų153.180%0.79780%0.803SS**PPolyproline II helixtrans-56.5135.3177.953.40000112.8R149S147-R149 PolarHBondContact O-N 3.08Å
148L27.5Very low28.7Very low162 Ų162153.7 Ų153.785%0.84881%0.812SS**SBendtrans-4995.6167.5-73.2158.2000112.1
149R29.4Very low28.2Very low237 Ų237155.8 Ų155.889%0.89482%0.823SS**  trans-168.777.5147.8-75.9-145-176.3-170.40.5109.6S147S147-R149 PolarHBondContact O-N 3.08Å
150E27.1Very low27.6Very low194 Ų194156 Ų15691%0.90783%0.827SS**SBendtrans-171.129.3156.2-110.1169.9-158.500113
151T27.8Very low27.2Very low131 Ų131157.4 Ų157.480%0.80484%0.836SS**  trans-119.761.3170.453.70000110.5
152E26.5Very low26.7Very low176 Ų176158.1 Ų158.182%0.82284%0.842SS**  trans-126.4144.7158.1-76.1178.5169.700105.8
153I29.9Very low26.4Very low173 Ų173163.2 Ų163.289%0.88785%0.85SS**SBendtrans87.861.3-165.5-42154.8000114
154L26.6Very low26.2Very low164 Ų164160.2 Ų160.286%0.85984%0.842SS**  trans-165.267.4132.3-151.575.3000110.7
155N24.2Very low26.5Very low166 Ų166155 Ų15589%0.88883%0.826SS**  trans-151.478.8167.3-98.2-18.5000109.5
156K30.5Very low26.4Very low202 Ų202157.3 Ų157.388%0.87883%0.83SS**  trans-143.598.8159.5-103.4177.5-176.7177.90110.1
157K28.5Very low26.5Very low200 Ų200160.3 Ų160.387%0.8783%0.83SS**  trans41.2103.3140.3-62.7-179.4178.1-176.80117.3
158V24.8Very low26.3Very low146 Ų146164.1 Ų164.189%0.88583%0.832SS**  trans-86.1115.5158.71740000107.5
159S23.4Very low26.2Very low109 Ų109162.9 Ų162.976%0.76283%0.826SS**  trans-100.4133.9171.2-48.80000109.1
160I21.2Very low26.1Very low158 Ų158158 Ų15881%0.8182%0.817SS**  trans-85.1132.6-178.9-65.3159.9000108.8
161T23.2Very low26Very low146 Ų146158.7 Ų158.790%0.89681%0.811SS**  trans-139.8133.5154.833.40000109.9
162A19.3Very low25.9Very low95 Ų95160.6 Ų160.679%0.78581%0.811SS**  trans-97.7146.7-177.800000110.5
163Y22.1Very low25.9Very low225 Ų225162.2 Ų162.288%0.88282%0.815SS**  trans-162.1135.7144.9-154.5-110000111.1
164D24.7Very low25.7Very low135 Ų135159.5 Ų159.572%0.72281%0.808SS**  trans-77-168.6171.9-142.2-112.6000109.6
165P35.7Very low25.7Very low88 Ų88163.2 Ų163.257%0.57181%0.811SS**  cis-127.5174.4-12.99.517.6000114.8
166D26.2Very low25.7Very low153 Ų153164.4 Ų164.482%0.81881%0.811SS**  trans108135.4135.7-110.9-41.7000123.1
167K30.6Very low25.6Very low193 Ų193161.1 Ų161.184%0.83981%0.809SS**  trans9396.5170.9-64.9-173178.8178.40121.3
168K23.1Very low25.5Very low193 Ų193157.5 Ų157.584%0.83981%0.806SS**  trans-11.5127.3138.1-62.9172.3176.7174.70116.4
169D25.2Very low25.6Very low137 Ų137153.8 Ų153.873%0.73380%0.796SS**  167.9144.291.4-113.4-46.6000114
170L27.9Very low25.8Very low133 Ų133158.6 Ų158.670%0.69680%0.798SS**  trans52.7111.8151.8-70.2147000124.3
171R24.5Very low26.1Very low209 Ų209158.7 Ų158.779%0.78980%0.799SS**  trans61.6116.6133.9-71.3-177.9-167.8-110.14121.9
172H26.2Very low26.1Very low172 Ų172158.3 Ų158.380%0.79679%0.787SS**  trans60.489.4144.1-72.4-41000119.6
173K26.3Very low26.6Very low210 Ų210160.8 Ų160.891%0.91379%0.786SS**  trans-140.4154.4147.1-86.1-170.3-177.9167.90113
174P26.2Very low27Very low115 Ų115155.8 Ų155.875%0.74778%0.781SS**  trans-99.7139.2-156.810.710.1000114.1E176P174-E176 PolarHBondContact O-N 3.38Å
175R26.1Very low27.5Very low242 Ų242156.2 Ų156.291%0.91379%0.789SS**  trans21.791.2155.3-79.2-176.6164.8173.1-2.2116.8
176E23.1Very low27.5Very low191 Ų191154.6 Ų154.689%0.89379%0.787SS**PPolyproline II helixtrans-62.7133.2163.3-64.9-174156.300111.2P174P174-E176 PolarHBondContact O-N 3.38Å
177T28.8Very low28.7Very low134 Ų134152.2 Ų152.282%0.82278%0.781SS**PPolyproline II helixtrans-93.7129.1172.8-54.10000107.6
178P27.7Very low30.1Very low124 Ų124152.5 Ų152.581%0.80578%0.776SS**PPolyproline II helixtrans-72.4138-162.9-1831.5000114.7
179G27Very low32.1Very low67 Ų67147.2 Ų147.269%0.69176%0.762SS**  trans60.184.5139.300000117.2L181G179-L181 PolarHBondContact O-N 2.97Å; G179-L181 VanDerWaalsContact O-N 3.07Å
180R26.2Very low34.5Very low211 Ų211143.8 Ų143.880%0.79674%0.74SS**  trans-62.8100.2160.9-172-175.4-160.1-140.87.8108.7E182R180-E182 IonicContact CZ-OE1 3.09Å; R180-E182 IonicContact NE-OE1 3.72Å; R180-E182 IonicContact NH1-OE1 3.86Å; R180-E182 PolarHBondContact NH1-OE1 3.22Å; R180-E182 PolarHBondContact O-N 3.47Å; R180-E182 VanDerWaalsContact O-N 3.11Å
181L28.3Very low36.4Very low160 Ų160140.7 Ų140.784%0.83873%0.729SS**  trans-67.1102.7163.8-90.7133.3000108.2G179 I183G179-L181 PolarHBondContact O-N 2.97Å; G179-L181 VanDerWaalsContact O-N 3.07Å; L181-I183 PolarHBondContact O-N 3.31Å
182E23.4Very low38.9Very low138 Ų138130.8 Ų130.865%0.64569%0.692SS**  trans-64.394.6167.6-66.9-92.2141.200108.3R180 P184R180-E182 IonicContact CZ-OE1 3.09Å; R180-E182 IonicContact NE-OE1 3.72Å; R180-E182 IonicContact NH1-OE1 3.86Å; R180-E182 PolarHBondContact NH1-OE1 3.22Å; R180-E182 PolarHBondContact O-N 3.47Å; R180-E182 VanDerWaalsContact O-N 3.11Å; E182-P184 WeakPolarHBondContact O-CD 3.47Å
183I28.4Very low41.3Very low147 Ų147130.8 Ų130.875%0.75469%0.686SS**  trans-77.9119.4168.4-59.7173.2000106.7L181 T185L181-I183 PolarHBondContact O-N 3.31Å; I183-T185 PolarHBondContact O-N 2.96Å
184P31.9Very low43.4Very low119 Ų119124 Ų12477%0.77366%0.662SS**  trans-58.5132.6-175.1-22.632.3000111.4E182 G186E182-P184 WeakPolarHBondContact O-CD 3.47Å; P184-G186 PolarHBondContact O-N 2.81Å
185T35.2Very low45.9Very low145 Ų145121 Ų12189%0.8964%0.644SS**  trans-66.677.317740.70000111.3I183I183-T185 PolarHBondContact O-N 2.96Å
186G34.8Very low48.1Very low53 Ų53119.1 Ų119.155%0.54664%0.636SS.*  trans-63.5146.8165.600000110.9P184 R188P184-G186 PolarHBondContact O-N 2.81Å; G186-R188 PolarHBondContact O-N 2.93Å
187P50.8Low50.3Low104 Ų104116.4 Ų116.468%0.67562%0.622SS**  trans-59.6127.7-174.421-30.1000111.6C189P187-C189 PolarHBondContact O-N 2.87Å; P187-C189 VanDerWaalsContact O-N 3.12Å
188R61.6Low52.5Low199 Ų199114.4 Ų114.475%0.75161%0.609SS**  trans-65.9108.6-177.6-75.2-178.4-176.7178.52.2111.2G186 Y190G186-R188 PolarHBondContact O-N 2.93Å; R188-Y190 HydrophobicContact CB-CE2 4.16Å; R188-Y190 WeakPolarHBondContact O-CD2 3.38Å; R188-Y190 WeakPolarHBondContact O-CE2 3.49Å
189C65.3Low55Low81 Ų81110.5 Ų110.555%0.54758%0.579SS.*  trans-84.4136.3171.4-70.60000112P187 V198P187-C189 PolarHBondContact O-N 2.87Å; P187-C189 VanDerWaalsContact O-N 3.12Å; C189-V198 HydrophobicContact CB-CG1 3.57Å
190Y75.2Confident57.2Low66 Ų66114.2 Ų114.226%0.25958%0.579SS.*EExtended strand (participates in β ladder)trans-116.8110.8-179-58.7-86.7000110.2R188 F199 R202R188-Y190 HydrophobicContact CB-CE2 4.16Å; R188-Y190 WeakPolarHBondContact O-CD2 3.38Å; R188-Y190 WeakPolarHBondContact O-CE2 3.49Å; Y190-F199 WeakPolarHBondContact CB-O 3.38Å; Y190-F199 PolarHBondContact N-O 3.09Å; Y190-F199 WeakPolarHBondContact O-CD2 3.41Å; Y190-F199 PolarHBondContact O-N 2.91Å; Y190-R202 HydrophobicContact CD1-CB 4.12Å; Y190-R202 HydrophobicContact CD1-CG 4.2Å; Y190-R202 HydrophobicContact CD2-CB 4.1Å; Y190-R202 HydrophobicContact CE1-CB 3.94Å; Y190-R202 HydrophobicContact CE1-CG 4.15Å; Y190-R202 HydrophobicContact CE2-CB 3.93Å; Y190-R202 HydrophobicContact CG-CB 4.2Å
191S68.2Low59.6Low68 Ų68108 Ų10848%0.47656%0.564SS.*EExtended strand (participates in β ladder)trans-94.9146.1-179.261.90000113.7K197S191-K197 CarbonylContact C-O 3.52Å; S191-K197 WeakPolarHBondContact CA-O 3.43Å
192C76.4Confident61.8Low0 Ų0108.2 Ų108.20%055%0.554CS.*  trans-81.7119.8171.1-172.80000110.5V194 R196 K197 F199 L205 H208 H212C192-V194 PolarHBondContact O-N 3.26Å; C192-R196 WeakPolarHBondContact O-CA 3.4Å; C192-R196 PolarHBondContact O-N 3.19Å; C192-K197 PolarHBondContact N-O 3.41Å; C192-F199 HydrophobicContact CB-CE2 4.31Å; C192-L205 VanDerWaalsContact CA-CD1 3.49Å; C192-L205 HydrophobicContact CB-CD1 3.6Å; C192-H208 VanDerWaalsContact CB-CD2 3.41Å; C192-H208 WeakPolarHBondContact CB-CD2 3.39Å; C192-H208 WeakPolarHBondContact CB-NE2 3.34Å; C192-H208 PolarHBondContact SG-CD2 2.69Å; C192-H208 PolarHBondContact SG-NE2 3.12Å; C192-H212 PolarHBondContact SG-NE2 3.01Å
193Y76.8Confident64.5Low172 Ų172110.4 Ų110.468%0.67556%0.556SS**THydrogen-bonded Turntrans-69-19.9179.870.8-92.2000113.5
194V70.7Confident66.9Low69 Ų69106.4 Ų106.442%0.41854%0.536SS..THydrogen-bonded Turntrans-80.6-36.8-177.6-1730000112.1C192 H212C192-V194 PolarHBondContact O-N 3.26Å; V194-H212 HydrophobicContact CG1-CB 4.24Å; V194-H212 WeakPolarHBondContact CG1-ND1 3.39Å
195C77.3Confident69.2Low52 Ų52101.5 Ų101.535%0.35150%0.503SS..THydrogen-bonded Turntrans-136.114.5-179.777.60000114.8K197 H208 H212C195-K197 PolarHBondContact O-N 3.02Å; C195-H208 PolarHBondContact SG-CE1 2.95Å; C195-H208 PolarHBondContact SG-NE2 3.18Å; C195-H212 PolarHBondContact SG-NE2 3.23Å
196R72.7Confident71.4Confident202 Ų20298.9 Ų98.976%0.76248%0.484SS*.  trans591.9176.1-59-70.1-178.9146.20.2117.8C192 V198C192-R196 WeakPolarHBondContact O-CA 3.4Å; C192-R196 PolarHBondContact O-N 3.19Å; R196-V198 PolarHBondContact O-N 3Å
197K69.6Low73.5Confident133 Ų133102.2 Ų102.258%0.57848%0.483SS*.  trans-56.6134.2172.8-72.6-171.7179.2-170.70111.9S191 C192 C195 F199S191-K197 CarbonylContact C-O 3.52Å; S191-K197 WeakPolarHBondContact CA-O 3.43Å; C192-K197 PolarHBondContact N-O 3.41Å; C195-K197 PolarHBondContact O-N 3.02Å; K197-F199 HydrophobicContact CB-CE2 3.82Å; K197-F199 HydrophobicContact CB-CZ 4Å; K197-F199 WeakPolarHBondContact O-CE2 3.3Å
198V75.5Confident74.9Confident93 Ų9398.7 Ų98.756%0.56446%0.457SS*.EExtended strand (participates in β ladder)trans-103134.1-176.5-175.40000110.2C189 R196C189-V198 HydrophobicContact CB-CG1 3.57Å; R196-V198 PolarHBondContact O-N 3Å
199F79.5Confident75.6Confident41 Ų4193.2 Ų93.218%0.1844%0.439CS..EExtended strand (participates in β ladder)trans-124.2133.5-178.2-60.4-89.7000109.6Y190 C192 K197 V201 D204 L205 H208Y190-F199 WeakPolarHBondContact CB-O 3.38Å; Y190-F199 PolarHBondContact N-O 3.09Å; Y190-F199 WeakPolarHBondContact O-CD2 3.41Å; Y190-F199 PolarHBondContact O-N 2.91Å; C192-F199 HydrophobicContact CB-CE2 4.31Å; K197-F199 HydrophobicContact CB-CE2 3.82Å; K197-F199 HydrophobicContact CB-CZ 4Å; K197-F199 WeakPolarHBondContact O-CE2 3.3Å; F199-V201 VanDerWaalsContact C-N 3.32Å; F199-D204 HydrophobicContact CB-CB 4.48Å; F199-D204 HydrophobicContact CD1-CB 3.71Å; F199-D204 HydrophobicContact CE1-CB 4.41Å; F199-D204 HydrophobicContact CG-CB 4.38Å; F199-L205 HydrophobicContact CB-CB 4.23Å; F199-L205 HydrophobicContact CD2-CB 3.86Å; F199-L205 HydrophobicContact CD2-CD1 3.82Å; F199-L205 HydrophobicContact CD2-CG 4.45Å; F199-L205 HydrophobicContact CE2-CD1 4.01Å; F199-L205 HydrophobicContact CG-CB 4.15Å; F199-H208 HydrophobicContact CE1-CB 3.98Å; F199-H208 HydrophobicContact CE2-CB 3.92Å; F199-H208 AromaticContact CE2-CD2 3.55Å; F199-H208 AromaticContact CE2-CG 3.69Å; F199-H208 HydrophobicContact CZ-CB 3.4Å; F199-H208 VanDerWaalsContact CZ-CB 3.4Å; F199-H208 AromaticContact CZ-CD2 3.65Å; F199-H208 AromaticContact CZ-CG 3.29Å; F199-H208 AromaticContact CZ-ND1 3.78Å
200Q73.1Confident76.2Confident145 Ų14597.2 Ų97.268%0.67844%0.443SS*.SBendtrans-74.5-24.6175.6-63.7-163.43.400112.6
201V76.4Confident76.1Confident80 Ų8097.1 Ų97.149%0.48545%0.452SS..SBendtrans-115.3124.9-179.4-174.10000110.5F199 R203 D204F199-V201 VanDerWaalsContact C-N 3.32Å; V201-R203 HydrophobicContact CG1-CB 4.08Å; V201-R203 PolarHBondContact O-N 3.17Å; V201-D204 PolarHBondContact O-N 3.44Å
202R75.5Confident76.3Confident166 Ų16695.7 Ų95.763%0.62644%0.437SS*.Hα-helixtrans-54.6-30.9-179-172.9176.1178.8161.32.3113.5Y190 D204 L205 L206Y190-R202 HydrophobicContact CD1-CB 4.12Å; Y190-R202 HydrophobicContact CD1-CG 4.2Å; Y190-R202 HydrophobicContact CD2-CB 4.1Å; Y190-R202 HydrophobicContact CE1-CB 3.94Å; Y190-R202 HydrophobicContact CE1-CG 4.15Å; Y190-R202 HydrophobicContact CE2-CB 3.93Å; Y190-R202 HydrophobicContact CG-CB 4.2Å; R202-D204 VanDerWaalsContact C-N 3.3Å; R202-D204 PolarHBondContact O-N 3.33Å; R202-L205 PolarHBondContact O-N 3.42Å; R202-L206 HydrophobicContact CG-CD1 4.15Å; R202-L206 WeakPolarHBondContact O-CD1 3.37Å; R202-L206 PolarHBondContact O-N 2.78Å; R202-L206 VanDerWaalsContact O-N 3.1Å
203R79Confident75.6Confident183 Ų18399.5 Ų99.569%0.69146%0.464SS*.Hα-helixtrans-63.3-35.5178.9-168.2-177.1-69.9169.5-1.5111.7V201 L206 K207V201-R203 HydrophobicContact CG1-CB 4.08Å; V201-R203 PolarHBondContact O-N 3.17Å; R203-L206 WeakPolarHBondContact O-CB 3.44Å; R203-L206 PolarHBondContact O-N 3.1Å; R203-K207 PolarHBondContact O-N 3Å
204D79.5Confident74.4Confident64 Ų64100.6 Ų100.634%0.34247%0.472SS..Hα-helixtrans-77.5-37.4-179-58.9-35.9000111.5F199 V201 R202 L206 K207 H208F199-D204 HydrophobicContact CB-CB 4.48Å; F199-D204 HydrophobicContact CD1-CB 3.71Å; F199-D204 HydrophobicContact CE1-CB 4.41Å; F199-D204 HydrophobicContact CG-CB 4.38Å; V201-D204 PolarHBondContact O-N 3.44Å; R202-D204 VanDerWaalsContact C-N 3.3Å; R202-D204 PolarHBondContact O-N 3.33Å; D204-L206 PolarHBondContact O-N 3.11Å; D204-K207 PolarHBondContact O-N 2.94Å; D204-K207 VanDerWaalsContact O-N 3.15Å; D204-H208 VanDerWaalsContact O-CB 3.27Å; D204-H208 WeakPolarHBondContact O-CB 3.44Å; D204-H208 PolarHBondContact O-N 3.12Å
205L80.6Confident73.1Confident15 Ų15101.7 Ų101.78%0.07948%0.484CS..Hα-helixtrans-56.3-40.3166.8175.462.6000111.4C192 F199 R202 H208 K209C192-L205 VanDerWaalsContact CA-CD1 3.49Å; C192-L205 HydrophobicContact CB-CD1 3.6Å; F199-L205 HydrophobicContact CB-CB 4.23Å; F199-L205 HydrophobicContact CD2-CB 3.86Å; F199-L205 HydrophobicContact CD2-CD1 3.82Å; F199-L205 HydrophobicContact CD2-CG 4.45Å; F199-L205 HydrophobicContact CE2-CD1 4.01Å; F199-L205 HydrophobicContact CG-CB 4.15Å; R202-L205 PolarHBondContact O-N 3.42Å; L205-H208 PolarHBondContact O-N 3.17Å; L205-K209 HydrophobicContact CD1-CD 4.39Å; L205-K209 HydrophobicContact CD1-CG 4.16Å; L205-K209 HydrophobicContact CG-CD 4.33Å; L205-K209 HydrophobicContact CG-CG 4.48Å; L205-K209 WeakPolarHBondContact O-CB 3.5Å; L205-K209 WeakPolarHBondContact O-CG 3.46Å; L205-K209 PolarHBondContact O-N 3.09Å
206L81.8Confident71.1Confident90 Ų90107 Ų10747%0.47150%0.503SS..Hα-helixtrans-69.5-33.6177.9-85.1152.7000113.3R202 R203 D204 R210R202-L206 HydrophobicContact CG-CD1 4.15Å; R202-L206 WeakPolarHBondContact O-CD1 3.37Å; R202-L206 PolarHBondContact O-N 2.78Å; R202-L206 VanDerWaalsContact O-N 3.1Å; R203-L206 WeakPolarHBondContact O-CB 3.44Å; R203-L206 PolarHBondContact O-N 3.1Å; D204-L206 PolarHBondContact O-N 3.11Å; L206-R210 WeakPolarHBondContact O-CG 3.15Å; L206-R210 PolarHBondContact O-NE 3.09Å
207K79.2Confident69.1Low124 Ų124105.9 Ų105.954%0.53951%0.511SS..Hα-helixtrans-69.3-46.2171-72.4176.8-178.9173.80110.3R203 D204 K209 R210R203-K207 PolarHBondContact O-N 3Å; D204-K207 PolarHBondContact O-N 2.94Å; D204-K207 VanDerWaalsContact O-N 3.15Å; K207-K209 PolarHBondContact O-N 2.83Å; K207-R210 WeakPolarHBondContact O-CB 3.21Å; K207-R210 PolarHBondContact O-N 3.09Å; K207-R210 VanDerWaalsContact O-N 3.08Å
208H78.6Confident67.4Low29 Ų29104.2 Ų104.213%0.13452%0.515CS..Hα-helixtrans-62.5-40.3178.1171.873.6000113C192 C195 F199 D204 L205 R210 S211 H212C192-H208 VanDerWaalsContact CB-CD2 3.41Å; C192-H208 WeakPolarHBondContact CB-CD2 3.39Å; C192-H208 WeakPolarHBondContact CB-NE2 3.34Å; C192-H208 PolarHBondContact SG-CD2 2.69Å; C192-H208 PolarHBondContact SG-NE2 3.12Å; C195-H208 PolarHBondContact SG-CE1 2.95Å; C195-H208 PolarHBondContact SG-NE2 3.18Å; F199-H208 HydrophobicContact CE1-CB 3.98Å; F199-H208 HydrophobicContact CE2-CB 3.92Å; F199-H208 AromaticContact CE2-CD2 3.55Å; F199-H208 AromaticContact CE2-CG 3.69Å; F199-H208 HydrophobicContact CZ-CB 3.4Å; F199-H208 VanDerWaalsContact CZ-CB 3.4Å; F199-H208 AromaticContact CZ-CD2 3.65Å; F199-H208 AromaticContact CZ-CG 3.29Å; F199-H208 AromaticContact CZ-ND1 3.78Å; D204-H208 VanDerWaalsContact O-CB 3.27Å; D204-H208 WeakPolarHBondContact O-CB 3.44Å; D204-H208 PolarHBondContact O-N 3.12Å; L205-H208 PolarHBondContact O-N 3.17Å; H208-R210 PolarHBondContact O-N 3.38Å; H208-R210 VanDerWaalsContact O-N 3.12Å; H208-S211 PolarHBondContact O-N 2.91Å; H208-S211 PolarHBondContact O-OG 3.34Å; H208-H212 AromaticContact CD2-NE2 3.84Å; H208-H212 AromaticContact CE1-NE2 3.35Å; H208-H212 PolarHBondContact CE1-NE2 3.06Å; H208-H212 VanDerWaalsContact CE1-NE2 3.35Å; H208-H212 AromaticContact NE2-CD2 3.67Å; H208-H212 AromaticContact NE2-NE2 2.94Å; H208-H212 PolarHBondContact NE2-NE2 3.24Å
209K76.9Confident65Low84 Ų84111.5 Ų111.537%0.36553%0.532SS..Hα-helixtrans-59.4-25.5173.9-79.6-178.7178.3-175.90113.3L205 K207L205-K209 HydrophobicContact CD1-CD 4.39Å; L205-K209 HydrophobicContact CD1-CG 4.16Å; L205-K209 HydrophobicContact CG-CD 4.33Å; L205-K209 HydrophobicContact CG-CG 4.48Å; L205-K209 WeakPolarHBondContact O-CB 3.5Å; L205-K209 WeakPolarHBondContact O-CG 3.46Å; L205-K209 PolarHBondContact O-N 3.09Å; K207-K209 PolarHBondContact O-N 2.83Å
210R77.8Confident62.6Low165 Ų165118.6 Ų118.662%0.62356%0.56SS**Hα-helixtrans-73.4-26.1174.2-60.7177.2-147.7177.64.4112.1L206 K207 H208 H212 S213L206-R210 WeakPolarHBondContact O-CG 3.15Å; L206-R210 PolarHBondContact O-NE 3.09Å; K207-R210 WeakPolarHBondContact O-CB 3.21Å; K207-R210 PolarHBondContact O-N 3.09Å; K207-R210 VanDerWaalsContact O-N 3.08Å; H208-R210 PolarHBondContact O-N 3.38Å; H208-R210 VanDerWaalsContact O-N 3.12Å; R210-H212 VanDerWaalsContact C-N 3.33Å; R210-S213 PolarHBondContact O-N 3Å; R210-S213 PolarHBondContact O-OG 3.09Å
211S73.6Confident60.5Low65 Ų65117.7 Ų117.746%0.45557%0.566SS.*Hα-helixtrans-68.9-32.9176.771.60000112.1H208 S213 K214H208-S211 PolarHBondContact O-N 2.91Å; H208-S211 PolarHBondContact O-OG 3.34Å; S211-S213 PolarHBondContact O-N 3.19Å; S211-K214 PolarHBondContact O-N 3.23Å
212H71.5Confident58.3Low37 Ų37122.8 Ų122.817%0.17158%0.582CS.*Hα-helixtrans-64-25.7172.9-69.2-58.3000113.6C192 V194 C195 H208 R210 K214 S215C192-H212 PolarHBondContact SG-NE2 3.01Å; V194-H212 HydrophobicContact CG1-CB 4.24Å; V194-H212 WeakPolarHBondContact CG1-ND1 3.39Å; C195-H212 PolarHBondContact SG-NE2 3.23Å; H208-H212 AromaticContact CD2-NE2 3.84Å; H208-H212 AromaticContact CE1-NE2 3.35Å; H208-H212 PolarHBondContact CE1-NE2 3.06Å; H208-H212 VanDerWaalsContact CE1-NE2 3.35Å; H208-H212 AromaticContact NE2-CD2 3.67Å; H208-H212 AromaticContact NE2-NE2 2.94Å; H208-H212 PolarHBondContact NE2-NE2 3.24Å; R210-H212 VanDerWaalsContact C-N 3.33Å; H212-K214 PolarHBondContact O-N 3.38Å; H212-S215 PolarHBondContact O-N 2.87Å; H212-S215 PolarHBondContact O-OG 3.23Å
213S61.4Low56Low81 Ų81125.4 Ų125.457%0.56659%0.593SS**THydrogen-bonded Turntrans-72.8-10.3178.472.90000114R210 S211R210-S213 PolarHBondContact O-N 3Å; R210-S213 PolarHBondContact O-OG 3.09Å; S211-S213 PolarHBondContact O-N 3.19Å
214K51.4Low53.6Low194 Ų194125.5 Ų125.584%0.84360%0.599SS**THydrogen-bonded Turntrans-84.5-21.2175.1-73.6-172.9176.9-175.80113.3S211 H212S211-K214 PolarHBondContact O-N 3.23Å; H212-K214 PolarHBondContact O-N 3.38Å
215S44.3Very low51.1Low93 Ų93129.9 Ų129.965%0.6562%0.622SS**THydrogen-bonded Turntrans-102.1-6.8-174.655.30000115.8H212H212-S215 PolarHBondContact O-N 2.87Å; H212-S215 PolarHBondContact O-OG 3.23Å
216Q36.3Very low48.6Very low163 Ų163133.8 Ų133.876%0.76265%0.651SS**  trans-97.394.9173.7-82-174.4-14.100111.9C218Q216-C218 PolarHBondContact O-N 3.11Å
217L30.7Very low46.3Very low179 Ų179132.6 Ų132.694%0.93765%0.65SS**  trans-65.377.3160.3-79.8162.2000109.6
218C32.7Very low44.4Very low97 Ų97137.7 Ų137.766%0.65567%0.666SS**  trans-119.2102.3157.2-165.50000107.1Q216 Y220Q216-C218 PolarHBondContact O-N 3.11Å; C218-Y220 VanDerWaalsContact C-N 3.3Å; C218-Y220 PolarHBondContact O-N 3.02Å
219R25.1Very low42.3Very low246 Ų246139.6 Ų139.693%0.92869%0.693SS**  trans-6386.8177.3-88.1178.8169.5169.2-3.5109.5
220Y28.6Very low40.4Very low191 Ų191140.6 Ų140.675%0.74970%0.697SS**  trans-99.9135143.8-86-83.8000107.6C218 K222C218-Y220 VanDerWaalsContact C-N 3.3Å; C218-Y220 PolarHBondContact O-N 3.02Å; Y220-K222 PolarHBondContact O-N 2.93Å
221P30.8Very low38.8Very low126 Ų126136.4 Ų136.482%0.81869%0.693SS**  trans-51.4109.8171.9-26.835.1000109.3Y223P221-Y223 PolarHBondContact O-N 3.47Å
222K28.5Very low37.2Very low187 Ų187140.2 Ų140.281%0.81370%0.704SS**  trans-62.7100177.2-69.8175.1-179.2170.60106.7Y220 K224Y220-K222 PolarHBondContact O-N 2.93Å; K222-K224 VanDerWaalsContact C-N 3.26Å; K222-K224 PolarHBondContact O-N 3.02Å
223Y27.5Very low35.9Very low220 Ų220142.6 Ų142.686%0.86372%0.717SS**  trans-60.2100.8157.4-151.3-93.9000105.2P221 N225P221-Y223 PolarHBondContact O-N 3.47Å; Y223-N225 PolarHBondContact O-N 3.49Å
224K28.8Very low35.1Very low185 Ų185145.1 Ų145.180%0.80471%0.714SS**  trans-51.1110.5176.2-86.6177.9176.4173.70106.3K222 S226K222-K224 VanDerWaalsContact C-N 3.26Å; K222-K224 PolarHBondContact O-N 3.02Å; K224-S226 PolarHBondContact O-N 3.19Å
225N27.8Very low34.9Very low156 Ų156144.9 Ų144.983%0.83471%0.708SS**  trans-68.262.4161.3-94.4-23.2000108.3Y223 S227Y223-N225 PolarHBondContact O-N 3.49Å; N225-S227 PolarHBondContact O-N 3.46Å
226S27.3Very low34.8Very low98 Ų98144.3 Ų144.369%0.68570%0.701SS**  trans-77.175.3163.9-1760000107K224K224-S226 PolarHBondContact O-N 3.19Å
227S33.6Very low35.1Very low64 Ų64142.3 Ų142.345%0.44869%0.692SS.*  trans-169.239.4168-80.40000111.9N225N225-S227 PolarHBondContact O-N 3.46Å
228R39.8Very low35.9Very low232 Ų232144.1 Ų144.188%0.87569%0.686SS**SBendtrans-105.80.3163.2-143.1173.6176.8148.40.4114
229G33.2Very low36.7Very low68 Ų68146.7 Ų146.770%0.70169%0.692SS**SBendtrans-96-3.8164.300000114.5
230K38.6Very low38Very low106 Ų106142 Ų14246%0.46169%0.685SS.*Hα-helixtrans-94.25.5-177.9-71.6-174.8179.6179.40114.1R234K230-R234 WeakPolarHBondContact O-CB 3.43Å; K230-R234 WeakPolarHBondContact O-CG 3.4Å; K230-R234 PolarHBondContact O-N 3.32Å
231S43.4Very low39.1Very low77 Ų77136.8 Ų136.854%0.53868%0.675SS.*Hα-helixtrans-80.3-37.5174.754.10000112R234 R235S231-R234 PolarHBondContact O-N 2.86Å; S231-R235 PolarHBondContact O-N 3.34Å; S231-R235 VanDerWaalsContact O-N 3.08Å
232E39.7Very low40Very low144 Ų144140.7 Ų140.767%0.67368%0.683SS**Hα-helixtrans-65.7-49.3169.3-67.8-58.5140.200109.3R234 R235 T236E232-R234 VanDerWaalsContact C-N 3.31Å; E232-R234 PolarHBondContact O-N 2.86Å; E232-R235 PolarHBondContact O-N 3.23Å; E232-T236 PolarHBondContact O-N 3.43Å; E232-T236 PolarHBondContact O-OG1 2.9Å
233L44Very low41.4Very low87 Ų87138.8 Ų138.846%0.45567%0.674SS.*Hα-helixtrans-63.3-29.7176.3-156.273000113.8T236 Q237L233-T236 WeakPolarHBondContact CA-OG1 3.33Å; L233-T236 PolarHBondContact O-OG1 3.36Å; L233-Q237 HydrophobicContact CG-CG 4.44Å; L233-Q237 WeakPolarHBondContact O-CB 3.32Å; L233-Q237 WeakPolarHBondContact O-CG 3.5Å; L233-Q237 PolarHBondContact O-N 3.32Å
234R45.2Very low43.4Very low134 Ų134137.6 Ų137.651%0.50667%0.674SS.*Hα-helixtrans-78.2-20174-82.9-176.9-125.8-113.45.7113.3K230 S231 E232 R238K230-R234 WeakPolarHBondContact O-CB 3.43Å; K230-R234 WeakPolarHBondContact O-CG 3.4Å; K230-R234 PolarHBondContact O-N 3.32Å; S231-R234 PolarHBondContact O-N 2.86Å; E232-R234 VanDerWaalsContact C-N 3.31Å; E232-R234 PolarHBondContact O-N 2.86Å; R234-R238 WeakPolarHBondContact O-CB 3.26Å; R234-R238 PolarHBondContact O-N 3Å
235R46.3Very low46Very low190 Ų190135 Ų13572%0.71766%0.659SS**Hα-helixtrans-82-37.9173.7-158.5173.6177.6164.6-2.3109.9S231 E232 R238S231-R235 PolarHBondContact O-N 3.34Å; S231-R235 VanDerWaalsContact O-N 3.08Å; E232-R235 PolarHBondContact O-N 3.23Å; R235-R238 PolarHBondContact O-N 2.96Å
236T42.3Very low48.6Very low81 Ų81131.7 Ų131.750%0.49764%0.637SS.*Hα-helixtrans-71.1-38.1168.725.80000113.2E232 L233 R238 L239E232-T236 PolarHBondContact O-N 3.43Å; E232-T236 PolarHBondContact O-OG1 2.9Å; L233-T236 WeakPolarHBondContact CA-OG1 3.33Å; L233-T236 PolarHBondContact O-OG1 3.36Å; T236-R238 VanDerWaalsContact C-N 3.27Å; T236-R238 PolarHBondContact O-N 3.43Å; T236-L239 PolarHBondContact O-N 3.16Å
237Q43.2Very low51.3Low121 Ų121133.6 Ų133.657%0.56564%0.635SS**THydrogen-bonded Turntrans-70.7-17174.4-78.2178.2-17.600114.2L233 L239L233-Q237 HydrophobicContact CG-CG 4.44Å; L233-Q237 WeakPolarHBondContact O-CB 3.32Å; L233-Q237 WeakPolarHBondContact O-CG 3.5Å; L233-Q237 PolarHBondContact O-N 3.32Å; Q237-L239 PolarHBondContact O-N 3.47Å
238R48.5Very low53.9Low216 Ų216130.7 Ų130.782%0.81562%0.615SS**THydrogen-bonded Turntrans-71-22.6172.5-106.2-176-130.8-146.10.1112.9R234 R235 T236R234-R238 WeakPolarHBondContact O-CB 3.26Å; R234-R238 PolarHBondContact O-N 3Å; R235-R238 PolarHBondContact O-N 2.96Å; T236-R238 VanDerWaalsContact C-N 3.27Å; T236-R238 PolarHBondContact O-N 3.43Å
239L49.7Very low56Low151 Ų151125 Ų12579%0.79161%0.611SS**THydrogen-bonded Turntrans-91.8-13.1-179.2-81.3150.3000113.2T236 Q237T236-L239 PolarHBondContact O-N 3.16Å; Q237-L239 PolarHBondContact O-N 3.47Å
240L52.5Low58.4Low148 Ų148127.8 Ų127.878%0.77561%0.606SS**SBendtrans-128.425.9-165.6-93.4146.7000116.4
241C49.9Very low60.7Low81 Ų81124.4 Ų124.455%0.54760%0.595SS.*  trans-148.899.1166.9-117.60000111.7K243C241-K243 HydrophobicContact CB-CD 4.45Å; C241-K243 HydrophobicContact CB-CG 4.14Å; C241-K243 PolarHBondContact O-N 3.34Å
242Q49.4Very low62.7Low208 Ų208129.6 Ų129.697%0.97261%0.611SS**  trans-67.149.5162.5-65.8179.1-6.800111.1K244Q242-K244 PolarHBondContact O-N 3.45Å; Q242-K244 VanDerWaalsContact O-N 3.13Å
243K58.8Low65Low147 Ų147127.9 Ų127.964%0.63960%0.601SS**  trans-71.3110.9174.6-78.5-176.5176.2-179.20108.5C241 R245C241-K243 HydrophobicContact CB-CD 4.45Å; C241-K243 HydrophobicContact CB-CG 4.14Å; C241-K243 PolarHBondContact O-N 3.34Å; K243-R245 PolarHBondContact O-N 3.14Å; K243-R245 VanDerWaalsContact O-N 3.15Å
244K69.6Low66.9Low196 Ų196125.1 Ų125.185%0.85259%0.589SS**  trans-46.1116.7176-165.9171.7-176.8174.40109.5Q242Q242-K244 PolarHBondContact O-N 3.45Å; Q242-K244 VanDerWaalsContact O-N 3.13Å
245R82.5Confident68.9Low131 Ų131121.4 Ų121.449%0.49458%0.575SS.*  trans-87135.1179.7-57.8176.169.2-174.4-5.4108.2K243 Q247 S254 Y255 F256K243-R245 PolarHBondContact O-N 3.14Å; K243-R245 VanDerWaalsContact O-N 3.15Å; R245-Q247 PolarHBondContact O-N 3.18Å; R245-S254 PolarHBondContact NE-OG 3.28Å; R245-S254 PolarHBondContact NH2-O 3.43Å; R245-S254 PolarHBondContact NH2-OG 2.96Å; R245-S254 VanDerWaalsContact NH2-OG 3.11Å; R245-Y255 CarbonylContact C-O 3.58Å; R245-Y255 WeakPolarHBondContact CA-O 3.31Å; R245-F256 HydrophobicContact CG-CD1 4.35Å; R245-F256 HydrophobicContact CG-CE1 4.19Å
246F83.5Confident70.7Confident86 Ų86119.2 Ų119.238%0.37757%0.571SS.*EExtended strand (participates in β ladder)trans-75.9102.1173.4-60.8-85.3000108.6S254 Y255 K258 L261F246-S254 CarbonylContact O-C 3.5Å; F246-S254 VanDerWaalsContact O-CA 3.29Å; F246-S254 WeakPolarHBondContact O-CA 3.44Å; F246-Y255 PolarHBondContact N-O 2.8Å; F246-Y255 PolarHBondContact O-N 2.92Å; F246-K258 HydrophobicContact CD1-CB 4.09Å; F246-K258 HydrophobicContact CD1-CG 4.32Å; F246-K258 HydrophobicContact CD2-CB 4.37Å; F246-K258 HydrophobicContact CE1-CB 3.92Å; F246-K258 HydrophobicContact CE1-CD 4.49Å; F246-K258 HydrophobicContact CE1-CG 4.31Å; F246-K258 HydrophobicContact CE2-CB 4.21Å; F246-K258 HydrophobicContact CG-CB 4.31Å; F246-K258 HydrophobicContact CZ-CB 3.98Å; F246-L261 HydrophobicContact CB-CB 4.13Å; F246-L261 HydrophobicContact CB-CD2 3.82Å
247Q83.1Confident72.7Confident137 Ų137121 Ų12164%0.6458%0.577SS**EExtended strand (participates in β ladder)trans-79.1139.5178.8-173.4166.9-6.800110.6R245R245-Q247 PolarHBondContact O-N 3.18Å
248C88.2Confident74.6Confident4 Ų4122.1 Ų122.13%0.02758%0.58CS.*  trans-73.1134.6168.4-1700000109.2E250 C251 K253 L261 H268C248-E250 VanDerWaalsContact C-N 3.3Å; C248-C251 CarbonylContact C-O 3.55Å; C248-C251 WeakPolarHBondContact CB-O 3.32Å; C248-K253 WeakPolarHBondContact CB-O 3.45Å; C248-K253 PolarHBondContact N-O 2.89Å; C248-L261 HydrophobicContact CB-CD1 3.71Å; C248-H268 VanDerWaalsContact SG-CD2 3.56Å; C248-H268 PolarHBondContact SG-NE2 3.15Å; C248-H268 VanDerWaalsContact SG-NE2 3.39Å
249S84.1Confident76.3Confident112 Ų112114.1 Ų114.178%0.78357%0.565SS**SBendtrans-69-30.7177.745.40000112.5
250E83.2Confident78Confident127 Ų127109 Ų10959%0.59354%0.542SS*.SBendtrans-96.2-7.6-175.8-66.6-177.2-136.100113.9C248 H268C248-E250 VanDerWaalsContact C-N 3.3Å; E250-H268 WeakPolarHBondContact CB-CE1 3.45Å; E250-H268 VanDerWaalsContact CB-ND1 3.28Å; E250-H268 WeakPolarHBondContact CB-ND1 3.44Å; E250-H268 WeakPolarHBondContact OE2-CB 3.43Å; E250-H268 IonicContact OE2-CE1 2.89Å; E250-H268 IonicContact OE2-CG 3.9Å; E250-H268 IonicContact OE2-ND1 2.78Å; E250-H268 PolarHBondContact OE2-ND1 3.39Å
251C87.8Confident79.6Confident35 Ų35102.9 Ų102.924%0.23651%0.51CS..SBendtrans-154.2162.5172.573.30000113.3C248 K253 H264 H268C248-C251 CarbonylContact C-O 3.55Å; C248-C251 WeakPolarHBondContact CB-O 3.32Å; C251-K253 PolarHBondContact O-N 3.47Å; C251-H264 PolarHBondContact SG-NE2 2.85Å; C251-H268 PolarHBondContact SG-NE2 3.35Å; C251-H268 VanDerWaalsContact SG-NE2 3.36Å
252E86Confident81.2Confident185 Ų185102.7 Ų102.786%0.86451%0.506SS*.SBendtrans-67.48.6-177.5-60.8175.4-175.500115.1
253K87.6Confident82.8Confident108 Ų10896.5 Ų96.547%0.4748%0.482SS..  trans-82.4133.2-179-65.8177.4-1721620110.6C248 C251 Y255C248-K253 WeakPolarHBondContact CB-O 3.45Å; C248-K253 PolarHBondContact N-O 2.89Å; C251-K253 PolarHBondContact O-N 3.47Å; K253-Y255 HydrophobicContact CB-CE2 3.76Å
254S84.4Confident84.1Confident29 Ų2989.8 Ų89.820%0.20345%0.453CS..EExtended strand (participates in β ladder)trans-128.2137.2175.760.30000112.1R245 F246R245-S254 PolarHBondContact NE-OG 3.28Å; R245-S254 PolarHBondContact NH2-O 3.43Å; R245-S254 PolarHBondContact NH2-OG 2.96Å; R245-S254 VanDerWaalsContact NH2-OG 3.11Å; F246-S254 CarbonylContact O-C 3.5Å; F246-S254 VanDerWaalsContact O-CA 3.29Å; F246-S254 WeakPolarHBondContact O-CA 3.44Å
255Y87Confident84.9Confident56 Ų5684.1 Ų84.122%0.2243%0.43CS..EExtended strand (participates in β ladder)trans-115.9147.5-169.7-63.9-90.3000110.8R245 F246 K253 L257 L261 H264R245-Y255 CarbonylContact C-O 3.58Å; R245-Y255 WeakPolarHBondContact CA-O 3.31Å; F246-Y255 PolarHBondContact N-O 2.8Å; F246-Y255 PolarHBondContact O-N 2.92Å; K253-Y255 HydrophobicContact CB-CE2 3.76Å; Y255-L257 VanDerWaalsContact C-N 3.3Å; Y255-L261 HydrophobicContact CD2-CB 4.1Å; Y255-L261 HydrophobicContact CD2-CD1 3.9Å; Y255-L261 HydrophobicContact CE2-CD1 4.23Å; Y255-L261 HydrophobicContact CG-CB 4.42Å; Y255-H264 HydrophobicContact CD2-CB 4.46Å; Y255-H264 HydrophobicContact CE1-CB 4.09Å; Y255-H264 HydrophobicContact CE2-CB 3.65Å; Y255-H264 AromaticContact CE2-CD2 3.3Å; Y255-H264 WeakPolarHBondContact CE2-CD2 3.36Å; Y255-H264 AromaticContact CE2-CG 3.51Å; Y255-H264 VanDerWaalsContact CZ-CB 3.42Å; Y255-H264 AromaticContact CZ-CD2 3.68Å; Y255-H264 AromaticContact CZ-CG 3.39Å; Y255-H264 WeakPolarHBondContact OH-CB 3.48Å; Y255-H264 PolarHBondContact OH-CD2 3.12Å; Y255-H264 PolarHBondContact OH-ND1 3.27Å; Y255-H264 VanDerWaalsContact OH-ND1 3.17Å
256F83Confident85.1Confident145 Ų14579 Ų7964%0.63641%0.413SS*.SBendtrans-77.4-17.5177.7-67.1-77000113.5R245R245-F256 HydrophobicContact CG-CD1 4.35Å; R245-F256 HydrophobicContact CG-CE1 4.19Å
257L84.3Confident85.1Confident118 Ų11877.3 Ų77.362%0.61841%0.41SS*.SBendtrans-128.2135.7-177.7-64.3171000109.3Y255 G259 S260 L261Y255-L257 VanDerWaalsContact C-N 3.3Å; L257-G259 VanDerWaalsContact C-N 3.28Å; L257-G259 PolarHBondContact O-N 3.49Å; L257-S260 WeakPolarHBondContact O-CB 3.42Å; L257-S260 PolarHBondContact O-N 3.35Å; L257-L261 PolarHBondContact O-N 3.4Å
258K82.7Confident85.2Confident145 Ų14573.5 Ų73.563%0.6339%0.392SS*.Hα-helixtrans-56.8-41.8176-170.2177.6179.8-178.70111.5F246 S260 L261 V262F246-K258 HydrophobicContact CD1-CB 4.09Å; F246-K258 HydrophobicContact CD1-CG 4.32Å; F246-K258 HydrophobicContact CD2-CB 4.37Å; F246-K258 HydrophobicContact CE1-CB 3.92Å; F246-K258 HydrophobicContact CE1-CD 4.49Å; F246-K258 HydrophobicContact CE1-CG 4.31Å; F246-K258 HydrophobicContact CE2-CB 4.21Å; F246-K258 HydrophobicContact CG-CB 4.31Å; F246-K258 HydrophobicContact CZ-CB 3.98Å; K258-S260 VanDerWaalsContact C-N 3.27Å; K258-S260 PolarHBondContact O-N 3.22Å; K258-L261 WeakPolarHBondContact O-CA 3.2Å; K258-L261 WeakPolarHBondContact O-CB 3.45Å; K258-L261 PolarHBondContact O-N 3.49Å; K258-V262 WeakPolarHBondContact O-CG2 3.42Å; K258-V262 PolarHBondContact O-N 3.34Å
259G84.1Confident85.1Confident48 Ų4877 Ų7750%0.49541%0.413SS..Hα-helixtrans-59.7-33.3175.600000114.1L257 V262 T263L257-G259 VanDerWaalsContact C-N 3.28Å; L257-G259 PolarHBondContact O-N 3.49Å; G259-V262 PolarHBondContact O-N 3.24Å; G259-T263 WeakPolarHBondContact O-CG2 3.2Å; G259-T263 PolarHBondContact O-N 3.14Å; G259-T263 PolarHBondContact O-OG1 2.96Å; G259-T263 VanDerWaalsContact O-OG1 3.06Å
260S86.3Confident85Confident44 Ų4473.6 Ų73.631%0.30840%0.396SS..Hα-helixtrans-70.9-32.7173.9-59.80000112.4L257 K258 T263 H264L257-S260 WeakPolarHBondContact O-CB 3.42Å; L257-S260 PolarHBondContact O-N 3.35Å; K258-S260 VanDerWaalsContact C-N 3.27Å; K258-S260 PolarHBondContact O-N 3.22Å; S260-T263 WeakPolarHBondContact CA-OG1 3.31Å; S260-T263 PolarHBondContact O-OG1 3.37Å; S260-T263 VanDerWaalsContact O-OG1 3.09Å; S260-H264 VanDerWaalsContact O-CB 3.32Å; S260-H264 WeakPolarHBondContact O-CB 3.37Å; S260-H264 PolarHBondContact O-N 3.17Å
261L85.2Confident85.1Confident18 Ų1873 Ų739%0.09439%0.393CS..Hα-helixtrans-66.6-44.3170.2175.863000110.8F246 C248 Y255 L257 K258 T263 H264 Q265F246-L261 HydrophobicContact CB-CB 4.13Å; F246-L261 HydrophobicContact CB-CD2 3.82Å; C248-L261 HydrophobicContact CB-CD1 3.71Å; Y255-L261 HydrophobicContact CD2-CB 4.1Å; Y255-L261 HydrophobicContact CD2-CD1 3.9Å; Y255-L261 HydrophobicContact CE2-CD1 4.23Å; Y255-L261 HydrophobicContact CG-CB 4.42Å; L257-L261 PolarHBondContact O-N 3.4Å; K258-L261 WeakPolarHBondContact O-CA 3.2Å; K258-L261 WeakPolarHBondContact O-CB 3.45Å; K258-L261 PolarHBondContact O-N 3.49Å; L261-T263 PolarHBondContact O-N 3.22Å; L261-H264 CarbonylContact O-C 3.53Å; L261-H264 WeakPolarHBondContact O-CA 3.5Å; L261-H264 VanDerWaalsContact O-CB 3.31Å; L261-H264 WeakPolarHBondContact O-CB 3.39Å; L261-H264 PolarHBondContact O-N 2.99Å; L261-Q265 HydrophobicContact CD1-CG 4.39Å; L261-Q265 HydrophobicContact CG-CG 4.45Å; L261-Q265 WeakPolarHBondContact O-CG 2.92Å; L261-Q265 PolarHBondContact O-N 3.42Å
262V84.6Confident85Confident77 Ų7777.9 Ų77.947%0.46741%0.406SS..Hα-helixtrans-60.1-47.3177.8175.70000111.6K258 G259 H264 Q265K258-V262 WeakPolarHBondContact O-CG2 3.42Å; K258-V262 PolarHBondContact O-N 3.34Å; G259-V262 PolarHBondContact O-N 3.24Å; V262-H264 PolarHBondContact O-N 2.89Å; V262-Q265 PolarHBondContact O-N 3.29Å; V262-Q265 VanDerWaalsContact O-N 3.14Å
263T83.7Confident85Confident78 Ų7872.3 Ų72.348%0.47939%0.387SS..Hα-helixtrans-68.1-14.8173.6560000113.5G259 S260 L261 V266 Y285G259-T263 WeakPolarHBondContact O-CG2 3.2Å; G259-T263 PolarHBondContact O-N 3.14Å; G259-T263 PolarHBondContact O-OG1 2.96Å; G259-T263 VanDerWaalsContact O-OG1 3.06Å; S260-T263 WeakPolarHBondContact CA-OG1 3.31Å; S260-T263 PolarHBondContact O-OG1 3.37Å; S260-T263 VanDerWaalsContact O-OG1 3.09Å; L261-T263 PolarHBondContact O-N 3.22Å; T263-V266 WeakPolarHBondContact O-CG2 3.13Å; T263-Y285 VanDerWaalsContact O-CE1 3.28Å; T263-Y285 WeakPolarHBondContact O-CE1 3.26Å; T263-Y285 PolarHBondContact O-OH 3.43Å
264H85.8Confident85.2Confident6 Ų671.1 Ų71.13%0.02838%0.38CS..Hα-helixtrans-85-35.716917051.7000112.3C251 Y255 S260 L261 V262 V266 V267 H268C251-H264 PolarHBondContact SG-NE2 2.85Å; Y255-H264 HydrophobicContact CD2-CB 4.46Å; Y255-H264 HydrophobicContact CE1-CB 4.09Å; Y255-H264 HydrophobicContact CE2-CB 3.65Å; Y255-H264 AromaticContact CE2-CD2 3.3Å; Y255-H264 WeakPolarHBondContact CE2-CD2 3.36Å; Y255-H264 AromaticContact CE2-CG 3.51Å; Y255-H264 VanDerWaalsContact CZ-CB 3.42Å; Y255-H264 AromaticContact CZ-CD2 3.68Å; Y255-H264 AromaticContact CZ-CG 3.39Å; Y255-H264 WeakPolarHBondContact OH-CB 3.48Å; Y255-H264 PolarHBondContact OH-CD2 3.12Å; Y255-H264 PolarHBondContact OH-ND1 3.27Å; Y255-H264 VanDerWaalsContact OH-ND1 3.17Å; S260-H264 VanDerWaalsContact O-CB 3.32Å; S260-H264 WeakPolarHBondContact O-CB 3.37Å; S260-H264 PolarHBondContact O-N 3.17Å; L261-H264 CarbonylContact O-C 3.53Å; L261-H264 WeakPolarHBondContact O-CA 3.5Å; L261-H264 VanDerWaalsContact O-CB 3.31Å; L261-H264 WeakPolarHBondContact O-CB 3.39Å; L261-H264 PolarHBondContact O-N 2.99Å; V262-H264 PolarHBondContact O-N 2.89Å; H264-V266 PolarHBondContact O-N 3.44Å; H264-V266 VanDerWaalsContact O-N 3.13Å; H264-V267 WeakPolarHBondContact O-CA 3.41Å; H264-V267 WeakPolarHBondContact O-CB 3.45Å; H264-V267 VanDerWaalsContact O-CG2 3.23Å; H264-V267 WeakPolarHBondContact O-CG2 3.4Å; H264-V267 PolarHBondContact O-N 2.92Å; H264-H268 AromaticContact CE1-CD2 3.94Å; H264-H268 AromaticContact CE1-NE2 3.66Å; H264-H268 AromaticContact NE2-CD2 3.72Å; H264-H268 AromaticContact NE2-NE2 3.35Å; H264-H268 PolarHBondContact NE2-NE2 3.15Å
265Q85.7Confident85.4Confident77 Ų7773.6 Ų73.636%0.3640%0.395SS..Hα-helixtrans-57.5-28.8179.9-76.1170.6-3200112.6L261 V262 V267 H268 T269L261-Q265 HydrophobicContact CD1-CG 4.39Å; L261-Q265 HydrophobicContact CG-CG 4.45Å; L261-Q265 WeakPolarHBondContact O-CG 2.92Å; L261-Q265 PolarHBondContact O-N 3.42Å; V262-Q265 PolarHBondContact O-N 3.29Å; V262-Q265 VanDerWaalsContact O-N 3.14Å; Q265-V267 PolarHBondContact O-N 3.38Å; Q265-H268 WeakPolarHBondContact O-CA 3.46Å; Q265-H268 WeakPolarHBondContact O-CB 3.21Å; Q265-H268 PolarHBondContact O-N 2.92Å; Q265-T269 PolarHBondContact O-N 2.76Å
266V86Confident85.6Confident25 Ų2571.4 Ų71.415%0.15239%0.388CS..THydrogen-bonded Turntrans-62.4-11.5170.5-63.20000114.7T263 H264 T269 R284 Y285T263-V266 WeakPolarHBondContact O-CG2 3.13Å; H264-V266 PolarHBondContact O-N 3.44Å; H264-V266 VanDerWaalsContact O-N 3.13Å; V266-T269 WeakPolarHBondContact CA-OG1 3.44Å; V266-R284 HydrophobicContact CB-CG 4.15Å; V266-R284 HydrophobicContact CG2-CG 3.56Å; V266-R284 PolarHBondContact O-NE 2.99Å; V266-Y285 HydrophobicContact CG2-CE1 4.13Å
267V84.1Confident85.9Confident50 Ų5069.8 Ų69.830%0.30339%0.392SS..THydrogen-bonded Turntrans-71.1-40.1168.91780000110.6H264 Q265 Y285H264-V267 WeakPolarHBondContact O-CA 3.41Å; H264-V267 WeakPolarHBondContact O-CB 3.45Å; H264-V267 VanDerWaalsContact O-CG2 3.23Å; H264-V267 WeakPolarHBondContact O-CG2 3.4Å; H264-V267 PolarHBondContact O-N 2.92Å; Q265-V267 PolarHBondContact O-N 3.38Å; V267-Y285 WeakPolarHBondContact CG2-OH 3.21Å
268H86.4Confident85.9Confident56 Ų5668.9 Ų68.926%0.25939%0.385SS..THydrogen-bonded Turntrans-78.4-48.3-178-73.7-74.8000112C248 E250 C251 H264 Q265 G270C248-H268 VanDerWaalsContact SG-CD2 3.56Å; C248-H268 PolarHBondContact SG-NE2 3.15Å; C248-H268 VanDerWaalsContact SG-NE2 3.39Å; E250-H268 WeakPolarHBondContact CB-CE1 3.45Å; E250-H268 VanDerWaalsContact CB-ND1 3.28Å; E250-H268 WeakPolarHBondContact CB-ND1 3.44Å; E250-H268 WeakPolarHBondContact OE2-CB 3.43Å; E250-H268 IonicContact OE2-CE1 2.89Å; E250-H268 IonicContact OE2-CG 3.9Å; E250-H268 IonicContact OE2-ND1 2.78Å; E250-H268 PolarHBondContact OE2-ND1 3.39Å; C251-H268 PolarHBondContact SG-NE2 3.35Å; C251-H268 VanDerWaalsContact SG-NE2 3.36Å; H264-H268 AromaticContact CE1-CD2 3.94Å; H264-H268 AromaticContact CE1-NE2 3.66Å; H264-H268 AromaticContact NE2-CD2 3.72Å; H264-H268 AromaticContact NE2-NE2 3.35Å; H264-H268 PolarHBondContact NE2-NE2 3.15Å; Q265-H268 WeakPolarHBondContact O-CA 3.46Å; Q265-H268 WeakPolarHBondContact O-CB 3.21Å; Q265-H268 PolarHBondContact O-N 2.92Å; H268-G270 PolarHBondContact O-N 3.41Å
269T84.7Confident86.3Confident78 Ų7863.6 Ų63.648%0.47937%0.365SS..SBendtrans-69-7.5178.566.20000113.6Q265 V266 Q271Q265-T269 PolarHBondContact O-N 2.76Å; V266-T269 WeakPolarHBondContact CA-OG1 3.44Å; T269-Q271 PolarHBondContact O-N 3.1Å; T269-Q271 WeakPolarHBondContact OG1-CB 3.31Å; T269-Q271 WeakPolarHBondContact OG1-CG 3.28Å; T269-Q271 PolarHBondContact OG1-N 3.42Å
270G81.9Confident86.4Confident41 Ų4169.4 Ų69.442%0.42339%0.385SS..  trans67.4-2.6-176.400000114.5H268H268-G270 PolarHBondContact O-N 3.41Å
271Q84.9Confident86.5Confident115 Ų11573.1 Ų73.154%0.53740%0.396SS..  trans-62.6141-174.4-70.4-179.8-3.300112.1T269T269-Q271 PolarHBondContact O-N 3.1Å; T269-Q271 WeakPolarHBondContact OG1-CB 3.31Å; T269-Q271 WeakPolarHBondContact OG1-CG 3.28Å; T269-Q271 PolarHBondContact OG1-N 3.42Å
272R87.4Confident86.8Confident136 Ų13674.9 Ų74.951%0.51341%0.407SS..  trans-128.675.8-178.2-61.8171.583.6129.4-1.3109.2Y274 T282 F283R272-Y274 PolarHBondContact O-N 3.19Å; R272-T282 WeakPolarHBondContact CB-OG1 3.34Å; R272-T282 WeakPolarHBondContact CD-OG1 3.34Å; R272-T282 VanDerWaalsContact CZ-O 3.28Å; R272-T282 PolarHBondContact NE-O 2.91Å; R272-T282 PolarHBondContact NE-OG1 3.38Å; R272-T282 PolarHBondContact NH2-O 2.92Å; R272-F283 CarbonylContact C-O 3.56Å; R272-F283 WeakPolarHBondContact CA-O 3.04Å
273P85.3Confident87Confident69 Ų6972.7 Ų72.745%0.44839%0.391SS..  trans-68.3-7.6-166.6-20.433.6000115.3P275P273-P275 WeakPolarHBondContact O-CD 3.48Å
274Y91.5Very high87.3Confident83 Ų8372.5 Ų72.533%0.32538%0.382SS..EExtended strand (participates in β ladder)trans-114.283.3-171.9-56.2-82000110.6R272 F283 R284 R286R272-Y274 PolarHBondContact O-N 3.19Å; Y274-F283 WeakPolarHBondContact CB-O 3.38Å; Y274-F283 WeakPolarHBondContact CD2-O 3.35Å; Y274-F283 PolarHBondContact N-O 3.19Å; Y274-F283 PolarHBondContact O-N 2.92Å; Y274-R284 WeakPolarHBondContact CD2-O 3.27Å; Y274-R284 WeakPolarHBondContact CE2-O 3.44Å; Y274-R286 HydrophobicContact CD1-CB 3.93Å; Y274-R286 HydrophobicContact CD1-CG 4.28Å; Y274-R286 HydrophobicContact CE1-CB 3.69Å; Y274-R286 HydrophobicContact CE1-CG 4.2Å; Y274-R286 HydrophobicContact CG-CB 4.42Å
275P89.5Confident87.4Confident80 Ų8076.1 Ų76.152%0.51940%0.396SS..EExtended strand (participates in β ladder)trans-65.7148.4172.928.1-33.8000111.7P273 T282 L289P273-P275 WeakPolarHBondContact O-CD 3.48Å; P275-T282 HydrophobicContact CB-CG2 4.04Å; P275-L289 WeakPolarHBondContact O-CD2 3.4Å
276C91.2Very high87.4Confident11 Ų1181.3 Ų81.37%0.07441%0.412CS..  trans-80.6133.9168-1740000109.3E278 C279 K281 F283 L289 H292C276-E278 VanDerWaalsContact C-N 3.27Å; C276-E278 PolarHBondContact O-N 3.03Å; C276-C279 WeakPolarHBondContact CB-O 3.49Å; C276-K281 VanDerWaalsContact CB-O 3.26Å; C276-K281 WeakPolarHBondContact CB-O 3.32Å; C276-K281 PolarHBondContact N-O 3.39Å; C276-F283 HydrophobicContact CB-CE2 4.21Å; C276-L289 HydrophobicContact CB-CD1 3.9Å; C276-H292 PolarHBondContact SG-CD2 2.81Å; C276-H292 PolarHBondContact SG-NE2 3.08Å
277P88.5Confident87.4Confident110 Ų11083 Ų8371%0.71443%0.429SS*.SBendtrans-71.1-20.917627.3-34.3000113.6L293P277-L293 HydrophobicContact CG-CD2 4.24Å
278E85.2Confident87.6Confident100 Ų10083.8 Ų83.847%0.46743%0.431SS..SBendtrans-105.6-6-173.4-64.2-179.5-13100113.9C276 H296C276-E278 VanDerWaalsContact C-N 3.27Å; C276-E278 PolarHBondContact O-N 3.03Å; E278-H296 WeakPolarHBondContact CB-CE1 3.42Å; E278-H296 WeakPolarHBondContact CB-ND1 3.5Å; E278-H296 WeakPolarHBondContact OE2-CB 3.35Å; E278-H296 IonicContact OE2-CE1 3.58Å; E278-H296 IonicContact OE2-CG 3.09Å; E278-H296 IonicContact OE2-ND1 2.69Å; E278-H296 PolarHBondContact OE2-ND1 2.93Å
279C89.5Confident87.7Confident34 Ų3482.2 Ų82.223%0.2343%0.425CS..SBendtrans-160166.9173.667.30000111.6C276 K281 H292 H296C276-C279 WeakPolarHBondContact CB-O 3.49Å; C279-K281 PolarHBondContact O-N 3.42Å; C279-H292 PolarHBondContact SG-NE2 2.88Å; C279-H296 PolarHBondContact SG-NE2 3.15Å; C279-H296 VanDerWaalsContact SG-NE2 3.36Å
280D87.2Confident87.8Confident170 Ų17086 Ų8691%0.90944%0.435SS*.SBendtrans-70.713.5-175.3-48-44000114.9
281K89.2Confident88Confident122 Ų12288.3 Ų88.353%0.5343%0.433SS..  trans-85.5119.9-177.3-68.1177.2-174.8164.90110.9C276 C279 F283C276-K281 VanDerWaalsContact CB-O 3.26Å; C276-K281 WeakPolarHBondContact CB-O 3.32Å; C276-K281 PolarHBondContact N-O 3.39Å; C279-K281 PolarHBondContact O-N 3.42Å; K281-F283 HydrophobicContact CB-CE2 3.82Å; K281-F283 HydrophobicContact CB-CZ 3.94Å; K281-F283 WeakPolarHBondContact O-CE2 3.49Å
282T89.7Confident88.1Confident55 Ų5583.6 Ų83.634%0.33741%0.411SS..EExtended strand (participates in β ladder)trans-100145.5172.1620000111.9R272 P275R272-T282 WeakPolarHBondContact CB-OG1 3.34Å; R272-T282 WeakPolarHBondContact CD-OG1 3.34Å; R272-T282 VanDerWaalsContact CZ-O 3.28Å; R272-T282 PolarHBondContact NE-O 2.91Å; R272-T282 PolarHBondContact NE-OG1 3.38Å; R272-T282 PolarHBondContact NH2-O 2.92Å; P275-T282 HydrophobicContact CB-CG2 4.04Å
283F90.4Very high88.1Confident30 Ų3078.8 Ų78.813%0.13240%0.395CS..EExtended strand (participates in β ladder)trans-122.7145-176.9-61.8-88.8000111.2R272 Y274 C276 K281 N288 L289 H292R272-F283 CarbonylContact C-O 3.56Å; R272-F283 WeakPolarHBondContact CA-O 3.04Å; Y274-F283 WeakPolarHBondContact CB-O 3.38Å; Y274-F283 WeakPolarHBondContact CD2-O 3.35Å; Y274-F283 PolarHBondContact N-O 3.19Å; Y274-F283 PolarHBondContact O-N 2.92Å; C276-F283 HydrophobicContact CB-CE2 4.21Å; K281-F283 HydrophobicContact CB-CE2 3.82Å; K281-F283 HydrophobicContact CB-CZ 3.94Å; K281-F283 WeakPolarHBondContact O-CE2 3.49Å; F283-N288 HydrophobicContact CB-CB 4.3Å; F283-N288 HydrophobicContact CD1-CB 3.88Å; F283-N288 HydrophobicContact CG-CB 4.41Å; F283-L289 HydrophobicContact CB-CB 4.14Å; F283-L289 HydrophobicContact CD2-CB 3.92Å; F283-L289 HydrophobicContact CD2-CD1 3.71Å; F283-L289 HydrophobicContact CD2-CG 4.41Å; F283-L289 HydrophobicContact CE2-CD1 3.95Å; F283-L289 HydrophobicContact CG-CB 4.12Å; F283-H292 HydrophobicContact CE1-CB 3.78Å; F283-H292 HydrophobicContact CE2-CB 3.87Å; F283-H292 AromaticContact CE2-CD2 3.22Å; F283-H292 WeakPolarHBondContact CE2-CD2 3.2Å; F283-H292 AromaticContact CE2-CG 3.61Å; F283-H292 AromaticContact CE2-NE2 3.94Å; F283-H292 HydrophobicContact CZ-CB 3.34Å; F283-H292 AromaticContact CZ-CD2 3.28Å; F283-H292 WeakPolarHBondContact CZ-CD2 3.37Å; F283-H292 AromaticContact CZ-CG 3.15Å; F283-H292 AromaticContact CZ-ND1 3.8Å; F283-H292 AromaticContact CZ-NE2 3.93Å
284R88.4Confident88.1Confident75 Ų7576.5 Ų76.528%0.28338%0.38SS..SBendtrans-73-30176.5-174.7178.7-72.1138.1-3.5113.4V266 Y274V266-R284 HydrophobicContact CB-CG 4.15Å; V266-R284 HydrophobicContact CG2-CG 3.56Å; V266-R284 PolarHBondContact O-NE 2.99Å; Y274-R284 WeakPolarHBondContact CD2-O 3.27Å; Y274-R284 WeakPolarHBondContact CE2-O 3.44Å
285Y87.7Confident87.7Confident81 Ų8177.8 Ų77.832%0.31839%0.393SS..SBendtrans-130.6138.5-175.7-57-57.8000110.7T263 V266 V267 A287 N288 L289T263-Y285 VanDerWaalsContact O-CE1 3.28Å; T263-Y285 WeakPolarHBondContact O-CE1 3.26Å; T263-Y285 PolarHBondContact O-OH 3.43Å; V266-Y285 HydrophobicContact CG2-CE1 4.13Å; V267-Y285 WeakPolarHBondContact CG2-OH 3.21Å; Y285-A287 PolarHBondContact O-N 3.47Å; Y285-N288 WeakPolarHBondContact O-CB 3.5Å; Y285-N288 PolarHBondContact O-N 3.36Å; Y285-L289 PolarHBondContact O-N 2.93Å
286R85.9Confident87.3Confident186 Ų18677.1 Ų77.170%0.70238%0.382SS*.Hα-helixtrans-53.8-37.9176-167.5176.7174.2107.6-1.9113Y274 N288 L289 K290Y274-R286 HydrophobicContact CD1-CB 3.93Å; Y274-R286 HydrophobicContact CD1-CG 4.28Å; Y274-R286 HydrophobicContact CE1-CB 3.69Å; Y274-R286 HydrophobicContact CE1-CG 4.2Å; Y274-R286 HydrophobicContact CG-CB 4.42Å; R286-N288 VanDerWaalsContact C-N 3.26Å; R286-N288 PolarHBondContact O-N 3.07Å; R286-L289 PolarHBondContact O-N 3.11Å; R286-K290 PolarHBondContact O-N 3.18Å
287A86.4Confident87Confident60 Ų6084.1 Ų84.150%0.49641%0.407SS..Hα-helixtrans-63-31176.900000113.2Y285 K291Y285-A287 PolarHBondContact O-N 3.47Å; A287-K291 VanDerWaalsContact O-CG 3.3Å; A287-K291 WeakPolarHBondContact O-CG 3.47Å; A287-K291 PolarHBondContact O-N 3.45Å
288N88.8Confident86.6Confident67 Ų6781.4 Ų81.436%0.35840%0.399SS..Hα-helixtrans-76.6-39.4176.9-69.7-9.2000111.3F283 Y285 R286 K291 H292F283-N288 HydrophobicContact CB-CB 4.3Å; F283-N288 HydrophobicContact CD1-CB 3.88Å; F283-N288 HydrophobicContact CG-CB 4.41Å; Y285-N288 WeakPolarHBondContact O-CB 3.5Å; Y285-N288 PolarHBondContact O-N 3.36Å; R286-N288 VanDerWaalsContact C-N 3.26Å; R286-N288 PolarHBondContact O-N 3.07Å; N288-K291 PolarHBondContact O-N 3.36Å; N288-H292 WeakPolarHBondContact O-CB 3.47Å; N288-H292 PolarHBondContact O-N 3.11Å
289L88.5Confident86.4Confident24 Ų2481.3 Ų81.313%0.12640%0.399CS..Hα-helixtrans-58.7-48.3170.8173.961.1000110.5P275 C276 F283 Y285 R286 K291 H292 L293P275-L289 WeakPolarHBondContact O-CD2 3.4Å; C276-L289 HydrophobicContact CB-CD1 3.9Å; F283-L289 HydrophobicContact CB-CB 4.14Å; F283-L289 HydrophobicContact CD2-CB 3.92Å; F283-L289 HydrophobicContact CD2-CD1 3.71Å; F283-L289 HydrophobicContact CD2-CG 4.41Å; F283-L289 HydrophobicContact CE2-CD1 3.95Å; F283-L289 HydrophobicContact CG-CB 4.12Å; Y285-L289 PolarHBondContact O-N 2.93Å; R286-L289 PolarHBondContact O-N 3.11Å; L289-K291 VanDerWaalsContact C-N 3.31Å; L289-K291 PolarHBondContact O-N 2.91Å; L289-H292 CarbonylContact O-C 3.59Å; L289-H292 WeakPolarHBondContact O-CA 3.26Å; L289-H292 WeakPolarHBondContact O-CB 3.48Å; L289-H292 PolarHBondContact O-N 3.45Å; L289-L293 HydrophobicContact CD1-CD1 4.4Å; L289-L293 HydrophobicContact CD1-CD2 4.29Å; L289-L293 HydrophobicContact CD1-CG 4.08Å; L289-L293 HydrophobicContact CG-CD1 4.22Å; L289-L293 HydrophobicContact CG-CG 4.36Å; L289-L293 WeakPolarHBondContact O-CG 3.35Å; L289-L293 PolarHBondContact O-N 2.86Å
290K87.2Confident86.1Confident157 Ų15786.6 Ų86.668%0.68341%0.414SS*.Hα-helixtrans-55.9-43.5178.4-170.3173.9-176.1174.50112.7R286 H292 L293 C294R286-K290 PolarHBondContact O-N 3.18Å; K290-H292 VanDerWaalsContact C-N 3.33Å; K290-L293 PolarHBondContact O-N 3.37Å; K290-C294 PolarHBondContact O-SG 3.41Å
291K86.3Confident85.9Confident90 Ų9082.1 Ų82.139%0.39139%0.394SS..Hα-helixtrans-66.1-35.4175-69169-174.6-178.70112.7A287 N288 L289 C294A287-K291 VanDerWaalsContact O-CG 3.3Å; A287-K291 WeakPolarHBondContact O-CG 3.47Å; A287-K291 PolarHBondContact O-N 3.45Å; N288-K291 PolarHBondContact O-N 3.36Å; L289-K291 VanDerWaalsContact C-N 3.31Å; L289-K291 PolarHBondContact O-N 2.91Å; K291-C294 WeakPolarHBondContact O-CB 3.41Å; K291-C294 PolarHBondContact O-N 3.24Å
292H85.6Confident85.7Confident15 Ų1579.6 Ų79.67%0.06938%0.383CS..Hα-helixtrans-69.2-39.2177.6168.460.4000112C276 C279 F283 N288 L289 K290 C294 L295 H296C276-H292 PolarHBondContact SG-CD2 2.81Å; C276-H292 PolarHBondContact SG-NE2 3.08Å; C279-H292 PolarHBondContact SG-NE2 2.88Å; F283-H292 HydrophobicContact CE1-CB 3.78Å; F283-H292 HydrophobicContact CE2-CB 3.87Å; F283-H292 AromaticContact CE2-CD2 3.22Å; F283-H292 WeakPolarHBondContact CE2-CD2 3.2Å; F283-H292 AromaticContact CE2-CG 3.61Å; F283-H292 AromaticContact CE2-NE2 3.94Å; F283-H292 HydrophobicContact CZ-CB 3.34Å; F283-H292 AromaticContact CZ-CD2 3.28Å; F283-H292 WeakPolarHBondContact CZ-CD2 3.37Å; F283-H292 AromaticContact CZ-CG 3.15Å; F283-H292 AromaticContact CZ-ND1 3.8Å; F283-H292 AromaticContact CZ-NE2 3.93Å; N288-H292 WeakPolarHBondContact O-CB 3.47Å; N288-H292 PolarHBondContact O-N 3.11Å; L289-H292 CarbonylContact O-C 3.59Å; L289-H292 WeakPolarHBondContact O-CA 3.26Å; L289-H292 WeakPolarHBondContact O-CB 3.48Å; L289-H292 PolarHBondContact O-N 3.45Å; K290-H292 VanDerWaalsContact C-N 3.33Å; H292-C294 PolarHBondContact O-N 3.25Å; H292-L295 VanDerWaalsContact O-CB 3.22Å; H292-L295 WeakPolarHBondContact O-CB 3.47Å; H292-L295 PolarHBondContact O-N 2.89Å; H292-H296 AromaticContact CE1-CD2 3.68Å; H292-H296 AromaticContact CE1-NE2 3.49Å; H292-H296 PolarHBondContact CE1-NE2 3.4Å; H292-H296 AromaticContact NE2-CD2 3.53Å; H292-H296 AromaticContact NE2-NE2 3.3Å; H292-H296 PolarHBondContact NE2-NE2 3.07Å
293L87.7Confident85.4Confident35 Ų3580.8 Ų80.818%0.18339%0.393CS..Hα-helixtrans-59.9-27.8176.3-68.3174.5000112.9P277 L289 K290 L295 H296 R297P277-L293 HydrophobicContact CG-CD2 4.24Å; L289-L293 HydrophobicContact CD1-CD1 4.4Å; L289-L293 HydrophobicContact CD1-CD2 4.29Å; L289-L293 HydrophobicContact CD1-CG 4.08Å; L289-L293 HydrophobicContact CG-CD1 4.22Å; L289-L293 HydrophobicContact CG-CG 4.36Å; L289-L293 WeakPolarHBondContact O-CG 3.35Å; L289-L293 PolarHBondContact O-N 2.86Å; K290-L293 PolarHBondContact O-N 3.37Å; L293-L295 PolarHBondContact O-N 2.9Å; L293-H296 WeakPolarHBondContact O-CB 3.48Å; L293-H296 PolarHBondContact O-N 3.21Å; L293-H296 VanDerWaalsContact O-N 3.13Å; L293-R297 PolarHBondContact O-N 3.45Å
294C86.1Confident85.3Confident21 Ų2179.5 Ų79.514%0.14239%0.387CS..Hα-helixtrans-60.3-27.3171.4-60.60000112.9K290 K291 H292 G298 E299 V312K290-C294 PolarHBondContact O-SG 3.41Å; K291-C294 WeakPolarHBondContact O-CB 3.41Å; K291-C294 PolarHBondContact O-N 3.24Å; H292-C294 PolarHBondContact O-N 3.25Å; C294-G298 CarbonylContact O-C 3.55Å; C294-G298 PolarHBondContact O-N 3.35Å; C294-E299 WeakPolarHBondContact CB-O 3.43Å; C294-E299 PolarHBondContact O-N 2.99Å; C294-V312 HydrophobicContact CB-CG1 3.54Å; C294-V312 HydrophobicContact CB-CG2 4.38Å
295L82Confident85.1Confident111 Ų11180.1 Ų80.158%0.58142%0.417SS*.Hα-helixtrans-72.1-35.2176.1-60.7171000112.1H292 L293 V312H292-L295 VanDerWaalsContact O-CB 3.22Å; H292-L295 WeakPolarHBondContact O-CB 3.47Å; H292-L295 PolarHBondContact O-N 2.89Å; L293-L295 PolarHBondContact O-N 2.9Å; L295-V312 HydrophobicContact CD2-CG2 3.88Å
296H82.7Confident84.6Confident65 Ų6582.9 Ų82.930%0.30143%0.433SS..Hα-helixtrans-70.9-48.1177.2-84.9-77.8000111.7E278 C279 H292 L293 G298E278-H296 WeakPolarHBondContact CB-CE1 3.42Å; E278-H296 WeakPolarHBondContact CB-ND1 3.5Å; E278-H296 WeakPolarHBondContact OE2-CB 3.35Å; E278-H296 IonicContact OE2-CE1 3.58Å; E278-H296 IonicContact OE2-CG 3.09Å; E278-H296 IonicContact OE2-ND1 2.69Å; E278-H296 PolarHBondContact OE2-ND1 2.93Å; C279-H296 PolarHBondContact SG-NE2 3.15Å; C279-H296 VanDerWaalsContact SG-NE2 3.36Å; H292-H296 AromaticContact CE1-CD2 3.68Å; H292-H296 AromaticContact CE1-NE2 3.49Å; H292-H296 PolarHBondContact CE1-NE2 3.4Å; H292-H296 AromaticContact NE2-CD2 3.53Å; H292-H296 AromaticContact NE2-NE2 3.3Å; H292-H296 PolarHBondContact NE2-NE2 3.07Å; L293-H296 WeakPolarHBondContact O-CB 3.48Å; L293-H296 PolarHBondContact O-N 3.21Å; L293-H296 VanDerWaalsContact O-N 3.13Å; H296-G298 PolarHBondContact O-N 3.36Å; H296-G298 VanDerWaalsContact O-N 3.14Å
297R84.4Confident84.5Confident158 Ų15876.7 Ų76.760%0.59642%0.418SS*.SBendtrans-70.8-6.6178-61.7175.4-175.8-97.6-9.7113.8L293 E299L293-R297 PolarHBondContact O-N 3.45Å; R297-E299 HydrophobicContact CB-CB 4.26Å; R297-E299 HydrophobicContact CB-CG 3.77Å; R297-E299 WeakPolarHBondContact CD-OE1 3.45Å; R297-E299 PolarHBondContact O-N 3.38Å
298G79.1Confident84.3Confident53 Ų5376.6 Ų76.655%0.54642%0.423SS..  trans65.34.1-170.800000114.2C294 H296 R300C294-G298 CarbonylContact O-C 3.55Å; C294-G298 PolarHBondContact O-N 3.35Å; H296-G298 PolarHBondContact O-N 3.36Å; H296-G298 VanDerWaalsContact O-N 3.14Å; G298-R300 PolarHBondContact O-N 3.33Å
299E82.3Confident84Confident98 Ų9881.5 Ų81.546%0.45844%0.436SS..  trans-69.3121.4-177.1-72.9173.9-156.600111C294 R297C294-E299 WeakPolarHBondContact CB-O 3.43Å; C294-E299 PolarHBondContact O-N 2.99Å; R297-E299 HydrophobicContact CB-CB 4.26Å; R297-E299 HydrophobicContact CB-CG 3.77Å; R297-E299 WeakPolarHBondContact CD-OE1 3.45Å; R297-E299 PolarHBondContact O-N 3.38Å
300R83.5Confident83.8Confident146 Ų14681.4 Ų81.455%0.55144%0.439SS*.  trans-127.782.2177.5-71.5172.4171.3-163.411.3108.8G298 F302 A310 F311 V312G298-R300 PolarHBondContact O-N 3.33Å; R300-F302 PolarHBondContact O-N 3.11Å; R300-A310 HydrophobicContact CB-CB 3.41Å; R300-A310 VanDerWaalsContact CB-CB 3.41Å; R300-A310 WeakPolarHBondContact CD-O 3.25Å; R300-A310 HydrophobicContact CG-CB 4.39Å; R300-A310 PolarHBondContact NH1-O 3.35Å; R300-F311 CarbonylContact C-O 3.26Å; R300-F311 WeakPolarHBondContact CA-O 3.15Å; R300-V312 HydrophobicContact CG-CG2 4.01Å
301P81.8Confident83.7Confident76 Ų7675.9 Ų75.949%0.49442%0.415SS..  trans-63.6-18.1-168.7-24.234.9000114.8
302F85.9Confident83.7Confident68 Ų6872.3 Ų72.330%0.29840%0.401SS..EExtended strand (participates in β ladder)trans-107.795.9-171.4-57.5-75.7000111.2R300 A310 F311 V312 Q314 L317R300-F302 PolarHBondContact O-N 3.11Å; F302-A310 CarbonylContact O-C 3.55Å; F302-A310 WeakPolarHBondContact O-CA 3.33Å; F302-F311 HydrophobicContact CB-CB 4.32Å; F302-F311 PolarHBondContact N-O 2.96Å; F302-F311 WeakPolarHBondContact O-CD2 2.92Å; F302-F311 PolarHBondContact O-N 3Å; F302-V312 VanDerWaalsContact CD2-O 3.32Å; F302-V312 WeakPolarHBondContact CD2-O 3.38Å; F302-V312 VanDerWaalsContact CE2-O 3.25Å; F302-V312 WeakPolarHBondContact CE2-O 3.26Å; F302-Q314 HydrophobicContact CD1-CB 3.96Å; F302-Q314 HydrophobicContact CE1-CB 3.72Å; F302-Q314 HydrophobicContact CE1-CG 4.41Å; F302-Q314 HydrophobicContact CE2-CB 4.42Å; F302-Q314 HydrophobicContact CG-CB 4.38Å; F302-Q314 HydrophobicContact CZ-CB 3.96Å; F302-L317 HydrophobicContact CB-CB 4.01Å; F302-L317 HydrophobicContact CB-CD2 3.89Å
303C83.8Confident83.7Confident81 Ų8174.3 Ų74.355%0.54741%0.411SS..EExtended strand (participates in β ladder)trans-91140.7-179.6-62.50000112.7
304C86.9Confident83.6Confident2 Ų277.3 Ų77.31%0.01442%0.424CS..  trans-81.5119.7166.21790000109.8E306 C307 G308 R309 F311 L317 H320C304-E306 PolarHBondContact O-N 3.37Å; C304-E306 PolarHBondContact SG-N 3.23Å; C304-C307 VanDerWaalsContact SG-SG 3.66Å; C304-G308 VanDerWaalsContact O-CA 3.3Å; C304-G308 WeakPolarHBondContact O-CA 3.47Å; C304-G308 PolarHBondContact O-N 3.04Å; C304-R309 WeakPolarHBondContact CB-O 3.43Å; C304-R309 PolarHBondContact N-O 3.31Å; C304-F311 HydrophobicContact CB-CE2 4.5Å; C304-L317 HydrophobicContact CB-CD1 3.79Å; C304-H320 WeakPolarHBondContact CB-NE2 3.21Å; C304-H320 PolarHBondContact SG-NE2 2.81Å; C304-H320 VanDerWaalsContact SG-NE2 3.35Å
305G84.6Confident83.6Confident88 Ų8879.5 Ų79.591%0.90744%0.438SS*.THydrogen-bonded Turntrans-65.5-22.2177.800000114.7
306E78Confident83.8Confident139 Ų13977.6 Ų77.665%0.6543%0.427SS*.THydrogen-bonded Turntrans-89-34-176.5-67.3-175.9-144.800114C304 H324C304-E306 PolarHBondContact O-N 3.37Å; C304-E306 PolarHBondContact SG-N 3.23Å; E306-H324 VanDerWaalsContact CB-CE1 3.47Å; E306-H324 WeakPolarHBondContact CB-CE1 2.93Å; E306-H324 VanDerWaalsContact OE2-CB 3.23Å; E306-H324 WeakPolarHBondContact OE2-CB 3.21Å; E306-H324 IonicContact OE2-CE1 3.27Å; E306-H324 IonicContact OE2-CG 2.76Å; E306-H324 IonicContact OE2-ND1 3.64Å; E306-H324 PolarHBondContact OE2-ND1 3.46Å
307C83.4Confident84Confident56 Ų5675.1 Ų75.138%0.37842%0.415SS..THydrogen-bonded Turntrans-123.61.1-177.772.30000114.9C304 R309 H320C304-C307 VanDerWaalsContact SG-SG 3.66Å; C307-R309 PolarHBondContact O-N 2.78Å; C307-R309 VanDerWaalsContact O-N 3.11Å; C307-H320 PolarHBondContact SG-CE1 2.86Å; C307-H320 PolarHBondContact SG-NE2 2.78Å
308G82Confident84.1Confident59 Ų5970.5 Ų70.561%0.60841%0.405SS*.  trans69.91.1-179.800000115.1C304 A310C304-G308 VanDerWaalsContact O-CA 3.3Å; C304-G308 WeakPolarHBondContact O-CA 3.47Å; C304-G308 PolarHBondContact O-N 3.04Å; G308-A310 PolarHBondContact O-N 3.49Å
309R82.9Confident84.4Confident169 Ų16971.4 Ų71.464%0.63840%0.395SS*.  trans-68.7127.7177.4-71.9-177.7-176.1-123-1.3110.5C304 C307 F311C304-R309 WeakPolarHBondContact CB-O 3.43Å; C304-R309 PolarHBondContact N-O 3.31Å; C307-R309 PolarHBondContact O-N 2.78Å; C307-R309 VanDerWaalsContact O-N 3.11Å; R309-F311 HydrophobicContact CB-CE2 3.88Å; R309-F311 HydrophobicContact CB-CZ 3.95Å; R309-F311 WeakPolarHBondContact O-CE2 3.43Å
310A83.2Confident84.5Confident23 Ų2367.5 Ų67.519%0.1938%0.377CS..EExtended strand (participates in β ladder)trans-100.1145176.700000111.8R300 F302 G308R300-A310 HydrophobicContact CB-CB 3.41Å; R300-A310 VanDerWaalsContact CB-CB 3.41Å; R300-A310 WeakPolarHBondContact CD-O 3.25Å; R300-A310 HydrophobicContact CG-CB 4.39Å; R300-A310 PolarHBondContact NH1-O 3.35Å; F302-A310 CarbonylContact O-C 3.55Å; F302-A310 WeakPolarHBondContact O-CA 3.33Å; G308-A310 PolarHBondContact O-N 3.49Å
311F86.1Confident84.6Confident40 Ų4063.7 Ų63.718%0.17537%0.367CS..EExtended strand (participates in β ladder)trans-128.3153.6-177.4-59.6-85.9000111.1R300 F302 C304 R309 E316 L317 H320R300-F311 CarbonylContact C-O 3.26Å; R300-F311 WeakPolarHBondContact CA-O 3.15Å; F302-F311 HydrophobicContact CB-CB 4.32Å; F302-F311 PolarHBondContact N-O 2.96Å; F302-F311 WeakPolarHBondContact O-CD2 2.92Å; F302-F311 PolarHBondContact O-N 3Å; C304-F311 HydrophobicContact CB-CE2 4.5Å; R309-F311 HydrophobicContact CB-CE2 3.88Å; R309-F311 HydrophobicContact CB-CZ 3.95Å; R309-F311 WeakPolarHBondContact O-CE2 3.43Å; F311-E316 HydrophobicContact CB-CB 4.01Å; F311-E316 HydrophobicContact CD1-CB 3.88Å; F311-E316 HydrophobicContact CG-CB 4.17Å; F311-L317 HydrophobicContact CB-CB 4.36Å; F311-L317 HydrophobicContact CD2-CB 3.93Å; F311-L317 HydrophobicContact CD2-CD1 3.78Å; F311-L317 HydrophobicContact CD2-CG 4.47Å; F311-L317 HydrophobicContact CE2-CD1 3.98Å; F311-L317 HydrophobicContact CG-CB 4.34Å; F311-H320 HydrophobicContact CE1-CB 3.96Å; F311-H320 HydrophobicContact CE2-CB 3.71Å; F311-H320 AromaticContact CE2-CD2 3.44Å; F311-H320 VanDerWaalsContact CE2-CD2 3.44Å; F311-H320 WeakPolarHBondContact CE2-CD2 3.12Å; F311-H320 AromaticContact CE2-CG 3.43Å; F311-H320 VanDerWaalsContact CE2-CG 3.43Å; F311-H320 HydrophobicContact CZ-CB 3.39Å; F311-H320 AromaticContact CZ-CD2 3.67Å; F311-H320 AromaticContact CZ-CG 3.17Å; F311-H320 AromaticContact CZ-ND1 3.46Å; F311-H320 WeakPolarHBondContact CZ-ND1 3.37Å
312V86.2Confident84.8Confident16 Ų1662.4 Ų62.410%0.09735%0.352CS..SBendtrans-80-28.9179.7177.20000111C294 L295 R300 F302 E316C294-V312 HydrophobicContact CB-CG1 3.54Å; C294-V312 HydrophobicContact CB-CG2 4.38Å; L295-V312 HydrophobicContact CD2-CG2 3.88Å; R300-V312 HydrophobicContact CG-CG2 4.01Å; F302-V312 VanDerWaalsContact CD2-O 3.32Å; F302-V312 WeakPolarHBondContact CD2-O 3.38Å; F302-V312 VanDerWaalsContact CE2-O 3.25Å; F302-V312 WeakPolarHBondContact CE2-O 3.26Å; V312-E316 PolarHBondContact N-OE2 3.13Å
313Q85.4Confident84.6Confident57 Ų5763.4 Ų63.427%0.26636%0.36SS..SBendtrans-125.5144.7-178.2-55.4-17832.900112.6C315 E316 L317Q313-C315 PolarHBondContact O-N 2.63Å; Q313-C315 PolarHBondContact OE1-SG 3.2Å; Q313-E316 HydrophobicContact CB-CG 4.06Å; Q313-E316 PolarHBondContact N-OE2 2.81Å; Q313-E316 WeakPolarHBondContact O-CB 3.06Å; Q313-E316 PolarHBondContact O-N 2.72Å; Q313-L317 PolarHBondContact O-N 3.1Å; Q313-L317 VanDerWaalsContact O-N 3.17Å
314Q86.2Confident84.4Confident98 Ų9862.8 Ų62.846%0.45835%0.349SS..Hα-helixtrans-59.8-34176.2-17860.17.300113.1F302 E316 L317 T318F302-Q314 HydrophobicContact CD1-CB 3.96Å; F302-Q314 HydrophobicContact CE1-CB 3.72Å; F302-Q314 HydrophobicContact CE1-CG 4.41Å; F302-Q314 HydrophobicContact CE2-CB 4.42Å; F302-Q314 HydrophobicContact CG-CB 4.38Å; F302-Q314 HydrophobicContact CZ-CB 3.96Å; Q314-E316 VanDerWaalsContact C-N 3.32Å; Q314-E316 PolarHBondContact O-N 2.83Å; Q314-L317 PolarHBondContact O-N 3.21Å; Q314-T318 WeakPolarHBondContact O-CB 3.44Å; Q314-T318 PolarHBondContact O-N 3.13Å; Q314-T318 PolarHBondContact O-OG1 3.47Å
315C86.2Confident84.3Confident67 Ų6766 Ų6645%0.45337%0.371SS..Hα-helixtrans-66.5-34.5176.958.10000112Q313 T318 E319Q313-C315 PolarHBondContact O-N 2.63Å; Q313-C315 PolarHBondContact OE1-SG 3.2Å; C315-T318 PolarHBondContact O-N 3.07Å; C315-E319 WeakPolarHBondContact O-CB 3.35Å; C315-E319 WeakPolarHBondContact O-CG 3.38Å; C315-E319 PolarHBondContact O-N 3.26Å
316E86.1Confident84.1Confident71 Ų7164 Ų6433%0.33235%0.35SS..Hα-helixtrans-68.5-43.2176-64.4167.5-177.600110.9F311 V312 Q313 Q314 T318 E319 H320F311-E316 HydrophobicContact CB-CB 4.01Å; F311-E316 HydrophobicContact CD1-CB 3.88Å; F311-E316 HydrophobicContact CG-CB 4.17Å; V312-E316 PolarHBondContact N-OE2 3.13Å; Q313-E316 HydrophobicContact CB-CG 4.06Å; Q313-E316 PolarHBondContact N-OE2 2.81Å; Q313-E316 WeakPolarHBondContact O-CB 3.06Å; Q313-E316 PolarHBondContact O-N 2.72Å; Q314-E316 VanDerWaalsContact C-N 3.32Å; Q314-E316 PolarHBondContact O-N 2.83Å; E316-T318 VanDerWaalsContact C-N 3.34Å; E316-E319 PolarHBondContact O-N 2.98Å; E316-H320 VanDerWaalsContact O-CB 3.27Å; E316-H320 WeakPolarHBondContact O-CB 3.42Å; E316-H320 PolarHBondContact O-N 3.13Å
317L86.2Confident84.3Confident13 Ų1363 Ų637%0.06835%0.346CS..Hα-helixtrans-59.9-46.2171.1176.161.3000110.6F302 C304 F311 Q313 Q314 E319 H320 L321F302-L317 HydrophobicContact CB-CB 4.01Å; F302-L317 HydrophobicContact CB-CD2 3.89Å; C304-L317 HydrophobicContact CB-CD1 3.79Å; F311-L317 HydrophobicContact CB-CB 4.36Å; F311-L317 HydrophobicContact CD2-CB 3.93Å; F311-L317 HydrophobicContact CD2-CD1 3.78Å; F311-L317 HydrophobicContact CD2-CG 4.47Å; F311-L317 HydrophobicContact CE2-CD1 3.98Å; F311-L317 HydrophobicContact CG-CB 4.34Å; Q313-L317 PolarHBondContact O-N 3.1Å; Q313-L317 VanDerWaalsContact O-N 3.17Å; Q314-L317 PolarHBondContact O-N 3.21Å; L317-E319 VanDerWaalsContact C-N 3.32Å; L317-E319 PolarHBondContact O-N 3.47Å; L317-H320 CarbonylContact O-C 3.19Å; L317-H320 WeakPolarHBondContact O-CA 3.31Å; L317-H320 WeakPolarHBondContact O-CB 3.48Å; L317-H320 PolarHBondContact O-N 2.8Å; L317-L321 HydrophobicContact CD1-CD1 4.44Å; L317-L321 HydrophobicContact CD1-CD2 4.21Å; L317-L321 HydrophobicContact CD1-CG 4.05Å; L317-L321 HydrophobicContact CG-CD1 4.21Å; L317-L321 HydrophobicContact CG-CG 4.27Å; L317-L321 VanDerWaalsContact O-CG 3.31Å; L317-L321 WeakPolarHBondContact O-CG 3.35Å; L317-L321 PolarHBondContact O-N 3.48Å
318T86.1Confident84.2Confident60 Ų6065.9 Ų65.937%0.36835%0.352SS..Hα-helixtrans-60.9-40.4178.3-54.80000112Q314 C315 E316 H320Q314-T318 WeakPolarHBondContact O-CB 3.44Å; Q314-T318 PolarHBondContact O-N 3.13Å; Q314-T318 PolarHBondContact O-OG1 3.47Å; C315-T318 PolarHBondContact O-N 3.07Å; E316-T318 VanDerWaalsContact C-N 3.34Å; T318-H320 VanDerWaalsContact C-N 3.35Å
319E85.8Confident84.2Confident72 Ų7266.6 Ų66.634%0.33635%0.346SS..Hα-helixtrans-64.8-39.3172.5-78.2-170.2-179.100111.8C315 E316 L317 R322 L341 R343C315-E319 WeakPolarHBondContact O-CB 3.35Å; C315-E319 WeakPolarHBondContact O-CG 3.38Å; C315-E319 PolarHBondContact O-N 3.26Å; E316-E319 PolarHBondContact O-N 2.98Å; L317-E319 VanDerWaalsContact C-N 3.32Å; L317-E319 PolarHBondContact O-N 3.47Å; E319-R322 WeakPolarHBondContact O-CB 3.47Å; E319-R322 PolarHBondContact O-N 3.12Å; E319-L341 HydrophobicContact CB-CD2 3.86Å; E319-L341 VanDerWaalsContact CD-CD2 3.42Å; E319-L341 HydrophobicContact CG-CD2 3.55Å; E319-L341 WeakPolarHBondContact OE2-CD2 3.47Å; E319-R343 IonicContact OE1-NH1 3.46Å; E319-R343 IonicContact OE2-CZ 2.77Å; E319-R343 IonicContact OE2-NH1 2.74Å; E319-R343 PolarHBondContact OE2-NH1 3.22Å; E319-R343 IonicContact OE2-NH2 3.07Å
320H84Confident84.4Confident17 Ų1761.2 Ų61.28%0.07933%0.327CS..Hα-helixtrans-68.9-39.2178.4167.776.5000113.1C304 C307 F311 E316 L317 T318 R322 L323 H324C304-H320 WeakPolarHBondContact CB-NE2 3.21Å; C304-H320 PolarHBondContact SG-NE2 2.81Å; C304-H320 VanDerWaalsContact SG-NE2 3.35Å; C307-H320 PolarHBondContact SG-CE1 2.86Å; C307-H320 PolarHBondContact SG-NE2 2.78Å; F311-H320 HydrophobicContact CE1-CB 3.96Å; F311-H320 HydrophobicContact CE2-CB 3.71Å; F311-H320 AromaticContact CE2-CD2 3.44Å; F311-H320 VanDerWaalsContact CE2-CD2 3.44Å; F311-H320 WeakPolarHBondContact CE2-CD2 3.12Å; F311-H320 AromaticContact CE2-CG 3.43Å; F311-H320 VanDerWaalsContact CE2-CG 3.43Å; F311-H320 HydrophobicContact CZ-CB 3.39Å; F311-H320 AromaticContact CZ-CD2 3.67Å; F311-H320 AromaticContact CZ-CG 3.17Å; F311-H320 AromaticContact CZ-ND1 3.46Å; F311-H320 WeakPolarHBondContact CZ-ND1 3.37Å; E316-H320 VanDerWaalsContact O-CB 3.27Å; E316-H320 WeakPolarHBondContact O-CB 3.42Å; E316-H320 PolarHBondContact O-N 3.13Å; L317-H320 CarbonylContact O-C 3.19Å; L317-H320 WeakPolarHBondContact O-CA 3.31Å; L317-H320 WeakPolarHBondContact O-CB 3.48Å; L317-H320 PolarHBondContact O-N 2.8Å; T318-H320 VanDerWaalsContact C-N 3.35Å; H320-R322 PolarHBondContact O-N 3.32Å; H320-L323 WeakPolarHBondContact ND1-CD1 2.86Å; H320-L323 WeakPolarHBondContact O-CB 3.44Å; H320-L323 VanDerWaalsContact O-CG 3.23Å; H320-L323 WeakPolarHBondContact O-CG 3.45Å; H320-L323 PolarHBondContact O-N 3.21Å; H320-H324 AromaticContact CE1-NE2 3.92Å; H320-H324 AromaticContact NE2-CD2 3.77Å; H320-H324 AromaticContact NE2-NE2 3.49Å; H320-H324 PolarHBondContact NE2-NE2 2.75Å
321L86Confident84.6Confident66 Ų6665.8 Ų65.835%0.34634%0.344SS..Hα-helixtrans-60.2-20.4176.9-68.9174.8000112.4L317 L323 H324 S325L317-L321 HydrophobicContact CD1-CD1 4.44Å; L317-L321 HydrophobicContact CD1-CD2 4.21Å; L317-L321 HydrophobicContact CD1-CG 4.05Å; L317-L321 HydrophobicContact CG-CD1 4.21Å; L317-L321 HydrophobicContact CG-CG 4.27Å; L317-L321 VanDerWaalsContact O-CG 3.31Å; L317-L321 WeakPolarHBondContact O-CG 3.35Å; L317-L321 PolarHBondContact O-N 3.48Å; L321-L323 PolarHBondContact O-N 2.89Å; L321-H324 WeakPolarHBondContact O-CB 3.39Å; L321-H324 PolarHBondContact O-N 2.65Å; L321-H324 VanDerWaalsContact O-N 3.08Å; L321-S325 PolarHBondContact O-N 2.89Å; L321-S325 PolarHBondContact O-OG 3Å
322R86.2Confident84.5Confident49 Ų4964 Ų6419%0.18534%0.337CS..Hα-helixtrans-68.3-14.7170.7-57.3176.6-170.4171.83.6113.8E319 H320 S325 G326 R340E319-R322 WeakPolarHBondContact O-CB 3.47Å; E319-R322 PolarHBondContact O-N 3.12Å; H320-R322 PolarHBondContact O-N 3.32Å; R322-S325 WeakPolarHBondContact CA-OG 3.39Å; R322-G326 PolarHBondContact O-N 2.85Å; R322-R340 PolarHBondContact NH1-O 3.34Å; R322-R340 WeakPolarHBondContact O-CD 3.36Å
323L80.8Confident84.5Confident89 Ų8968.4 Ų68.447%0.46637%0.366SS..Hα-helixtrans-68.7-40.5168.9-58.8-176.5000110.3H320 L321H320-L323 WeakPolarHBondContact ND1-CD1 2.86Å; H320-L323 WeakPolarHBondContact O-CB 3.44Å; H320-L323 VanDerWaalsContact O-CG 3.23Å; H320-L323 WeakPolarHBondContact O-CG 3.45Å; H320-L323 PolarHBondContact O-N 3.21Å; L321-L323 PolarHBondContact O-N 2.89Å
324H81.3Confident84.2Confident68 Ų6871.6 Ų71.632%0.31538%0.381SS..Hα-helixtrans-78.7-49-179.7-69.1-77.9000112.2E306 H320 L321 G326E306-H324 VanDerWaalsContact CB-CE1 3.47Å; E306-H324 WeakPolarHBondContact CB-CE1 2.93Å; E306-H324 VanDerWaalsContact OE2-CB 3.23Å; E306-H324 WeakPolarHBondContact OE2-CB 3.21Å; E306-H324 IonicContact OE2-CE1 3.27Å; E306-H324 IonicContact OE2-CG 2.76Å; E306-H324 IonicContact OE2-ND1 3.64Å; E306-H324 PolarHBondContact OE2-ND1 3.46Å; H320-H324 AromaticContact CE1-NE2 3.92Å; H320-H324 AromaticContact NE2-CD2 3.77Å; H320-H324 AromaticContact NE2-NE2 3.49Å; H320-H324 PolarHBondContact NE2-NE2 2.75Å; L321-H324 WeakPolarHBondContact O-CB 3.39Å; L321-H324 PolarHBondContact O-N 2.65Å; L321-H324 VanDerWaalsContact O-N 3.08Å; H324-G326 PolarHBondContact O-N 3.45Å
325S83.4Confident84.1Confident68 Ų6868.7 Ų68.748%0.47637%0.371SS..SBendtrans-72.6-12.1-179.669.70000114.1L321 R322 E327L321-S325 PolarHBondContact O-N 2.89Å; L321-S325 PolarHBondContact O-OG 3Å; R322-S325 WeakPolarHBondContact CA-OG 3.39Å; S325-E327 PolarHBondContact O-N 3.31Å; S325-E327 WeakPolarHBondContact OG-CB 3.26Å; S325-E327 WeakPolarHBondContact OG-CG 3.46Å; S325-E327 PolarHBondContact OG-N 3.28Å
326G80.1Confident84Confident46 Ų4672.6 Ų72.647%0.47439%0.388SS..  trans66.80.2-174.100000114.6R322 H324 K328R322-G326 PolarHBondContact O-N 2.85Å; H324-G326 PolarHBondContact O-N 3.45Å; G326-K328 PolarHBondContact O-N 2.94Å
327E81.9Confident83.9Confident118 Ų11876.1 Ų76.155%0.55140%0.398SS*.  trans-61.5126.2-175.6-73-175.8174.100111.5S325 P329 R340S325-E327 PolarHBondContact O-N 3.31Å; S325-E327 WeakPolarHBondContact OG-CB 3.26Å; S325-E327 WeakPolarHBondContact OG-CG 3.46Å; S325-E327 PolarHBondContact OG-N 3.28Å; E327-P329 WeakPolarHBondContact O-CD 3.49Å; E327-R340 WeakPolarHBondContact O-CG 3.22Å
328K82.6Confident83.9Confident118 Ų11877.7 Ų77.751%0.51341%0.41SS..  trans-119.978.3176.6-72.2164.3174.2-179.20110.1G326 F330 C338 F339 R340G326-K328 PolarHBondContact O-N 2.94Å; K328-F330 PolarHBondContact O-N 3.14Å; K328-F330 VanDerWaalsContact O-N 3.17Å; K328-C338 HydrophobicContact CB-CB 3.54Å; K328-C338 HydrophobicContact CD-CB 4.27Å; K328-C338 WeakPolarHBondContact CD-O 3.36Å; K328-C338 WeakPolarHBondContact O-CB 3.34Å; K328-F339 CarbonylContact C-O 3.52Å; K328-F339 VanDerWaalsContact C-O 3.28Å; K328-F339 WeakPolarHBondContact CA-O 3.31Å; K328-R340 HydrophobicContact CG-CG 3.68Å
329P82.5Confident83.8Confident73 Ų7376.9 Ų76.947%0.47440%0.401SS..  trans-68.8-16.4-169.5-21.534.5000115.2E327E327-P329 WeakPolarHBondContact O-CD 3.49Å
330F86.6Confident83.7Confident56 Ų5678.5 Ų78.525%0.24640%0.404CS..EExtended strand (participates in β ladder)trans-104.790.5-172.2-56-76.4000110.4K328 C338 F339 R340 K342 M345K328-F330 PolarHBondContact O-N 3.14Å; K328-F330 VanDerWaalsContact O-N 3.17Å; F330-C338 CarbonylContact O-C 3.47Å; F330-F339 HydrophobicContact CB-CB 4.28Å; F330-F339 WeakPolarHBondContact CB-O 3.43Å; F330-F339 WeakPolarHBondContact CD2-O 3.39Å; F330-F339 PolarHBondContact N-O 3.44Å; F330-F339 WeakPolarHBondContact O-CD2 3.46Å; F330-F339 PolarHBondContact O-N 3Å; F330-R340 WeakPolarHBondContact CE2-O 3.4Å; F330-K342 HydrophobicContact CD1-CB 3.93Å; F330-K342 HydrophobicContact CD1-CG 4.22Å; F330-K342 HydrophobicContact CD2-CB 4.42Å; F330-K342 HydrophobicContact CE1-CB 3.69Å; F330-K342 HydrophobicContact CE1-CD 4.33Å; F330-K342 HydrophobicContact CE1-CG 4.14Å; F330-K342 HydrophobicContact CE2-CB 4.18Å; F330-K342 HydrophobicContact CG-CB 4.29Å; F330-K342 HydrophobicContact CZ-CB 3.81Å; F330-M345 HydrophobicContact CB-CB 4Å; F330-M345 HydrophobicContact CB-CG 4.38Å; F330-M345 HydrophobicContact CB-SD 3.84Å
331Q86.4Confident83.8Confident119 Ų11979.4 Ų79.456%0.55641%0.409SS*.EExtended strand (participates in β ladder)trans-76.8140.1175-175.3170.7-3.900111.1M345Q331-M345 VanDerWaalsContact O-SD 3.38Å
332C85.2Confident83.7Confident3 Ų382 Ų822%0.0242%0.418CS..  trans-70.7131.7169.9-174.50000109.8Q334 C335 R337 F339 H348 H352C332-Q334 PolarHBondContact O-N 2.77Å; C332-Q334 PolarHBondContact SG-N 3.18Å; C332-C335 WeakPolarHBondContact CB-O 3.43Å; C332-R337 WeakPolarHBondContact CB-O 3.44Å; C332-R337 PolarHBondContact N-O 2.84Å; C332-F339 HydrophobicContact CB-CE2 4.37Å; C332-H348 VanDerWaalsContact SG-CD2 3.55Å; C332-H348 PolarHBondContact SG-NE2 3.16Å; C332-H352 VanDerWaalsContact SG-CD2 3.52Å; C332-H352 PolarHBondContact SG-NE2 2.75Å
333P84.9Confident83.7Confident109 Ų10987.1 Ų87.171%0.70844%0.437SS*.THydrogen-bonded Turntrans-67.7-17175.227-35.7000113.9L349P333-L349 HydrophobicContact CG-CD2 4Å
334Q80.1Confident83.8Confident123 Ų12383.9 Ų83.958%0.57543%0.425SS*.THydrogen-bonded Turntrans-113.5-1.6-172.7-69.2168-33.300113.6C332 H352C332-Q334 PolarHBondContact O-N 2.77Å; C332-Q334 PolarHBondContact SG-N 3.18Å; Q334-H352 HydrophobicContact CB-CB 4.45Å; Q334-H352 PolarHBondContact O-CE1 2.77Å; Q334-H352 VanDerWaalsContact O-CE1 3.3Å; Q334-H352 PolarHBondContact OE1-CD2 3.11Å
335C84.2Confident84Confident37 Ų3782 Ų8225%0.2542%0.416CS..SBendtrans-161.1168.917067.60000111.8C332 R337 H348 H352C332-C335 WeakPolarHBondContact CB-O 3.43Å; C335-R337 PolarHBondContact O-N 3.02Å; C335-H348 PolarHBondContact SG-NE2 3.03Å; C335-H352 PolarHBondContact SG-NE2 3.08Å
336D83.4Confident84.1Confident150 Ų15085 Ų8580%0.80242%0.421SS*.SBendtrans-73.713.6-177.1-53.6-47.7000114.8C338D336-C338 PolarHBondContact O-N 2.98Å
337R83.5Confident84.1Confident144 Ų14484.5 Ų84.554%0.54341%0.409SS..  trans-81.1119.1179.5-70.2-175173.4176.92.5111.3C332 C335 F339C332-R337 WeakPolarHBondContact CB-O 3.44Å; C332-R337 PolarHBondContact N-O 2.84Å; C335-R337 PolarHBondContact O-N 3.02Å; R337-F339 HydrophobicContact CB-CE2 3.75Å; R337-F339 HydrophobicContact CB-CZ 3.89Å; R337-F339 WeakPolarHBondContact O-CE2 3.39Å
338C86.4Confident84.1Confident47 Ų4779.4 Ų79.432%0.31839%0.385SS..EExtended strand (participates in β ladder)trans-101.4140.2171.9-57.90000112K328 F330 D336K328-C338 HydrophobicContact CB-CB 3.54Å; K328-C338 HydrophobicContact CD-CB 4.27Å; K328-C338 WeakPolarHBondContact CD-O 3.36Å; K328-C338 WeakPolarHBondContact O-CB 3.34Å; F330-C338 CarbonylContact O-C 3.47Å; D336-C338 PolarHBondContact O-N 2.98Å
339F83.9Confident84.1Confident43 Ų4376.1 Ų76.119%0.18937%0.373CS..EExtended strand (participates in β ladder)trans-118.6143-177.4-60.1-91.7000110.8K328 F330 C332 R337 L341 M345 H348K328-F339 CarbonylContact C-O 3.52Å; K328-F339 VanDerWaalsContact C-O 3.28Å; K328-F339 WeakPolarHBondContact CA-O 3.31Å; F330-F339 HydrophobicContact CB-CB 4.28Å; F330-F339 WeakPolarHBondContact CB-O 3.43Å; F330-F339 WeakPolarHBondContact CD2-O 3.39Å; F330-F339 PolarHBondContact N-O 3.44Å; F330-F339 WeakPolarHBondContact O-CD2 3.46Å; F330-F339 PolarHBondContact O-N 3Å; C332-F339 HydrophobicContact CB-CE2 4.37Å; R337-F339 HydrophobicContact CB-CE2 3.75Å; R337-F339 HydrophobicContact CB-CZ 3.89Å; R337-F339 WeakPolarHBondContact O-CE2 3.39Å; F339-L341 VanDerWaalsContact C-N 3.29Å; F339-L341 PolarHBondContact O-N 3.12Å; F339-M345 HydrophobicContact CB-CB 4.03Å; F339-M345 HydrophobicContact CD2-CB 3.69Å; F339-M345 HydrophobicContact CD2-CG 4Å; F339-M345 HydrophobicContact CE2-CB 4.49Å; F339-M345 HydrophobicContact CG-CB 3.95Å; F339-H348 HydrophobicContact CE1-CB 3.7Å; F339-H348 HydrophobicContact CE2-CB 3.8Å; F339-H348 AromaticContact CE2-CD2 3.28Å; F339-H348 WeakPolarHBondContact CE2-CD2 3.3Å; F339-H348 AromaticContact CE2-CG 3.61Å; F339-H348 HydrophobicContact CZ-CB 3.23Å; F339-H348 AromaticContact CZ-CD2 3.34Å; F339-H348 WeakPolarHBondContact CZ-CD2 3.36Å; F339-H348 AromaticContact CZ-CG 3.15Å; F339-H348 AromaticContact CZ-ND1 3.85Å
340R84.6Confident84Confident106 Ų10673.9 Ų73.940%0.436%0.357SS..SBendtrans-68-29.3175.8-64.9-171.8-80.7-150.10112.9R322 E327 K328 F330R322-R340 PolarHBondContact NH1-O 3.34Å; R322-R340 WeakPolarHBondContact O-CD 3.36Å; E327-R340 WeakPolarHBondContact O-CG 3.22Å; K328-R340 HydrophobicContact CG-CG 3.68Å; F330-R340 WeakPolarHBondContact CE2-O 3.4Å
341L85.2Confident83.3Confident36 Ų3676.9 Ų76.919%0.18837%0.373CS..SBendtrans-132.3138.2-172.3-56.8174000110.9E319 F339 R343 G344 M345E319-L341 HydrophobicContact CB-CD2 3.86Å; E319-L341 VanDerWaalsContact CD-CD2 3.42Å; E319-L341 HydrophobicContact CG-CD2 3.55Å; E319-L341 WeakPolarHBondContact OE2-CD2 3.47Å; F339-L341 VanDerWaalsContact C-N 3.29Å; F339-L341 PolarHBondContact O-N 3.12Å; L341-R343 HydrophobicContact CB-CG 4.1Å; L341-R343 PolarHBondContact O-N 2.65Å; L341-G344 WeakPolarHBondContact O-CA 3.44Å; L341-G344 PolarHBondContact O-N 3.21Å; L341-M345 PolarHBondContact O-N 3.37Å
342K84.9Confident82.9Confident121 Ų12174.8 Ų74.853%0.52636%0.362SS..Hα-helixtrans-56.5-37.8-179.6-169172.8-177.2173.20112.2F330 G344 M345 K346F330-K342 HydrophobicContact CD1-CB 3.93Å; F330-K342 HydrophobicContact CD1-CG 4.22Å; F330-K342 HydrophobicContact CD2-CB 4.42Å; F330-K342 HydrophobicContact CE1-CB 3.69Å; F330-K342 HydrophobicContact CE1-CD 4.33Å; F330-K342 HydrophobicContact CE1-CG 4.14Å; F330-K342 HydrophobicContact CE2-CB 4.18Å; F330-K342 HydrophobicContact CG-CB 4.29Å; F330-K342 HydrophobicContact CZ-CB 3.81Å; K342-G344 VanDerWaalsContact C-N 3.29Å; K342-G344 PolarHBondContact O-N 3.17Å; K342-M345 HydrophobicContact CG-CE 4.36Å; K342-M345 PolarHBondContact O-N 2.96Å; K342-K346 WeakPolarHBondContact O-CG 3.46Å; K342-K346 PolarHBondContact O-N 2.99Å
343R85.1Confident82.5Confident156 Ų15677.7 Ų77.759%0.58938%0.383SS*.Hα-helixtrans-61.1-35.7175.766.5-175.9-177.7-101.27.6112.8E319 L341 V347E319-R343 IonicContact OE1-NH1 3.46Å; E319-R343 IonicContact OE2-CZ 2.77Å; E319-R343 IonicContact OE2-NH1 2.74Å; E319-R343 PolarHBondContact OE2-NH1 3.22Å; E319-R343 IonicContact OE2-NH2 3.07Å; L341-R343 HydrophobicContact CB-CG 4.1Å; L341-R343 PolarHBondContact O-N 2.65Å; R343-V347 WeakPolarHBondContact O-CG2 3.49Å; R343-V347 PolarHBondContact O-N 2.81Å; R343-V347 VanDerWaalsContact O-N 3.12Å
344G84.8Confident81.8Confident20 Ų2075.1 Ų75.121%0.20638%0.376CS..Hα-helixtrans-67.2-46176.500000111.8L341 K342 V347 H348L341-G344 WeakPolarHBondContact O-CA 3.44Å; L341-G344 PolarHBondContact O-N 3.21Å; K342-G344 VanDerWaalsContact C-N 3.29Å; K342-G344 PolarHBondContact O-N 3.17Å; G344-V347 PolarHBondContact O-N 3.19Å; G344-H348 PolarHBondContact O-N 2.93Å
345M85.5Confident81.5Confident28 Ų2876.5 Ų76.514%0.13838%0.38CS..Hα-helixtrans-61-46.3174.2-176.4-161.273.400111.5F330 Q331 F339 L341 K342 V347 H348 L349F330-M345 HydrophobicContact CB-CB 4Å; F330-M345 HydrophobicContact CB-CG 4.38Å; F330-M345 HydrophobicContact CB-SD 3.84Å; Q331-M345 VanDerWaalsContact O-SD 3.38Å; F339-M345 HydrophobicContact CB-CB 4.03Å; F339-M345 HydrophobicContact CD2-CB 3.69Å; F339-M345 HydrophobicContact CD2-CG 4Å; F339-M345 HydrophobicContact CE2-CB 4.49Å; F339-M345 HydrophobicContact CG-CB 3.95Å; L341-M345 PolarHBondContact O-N 3.37Å; K342-M345 HydrophobicContact CG-CE 4.36Å; K342-M345 PolarHBondContact O-N 2.96Å; M345-V347 VanDerWaalsContact C-N 3.33Å; M345-V347 PolarHBondContact O-N 3.19Å; M345-H348 CarbonylContact O-C 3.53Å; M345-H348 WeakPolarHBondContact O-CA 3.49Å; M345-H348 WeakPolarHBondContact O-CB 3.18Å; M345-H348 PolarHBondContact O-N 2.53Å; M345-L349 HydrophobicContact CE-CD1 4.36Å; M345-L349 WeakPolarHBondContact O-CG 2.99Å; M345-L349 PolarHBondContact O-N 3.15Å
346K83.9Confident81.2Confident131 Ų13180.8 Ų80.857%0.5739%0.391SS*.Hα-helixtrans-57.2-43.4177.1-79.1-171.6176.7-1700112.8K342 H348 L349K342-K346 WeakPolarHBondContact O-CG 3.46Å; K342-K346 PolarHBondContact O-N 2.99Å; K346-H348 VanDerWaalsContact C-N 3.33Å; K346-L349 PolarHBondContact O-N 3.42Å
347V81.3Confident81Confident36 Ų3677 Ų7722%0.21838%0.375CS..Hα-helixtrans-68.2-36.1175175.30000111.1R343 G344 M345 L349 T350 R369R343-V347 WeakPolarHBondContact O-CG2 3.49Å; R343-V347 PolarHBondContact O-N 2.81Å; R343-V347 VanDerWaalsContact O-N 3.12Å; G344-V347 PolarHBondContact O-N 3.19Å; M345-V347 VanDerWaalsContact C-N 3.33Å; M345-V347 PolarHBondContact O-N 3.19Å; V347-L349 VanDerWaalsContact C-N 3.33Å; V347-T350 WeakPolarHBondContact O-CB 3.38Å; V347-T350 WeakPolarHBondContact O-CG2 3.3Å; V347-T350 PolarHBondContact O-N 2.8Å; V347-T350 PolarHBondContact O-OG1 3.27Å; V347-R369 HydrophobicContact CG1-CG 3.99Å; V347-R369 HydrophobicContact CG2-CG 4.42Å
348H81.7Confident81.1Confident11 Ų1173.4 Ų73.45%0.05136%0.363CS..Hα-helixtrans-66.3-35.7177164.865.8000112.7C332 C335 F339 G344 M345 K346 T350 Q351 H352C332-H348 VanDerWaalsContact SG-CD2 3.55Å; C332-H348 PolarHBondContact SG-NE2 3.16Å; C335-H348 PolarHBondContact SG-NE2 3.03Å; F339-H348 HydrophobicContact CE1-CB 3.7Å; F339-H348 HydrophobicContact CE2-CB 3.8Å; F339-H348 AromaticContact CE2-CD2 3.28Å; F339-H348 WeakPolarHBondContact CE2-CD2 3.3Å; F339-H348 AromaticContact CE2-CG 3.61Å; F339-H348 HydrophobicContact CZ-CB 3.23Å; F339-H348 AromaticContact CZ-CD2 3.34Å; F339-H348 WeakPolarHBondContact CZ-CD2 3.36Å; F339-H348 AromaticContact CZ-CG 3.15Å; F339-H348 AromaticContact CZ-ND1 3.85Å; G344-H348 PolarHBondContact O-N 2.93Å; M345-H348 CarbonylContact O-C 3.53Å; M345-H348 WeakPolarHBondContact O-CA 3.49Å; M345-H348 WeakPolarHBondContact O-CB 3.18Å; M345-H348 PolarHBondContact O-N 2.53Å; K346-H348 VanDerWaalsContact C-N 3.33Å; H348-T350 PolarHBondContact O-N 3.03Å; H348-Q351 PolarHBondContact ND1-OE1 3.45Å; H348-Q351 WeakPolarHBondContact O-CB 3.21Å; H348-Q351 WeakPolarHBondContact O-CG 3.38Å; H348-Q351 PolarHBondContact O-N 3.12Å; H348-H352 AromaticContact CE1-CD2 3.99Å; H348-H352 AromaticContact CE1-NE2 3.62Å; H348-H352 AromaticContact NE2-CD2 3.68Å; H348-H352 AromaticContact NE2-NE2 3.28Å; H348-H352 PolarHBondContact NE2-NE2 3.41Å
349L82.5Confident81Confident50 Ų5076.9 Ų76.926%0.26237%0.374SS..Hα-helixtrans-57.8-21.9174.6-74.2174.1000113.3P333 M345 K346 V347 Q351 H352 S353P333-L349 HydrophobicContact CG-CD2 4Å; M345-L349 HydrophobicContact CE-CD1 4.36Å; M345-L349 WeakPolarHBondContact O-CG 2.99Å; M345-L349 PolarHBondContact O-N 3.15Å; K346-L349 PolarHBondContact O-N 3.42Å; V347-L349 VanDerWaalsContact C-N 3.33Å; L349-Q351 PolarHBondContact O-N 3.06Å; L349-H352 PolarHBondContact O-N 3.05Å; L349-S353 PolarHBondContact O-N 3.33Å; L349-S353 VanDerWaalsContact O-N 3.11Å; L349-S353 PolarHBondContact O-OG 3.24Å; L349-S353 VanDerWaalsContact O-OG 3.13Å
350T80.6Confident81.1Confident25 Ų2574.9 Ų74.915%0.15337%0.366CS..Hα-helixtrans-67.9-17.8172.482.10000112.9V347 H348 S353 G354 K355 S368V347-T350 WeakPolarHBondContact O-CB 3.38Å; V347-T350 WeakPolarHBondContact O-CG2 3.3Å; V347-T350 PolarHBondContact O-N 2.8Å; V347-T350 PolarHBondContact O-OG1 3.27Å; H348-T350 PolarHBondContact O-N 3.03Å; T350-S353 WeakPolarHBondContact CA-OG 3.47Å; T350-G354 PolarHBondContact O-N 2.88Å; T350-K355 WeakPolarHBondContact CB-O 3.4Å; T350-S368 WeakPolarHBondContact OG1-CB 3.37Å
351Q71.5Confident81.1Confident120 Ų12074.9 Ų74.956%0.56138%0.379SS*.Hα-helixtrans-76.6-37.4175.3-61.3-177-34.800111.3H348 L349H348-Q351 PolarHBondContact ND1-OE1 3.45Å; H348-Q351 WeakPolarHBondContact O-CB 3.21Å; H348-Q351 WeakPolarHBondContact O-CG 3.38Å; H348-Q351 PolarHBondContact O-N 3.12Å; L349-Q351 PolarHBondContact O-N 3.06Å
352H77.3Confident81Confident74 Ų7479.1 Ų79.134%0.34340%0.398SS..Hα-helixtrans-76.6-41.3177-71.2-73.7000112.6C332 Q334 C335 H348 L349 G354C332-H352 VanDerWaalsContact SG-CD2 3.52Å; C332-H352 PolarHBondContact SG-NE2 2.75Å; Q334-H352 HydrophobicContact CB-CB 4.45Å; Q334-H352 PolarHBondContact O-CE1 2.77Å; Q334-H352 VanDerWaalsContact O-CE1 3.3Å; Q334-H352 PolarHBondContact OE1-CD2 3.11Å; C335-H352 PolarHBondContact SG-NE2 3.08Å; H348-H352 AromaticContact CE1-CD2 3.99Å; H348-H352 AromaticContact CE1-NE2 3.62Å; H348-H352 AromaticContact NE2-CD2 3.68Å; H348-H352 AromaticContact NE2-NE2 3.28Å; H348-H352 PolarHBondContact NE2-NE2 3.41Å; L349-H352 PolarHBondContact O-N 3.05Å; H352-G354 PolarHBondContact O-N 2.79Å
353S78.1Confident81Confident64 Ų6476 Ų7645%0.44839%0.391SS..SBendtrans-72.1-6.9177.259.70000113.1L349 T350 K355L349-S353 PolarHBondContact O-N 3.33Å; L349-S353 VanDerWaalsContact O-N 3.11Å; L349-S353 PolarHBondContact O-OG 3.24Å; L349-S353 VanDerWaalsContact O-OG 3.13Å; T350-S353 WeakPolarHBondContact CA-OG 3.47Å; S353-K355 WeakPolarHBondContact O-CG 3.15Å; S353-K355 PolarHBondContact O-N 3.5Å
354G70.4Confident80.8Confident55 Ų5571.1 Ų71.157%0.56739%0.39SS*.  trans64.3-11.2-17200000114.4T350 H352 R356T350-G354 PolarHBondContact O-N 2.88Å; H352-G354 PolarHBondContact O-N 2.79Å; G354-R356 PolarHBondContact O-N 2.98Å
355K72.4Confident80.7Confident152 Ų15277.9 Ų77.966%0.66141%0.409SS*.  trans-69.398-176.2-63.4-173.7-178.1-173.30109.3T350 S353 P357T350-K355 WeakPolarHBondContact CB-O 3.4Å; S353-K355 WeakPolarHBondContact O-CG 3.15Å; S353-K355 PolarHBondContact O-N 3.5Å; K355-P357 VanDerWaalsContact O-CD 3.28Å; K355-P357 WeakPolarHBondContact O-CD 3.39Å
356R78.7Confident80.4Confident128 Ų12878.2 Ų78.248%0.48341%0.414SS..  trans-100.790.6170.3-68.9172.477.4141.2-4.4106.7G354 F358 H359 S366 F367G354-R356 PolarHBondContact O-N 2.98Å; R356-F358 PolarHBondContact O-N 3.18Å; R356-F358 VanDerWaalsContact O-N 3.1Å; R356-H359 PolarHBondContact O-NE2 3.28Å; R356-S366 PolarHBondContact NE-O 2.96Å; R356-S366 PolarHBondContact NH2-O 3.29Å; R356-S366 WeakPolarHBondContact O-CB 3.39Å; R356-F367 CarbonylContact C-O 3.58Å
357P78.4Confident80.4Confident70 Ų7073.6 Ų73.646%0.45539%0.394SS..  trans-72.1-11.6-162.5-16.832.6000114.4K355 H359K355-P357 VanDerWaalsContact O-CD 3.28Å; K355-P357 WeakPolarHBondContact O-CD 3.39Å; P357-H359 PolarHBondContact O-CE1 2.8Å; P357-H359 PolarHBondContact O-ND1 2.71Å
358F85.1Confident80.5Confident68 Ų6873.8 Ų73.830%0.29840%0.397SS..EExtended strand (participates in β ladder)trans-107.997-172.9-57.3-74.7000109.7R356 S366 F367 K370 L373R356-F358 PolarHBondContact O-N 3.18Å; R356-F358 VanDerWaalsContact O-N 3.1Å; F358-S366 CarbonylContact O-C 3.38Å; F358-S366 WeakPolarHBondContact O-CA 3.5Å; F358-F367 HydrophobicContact CB-CB 4.33Å; F358-F367 WeakPolarHBondContact CD2-O 3.45Å; F358-F367 PolarHBondContact N-O 3.06Å; F358-F367 PolarHBondContact O-N 2.99Å; F358-K370 HydrophobicContact CD1-CB 3.84Å; F358-K370 HydrophobicContact CD1-CG 4.19Å; F358-K370 VanDerWaalsContact CD2-N 3.33Å; F358-K370 HydrophobicContact CE1-CB 3.65Å; F358-K370 HydrophobicContact CE1-CD 4.43Å; F358-K370 HydrophobicContact CE1-CG 4.18Å; F358-K370 HydrophobicContact CE2-CB 4.44Å; F358-K370 HydrophobicContact CG-CB 4.32Å; F358-K370 HydrophobicContact CZ-CB 3.96Å; F358-L373 HydrophobicContact CB-CB 3.99Å; F358-L373 HydrophobicContact CB-CD2 3.81Å
359H85.2Confident80.6Confident120 Ų12079.9 Ų79.956%0.55642%0.419SS*.EExtended strand (participates in β ladder)trans-88.9138.3-176.6-33.889.5000110.8R356 P357 S366 L373R356-H359 PolarHBondContact O-NE2 3.28Å; P357-H359 PolarHBondContact O-CE1 2.8Å; P357-H359 PolarHBondContact O-ND1 2.71Å; H359-S366 PolarHBondContact CD2-OG 2.96Å; H359-L373 WeakPolarHBondContact O-CD2 3.34Å
360C86.5Confident80.8Confident1 Ų184.8 Ų84.81%0.00744%0.438CS..  trans-81.3120.1166.6-171.50000109E362 G364 R365 F367 L373 H376 H380C360-E362 PolarHBondContact O-N 3.24Å; C360-G364 VanDerWaalsContact O-CA 3.28Å; C360-G364 WeakPolarHBondContact O-CA 3.32Å; C360-G364 PolarHBondContact O-N 3.12Å; C360-R365 WeakPolarHBondContact CB-O 3.48Å; C360-R365 PolarHBondContact N-O 2.87Å; C360-F367 HydrophobicContact CB-CE2 4.43Å; C360-L373 HydrophobicContact CB-CD1 3.73Å; C360-H376 PolarHBondContact SG-NE2 2.83Å; C360-H380 VanDerWaalsContact SG-CD2 3.58Å; C360-H380 PolarHBondContact SG-NE2 3.49Å
361P84.2Confident81.1Confident106 Ų10687 Ų8769%0.68846%0.459SS*.THydrogen-bonded Turntrans-64.2-29.9-178.424.5-32.5000112.6
362E82.9Confident81.9Confident125 Ų12582.9 Ų82.958%0.58445%0.446SS*.THydrogen-bonded Turntrans-84.4-28.7-173.3-65.8-178.2-131.600115.1C360 H380C360-E362 PolarHBondContact O-N 3.24Å; E362-H380 VanDerWaalsContact CB-CE1 3.48Å; E362-H380 WeakPolarHBondContact CB-CE1 3.31Å; E362-H380 WeakPolarHBondContact CB-ND1 3.35Å; E362-H380 VanDerWaalsContact CD-CB 3.5Å; E362-H380 WeakPolarHBondContact OE1-CB 3.06Å; E362-H380 IonicContact OE1-CG 3.13Å; E362-H380 WeakPolarHBondContact OE2-CB 3.49Å; E362-H380 IonicContact OE2-CE1 4Å; E362-H380 IonicContact OE2-CG 2.76Å; E362-H380 IonicContact OE2-ND1 3.78Å; E362-H380 PolarHBondContact OE2-ND1 3.36Å
363C85.4Confident82.3Confident56 Ų5680.2 Ų80.238%0.37843%0.434SS..THydrogen-bonded Turntrans-128.34.1179.466.10000114.8R365 H376 H380C363-R365 PolarHBondContact O-N 3Å; C363-H376 PolarHBondContact SG-NE2 2.87Å; C363-H380 PolarHBondContact SG-NE2 3.27Å
364G81.2Confident82.7Confident54 Ų5484 Ų8456%0.55744%0.442SS*.  trans67.43.2-178.800000115C360 S366C360-G364 VanDerWaalsContact O-CA 3.28Å; C360-G364 WeakPolarHBondContact O-CA 3.32Å; C360-G364 PolarHBondContact O-N 3.12Å; G364-S366 PolarHBondContact O-N 3.42Å
365R82.8Confident83.5Confident162 Ų16283.3 Ų83.361%0.61143%0.428SS*.  trans-69.9124.9179.1-73.3-178.5177.9-179.83.5110.7C360 C363 F367C360-R365 WeakPolarHBondContact CB-O 3.48Å; C360-R365 PolarHBondContact N-O 2.87Å; C363-R365 PolarHBondContact O-N 3Å; R365-F367 HydrophobicContact CB-CE2 3.91Å; R365-F367 HydrophobicContact CB-CZ 4.12Å; R365-F367 WeakPolarHBondContact O-CD2 3.39Å; R365-F367 WeakPolarHBondContact O-CE2 3.49Å
366S79.3Confident84.1Confident34 Ų3476.7 Ų76.724%0.23840%0.399CS..EExtended strand (participates in β ladder)trans-92.4153.5178.3-47.80000112.1R356 F358 H359 G364R356-S366 PolarHBondContact NE-O 2.96Å; R356-S366 PolarHBondContact NH2-O 3.29Å; R356-S366 WeakPolarHBondContact O-CB 3.39Å; F358-S366 CarbonylContact O-C 3.38Å; F358-S366 WeakPolarHBondContact O-CA 3.5Å; H359-S366 PolarHBondContact CD2-OG 2.96Å; G364-S366 PolarHBondContact O-N 3.42Å
367F83.8Confident84.4Confident34 Ų3474 Ų7415%0.14939%0.392CS..EExtended strand (participates in β ladder)trans-133.4151.8179.1-62-92.8000111.1R356 F358 C360 R365 R369 A372 L373 H376R356-F367 CarbonylContact C-O 3.58Å; F358-F367 HydrophobicContact CB-CB 4.33Å; F358-F367 WeakPolarHBondContact CD2-O 3.45Å; F358-F367 PolarHBondContact N-O 3.06Å; F358-F367 PolarHBondContact O-N 2.99Å; C360-F367 HydrophobicContact CB-CE2 4.43Å; R365-F367 HydrophobicContact CB-CE2 3.91Å; R365-F367 HydrophobicContact CB-CZ 4.12Å; R365-F367 WeakPolarHBondContact O-CD2 3.39Å; R365-F367 WeakPolarHBondContact O-CE2 3.49Å; F367-R369 VanDerWaalsContact C-N 3.35Å; F367-A372 HydrophobicContact CB-CB 4.28Å; F367-A372 HydrophobicContact CD1-CB 3.99Å; F367-A372 HydrophobicContact CG-CB 4.42Å; F367-L373 HydrophobicContact CB-CB 4.22Å; F367-L373 HydrophobicContact CD2-CB 3.89Å; F367-L373 HydrophobicContact CD2-CD1 3.75Å; F367-L373 HydrophobicContact CD2-CG 4.43Å; F367-L373 HydrophobicContact CE2-CD1 3.97Å; F367-L373 HydrophobicContact CG-CB 4.19Å; F367-H376 HydrophobicContact CE1-CB 3.82Å; F367-H376 HydrophobicContact CE2-CB 3.87Å; F367-H376 AromaticContact CE2-CD2 3.12Å; F367-H376 WeakPolarHBondContact CE2-CD2 3.38Å; F367-H376 AromaticContact CE2-CG 3.6Å; F367-H376 AromaticContact CE2-NE2 3.85Å; F367-H376 HydrophobicContact CZ-CB 3.37Å; F367-H376 AromaticContact CZ-CD2 3.19Å; F367-H376 WeakPolarHBondContact CZ-CD2 3.34Å; F367-H376 AromaticContact CZ-CG 3.16Å; F367-H376 AromaticContact CZ-ND1 3.9Å; F367-H376 AromaticContact CZ-NE2 3.83Å
368S82.9Confident84.8Confident40 Ų4074 Ų7428%0.2838%0.383SS..SBendtrans-81.4-12.9177.657.60000113.9T350T350-S368 WeakPolarHBondContact OG1-CB 3.37Å
369R84Confident84.6Confident139 Ų13974.3 Ų74.353%0.52539%0.391SS..SBendtrans-137.8138-179.8-62.5-178-178.6156.110.4110.5V347 F367 A371 A372 L373V347-R369 HydrophobicContact CG1-CG 3.99Å; V347-R369 HydrophobicContact CG2-CG 4.42Å; F367-R369 VanDerWaalsContact C-N 3.35Å; R369-A371 VanDerWaalsContact C-N 3.29Å; R369-A371 PolarHBondContact O-N 3.26Å; R369-A372 HydrophobicContact CB-CB 4.34Å; R369-A372 WeakPolarHBondContact O-CB 3.31Å; R369-A372 PolarHBondContact O-N 3.36Å; R369-L373 PolarHBondContact O-N 3.45Å
370K86.2Confident84.5Confident153 Ų15371.5 Ų71.567%0.66538%0.377SS*.Hα-helixtrans-54.8-41.7174.8-168.6173.4-178.1174.90113.1F358 A372 L373 K374F358-K370 HydrophobicContact CD1-CB 3.84Å; F358-K370 HydrophobicContact CD1-CG 4.19Å; F358-K370 VanDerWaalsContact CD2-N 3.33Å; F358-K370 HydrophobicContact CE1-CB 3.65Å; F358-K370 HydrophobicContact CE1-CD 4.43Å; F358-K370 HydrophobicContact CE1-CG 4.18Å; F358-K370 HydrophobicContact CE2-CB 4.44Å; F358-K370 HydrophobicContact CG-CB 4.32Å; F358-K370 HydrophobicContact CZ-CB 3.96Å; K370-A372 VanDerWaalsContact C-N 3.27Å; K370-A372 PolarHBondContact O-N 3.47Å; K370-L373 PolarHBondContact O-N 2.88Å; K370-K374 PolarHBondContact O-N 3.14Å
371A87.4Confident84.3Confident72 Ų7273.4 Ų73.460%0.59539%0.391SS*.Hα-helixtrans-61.4-35.217800000112.9R369 K374 T375R369-A371 VanDerWaalsContact C-N 3.29Å; R369-A371 PolarHBondContact O-N 3.26Å; A371-K374 PolarHBondContact O-N 3.05Å; A371-T375 WeakPolarHBondContact O-CG2 3.17Å; A371-T375 PolarHBondContact O-N 3.08Å; A371-T375 PolarHBondContact O-OG1 3.39Å
372A87Confident83.7Confident34 Ų3477 Ų7728%0.28140%0.398SS..Hα-helixtrans-71.3-39.3177.900000111.6F367 R369 K370 T375 H376F367-A372 HydrophobicContact CB-CB 4.28Å; F367-A372 HydrophobicContact CD1-CB 3.99Å; F367-A372 HydrophobicContact CG-CB 4.42Å; R369-A372 HydrophobicContact CB-CB 4.34Å; R369-A372 WeakPolarHBondContact O-CB 3.31Å; R369-A372 PolarHBondContact O-N 3.36Å; K370-A372 VanDerWaalsContact C-N 3.27Å; K370-A372 PolarHBondContact O-N 3.47Å; A372-T375 WeakPolarHBondContact CA-OG1 3.5Å; A372-T375 PolarHBondContact O-N 3.21Å; A372-T375 PolarHBondContact O-OG1 3.34Å; A372-H376 WeakPolarHBondContact O-CB 3.34Å; A372-H376 PolarHBondContact O-N 3.15Å
373L86.8Confident83.6Confident18 Ų1877.3 Ų77.39%0.09440%0.4CS..Hα-helixtrans-59.5-49.6170172.262.8000110.6F358 H359 C360 F367 R369 K370 T375 H376 Q377F358-L373 HydrophobicContact CB-CB 3.99Å; F358-L373 HydrophobicContact CB-CD2 3.81Å; H359-L373 WeakPolarHBondContact O-CD2 3.34Å; C360-L373 HydrophobicContact CB-CD1 3.73Å; F367-L373 HydrophobicContact CB-CB 4.22Å; F367-L373 HydrophobicContact CD2-CB 3.89Å; F367-L373 HydrophobicContact CD2-CD1 3.75Å; F367-L373 HydrophobicContact CD2-CG 4.43Å; F367-L373 HydrophobicContact CE2-CD1 3.97Å; F367-L373 HydrophobicContact CG-CB 4.19Å; R369-L373 PolarHBondContact O-N 3.45Å; K370-L373 PolarHBondContact O-N 2.88Å; L373-T375 VanDerWaalsContact C-N 3.31Å; L373-T375 PolarHBondContact O-N 2.91Å; L373-H376 CarbonylContact O-C 3.32Å; L373-H376 WeakPolarHBondContact O-CA 3.45Å; L373-H376 WeakPolarHBondContact O-CB 3.14Å; L373-H376 PolarHBondContact O-N 2.97Å; L373-Q377 HydrophobicContact CD1-CG 4.06Å; L373-Q377 HydrophobicContact CG-CG 4.36Å; L373-Q377 WeakPolarHBondContact O-CG 3.27Å; L373-Q377 PolarHBondContact O-N 2.95Å
374K86.7Confident83.6Confident142 Ų14279.3 Ų79.362%0.61740%0.402SS*.Hα-helixtrans-57.4-42.7179-170.1174.8-1761760112.3K370 A371 H376 Q377K370-K374 PolarHBondContact O-N 3.14Å; A371-K374 PolarHBondContact O-N 3.05Å; K374-H376 VanDerWaalsContact C-N 3.3Å; K374-H376 PolarHBondContact O-N 2.94Å; K374-Q377 PolarHBondContact O-N 3.47Å
375T85.8Confident83.9Confident42 Ų4280.2 Ų80.226%0.25840%0.398SS..Hα-helixtrans-69.9-26.5174.451.60000113.5A371 A372 L373 R378A371-T375 WeakPolarHBondContact O-CG2 3.17Å; A371-T375 PolarHBondContact O-N 3.08Å; A371-T375 PolarHBondContact O-OG1 3.39Å; A372-T375 WeakPolarHBondContact CA-OG1 3.5Å; A372-T375 PolarHBondContact O-N 3.21Å; A372-T375 PolarHBondContact O-OG1 3.34Å; L373-T375 VanDerWaalsContact C-N 3.31Å; L373-T375 PolarHBondContact O-N 2.91Å; T375-R378 WeakPolarHBondContact O-CB 3.46Å
376H85.4Confident84.2Confident12 Ų1275.6 Ų75.66%0.05638%0.382CS..Hα-helixtrans-77.9-35.2174.5165.158.9000112.3C360 C363 F367 A372 L373 K374 R378 T379 H380C360-H376 PolarHBondContact SG-NE2 2.83Å; C363-H376 PolarHBondContact SG-NE2 2.87Å; F367-H376 HydrophobicContact CE1-CB 3.82Å; F367-H376 HydrophobicContact CE2-CB 3.87Å; F367-H376 AromaticContact CE2-CD2 3.12Å; F367-H376 WeakPolarHBondContact CE2-CD2 3.38Å; F367-H376 AromaticContact CE2-CG 3.6Å; F367-H376 AromaticContact CE2-NE2 3.85Å; F367-H376 HydrophobicContact CZ-CB 3.37Å; F367-H376 AromaticContact CZ-CD2 3.19Å; F367-H376 WeakPolarHBondContact CZ-CD2 3.34Å; F367-H376 AromaticContact CZ-CG 3.16Å; F367-H376 AromaticContact CZ-ND1 3.9Å; F367-H376 AromaticContact CZ-NE2 3.83Å; A372-H376 WeakPolarHBondContact O-CB 3.34Å; A372-H376 PolarHBondContact O-N 3.15Å; L373-H376 CarbonylContact O-C 3.32Å; L373-H376 WeakPolarHBondContact O-CA 3.45Å; L373-H376 WeakPolarHBondContact O-CB 3.14Å; L373-H376 PolarHBondContact O-N 2.97Å; K374-H376 VanDerWaalsContact C-N 3.3Å; K374-H376 PolarHBondContact O-N 2.94Å; H376-R378 PolarHBondContact O-N 3.48Å; H376-R378 VanDerWaalsContact O-N 3.08Å; H376-T379 PolarHBondContact CE1-OG1 3.42Å; H376-T379 PolarHBondContact ND1-OG1 3.48Å; H376-T379 VanDerWaalsContact ND1-OG1 3.17Å; H376-T379 WeakPolarHBondContact O-CB 3.44Å; H376-T379 PolarHBondContact O-N 3.1Å; H376-T379 PolarHBondContact O-OG1 3.35Å; H376-H380 AromaticContact CE1-CD2 3.96Å; H376-H380 AromaticContact CE1-NE2 3.61Å; H376-H380 AromaticContact NE2-CD2 3.92Å; H376-H380 AromaticContact NE2-NE2 3.53Å
377Q86.2Confident84.7Confident72 Ų7277.2 Ų77.234%0.33639%0.394SS..Hα-helixtrans-56.6-26.5173.4-72.2173.1-53.900111.6L373 K374 T379 H380 S381L373-Q377 HydrophobicContact CD1-CG 4.06Å; L373-Q377 HydrophobicContact CG-CG 4.36Å; L373-Q377 WeakPolarHBondContact O-CG 3.27Å; L373-Q377 PolarHBondContact O-N 2.95Å; K374-Q377 PolarHBondContact O-N 3.47Å; Q377-T379 PolarHBondContact O-N 3.25Å; Q377-T379 VanDerWaalsContact O-N 3.13Å; Q377-H380 VanDerWaalsContact O-CB 3.29Å; Q377-H380 WeakPolarHBondContact O-CB 3.45Å; Q377-H380 PolarHBondContact O-N 3.12Å; Q377-S381 PolarHBondContact O-N 3.25Å; Q377-S381 PolarHBondContact O-OG 3.13Å
378R86.1Confident85Confident69 Ų6975.8 Ų75.826%0.2639%0.388SS..THydrogen-bonded Turntrans-63.3-11.7169-60.2179.5-179.8175.4-3.9115.9T375 H376 H380 S381 I396T375-R378 WeakPolarHBondContact O-CB 3.46Å; H376-R378 PolarHBondContact O-N 3.48Å; H376-R378 VanDerWaalsContact O-N 3.08Å; R378-H380 VanDerWaalsContact C-N 3.34Å; R378-S381 CarbonylContact C-O 3.59Å; R378-S381 VanDerWaalsContact CA-OG 3.32Å; R378-S381 WeakPolarHBondContact CA-OG 3.38Å; R378-I396 HydrophobicContact CB-CG1 4.41Å; R378-I396 HydrophobicContact CB-CG2 3.7Å; R378-I396 VanDerWaalsContact O-CD1 3.29Å; R378-I396 WeakPolarHBondContact O-CD1 3.41Å
379T81.3Confident85.3Confident76 Ų7678 Ų7847%0.46642%0.417SS..THydrogen-bonded Turntrans-82.8-20.2171.766.20000112.1H376 Q377 I396H376-T379 PolarHBondContact CE1-OG1 3.42Å; H376-T379 PolarHBondContact ND1-OG1 3.48Å; H376-T379 VanDerWaalsContact ND1-OG1 3.17Å; H376-T379 WeakPolarHBondContact O-CB 3.44Å; H376-T379 PolarHBondContact O-N 3.1Å; H376-T379 PolarHBondContact O-OG1 3.35Å; Q377-T379 PolarHBondContact O-N 3.25Å; Q377-T379 VanDerWaalsContact O-N 3.13Å; T379-I396 HydrophobicContact CG2-CD1 3.58Å
380H83.6Confident85.2Confident60 Ų6077.7 Ų77.728%0.27842%0.422SS..THydrogen-bonded Turntrans-91.4-52.3177.6-74.5-76.7000110.9C360 E362 C363 H376 Q377 R378C360-H380 VanDerWaalsContact SG-CD2 3.58Å; C360-H380 PolarHBondContact SG-NE2 3.49Å; E362-H380 VanDerWaalsContact CB-CE1 3.48Å; E362-H380 WeakPolarHBondContact CB-CE1 3.31Å; E362-H380 WeakPolarHBondContact CB-ND1 3.35Å; E362-H380 VanDerWaalsContact CD-CB 3.5Å; E362-H380 WeakPolarHBondContact OE1-CB 3.06Å; E362-H380 IonicContact OE1-CG 3.13Å; E362-H380 WeakPolarHBondContact OE2-CB 3.49Å; E362-H380 IonicContact OE2-CE1 4Å; E362-H380 IonicContact OE2-CG 2.76Å; E362-H380 IonicContact OE2-ND1 3.78Å; E362-H380 PolarHBondContact OE2-ND1 3.36Å; C363-H380 PolarHBondContact SG-NE2 3.27Å; H376-H380 AromaticContact CE1-CD2 3.96Å; H376-H380 AromaticContact CE1-NE2 3.61Å; H376-H380 AromaticContact NE2-CD2 3.92Å; H376-H380 AromaticContact NE2-NE2 3.53Å; Q377-H380 VanDerWaalsContact O-CB 3.29Å; Q377-H380 WeakPolarHBondContact O-CB 3.45Å; Q377-H380 PolarHBondContact O-N 3.12Å; R378-H380 VanDerWaalsContact C-N 3.34Å
381S80.5Confident85.2Confident41 Ų4173.1 Ų73.129%0.28741%0.408SS..SBendtrans-69.9142.5170.265.60000109.9Q377 R378 E383Q377-S381 PolarHBondContact O-N 3.25Å; Q377-S381 PolarHBondContact O-OG 3.13Å; R378-S381 CarbonylContact C-O 3.59Å; R378-S381 VanDerWaalsContact CA-OG 3.32Å; R378-S381 WeakPolarHBondContact CA-OG 3.38Å; S381-E383 PolarHBondContact O-N 2.84Å
382E72.7Confident85.1Confident182 Ų18272 Ų7285%0.8540%0.404SS*.SBendtrans-68.53173.1-59.3-162.2151.800113.9K384E382-K384 PolarHBondContact O-N 3.25Å
383E79.9Confident85.1Confident131 Ų13178.3 Ų78.361%0.61242%0.42SS*.  trans-61.396.8174.5-64.2-173.8-175.400112.3S381 P385S381-E383 PolarHBondContact O-N 2.84Å; E383-P385 WeakPolarHBondContact O-CD 3.45Å
384K86.4Confident85.2Confident99 Ų9983.8 Ų83.843%0.4344%0.443SS..  trans-117.489.7174.9-68.1175.8-169.3166.10108.6E382 F386 K394 F395 I396E382-K384 PolarHBondContact O-N 3.25Å; K384-F386 PolarHBondContact O-N 2.98Å; K384-F386 VanDerWaalsContact O-N 3.13Å; K384-K394 HydrophobicContact CB-CB 3.38Å; K384-K394 HydrophobicContact CD-CB 3.97Å; K384-K394 WeakPolarHBondContact CD-O 3.33Å; K384-K394 HydrophobicContact CG-CB 4.33Å; K384-F395 CarbonylContact C-O 3.28Å; K384-I396 HydrophobicContact CG-CG1 3.98Å
385P86.4Confident85.3Confident72 Ų7279 Ų7947%0.46842%0.423SS..  trans-65.9-18.7-169.2-2434.8000115E383E383-P385 WeakPolarHBondContact O-CD 3.45Å
386F89.8Confident85.4Confident65 Ų6578.4 Ų78.429%0.28542%0.417SS..EExtended strand (participates in β ladder)trans-106.899.9-172.6-57.1-76000109.9K384 K394 F395 I396 K398 L401K384-F386 PolarHBondContact O-N 2.98Å; K384-F386 VanDerWaalsContact O-N 3.13Å; F386-K394 CarbonylContact O-C 3.34Å; F386-K394 WeakPolarHBondContact O-CA 3.4Å; F386-F395 HydrophobicContact CB-CB 4.36Å; F386-F395 PolarHBondContact N-O 3.46Å; F386-F395 VanDerWaalsContact N-O 3.12Å; F386-F395 PolarHBondContact O-N 3.5Å; F386-I396 WeakPolarHBondContact CD2-O 3.42Å; F386-I396 WeakPolarHBondContact CE2-O 3.46Å; F386-K398 HydrophobicContact CD1-CB 3.99Å; F386-K398 HydrophobicContact CD1-CG 4.32Å; F386-K398 HydrophobicContact CE1-CB 3.78Å; F386-K398 HydrophobicContact CE1-CG 4.28Å; F386-K398 HydrophobicContact CE2-CB 4.36Å; F386-K398 HydrophobicContact CG-CB 4.37Å; F386-K398 HydrophobicContact CZ-CB 3.98Å; F386-L401 HydrophobicContact CB-CB 4.07Å; F386-L401 HydrophobicContact CB-CD2 3.85Å
387S89.1Confident85.5Confident68 Ų6882.8 Ų82.848%0.47643%0.434SS..EExtended strand (participates in β ladder)trans-92.8147.8175.748.20000112.1R393 L401S387-R393 CarbonylContact C-O 3.26Å; S387-R393 WeakPolarHBondContact CA-O 3.33Å; S387-L401 WeakPolarHBondContact O-CD2 3.42Å
388C91.1Very high85.7Confident5 Ų585.5 Ų85.53%0.03445%0.445CS..  trans-81.9126.2165.7-179.40000109.3E390 C391 G392 R393 L401C388-E390 VanDerWaalsContact C-N 3.28Å; C388-E390 PolarHBondContact O-N 2.96Å; C388-C391 VanDerWaalsContact SG-SG 3.67Å; C388-G392 WeakPolarHBondContact O-CA 3.49Å; C388-G392 PolarHBondContact O-N 3.12Å; C388-R393 PolarHBondContact N-O 3.16Å; C388-L401 HydrophobicContact CB-CD1 3.8Å
389G88.1Confident85.8Confident86 Ų8688.3 Ų88.389%0.88746%0.464SS*.THydrogen-bonded Turntrans-64.7-30.4177.500000113.5
390E82Confident86.2Confident133 Ų13388.7 Ų88.762%0.62146%0.459SS*.THydrogen-bonded Turntrans-84.5-36.7-174.9-66.1-177.4-143.700114.3C388 H408C388-E390 VanDerWaalsContact C-N 3.28Å; C388-E390 PolarHBondContact O-N 2.96Å; E390-H408 WeakPolarHBondContact OE2-CB 3.5Å; E390-H408 IonicContact OE2-CE1 3.11Å; E390-H408 IonicContact OE2-CG 3.5Å; E390-H408 IonicContact OE2-ND1 3.93Å; E390-H408 PolarHBondContact OE2-ND1 3.15Å
391C86.2Confident86.6Confident57 Ų5786.7 Ų86.739%0.38545%0.45SS..THydrogen-bonded Turntrans-121.23.2-178.768.80000114.9C388 R393 H404 H408C388-C391 VanDerWaalsContact SG-SG 3.67Å; C391-R393 PolarHBondContact O-N 2.86Å; C391-R393 VanDerWaalsContact SG-CG 3.55Å; C391-H404 VanDerWaalsContact SG-CE1 3.56Å; C391-H404 PolarHBondContact SG-NE2 3.27Å; C391-H408 PolarHBondContact SG-NE2 3.19Å; C391-H408 VanDerWaalsContact SG-NE2 3.39Å
392G85.8Confident87.1Confident48 Ų4887.9 Ų87.950%0.49545%0.453SS..  trans69-2.1-179.600000115.4C388 K394C388-G392 WeakPolarHBondContact O-CA 3.49Å; C388-G392 PolarHBondContact O-N 3.12Å; G392-K394 PolarHBondContact O-N 3.39Å
393R88.3Confident87.9Confident166 Ų16680.8 Ų80.863%0.62642%0.42SS*.  trans-62.7128-179-74.4-177.8179.5-160.91110.8S387 C388 C391 F395S387-R393 CarbonylContact C-O 3.26Å; S387-R393 WeakPolarHBondContact CA-O 3.33Å; C388-R393 PolarHBondContact N-O 3.16Å; C391-R393 PolarHBondContact O-N 2.86Å; C391-R393 VanDerWaalsContact SG-CG 3.55Å; R393-F395 HydrophobicContact CB-CE2 3.82Å; R393-F395 HydrophobicContact CB-CZ 3.98Å; R393-F395 WeakPolarHBondContact O-CD2 3.48Å; R393-F395 VanDerWaalsContact O-CE2 3.27Å; R393-F395 WeakPolarHBondContact O-CE2 3.36Å
394K88.4Confident88.4Confident133 Ų13375.3 Ų75.358%0.57840%0.395SS*.EExtended strand (participates in β ladder)trans-97.7144.3-179.6-50.5-174.2179.9175.90111.7K384 F386 G392K384-K394 HydrophobicContact CB-CB 3.38Å; K384-K394 HydrophobicContact CD-CB 3.97Å; K384-K394 WeakPolarHBondContact CD-O 3.33Å; K384-K394 HydrophobicContact CG-CB 4.33Å; F386-K394 CarbonylContact O-C 3.34Å; F386-K394 WeakPolarHBondContact O-CA 3.4Å; G392-K394 PolarHBondContact O-N 3.39Å
395F89.3Confident88.6Confident43 Ų4373.4 Ų73.419%0.18939%0.389CS..EExtended strand (participates in β ladder)trans-132.3149.8-177.9-59-89000111.7K384 F386 R393 K400 L401 H404K384-F395 CarbonylContact C-O 3.28Å; F386-F395 HydrophobicContact CB-CB 4.36Å; F386-F395 PolarHBondContact N-O 3.46Å; F386-F395 VanDerWaalsContact N-O 3.12Å; F386-F395 PolarHBondContact O-N 3.5Å; R393-F395 HydrophobicContact CB-CE2 3.82Å; R393-F395 HydrophobicContact CB-CZ 3.98Å; R393-F395 WeakPolarHBondContact O-CD2 3.48Å; R393-F395 VanDerWaalsContact O-CE2 3.27Å; R393-F395 WeakPolarHBondContact O-CE2 3.36Å; F395-K400 HydrophobicContact CB-CB 4.29Å; F395-K400 HydrophobicContact CD1-CB 3.96Å; F395-K400 HydrophobicContact CG-CB 4.4Å; F395-L401 HydrophobicContact CB-CB 4.35Å; F395-L401 HydrophobicContact CD2-CB 3.95Å; F395-L401 HydrophobicContact CD2-CD1 3.77Å; F395-L401 HydrophobicContact CD2-CG 4.48Å; F395-L401 HydrophobicContact CE2-CD1 3.95Å; F395-L401 HydrophobicContact CG-CB 4.31Å; F395-H404 HydrophobicContact CE1-CB 3.89Å; F395-H404 HydrophobicContact CE2-CB 3.84Å; F395-H404 AromaticContact CE2-CD2 3.26Å; F395-H404 WeakPolarHBondContact CE2-CD2 3.37Å; F395-H404 AromaticContact CE2-CG 3.59Å; F395-H404 AromaticContact CE2-NE2 3.98Å; F395-H404 HydrophobicContact CZ-CB 3.36Å; F395-H404 AromaticContact CZ-CD2 3.36Å; F395-H404 WeakPolarHBondContact CZ-CD2 3.33Å; F395-H404 AromaticContact CZ-CG 3.18Å; F395-H404 AromaticContact CZ-ND1 3.8Å; F395-H404 AromaticContact CZ-NE2 3.99Å
396I87.5Confident88.8Confident28 Ų2872.6 Ų72.614%0.14438%0.376CS..SBendtrans-77.3-31.9179-61.3171.7000111.9R378 T379 K384 F386R378-I396 HydrophobicContact CB-CG1 4.41Å; R378-I396 HydrophobicContact CB-CG2 3.7Å; R378-I396 VanDerWaalsContact O-CD1 3.29Å; R378-I396 WeakPolarHBondContact O-CD1 3.41Å; T379-I396 HydrophobicContact CG2-CD1 3.58Å; K384-I396 HydrophobicContact CG-CG1 3.98Å; F386-I396 WeakPolarHBondContact CD2-O 3.42Å; F386-I396 WeakPolarHBondContact CE2-O 3.46Å
397Y88Confident88.7Confident104 Ų10472.9 Ų72.941%0.40838%0.383SS..SBendtrans-122.9136.2-174.9-57.1-79.5000110.7I399 K400 L401Y397-I399 VanDerWaalsContact C-N 3.3Å; Y397-I399 PolarHBondContact O-N 3.14Å; Y397-K400 HydrophobicContact CD2-CG 4.38Å; Y397-K400 WeakPolarHBondContact O-CB 3.17Å; Y397-K400 PolarHBondContact O-N 3.31Å; Y397-L401 PolarHBondContact O-N 2.73Å
398K88.6Confident88.6Confident130 Ų13072.7 Ų72.757%0.56538%0.375SS*.Hα-helixtrans-53.6-44.5175.2-171.1177.8178.7177.80112.8F386 K400 L401 D402F386-K398 HydrophobicContact CD1-CB 3.99Å; F386-K398 HydrophobicContact CD1-CG 4.32Å; F386-K398 HydrophobicContact CE1-CB 3.78Å; F386-K398 HydrophobicContact CE1-CG 4.28Å; F386-K398 HydrophobicContact CE2-CB 4.36Å; F386-K398 HydrophobicContact CG-CB 4.37Å; F386-K398 HydrophobicContact CZ-CB 3.98Å; K398-K400 PolarHBondContact O-N 3.08Å; K398-K400 VanDerWaalsContact O-N 3.08Å; K398-L401 CarbonylContact O-C 3.58Å; K398-L401 WeakPolarHBondContact O-CA 3.39Å; K398-L401 WeakPolarHBondContact O-CB 2.83Å; K398-L401 PolarHBondContact O-N 2.92Å; K398-D402 VanDerWaalsContact O-CG 3.31Å; K398-D402 PolarHBondContact O-N 3.25Å
399I89.4Confident88.4Confident127 Ų12775.7 Ų75.765%0.65139%0.393SS*.Hα-helixtrans-57-31.9178-59.3171.3000111.9Y397 E403Y397-I399 VanDerWaalsContact C-N 3.3Å; Y397-I399 PolarHBondContact O-N 3.14Å; I399-E403 WeakPolarHBondContact O-CB 3.33Å; I399-E403 PolarHBondContact O-N 3.43Å
400K90.2Very high88.2Confident84 Ų8473.4 Ų73.437%0.36537%0.369SS..Hα-helixtrans-76.9-33.8177.6-68.8-63.5178.8-172.10112.7F395 Y397 K398 E403 H404F395-K400 HydrophobicContact CB-CB 4.29Å; F395-K400 HydrophobicContact CD1-CB 3.96Å; F395-K400 HydrophobicContact CG-CB 4.4Å; Y397-K400 HydrophobicContact CD2-CG 4.38Å; Y397-K400 WeakPolarHBondContact O-CB 3.17Å; Y397-K400 PolarHBondContact O-N 3.31Å; K398-K400 PolarHBondContact O-N 3.08Å; K398-K400 VanDerWaalsContact O-N 3.08Å; K400-E403 WeakPolarHBondContact CD-OE2 3.48Å; K400-E403 IonicContact NZ-OE1 2.84Å; K400-E403 IonicContact NZ-OE2 3.85Å; K400-E403 PolarHBondContact NZ-OE2 2.93Å; K400-H404 VanDerWaalsContact O-CB 3.28Å; K400-H404 WeakPolarHBondContact O-CB 3.2Å; K400-H404 PolarHBondContact O-N 3.44Å
401L90.8Very high88.4Confident19 Ų1972.5 Ų72.510%0.09937%0.365CS..Hα-helixtrans-63.4-48.3167.9174.563000110.3F386 S387 C388 F395 Y397 K398 E403 H404 I405F386-L401 HydrophobicContact CB-CB 4.07Å; F386-L401 HydrophobicContact CB-CD2 3.85Å; S387-L401 WeakPolarHBondContact O-CD2 3.42Å; C388-L401 HydrophobicContact CB-CD1 3.8Å; F395-L401 HydrophobicContact CB-CB 4.35Å; F395-L401 HydrophobicContact CD2-CB 3.95Å; F395-L401 HydrophobicContact CD2-CD1 3.77Å; F395-L401 HydrophobicContact CD2-CG 4.48Å; F395-L401 HydrophobicContact CE2-CD1 3.95Å; F395-L401 HydrophobicContact CG-CB 4.31Å; Y397-L401 PolarHBondContact O-N 2.73Å; K398-L401 CarbonylContact O-C 3.58Å; K398-L401 WeakPolarHBondContact O-CA 3.39Å; K398-L401 WeakPolarHBondContact O-CB 2.83Å; K398-L401 PolarHBondContact O-N 2.92Å; L401-E403 VanDerWaalsContact C-N 3.32Å; L401-E403 PolarHBondContact O-N 2.71Å; L401-H404 CarbonylContact O-C 3.59Å; L401-H404 WeakPolarHBondContact O-CA 3.16Å; L401-H404 WeakPolarHBondContact O-CB 3.37Å; L401-H404 PolarHBondContact O-N 2.91Å; L401-I405 HydrophobicContact CD1-CD1 4.12Å; L401-I405 HydrophobicContact CD1-CG1 4.07Å; L401-I405 HydrophobicContact CG-CD1 3.89Å; L401-I405 HydrophobicContact CG-CG1 4.31Å; L401-I405 WeakPolarHBondContact O-CG1 3.42Å; L401-I405 PolarHBondContact O-N 3.48Å
402D90.3Very high88.6Confident65 Ų6575 Ų7535%0.34837%0.369SS..Hα-helixtrans-62.8-36.2178.5-54.4-27.6000112.6K398 H404 R406K398-D402 VanDerWaalsContact O-CG 3.31Å; K398-D402 PolarHBondContact O-N 3.25Å; D402-H404 VanDerWaalsContact C-N 3.29Å; D402-R406 PolarHBondContact O-NE 3.48Å
403E90.7Very high88.7Confident34 Ų3476.3 Ų76.316%0.15937%0.368CS..Hα-helixtrans-65-33.9170.3148.3167.2-16100111.7I399 K400 L401 L425 R427I399-E403 WeakPolarHBondContact O-CB 3.33Å; I399-E403 PolarHBondContact O-N 3.43Å; K400-E403 WeakPolarHBondContact CD-OE2 3.48Å; K400-E403 IonicContact NZ-OE1 2.84Å; K400-E403 IonicContact NZ-OE2 3.85Å; K400-E403 PolarHBondContact NZ-OE2 2.93Å; L401-E403 VanDerWaalsContact C-N 3.32Å; L401-E403 PolarHBondContact O-N 2.71Å; E403-L425 HydrophobicContact CB-CD2 4.23Å; E403-L425 HydrophobicContact CG-CD2 3.56Å; E403-L425 WeakPolarHBondContact OE1-CD1 3.11Å; E403-L425 WeakPolarHBondContact OE1-CD2 3.42Å; E403-R427 IonicContact OE1-CZ 3.14Å; E403-R427 VanDerWaalsContact OE1-CZ 3.27Å; E403-R427 IonicContact OE1-NH1 3.09Å; E403-R427 PolarHBondContact OE1-NH1 3.34Å; E403-R427 IonicContact OE1-NH2 3.48Å; E403-R427 PolarHBondContact OE1-NH2 2.84Å; E403-R427 IonicContact OE2-NH1 4Å; E403-R427 PolarHBondContact OE2-NH1 3.39Å
404H89.9Confident88.8Confident16 Ų1671.2 Ų71.27%0.07435%0.351CS..Hα-helixtrans-79.8-36.7179.5166.965.1000113.6C391 F395 K400 L401 D402 R406 V407 H408C391-H404 VanDerWaalsContact SG-CE1 3.56Å; C391-H404 PolarHBondContact SG-NE2 3.27Å; F395-H404 HydrophobicContact CE1-CB 3.89Å; F395-H404 HydrophobicContact CE2-CB 3.84Å; F395-H404 AromaticContact CE2-CD2 3.26Å; F395-H404 WeakPolarHBondContact CE2-CD2 3.37Å; F395-H404 AromaticContact CE2-CG 3.59Å; F395-H404 AromaticContact CE2-NE2 3.98Å; F395-H404 HydrophobicContact CZ-CB 3.36Å; F395-H404 AromaticContact CZ-CD2 3.36Å; F395-H404 WeakPolarHBondContact CZ-CD2 3.33Å; F395-H404 AromaticContact CZ-CG 3.18Å; F395-H404 AromaticContact CZ-ND1 3.8Å; F395-H404 AromaticContact CZ-NE2 3.99Å; K400-H404 VanDerWaalsContact O-CB 3.28Å; K400-H404 WeakPolarHBondContact O-CB 3.2Å; K400-H404 PolarHBondContact O-N 3.44Å; L401-H404 CarbonylContact O-C 3.59Å; L401-H404 WeakPolarHBondContact O-CA 3.16Å; L401-H404 WeakPolarHBondContact O-CB 3.37Å; L401-H404 PolarHBondContact O-N 2.91Å; D402-H404 VanDerWaalsContact C-N 3.29Å; H404-R406 PolarHBondContact O-N 3.04Å; H404-R406 VanDerWaalsContact O-N 3.14Å; H404-V407 WeakPolarHBondContact O-CA 3.47Å; H404-V407 WeakPolarHBondContact O-CB 3.49Å; H404-V407 VanDerWaalsContact O-CG2 3.27Å; H404-V407 WeakPolarHBondContact O-CG2 3.18Å; H404-V407 PolarHBondContact O-N 3.48Å; H404-H408 AromaticContact CE1-NE2 3.59Å; H404-H408 AromaticContact NE2-CD2 3.88Å; H404-H408 AromaticContact NE2-NE2 3.46Å; H404-H408 PolarHBondContact NE2-NE2 3.49Å
405I90.5Very high88.9Confident59 Ų5967.8 Ų67.830%0.30334%0.344SS..Hα-helixtrans-56.2-31.8175.8-69.5166000110.5L401 V407 H408 T409L401-I405 HydrophobicContact CD1-CD1 4.12Å; L401-I405 HydrophobicContact CD1-CG1 4.07Å; L401-I405 HydrophobicContact CG-CD1 3.89Å; L401-I405 HydrophobicContact CG-CG1 4.31Å; L401-I405 WeakPolarHBondContact O-CG1 3.42Å; L401-I405 PolarHBondContact O-N 3.48Å; I405-V407 PolarHBondContact O-N 3.29Å; I405-H408 WeakPolarHBondContact O-CA 3.45Å; I405-H408 VanDerWaalsContact O-CB 3.3Å; I405-H408 WeakPolarHBondContact O-CB 3.3Å; I405-H408 PolarHBondContact O-N 3.36Å; I405-T409 HydrophobicContact CG2-CG2 3.93Å; I405-T409 PolarHBondContact O-N 2.88Å
406R91.2Very high88.9Confident55 Ų5565.9 Ų65.921%0.20834%0.336CS..Hα-helixtrans-61.9-13.3172-69.3-178.9-105.1-155.7-12.1115.4D402 H404 T409 G410 E411 R424D402-R406 PolarHBondContact O-NE 3.48Å; H404-R406 PolarHBondContact O-N 3.04Å; H404-R406 VanDerWaalsContact O-N 3.14Å; R406-T409 WeakPolarHBondContact CA-OG1 3.37Å; R406-G410 PolarHBondContact O-N 3.23Å; R406-E411 HydrophobicContact CG-CB 4.26Å; R406-R424 PolarHBondContact O-NE 3.24Å; R406-R424 VanDerWaalsContact O-NE 3.16Å
407V88Confident88.7Confident71 Ų7169.9 Ų69.943%0.4336%0.364SS..Hα-helixtrans-70.9-39170179.50000110.3H404 I405 R424H404-V407 WeakPolarHBondContact O-CA 3.47Å; H404-V407 WeakPolarHBondContact O-CB 3.49Å; H404-V407 VanDerWaalsContact O-CG2 3.27Å; H404-V407 WeakPolarHBondContact O-CG2 3.18Å; H404-V407 PolarHBondContact O-N 3.48Å; I405-V407 PolarHBondContact O-N 3.29Å; V407-R424 PolarHBondContact O-NH2 3.07Å
408H86.3Confident88.2Confident64 Ų6471.1 Ų71.130%0.29637%0.373SS..Hα-helixtrans-78.1-52.7179.6-68.1-81.7000112E390 C391 H404 I405 G410E390-H408 WeakPolarHBondContact OE2-CB 3.5Å; E390-H408 IonicContact OE2-CE1 3.11Å; E390-H408 IonicContact OE2-CG 3.5Å; E390-H408 IonicContact OE2-ND1 3.93Å; E390-H408 PolarHBondContact OE2-ND1 3.15Å; C391-H408 PolarHBondContact SG-NE2 3.19Å; C391-H408 VanDerWaalsContact SG-NE2 3.39Å; H404-H408 AromaticContact CE1-NE2 3.59Å; H404-H408 AromaticContact NE2-CD2 3.88Å; H404-H408 AromaticContact NE2-NE2 3.46Å; H404-H408 PolarHBondContact NE2-NE2 3.49Å; I405-H408 WeakPolarHBondContact O-CA 3.45Å; I405-H408 VanDerWaalsContact O-CB 3.3Å; I405-H408 WeakPolarHBondContact O-CB 3.3Å; I405-H408 PolarHBondContact O-N 3.36Å; H408-G410 PolarHBondContact O-N 3.42Å; H408-G410 VanDerWaalsContact O-N 3.13Å
409T87Confident88Confident68 Ų6867.1 Ų67.142%0.41736%0.361SS..SBendtrans-69.6-13.3-179.265.50000113.3I405 R406 E411I405-T409 HydrophobicContact CG2-CG2 3.93Å; I405-T409 PolarHBondContact O-N 2.88Å; R406-T409 WeakPolarHBondContact CA-OG1 3.37Å; T409-E411 PolarHBondContact O-N 3.43Å; T409-E411 WeakPolarHBondContact OG1-CG 3.27Å; T409-E411 PolarHBondContact OG1-N 2.93Å
410G83.6Confident87.6Confident37 Ų3767.2 Ų67.238%0.38136%0.363SS..  trans70.9-5.7-176.400000114.4R406 H408 K412R406-G410 PolarHBondContact O-N 3.23Å; H408-G410 PolarHBondContact O-N 3.42Å; H408-G410 VanDerWaalsContact O-N 3.13Å; G410-K412 PolarHBondContact O-N 3.42Å
411E86.9Confident87.4Confident115 Ų11568.8 Ų68.854%0.53737%0.37SS..  trans-56.5131.2-176.8-72.5179.3177.700112.2R406 T409 P413R406-E411 HydrophobicContact CG-CB 4.26Å; T409-E411 PolarHBondContact O-N 3.43Å; T409-E411 WeakPolarHBondContact OG1-CG 3.27Å; T409-E411 PolarHBondContact OG1-N 2.93Å; E411-P413 WeakPolarHBondContact O-CD 3.2Å
412K89.2Confident87.3Confident110 Ų11070.1 Ų70.148%0.47838%0.381SS..  trans-125.277.6178-71.7161.6174.2-178.70109.8G410 F414 S422 F423 R424G410-K412 PolarHBondContact O-N 3.42Å; K412-F414 PolarHBondContact O-N 3.44Å; K412-S422 VanDerWaalsContact CB-CB 3.42Å; K412-S422 WeakPolarHBondContact CD-O 3.46Å; K412-S422 WeakPolarHBondContact O-CB 3.44Å; K412-F423 CarbonylContact C-O 3.28Å; K412-F423 WeakPolarHBondContact CA-O 3.44Å; K412-R424 HydrophobicContact CG-CG 3.8Å
413P88.8Confident87.3Confident74 Ų7469.2 Ų69.248%0.48137%0.374SS..  trans-66.2-12.8-170.7-25.137.4000115.3E411E411-P413 WeakPolarHBondContact O-CD 3.2Å
414F91.2Very high87.2Confident59 Ų5972.1 Ų72.126%0.25938%0.383SS..EExtended strand (participates in β ladder)trans-107.889.6-174.1-55.7-76.4000110.4K412 S422 F423 R424 K426 L429K412-F414 PolarHBondContact O-N 3.44Å; F414-S422 CarbonylContact O-C 3.6Å; F414-S422 WeakPolarHBondContact O-CA 3.43Å; F414-F423 HydrophobicContact CB-CB 4.38Å; F414-F423 WeakPolarHBondContact CB-O 3.31Å; F414-F423 WeakPolarHBondContact CD2-O 3.43Å; F414-F423 PolarHBondContact N-O 3.21Å; F414-F423 VanDerWaalsContact N-O 3.1Å; F414-F423 WeakPolarHBondContact O-CD2 3.45Å; F414-F423 PolarHBondContact O-N 3.49Å; F414-R424 WeakPolarHBondContact CE2-O 3.47Å; F414-K426 HydrophobicContact CD1-CB 3.95Å; F414-K426 HydrophobicContact CD1-CG 4.27Å; F414-K426 HydrophobicContact CD2-CB 4.47Å; F414-K426 VanDerWaalsContact CD2-N 3.27Å; F414-K426 HydrophobicContact CE1-CB 3.7Å; F414-K426 HydrophobicContact CE1-CD 4.31Å; F414-K426 HydrophobicContact CE1-CG 4.17Å; F414-K426 HydrophobicContact CE2-CB 4.24Å; F414-K426 VanDerWaalsContact CE2-N 3.34Å; F414-K426 HydrophobicContact CG-CB 4.32Å; F414-K426 HydrophobicContact CZ-CB 3.85Å; F414-L429 HydrophobicContact CB-CB 3.99Å; F414-L429 HydrophobicContact CB-CD2 3.87Å
415S89.6Confident87.2Confident61 Ų6172.8 Ų72.843%0.42739%0.387SS..EExtended strand (participates in β ladder)trans-85.7141.4175.9-60.80000112.1S422S415-S422 PolarHBondContact OG-OG 3.09Å
416C88.4Confident87.1Confident3 Ų377.2 Ų77.22%0.0240%0.404CS..  trans-78.8125170179.30000109.7E418 N420 K421 F423 L429 H432 H436C416-E418 VanDerWaalsContact C-N 3.25Å; C416-E418 PolarHBondContact O-N 2.97Å; C416-N420 WeakPolarHBondContact O-CA 3.3Å; C416-N420 PolarHBondContact O-N 2.75Å; C416-K421 WeakPolarHBondContact CB-O 3.32Å; C416-K421 PolarHBondContact N-O 2.94Å; C416-F423 HydrophobicContact CB-CE2 4.48Å; C416-L429 HydrophobicContact CB-CD1 3.72Å; C416-H432 WeakPolarHBondContact CB-NE2 3.13Å; C416-H432 PolarHBondContact SG-NE2 3.37Å; C416-H432 VanDerWaalsContact SG-NE2 3.43Å; C416-H436 PolarHBondContact SG-NE2 3.19Å
417P84.2Confident86.9Confident112 Ų11280.8 Ų80.873%0.72742%0.418SS*.THydrogen-bonded Turntrans-67.4-25.4179.626.7-33.7000113.2
418E78.4Confident86.9Confident130 Ų13079.1 Ų79.161%0.60741%0.409SS*.THydrogen-bonded Turntrans-88.8-26.9-173.6-66.3179.2-13300114C416 H436C416-E418 VanDerWaalsContact C-N 3.25Å; C416-E418 PolarHBondContact O-N 2.97Å; E418-H436 WeakPolarHBondContact CB-CE1 3.29Å; E418-H436 WeakPolarHBondContact CB-ND1 3.21Å; E418-H436 IonicContact OE1-CG 3.79Å; E418-H436 WeakPolarHBondContact OE2-CB 3.47Å; E418-H436 IonicContact OE2-CD2 2.59Å; E418-H436 IonicContact OE2-CE1 3.1Å; E418-H436 IonicContact OE2-CG 2.8Å; E418-H436 IonicContact OE2-ND1 2.69Å; E418-H436 PolarHBondContact OE2-ND1 3.06Å
419C84Confident87Confident47 Ų4777.8 Ų77.832%0.31840%0.404SS..THydrogen-bonded Turntrans-133.710.7177.768.90000114.7K421 H432 H436C419-K421 PolarHBondContact O-N 2.8Å; C419-K421 VanDerWaalsContact SG-CG 3.59Å; C419-H432 PolarHBondContact SG-CE1 3.45Å; C419-H432 PolarHBondContact SG-NE2 3.25Å; C419-H436 PolarHBondContact SG-NE2 3.1Å; C419-H436 VanDerWaalsContact SG-NE2 3.44Å
420N81.2Confident86.9Confident129 Ų12982.6 Ų82.669%0.6942%0.419SS*.  trans54.214.7-179.1-70.1-37.6000115.6C416 S422C416-N420 WeakPolarHBondContact O-CA 3.3Å; C416-N420 PolarHBondContact O-N 2.75Å; N420-S422 PolarHBondContact O-N 3.35Å
421K85.3Confident86.7Confident117 Ų11781.3 Ų81.351%0.50941%0.405SS..  trans-71.1122.5173.8-72.6177.7-172.6165.40110.3C416 C419 F423C416-K421 WeakPolarHBondContact CB-O 3.32Å; C416-K421 PolarHBondContact N-O 2.94Å; C419-K421 PolarHBondContact O-N 2.8Å; C419-K421 VanDerWaalsContact SG-CG 3.59Å; K421-F423 HydrophobicContact CB-CE2 3.91Å; K421-F423 HydrophobicContact CB-CZ 4.02Å; K421-F423 WeakPolarHBondContact O-CD2 3.42Å; K421-F423 WeakPolarHBondContact O-CE2 3.2Å
422S88.5Confident86.5Confident47 Ų4776.3 Ų76.333%0.32938%0.381SS..EExtended strand (participates in β ladder)trans-95.8138.8178.8-45.60000113K412 F414 S415 N420K412-S422 VanDerWaalsContact CB-CB 3.42Å; K412-S422 WeakPolarHBondContact CD-O 3.46Å; K412-S422 WeakPolarHBondContact O-CB 3.44Å; F414-S422 CarbonylContact O-C 3.6Å; F414-S422 WeakPolarHBondContact O-CA 3.43Å; S415-S422 PolarHBondContact OG-OG 3.09Å; N420-S422 PolarHBondContact O-N 3.35Å
423F90.1Very high86.1Confident45 Ų4572 Ų7220%0.19737%0.369CS..EExtended strand (participates in β ladder)trans-120.7143.5-179.5-59.4-87.6000110.7K412 F414 C416 K421 L425 L429 H432K412-F423 CarbonylContact C-O 3.28Å; K412-F423 WeakPolarHBondContact CA-O 3.44Å; F414-F423 HydrophobicContact CB-CB 4.38Å; F414-F423 WeakPolarHBondContact CB-O 3.31Å; F414-F423 WeakPolarHBondContact CD2-O 3.43Å; F414-F423 PolarHBondContact N-O 3.21Å; F414-F423 VanDerWaalsContact N-O 3.1Å; F414-F423 WeakPolarHBondContact O-CD2 3.45Å; F414-F423 PolarHBondContact O-N 3.49Å; C416-F423 HydrophobicContact CB-CE2 4.48Å; K421-F423 HydrophobicContact CB-CE2 3.91Å; K421-F423 HydrophobicContact CB-CZ 4.02Å; K421-F423 WeakPolarHBondContact O-CD2 3.42Å; K421-F423 WeakPolarHBondContact O-CE2 3.2Å; F423-L425 PolarHBondContact O-N 3.32Å; F423-L429 HydrophobicContact CB-CB 4.35Å; F423-L429 HydrophobicContact CD2-CB 3.91Å; F423-L429 HydrophobicContact CD2-CD1 3.84Å; F423-L429 HydrophobicContact CD2-CG 4.49Å; F423-L429 HydrophobicContact CE2-CD1 4.05Å; F423-L429 HydrophobicContact CG-CB 4.32Å; F423-H432 HydrophobicContact CE1-CB 3.88Å; F423-H432 HydrophobicContact CE2-CB 3.71Å; F423-H432 AromaticContact CE2-CD2 3.21Å; F423-H432 WeakPolarHBondContact CE2-CD2 3.45Å; F423-H432 AromaticContact CE2-CG 3.43Å; F423-H432 VanDerWaalsContact CE2-CG 3.43Å; F423-H432 AromaticContact CE2-NE2 3.86Å; F423-H432 HydrophobicContact CZ-CB 3.33Å; F423-H432 AromaticContact CZ-CD2 3.41Å; F423-H432 VanDerWaalsContact CZ-CD2 3.41Å; F423-H432 WeakPolarHBondContact CZ-CD2 3.43Å; F423-H432 AromaticContact CZ-CG 3.12Å; F423-H432 AromaticContact CZ-ND1 3.6Å; F423-H432 AromaticContact CZ-NE2 3.96Å
424R89.5Confident85.6Confident95 Ų9570.7 Ų70.736%0.35836%0.357SS..SBendtrans-65.8-23.8173.1-62.8-176176151.7-3.6112.5R406 V407 K412 F414R406-R424 PolarHBondContact O-NE 3.24Å; R406-R424 VanDerWaalsContact O-NE 3.16Å; V407-R424 PolarHBondContact O-NH2 3.07Å; K412-R424 HydrophobicContact CG-CG 3.8Å; F414-R424 WeakPolarHBondContact CE2-O 3.47Å
425L89.3Confident84.7Confident31 Ų3172.3 Ų72.316%0.16237%0.366CS..SBendtrans-134.1135.6-169.1-58.9169.3000113E403 F423 R427 S428 L429E403-L425 HydrophobicContact CB-CD2 4.23Å; E403-L425 HydrophobicContact CG-CD2 3.56Å; E403-L425 WeakPolarHBondContact OE1-CD1 3.11Å; E403-L425 WeakPolarHBondContact OE1-CD2 3.42Å; F423-L425 PolarHBondContact O-N 3.32Å; L425-R427 VanDerWaalsContact C-N 3.26Å; L425-R427 HydrophobicContact CB-CG 4.16Å; L425-R427 VanDerWaalsContact CD1-CZ 3.45Å; L425-R427 PolarHBondContact O-N 2.88Å; L425-S428 WeakPolarHBondContact O-CB 3.3Å; L425-S428 PolarHBondContact O-N 3.23Å; L425-L429 PolarHBondContact O-N 3.22Å; L425-L429 VanDerWaalsContact O-N 3.14Å
426K88.3Confident84.1Confident151 Ų15172.4 Ų72.466%0.65736%0.359SS*.Hα-helixtrans-56.2-37.6176.5-168.7170.9-176.9170.40113.3F414 S428 L429 K430F414-K426 HydrophobicContact CD1-CB 3.95Å; F414-K426 HydrophobicContact CD1-CG 4.27Å; F414-K426 HydrophobicContact CD2-CB 4.47Å; F414-K426 VanDerWaalsContact CD2-N 3.27Å; F414-K426 HydrophobicContact CE1-CB 3.7Å; F414-K426 HydrophobicContact CE1-CD 4.31Å; F414-K426 HydrophobicContact CE1-CG 4.17Å; F414-K426 HydrophobicContact CE2-CB 4.24Å; F414-K426 VanDerWaalsContact CE2-N 3.34Å; F414-K426 HydrophobicContact CG-CB 4.32Å; F414-K426 HydrophobicContact CZ-CB 3.85Å; K426-S428 VanDerWaalsContact C-N 3.28Å; K426-S428 PolarHBondContact O-N 3.18Å; K426-L429 PolarHBondContact O-N 2.9Å; K426-K430 PolarHBondContact O-N 3.45Å
427R87.3Confident83.6Confident130 Ų13077.3 Ų77.349%0.49138%0.384SS..Hα-helixtrans-64.5-32.9176.967.1-176.7-179.2-95.32.2112.7E403 L425 A431E403-R427 IonicContact OE1-CZ 3.14Å; E403-R427 VanDerWaalsContact OE1-CZ 3.27Å; E403-R427 IonicContact OE1-NH1 3.09Å; E403-R427 PolarHBondContact OE1-NH1 3.34Å; E403-R427 IonicContact OE1-NH2 3.48Å; E403-R427 PolarHBondContact OE1-NH2 2.84Å; E403-R427 IonicContact OE2-NH1 4Å; E403-R427 PolarHBondContact OE2-NH1 3.39Å; L425-R427 VanDerWaalsContact C-N 3.26Å; L425-R427 HydrophobicContact CB-CG 4.16Å; L425-R427 VanDerWaalsContact CD1-CZ 3.45Å; L425-R427 PolarHBondContact O-N 2.88Å; R427-A431 WeakPolarHBondContact O-CB 3.39Å; R427-A431 PolarHBondContact O-N 3.09Å; R427-A431 VanDerWaalsContact O-N 3.09Å
428S88.4Confident82.8Confident36 Ų3674.5 Ų74.525%0.25238%0.375SS..Hα-helixtrans-73.8-41.4176.9-570000111L425 K426 A431 H432L425-S428 WeakPolarHBondContact O-CB 3.3Å; L425-S428 PolarHBondContact O-N 3.23Å; K426-S428 VanDerWaalsContact C-N 3.28Å; K426-S428 PolarHBondContact O-N 3.18Å; S428-A431 PolarHBondContact O-N 3.02Å; S428-H432 VanDerWaalsContact O-CB 3.26Å; S428-H432 WeakPolarHBondContact O-CB 3.34Å; S428-H432 PolarHBondContact O-N 3.11Å
429L87.4Confident82.5Confident37 Ų3775.2 Ų75.219%0.19438%0.377CS..Hα-helixtrans-59.6-46.1171.5174.662.7000111.2F414 C416 F423 L425 K426 A431 H432 G433F414-L429 HydrophobicContact CB-CB 3.99Å; F414-L429 HydrophobicContact CB-CD2 3.87Å; C416-L429 HydrophobicContact CB-CD1 3.72Å; F423-L429 HydrophobicContact CB-CB 4.35Å; F423-L429 HydrophobicContact CD2-CB 3.91Å; F423-L429 HydrophobicContact CD2-CD1 3.84Å; F423-L429 HydrophobicContact CD2-CG 4.49Å; F423-L429 HydrophobicContact CE2-CD1 4.05Å; F423-L429 HydrophobicContact CG-CB 4.32Å; L425-L429 PolarHBondContact O-N 3.22Å; L425-L429 VanDerWaalsContact O-N 3.14Å; K426-L429 PolarHBondContact O-N 2.9Å; L429-A431 VanDerWaalsContact C-N 3.35Å; L429-A431 PolarHBondContact O-N 2.94Å; L429-H432 CarbonylContact O-C 3.19Å; L429-H432 WeakPolarHBondContact O-CB 3.46Å; L429-H432 PolarHBondContact O-N 3.39Å; L429-H432 VanDerWaalsContact O-N 3.12Å; L429-G433 PolarHBondContact O-N 2.84Å
430K84.9Confident82Confident169 Ų16977.9 Ų77.974%0.73538%0.38SS*.Hα-helixtrans-59.8-44.2178.3-172.7175.6-177.2176.90112.2K426 H432 G433K426-K430 PolarHBondContact O-N 3.45Å; K430-H432 VanDerWaalsContact C-N 3.3Å; K430-G433 PolarHBondContact O-N 3.27Å
431A79.7Confident81.8Confident9 Ų975.3 Ų75.37%0.07437%0.37CS..Hα-helixtrans-70.3-28.5176.800000112.9R427 S428 L429 L434 W453R427-A431 WeakPolarHBondContact O-CB 3.39Å; R427-A431 PolarHBondContact O-N 3.09Å; R427-A431 VanDerWaalsContact O-N 3.09Å; S428-A431 PolarHBondContact O-N 3.02Å; L429-A431 VanDerWaalsContact C-N 3.35Å; L429-A431 PolarHBondContact O-N 2.94Å; A431-L434 WeakPolarHBondContact O-CB 3.1Å; A431-W453 HydrophobicContact CB-CD2 4.45Å; A431-W453 HydrophobicContact CB-CH2 3.25Å; A431-W453 HydrophobicContact CB-CZ2 3.14Å; A431-W453 HydrophobicContact CB-CZ3 3.96Å
432H82.5Confident81.6Confident10 Ų1072.3 Ų72.35%0.04636%0.357CS..Hα-helixtrans-73.3-37.9172.6166.269.8000112.4C416 C419 F423 S428 L429 K430 L434 Q435 H436C416-H432 WeakPolarHBondContact CB-NE2 3.13Å; C416-H432 PolarHBondContact SG-NE2 3.37Å; C416-H432 VanDerWaalsContact SG-NE2 3.43Å; C419-H432 PolarHBondContact SG-CE1 3.45Å; C419-H432 PolarHBondContact SG-NE2 3.25Å; F423-H432 HydrophobicContact CE1-CB 3.88Å; F423-H432 HydrophobicContact CE2-CB 3.71Å; F423-H432 AromaticContact CE2-CD2 3.21Å; F423-H432 WeakPolarHBondContact CE2-CD2 3.45Å; F423-H432 AromaticContact CE2-CG 3.43Å; F423-H432 VanDerWaalsContact CE2-CG 3.43Å; F423-H432 AromaticContact CE2-NE2 3.86Å; F423-H432 HydrophobicContact CZ-CB 3.33Å; F423-H432 AromaticContact CZ-CD2 3.41Å; F423-H432 VanDerWaalsContact CZ-CD2 3.41Å; F423-H432 WeakPolarHBondContact CZ-CD2 3.43Å; F423-H432 AromaticContact CZ-CG 3.12Å; F423-H432 AromaticContact CZ-ND1 3.6Å; F423-H432 AromaticContact CZ-NE2 3.96Å; S428-H432 VanDerWaalsContact O-CB 3.26Å; S428-H432 WeakPolarHBondContact O-CB 3.34Å; S428-H432 PolarHBondContact O-N 3.11Å; L429-H432 CarbonylContact O-C 3.19Å; L429-H432 WeakPolarHBondContact O-CB 3.46Å; L429-H432 PolarHBondContact O-N 3.39Å; L429-H432 VanDerWaalsContact O-N 3.12Å; K430-H432 VanDerWaalsContact C-N 3.3Å; H432-L434 PolarHBondContact O-N 3.39Å; H432-L434 VanDerWaalsContact O-N 3.14Å; H432-Q435 PolarHBondContact CE1-OE1 3.25Å; H432-Q435 PolarHBondContact ND1-OE1 3.11Å; H432-Q435 WeakPolarHBondContact O-CA 3.48Å; H432-Q435 WeakPolarHBondContact O-CB 3.42Å; H432-Q435 VanDerWaalsContact O-CG 3.27Å; H432-Q435 WeakPolarHBondContact O-CG 3.46Å; H432-Q435 PolarHBondContact O-N 3.05Å; H432-H436 AromaticContact CE1-NE2 3.87Å; H432-H436 AromaticContact NE2-NE2 3.53Å
433G80.9Confident81.2Confident21 Ų2176.4 Ų76.422%0.21637%0.371CS..Hα-helixtrans-57.9-26.8173.700000113L429 K430 Q435 H436 I437L429-G433 PolarHBondContact O-N 2.84Å; K430-G433 PolarHBondContact O-N 3.27Å; G433-Q435 PolarHBondContact O-N 3.23Å; G433-H436 WeakPolarHBondContact O-CB 3.44Å; G433-H436 PolarHBondContact O-N 3.23Å; G433-I437 PolarHBondContact O-N 3.41Å
434L79.5Confident80.8Confident45 Ų4574.3 Ų74.324%0.23636%0.362CS..Hα-helixtrans-65.4-17.3171.3-61.6175.1000113.5A431 H432 G438 K439 P441 F452A431-L434 WeakPolarHBondContact O-CB 3.1Å; H432-L434 PolarHBondContact O-N 3.39Å; H432-L434 VanDerWaalsContact O-N 3.14Å; L434-G438 PolarHBondContact O-N 3.15Å; L434-K439 PolarHBondContact O-N 3.06Å; L434-P441 HydrophobicContact CD1-CG 3.79Å; L434-F452 HydrophobicContact CB-CD1 3.94Å; L434-F452 HydrophobicContact CB-CE1 4.28Å
435Q72Confident80.3Confident93 Ų9374.5 Ų74.544%0.43538%0.376SS..Hα-helixtrans-70.2-38.3173.4-61.1-176.3-25.300111.4H432 G433 G438 F452H432-Q435 PolarHBondContact CE1-OE1 3.25Å; H432-Q435 PolarHBondContact ND1-OE1 3.11Å; H432-Q435 WeakPolarHBondContact O-CA 3.48Å; H432-Q435 WeakPolarHBondContact O-CB 3.42Å; H432-Q435 VanDerWaalsContact O-CG 3.27Å; H432-Q435 WeakPolarHBondContact O-CG 3.46Å; H432-Q435 PolarHBondContact O-N 3.05Å; G433-Q435 PolarHBondContact O-N 3.23Å; Q435-G438 PolarHBondContact O-N 2.9Å; Q435-F452 HydrophobicContact CB-CE1 4.34Å; Q435-F452 HydrophobicContact CB-CZ 4.28Å; Q435-F452 HydrophobicContact CG-CD1 4.24Å; Q435-F452 HydrophobicContact CG-CE1 3.65Å; Q435-F452 HydrophobicContact CG-CE2 3.94Å; Q435-F452 HydrophobicContact CG-CZ 3.5Å; Q435-F452 VanDerWaalsContact CG-CZ 3.5Å
436H76.1Confident79.6Confident64 Ų6478.1 Ų78.130%0.29639%0.392SS..Hα-helixtrans-67.5-43178.4-72.7-79.6000112.2C416 E418 C419 H432 G433 G438C416-H436 PolarHBondContact SG-NE2 3.19Å; E418-H436 WeakPolarHBondContact CB-CE1 3.29Å; E418-H436 WeakPolarHBondContact CB-ND1 3.21Å; E418-H436 IonicContact OE1-CG 3.79Å; E418-H436 WeakPolarHBondContact OE2-CB 3.47Å; E418-H436 IonicContact OE2-CD2 2.59Å; E418-H436 IonicContact OE2-CE1 3.1Å; E418-H436 IonicContact OE2-CG 2.8Å; E418-H436 IonicContact OE2-ND1 2.69Å; E418-H436 PolarHBondContact OE2-ND1 3.06Å; C419-H436 PolarHBondContact SG-NE2 3.1Å; C419-H436 VanDerWaalsContact SG-NE2 3.44Å; H432-H436 AromaticContact CE1-NE2 3.87Å; H432-H436 AromaticContact NE2-NE2 3.53Å; G433-H436 WeakPolarHBondContact O-CB 3.44Å; G433-H436 PolarHBondContact O-N 3.23Å; H436-G438 PolarHBondContact O-N 2.89Å
437I78.4Confident79.3Confident106 Ų10673.6 Ų73.654%0.54438%0.378SS..THydrogen-bonded Turntrans-73.5-7.9178.2-48.2167.2000111G433 K439G433-I437 PolarHBondContact O-N 3.41Å; I437-K439 HydrophobicContact CB-CB 4.47Å; I437-K439 HydrophobicContact CG2-CB 4.24Å; I437-K439 HydrophobicContact CG2-CD 3.65Å; I437-K439 HydrophobicContact CG2-CG 3.81Å; I437-K439 PolarHBondContact O-N 2.85Å
438G67.9Low78.8Confident52 Ų5271.8 Ų71.854%0.53639%0.386SS..  trans65.6-9-172.600000114.7L434 Q435 H436 R440L434-G438 PolarHBondContact O-N 3.15Å; Q435-G438 PolarHBondContact O-N 2.9Å; H436-G438 PolarHBondContact O-N 2.89Å; G438-R440 PolarHBondContact O-N 3.18Å; G438-R440 VanDerWaalsContact O-N 3.07Å
439K70.6Confident78.2Confident146 Ų14677.2 Ų77.264%0.63540%0.401SS*.  trans-71.5104-177.8-74.8-179.7-172.7-177.30110.4L434 I437 P441L434-K439 PolarHBondContact O-N 3.06Å; I437-K439 HydrophobicContact CB-CB 4.47Å; I437-K439 HydrophobicContact CG2-CB 4.24Å; I437-K439 HydrophobicContact CG2-CD 3.65Å; I437-K439 HydrophobicContact CG2-CG 3.81Å; I437-K439 PolarHBondContact O-N 2.85Å; K439-P441 VanDerWaalsContact O-CD 3.24Å; K439-P441 WeakPolarHBondContact O-CD 3.48Å
440R75Confident77.7Confident103 Ų10375.8 Ų75.839%0.38940%0.396SS..  trans-9395.9169.6-72.5166.4173.5-108.63.7109G438 F442 G450 F452G438-R440 PolarHBondContact O-N 3.18Å; G438-R440 VanDerWaalsContact O-N 3.07Å; R440-F442 PolarHBondContact O-N 2.93Å; R440-F442 VanDerWaalsContact O-N 3.1Å; R440-G450 VanDerWaalsContact CB-CA 3.48Å; R440-G450 WeakPolarHBondContact CD-O 3.44Å; R440-G450 PolarHBondContact NH1-O 3.22Å; R440-F452 HydrophobicContact CG-CD1 4.36Å; R440-F452 HydrophobicContact CG-CE1 3.79Å; R440-F452 HydrophobicContact CG-CZ 3.85Å
441P76.1Confident77.5Confident75 Ų7569.1 Ų69.149%0.48737%0.367SS..SBendtrans-68.5-17.5-166.2-17.632.4000114L434 K439L434-P441 HydrophobicContact CD1-CG 3.79Å; K439-P441 VanDerWaalsContact O-CD 3.24Å; K439-P441 WeakPolarHBondContact O-CD 3.48Å
442F80.9Confident77.2Confident53 Ų5370.5 Ų70.523%0.23237%0.371CS..EExtended strand (participates in β ladder)trans-110.488.5-178.2-54.1-73.9000109.4R440 G450 F451 F452 W453 R454 M457R440-F442 PolarHBondContact O-N 2.93Å; R440-F442 VanDerWaalsContact O-N 3.1Å; F442-G450 CarbonylContact O-C 3.54Å; F442-F451 HydrophobicContact CB-CB 4.37Å; F442-F451 WeakPolarHBondContact CD2-O 3.34Å; F442-F451 PolarHBondContact N-O 3.03Å; F442-F451 PolarHBondContact O-N 3.44Å; F442-F452 WeakPolarHBondContact CE2-O 3.43Å; F442-W453 VanDerWaalsContact CD2-C 3.45Å; F442-R454 HydrophobicContact CD1-CB 3.8Å; F442-R454 HydrophobicContact CD1-CG 4.24Å; F442-R454 VanDerWaalsContact CD2-N 3.35Å; F442-R454 HydrophobicContact CE1-CB 3.71Å; F442-R454 HydrophobicContact CE1-CG 4.31Å; F442-R454 HydrophobicContact CE2-CB 4.43Å; F442-R454 HydrophobicContact CG-CB 4.22Å; F442-R454 HydrophobicContact CZ-CB 4.03Å; F442-M457 HydrophobicContact CB-CB 3.89Å; F442-M457 HydrophobicContact CB-CG 4.24Å
443Q79.5Confident77Confident134 Ų13475.7 Ų75.763%0.62639%0.39SS*.EExtended strand (participates in β ladder)trans-79.2140.5174.1-66.1175.5-3.600110.6
444C82.4Confident76.9Confident1 Ų181.1 Ų81.11%0.00740%0.404CS..  trans-73.4125.9167-172.40000108.5E446 S448 R449 F451 H464C444-E446 PolarHBondContact O-N 2.93Å; C444-S448 WeakPolarHBondContact O-CA 3.47Å; C444-S448 PolarHBondContact O-N 3.23Å; C444-R449 WeakPolarHBondContact CB-O 3.12Å; C444-R449 PolarHBondContact N-O 3.35Å; C444-F451 HydrophobicContact CB-CE2 4.35Å; C444-H464 PolarHBondContact SG-CD2 3.26Å; C444-H464 PolarHBondContact SG-NE2 3.17Å; C444-H464 VanDerWaalsContact SG-NE2 3.39Å
445P80Confident76.9Confident99 Ų9984.3 Ų84.364%0.64342%0.421SS*.THydrogen-bonded Turntrans-65.3-23.917825.9-33.2000113.2Q461P445-Q461 VanDerWaalsContact CD-NE2 3.3Å
446E74.7Confident77.4Confident106 Ų10681.5 Ų81.550%0.49541%0.414SS..THydrogen-bonded Turntrans-92.8-21.5-171.7-67.5160.6-105.700114.2C444 H464C444-E446 PolarHBondContact O-N 2.93Å; E446-H464 HydrophobicContact CB-CB 4.36Å; E446-H464 WeakPolarHBondContact OE2-CB 3.27Å; E446-H464 IonicContact OE2-CD2 3.98Å; E446-H464 IonicContact OE2-CG 3.88Å
447C81.8Confident77.7Confident56 Ų5679.3 Ų79.338%0.37840%0.404SS..THydrogen-bonded Turntrans-139.811.3176.270.50000114.6R449 H460 H464C447-R449 PolarHBondContact O-N 2.88Å; C447-R449 WeakPolarHBondContact SG-CB 3.46Å; C447-H460 PolarHBondContact SG-NE2 2.99Å; C447-H464 VanDerWaalsContact CB-CE1 3.45Å; C447-H464 WeakPolarHBondContact CB-CE1 3.25Å; C447-H464 PolarHBondContact SG-CE1 3.27Å; C447-H464 PolarHBondContact SG-NE2 3.15Å
448S75.4Confident77.9Confident93 Ų9381 Ų8165%0.6540%0.404SS*.  trans57.57.5-178.1-55.90000115.2C444 G450C444-S448 WeakPolarHBondContact O-CA 3.47Å; C444-S448 PolarHBondContact O-N 3.23Å; S448-G450 PolarHBondContact O-N 3.46Å
449R77.1Confident78.4Confident149 Ų14979 Ų7956%0.56238%0.382SS*.  trans-66.8118.6178.5-170.3168.5-173.988.9-2.8110.1C444 C447 F451C444-R449 WeakPolarHBondContact CB-O 3.12Å; C444-R449 PolarHBondContact N-O 3.35Å; C447-R449 PolarHBondContact O-N 2.88Å; C447-R449 WeakPolarHBondContact SG-CB 3.46Å; R449-F451 HydrophobicContact CB-CE2 4.12Å; R449-F451 HydrophobicContact CB-CZ 4.42Å; R449-F451 HydrophobicContact CG-CE2 4.01Å; R449-F451 HydrophobicContact CG-CZ 3.94Å; R449-F451 VanDerWaalsContact O-CD2 3.28Å; R449-F451 WeakPolarHBondContact O-CD2 3.4Å; R449-F451 WeakPolarHBondContact O-CE2 3.48Å
450G76.1Confident78.8Confident8 Ų873.3 Ų73.38%0.08236%0.358CS..EExtended strand (participates in β ladder)trans-79148.6177.600000113.7R440 F442 S448R440-G450 VanDerWaalsContact CB-CA 3.48Å; R440-G450 WeakPolarHBondContact CD-O 3.44Å; R440-G450 PolarHBondContact NH1-O 3.22Å; F442-G450 CarbonylContact O-C 3.54Å; S448-G450 PolarHBondContact O-N 3.46Å
451F79.8Confident79Confident29 Ų2970.7 Ų70.713%0.12735%0.35CS..EExtended strand (participates in β ladder)trans-131.4153.1172.5-60.3-95.8000111.2F442 C444 R449 A456 M457 H460F442-F451 HydrophobicContact CB-CB 4.37Å; F442-F451 WeakPolarHBondContact CD2-O 3.34Å; F442-F451 PolarHBondContact N-O 3.03Å; F442-F451 PolarHBondContact O-N 3.44Å; C444-F451 HydrophobicContact CB-CE2 4.35Å; R449-F451 HydrophobicContact CB-CE2 4.12Å; R449-F451 HydrophobicContact CB-CZ 4.42Å; R449-F451 HydrophobicContact CG-CE2 4.01Å; R449-F451 HydrophobicContact CG-CZ 3.94Å; R449-F451 VanDerWaalsContact O-CD2 3.28Å; R449-F451 WeakPolarHBondContact O-CD2 3.4Å; R449-F451 WeakPolarHBondContact O-CE2 3.48Å; F451-A456 HydrophobicContact CB-CB 4.38Å; F451-A456 HydrophobicContact CD1-CB 3.97Å; F451-A456 HydrophobicContact CG-CB 4.49Å; F451-M457 HydrophobicContact CB-CB 3.89Å; F451-M457 VanDerWaalsContact CD2-CA 3.48Å; F451-M457 HydrophobicContact CD2-CB 3.51Å; F451-M457 HydrophobicContact CD2-CG 3.74Å; F451-M457 HydrophobicContact CE2-CB 4.34Å; F451-M457 HydrophobicContact CE2-CG 4.31Å; F451-M457 HydrophobicContact CG-CB 3.8Å; F451-H460 HydrophobicContact CE1-CB 3.72Å; F451-H460 HydrophobicContact CE2-CB 3.86Å; F451-H460 AromaticContact CE2-CD2 3.25Å; F451-H460 WeakPolarHBondContact CE2-CD2 3.05Å; F451-H460 AromaticContact CE2-CG 3.64Å; F451-H460 AromaticContact CE2-NE2 3.9Å; F451-H460 HydrophobicContact CZ-CB 3.25Å; F451-H460 AromaticContact CZ-CD2 3.27Å; F451-H460 WeakPolarHBondContact CZ-CD2 3.37Å; F451-H460 AromaticContact CZ-CG 3.13Å; F451-H460 AromaticContact CZ-ND1 3.75Å; F451-H460 AromaticContact CZ-NE2 3.86Å
452F74.9Confident79.1Confident37 Ų3770.6 Ų70.616%0.16234%0.34CS..SBendtrans-79.9-19.7175.5-56.2-70.7000113.1L434 Q435 R440 F442L434-F452 HydrophobicContact CB-CD1 3.94Å; L434-F452 HydrophobicContact CB-CE1 4.28Å; Q435-F452 HydrophobicContact CB-CE1 4.34Å; Q435-F452 HydrophobicContact CB-CZ 4.28Å; Q435-F452 HydrophobicContact CG-CD1 4.24Å; Q435-F452 HydrophobicContact CG-CE1 3.65Å; Q435-F452 HydrophobicContact CG-CE2 3.94Å; Q435-F452 HydrophobicContact CG-CZ 3.5Å; Q435-F452 VanDerWaalsContact CG-CZ 3.5Å; R440-F452 HydrophobicContact CG-CD1 4.36Å; R440-F452 HydrophobicContact CG-CE1 3.79Å; R440-F452 HydrophobicContact CG-CZ 3.85Å; F442-F452 WeakPolarHBondContact CE2-O 3.43Å
453W78.7Confident78.6Confident120 Ų12073.2 Ų73.246%0.45536%0.355SS..SBendtrans-130.6136.1-178.8-51.4102.7000111.7A431 F442 N455 A456 M457A431-W453 HydrophobicContact CB-CD2 4.45Å; A431-W453 HydrophobicContact CB-CH2 3.25Å; A431-W453 HydrophobicContact CB-CZ2 3.14Å; A431-W453 HydrophobicContact CB-CZ3 3.96Å; F442-W453 VanDerWaalsContact CD2-C 3.45Å; W453-N455 VanDerWaalsContact C-N 3.3Å; W453-N455 WeakPolarHBondContact CB-OD1 3.48Å; W453-N455 PolarHBondContact O-N 3.1Å; W453-A456 HydrophobicContact CB-CB 4.13Å; W453-A456 WeakPolarHBondContact O-CB 3.49Å; W453-A456 PolarHBondContact O-N 3.08Å; W453-M457 PolarHBondContact O-N 2.69Å
454R77.6Confident78.4Confident135 Ų13569.9 Ų69.951%0.50934%0.34SS..Hα-helixtrans-57-40.4178.3-174.2-179-70.6-89.16.6113.1F442 A456 M457 R458F442-R454 HydrophobicContact CD1-CB 3.8Å; F442-R454 HydrophobicContact CD1-CG 4.24Å; F442-R454 VanDerWaalsContact CD2-N 3.35Å; F442-R454 HydrophobicContact CE1-CB 3.71Å; F442-R454 HydrophobicContact CE1-CG 4.31Å; F442-R454 HydrophobicContact CE2-CB 4.43Å; F442-R454 HydrophobicContact CG-CB 4.22Å; F442-R454 HydrophobicContact CZ-CB 4.03Å; R454-A456 VanDerWaalsContact C-N 3.32Å; R454-M457 PolarHBondContact O-N 2.59Å; R454-R458 WeakPolarHBondContact O-CG 3.15Å; R454-R458 PolarHBondContact O-N 3.43Å
455N80.4Confident77.7Confident111 Ų11172.3 Ų72.359%0.59436%0.357SS*.Hα-helixtrans-70.8-26.7178.362.8-37.3000112.8W453 A459W453-N455 VanDerWaalsContact C-N 3.3Å; W453-N455 WeakPolarHBondContact CB-OD1 3.48Å; W453-N455 PolarHBondContact O-N 3.1Å; N455-A459 VanDerWaalsContact O-CB 3.26Å; N455-A459 WeakPolarHBondContact O-CB 3.35Å; N455-A459 PolarHBondContact O-N 2.85Å
456A81.2Confident76.8Confident34 Ų3475.9 Ų75.928%0.28137%0.365SS..Hα-helixtrans-71.9-44.3171.700000110.8F451 W453 R454 A459 H460F451-A456 HydrophobicContact CB-CB 4.38Å; F451-A456 HydrophobicContact CD1-CB 3.97Å; F451-A456 HydrophobicContact CG-CB 4.49Å; W453-A456 HydrophobicContact CB-CB 4.13Å; W453-A456 WeakPolarHBondContact O-CB 3.49Å; W453-A456 PolarHBondContact O-N 3.08Å; R454-A456 VanDerWaalsContact C-N 3.32Å; A456-A459 PolarHBondContact O-N 3.04Å; A456-H460 PolarHBondContact O-N 3.37Å
457M84.1Confident76.4Confident18 Ų1877.2 Ų77.29%0.08937%0.371CS..Hα-helixtrans-58.7-51.3172.7-177.4-84.7-76.900111.4F442 F451 W453 R454 A459 H460 Q461F442-M457 HydrophobicContact CB-CB 3.89Å; F442-M457 HydrophobicContact CB-CG 4.24Å; F451-M457 HydrophobicContact CB-CB 3.89Å; F451-M457 VanDerWaalsContact CD2-CA 3.48Å; F451-M457 HydrophobicContact CD2-CB 3.51Å; F451-M457 HydrophobicContact CD2-CG 3.74Å; F451-M457 HydrophobicContact CE2-CB 4.34Å; F451-M457 HydrophobicContact CE2-CG 4.31Å; F451-M457 HydrophobicContact CG-CB 3.8Å; W453-M457 PolarHBondContact O-N 2.69Å; R454-M457 PolarHBondContact O-N 2.59Å; M457-A459 PolarHBondContact O-N 2.82Å; M457-H460 CarbonylContact O-C 3.49Å; M457-H460 WeakPolarHBondContact O-CA 2.71Å; M457-H460 WeakPolarHBondContact O-CB 3.28Å; M457-H460 PolarHBondContact O-N 3.02Å; M457-Q461 PolarHBondContact O-N 3.47Å; M457-Q461 HydrophobicContact SD-CG 3.7Å; M457-Q461 PolarHBondContact SD-OE1 3.5Å
458R81.4Confident76Confident143 Ų14379.5 Ų79.554%0.5438%0.375SS..Hα-helixtrans-58.9-34.6176.1-74.6-177.3-177-118.54.4113.3R454 H460 R462R454-R458 WeakPolarHBondContact O-CG 3.15Å; R454-R458 PolarHBondContact O-N 3.43Å; R458-H460 VanDerWaalsContact C-N 3.31Å; R458-R462 PolarHBondContact O-NH1 2.72Å
459A77.7Confident76.2Confident10 Ų1077.8 Ų77.88%0.08336%0.361CS..Hα-helixtrans-72.1-28.517600000113N455 A456 M457N455-A459 VanDerWaalsContact O-CB 3.26Å; N455-A459 WeakPolarHBondContact O-CB 3.35Å; N455-A459 PolarHBondContact O-N 2.85Å; A456-A459 PolarHBondContact O-N 3.04Å; M457-A459 PolarHBondContact O-N 2.82Å
460H80.5Confident76.5Confident26 Ų2673.8 Ų73.812%0.1235%0.348CS..Hα-helixtrans-77.5-37.1172.9161.978.3000112.5C447 F451 A456 M457 R458 R462 L463 H464C447-H460 PolarHBondContact SG-NE2 2.99Å; F451-H460 HydrophobicContact CE1-CB 3.72Å; F451-H460 HydrophobicContact CE2-CB 3.86Å; F451-H460 AromaticContact CE2-CD2 3.25Å; F451-H460 WeakPolarHBondContact CE2-CD2 3.05Å; F451-H460 AromaticContact CE2-CG 3.64Å; F451-H460 AromaticContact CE2-NE2 3.9Å; F451-H460 HydrophobicContact CZ-CB 3.25Å; F451-H460 AromaticContact CZ-CD2 3.27Å; F451-H460 WeakPolarHBondContact CZ-CD2 3.37Å; F451-H460 AromaticContact CZ-CG 3.13Å; F451-H460 AromaticContact CZ-ND1 3.75Å; F451-H460 AromaticContact CZ-NE2 3.86Å; A456-H460 PolarHBondContact O-N 3.37Å; M457-H460 CarbonylContact O-C 3.49Å; M457-H460 WeakPolarHBondContact O-CA 2.71Å; M457-H460 WeakPolarHBondContact O-CB 3.28Å; M457-H460 PolarHBondContact O-N 3.02Å; R458-H460 VanDerWaalsContact C-N 3.31Å; H460-R462 PolarHBondContact O-N 3.23Å; H460-R462 VanDerWaalsContact O-N 3.12Å; H460-L463 WeakPolarHBondContact O-CA 3.26Å; H460-L463 WeakPolarHBondContact O-CB 3.39Å; H460-L463 PolarHBondContact O-N 3.33Å; H460-H464 AromaticContact CD2-NE2 4Å; H460-H464 AromaticContact CE1-NE2 3.55Å; H460-H464 AromaticContact NE2-CD2 3.98Å; H460-H464 AromaticContact NE2-NE2 3.19Å; H460-H464 PolarHBondContact NE2-NE2 3.39Å; H460-H464 VanDerWaalsContact NE2-NE2 3.19Å
461Q79Confident76.9Confident47 Ų4776.4 Ų76.422%0.2236%0.364CS..Hα-helixtrans-55.6-30.3174.3-72.5-176.4-64.100112.9P445 M457 L463 H464 S465P445-Q461 VanDerWaalsContact CD-NE2 3.3Å; M457-Q461 PolarHBondContact O-N 3.47Å; M457-Q461 HydrophobicContact SD-CG 3.7Å; M457-Q461 PolarHBondContact SD-OE1 3.5Å; Q461-L463 PolarHBondContact O-N 3.5Å; Q461-L463 VanDerWaalsContact O-N 3.15Å; Q461-H464 PolarHBondContact O-N 3.02Å; Q461-H464 VanDerWaalsContact O-N 3.12Å; Q461-S465 PolarHBondContact O-N 3.16Å; Q461-S465 PolarHBondContact O-OG 3.06Å
462R76.9Confident77.1Confident73 Ų7375.2 Ų75.228%0.27536%0.359SS..Hα-helixtrans-65.3-10.3172.4-67.3-166.5-66.6-868.4114.8R458 H460 S465 T480R458-R462 PolarHBondContact O-NH1 2.72Å; H460-R462 PolarHBondContact O-N 3.23Å; H460-R462 VanDerWaalsContact O-N 3.12Å; R462-S465 WeakPolarHBondContact CA-OG 3.15Å; R462-T480 HydrophobicContact CB-CG2 4.49Å; R462-T480 PolarHBondContact NE-O 3.18Å
463L70.7Confident77.6Confident108 Ų10878.6 Ų78.657%0.56539%0.394SS*.Hα-helixtrans-84.4-32.5172.7-61.8168.9000111.5H460 Q461 T480H460-L463 WeakPolarHBondContact O-CA 3.26Å; H460-L463 WeakPolarHBondContact O-CB 3.39Å; H460-L463 PolarHBondContact O-N 3.33Å; Q461-L463 PolarHBondContact O-N 3.5Å; Q461-L463 VanDerWaalsContact O-N 3.15Å; L463-T480 HydrophobicContact CD2-CG2 3.94Å
464H75.3Confident77.7Confident65 Ų6579.5 Ų79.530%0.30140%0.403SS..Hα-helixtrans-74.9-38.2176.3-65.9-63.4000112.3C444 E446 C447 H460 Q461 E466C444-H464 PolarHBondContact SG-CD2 3.26Å; C444-H464 PolarHBondContact SG-NE2 3.17Å; C444-H464 VanDerWaalsContact SG-NE2 3.39Å; E446-H464 HydrophobicContact CB-CB 4.36Å; E446-H464 WeakPolarHBondContact OE2-CB 3.27Å; E446-H464 IonicContact OE2-CD2 3.98Å; E446-H464 IonicContact OE2-CG 3.88Å; C447-H464 VanDerWaalsContact CB-CE1 3.45Å; C447-H464 WeakPolarHBondContact CB-CE1 3.25Å; C447-H464 PolarHBondContact SG-CE1 3.27Å; C447-H464 PolarHBondContact SG-NE2 3.15Å; H460-H464 AromaticContact CD2-NE2 4Å; H460-H464 AromaticContact CE1-NE2 3.55Å; H460-H464 AromaticContact NE2-CD2 3.98Å; H460-H464 AromaticContact NE2-NE2 3.19Å; H460-H464 PolarHBondContact NE2-NE2 3.39Å; H460-H464 VanDerWaalsContact NE2-NE2 3.19Å; Q461-H464 PolarHBondContact O-N 3.02Å; Q461-H464 VanDerWaalsContact O-N 3.12Å; H464-E466 PolarHBondContact O-N 3.01Å
465S68.7Low78Confident52 Ų5275.5 Ų75.536%0.36440%0.395SS..THydrogen-bonded Turntrans-71.2-0.3-176.324.30000113.8Q461 R462 Q467Q461-S465 PolarHBondContact O-N 3.16Å; Q461-S465 PolarHBondContact O-OG 3.06Å; R462-S465 WeakPolarHBondContact CA-OG 3.15Å; S465-Q467 WeakPolarHBondContact O-CG 3.28Å; S465-Q467 PolarHBondContact O-N 2.93Å
466E61.1Low78.1Confident173 Ų17372.6 Ų72.681%0.80839%0.392SS*.  trans47.3-3.4-165.6-63.5-146.8141.400115.8H464 K468H464-E466 PolarHBondContact O-N 3.01Å; E466-K468 PolarHBondContact O-N 2.91Å
467Q65.5Low78.2Confident134 Ų13477.3 Ų77.363%0.62641%0.406SS*.  trans-70.597.1179-73.8-176.516.200107.9S465 P469S465-Q467 WeakPolarHBondContact O-CG 3.28Å; S465-Q467 PolarHBondContact O-N 2.93Å; Q467-P469 WeakPolarHBondContact O-CD 3.42Å
468K74.6Confident78.1Confident105 Ų10583 Ų8346%0.45743%0.426SS..  trans-92.991.2162.9-72.9158.5171.1175.30107.1E466 F470 R478 F479 T480E466-K468 PolarHBondContact O-N 2.91Å; K468-F470 PolarHBondContact O-N 3.43Å; K468-R478 HydrophobicContact CB-CB 3.33Å; K468-R478 HydrophobicContact CD-CB 4.09Å; K468-R478 VanDerWaalsContact CD-O 3.32Å; K468-R478 WeakPolarHBondContact CD-O 3.39Å; K468-R478 HydrophobicContact CG-CB 4.3Å; K468-R478 PolarHBondContact O-NE 3.46Å; K468-R478 PolarHBondContact O-NH2 3.16Å; K468-F479 CarbonylContact C-O 3.6Å; K468-F479 VanDerWaalsContact C-O 3.28Å; K468-F479 WeakPolarHBondContact CA-O 3.39Å; K468-T480 HydrophobicContact CG-CG2 3.8Å
469P78Confident78.1Confident57 Ų5778.1 Ų78.137%0.3741%0.409SS..  trans-75.3-10.8-168.5-15.534.1000112.9Q467 P471 F479Q467-P469 WeakPolarHBondContact O-CD 3.42Å; P469-P471 WeakPolarHBondContact O-CD 3.5Å; P469-F479 WeakPolarHBondContact CD-O 3.28Å
470F84Confident78.3Confident65 Ų6578.8 Ų78.829%0.28541%0.412SS..EExtended strand (participates in β ladder)trans-109.885.3-172.1-53.8-73.5000110.3K468 R478 F479 P482 L485K468-F470 PolarHBondContact O-N 3.43Å; F470-R478 CarbonylContact O-C 3.54Å; F470-R478 WeakPolarHBondContact O-CA 3.49Å; F470-F479 HydrophobicContact CB-CB 4.37Å; F470-F479 WeakPolarHBondContact CD2-O 3.46Å; F470-F479 PolarHBondContact N-O 3.04Å; F470-F479 VanDerWaalsContact N-O 3.16Å; F470-F479 PolarHBondContact O-N 3.31Å; F470-P482 HydrophobicContact CD1-CG 4.09Å; F470-P482 HydrophobicContact CD2-CG 4.41Å; F470-P482 HydrophobicContact CE1-CG 3.62Å; F470-P482 VanDerWaalsContact CE2-CD 3.49Å; F470-P482 HydrophobicContact CE2-CG 3.99Å; F470-P482 HydrophobicContact CG-CG 4.48Å; F470-P482 HydrophobicContact CZ-CG 3.57Å; F470-L485 HydrophobicContact CB-CB 4.17Å; F470-L485 HydrophobicContact CB-CD2 3.86Å
471P84.8Confident78.3Confident63 Ų6382.2 Ų82.241%0.40942%0.424SS..EExtended strand (participates in β ladder)trans-69.1146.1172.430.3-34.6000111.1P469 R478 L485P469-P471 WeakPolarHBondContact O-CD 3.5Å; P471-R478 HydrophobicContact CB-CG 4.15Å; P471-L485 WeakPolarHBondContact O-CD2 3.19Å
472C84.9Confident78.4Confident4 Ų483.6 Ų83.63%0.02744%0.437CS..  trans-81.3126.7163.41790000109.2E474 G476 K477 F479 L485 H488 H492C472-E474 VanDerWaalsContact C-N 3.26Å; C472-E474 PolarHBondContact O-N 3.38Å; C472-G476 VanDerWaalsContact O-CA 3.26Å; C472-G476 WeakPolarHBondContact O-CA 3.37Å; C472-G476 PolarHBondContact O-N 3.37Å; C472-K477 WeakPolarHBondContact CB-O 3.2Å; C472-K477 PolarHBondContact N-O 3.25Å; C472-F479 HydrophobicContact CB-CE2 4.25Å; C472-L485 HydrophobicContact CB-CD1 3.69Å; C472-H488 PolarHBondContact SG-NE2 3.34Å; C472-H488 VanDerWaalsContact SG-NE2 3.45Å; C472-H492 VanDerWaalsContact SG-CD2 3.58Å; C472-H492 PolarHBondContact SG-NE2 3.24Å
473A84.5Confident78.7Confident108 Ų10883.4 Ų83.489%0.89345%0.447SS*.THydrogen-bonded Turntrans-60.9-35179.700000112.7
474E79.8Confident79.3Confident138 Ų13884.1 Ų84.165%0.64545%0.445SS*.THydrogen-bonded Turntrans-88.7-28.9-170.9-65.6172.5-12800114.5C472 H492C472-E474 VanDerWaalsContact C-N 3.26Å; C472-E474 PolarHBondContact O-N 3.38Å; E474-H492 IonicContact OE1-CD2 3.95Å; E474-H492 WeakPolarHBondContact OE2-CB 3.48Å; E474-H492 IonicContact OE2-CD2 2.63Å; E474-H492 PolarHBondContact OE2-CD2 3.3Å; E474-H492 IonicContact OE2-CG 3.84Å
475C85Confident79.7Confident52 Ų5282.5 Ų82.535%0.35144%0.439SS..THydrogen-bonded Turntrans-127.85.6-179.7740000114.8K477 H488C475-K477 PolarHBondContact O-N 2.99Å; C475-K477 VanDerWaalsContact SG-CG 3.58Å; C475-H488 VanDerWaalsContact SG-CE1 3.56Å; C475-H488 PolarHBondContact SG-NE2 2.8Å
476G83.2Confident80.4Confident50 Ų5082.6 Ų82.652%0.51544%0.443SS..  trans68.8-9.1179.800000115.7C472 R478C472-G476 VanDerWaalsContact O-CA 3.26Å; C472-G476 WeakPolarHBondContact O-CA 3.37Å; C472-G476 PolarHBondContact O-N 3.37Å; G476-R478 WeakPolarHBondContact O-CG 3.4Å; G476-R478 PolarHBondContact O-N 3.33Å
477K82.7Confident81.3Confident132 Ų13275.6 Ų75.657%0.57441%0.413SS*.  trans-59.7126.1-179.5-71.2178-174.7170.90110.5C472 C475 F479C472-K477 WeakPolarHBondContact CB-O 3.2Å; C472-K477 PolarHBondContact N-O 3.25Å; C475-K477 PolarHBondContact O-N 2.99Å; C475-K477 VanDerWaalsContact SG-CG 3.58Å; K477-F479 HydrophobicContact CB-CE2 3.94Å; K477-F479 HydrophobicContact CB-CZ 4.04Å; K477-F479 WeakPolarHBondContact O-CD2 3.44Å; K477-F479 WeakPolarHBondContact O-CE2 3.45Å
478R81.3Confident82Confident138 Ų13870.4 Ų70.452%0.52139%0.388SS..EExtended strand (participates in β ladder)trans-96.9141.5-177.6-51.1-175.768.5123.6-2.4111.7K468 F470 P471 G476K468-R478 HydrophobicContact CB-CB 3.33Å; K468-R478 HydrophobicContact CD-CB 4.09Å; K468-R478 VanDerWaalsContact CD-O 3.32Å; K468-R478 WeakPolarHBondContact CD-O 3.39Å; K468-R478 HydrophobicContact CG-CB 4.3Å; K468-R478 PolarHBondContact O-NE 3.46Å; K468-R478 PolarHBondContact O-NH2 3.16Å; F470-R478 CarbonylContact O-C 3.54Å; F470-R478 WeakPolarHBondContact O-CA 3.49Å; P471-R478 HydrophobicContact CB-CG 4.15Å; G476-R478 WeakPolarHBondContact O-CG 3.4Å; G476-R478 PolarHBondContact O-N 3.33Å
479F81.8Confident82.4Confident41 Ų4167.7 Ų67.718%0.1838%0.381CS..EExtended strand (participates in β ladder)trans-122.3153.2-179.5-60.2-88.7000112K468 P469 F470 C472 K477 K484 L485 H488K468-F479 CarbonylContact C-O 3.6Å; K468-F479 VanDerWaalsContact C-O 3.28Å; K468-F479 WeakPolarHBondContact CA-O 3.39Å; P469-F479 WeakPolarHBondContact CD-O 3.28Å; F470-F479 HydrophobicContact CB-CB 4.37Å; F470-F479 WeakPolarHBondContact CD2-O 3.46Å; F470-F479 PolarHBondContact N-O 3.04Å; F470-F479 VanDerWaalsContact N-O 3.16Å; F470-F479 PolarHBondContact O-N 3.31Å; C472-F479 HydrophobicContact CB-CE2 4.25Å; K477-F479 HydrophobicContact CB-CE2 3.94Å; K477-F479 HydrophobicContact CB-CZ 4.04Å; K477-F479 WeakPolarHBondContact O-CD2 3.44Å; K477-F479 WeakPolarHBondContact O-CE2 3.45Å; F479-K484 HydrophobicContact CB-CB 4.27Å; F479-K484 HydrophobicContact CD1-CB 4.03Å; F479-K484 HydrophobicContact CG-CB 4.45Å; F479-L485 HydrophobicContact CB-CB 4.15Å; F479-L485 HydrophobicContact CD2-CB 3.88Å; F479-L485 HydrophobicContact CD2-CD1 3.64Å; F479-L485 HydrophobicContact CD2-CG 4.36Å; F479-L485 HydrophobicContact CE2-CD1 3.89Å; F479-L485 HydrophobicContact CG-CB 4.15Å; F479-H488 HydrophobicContact CE1-CB 3.74Å; F479-H488 AromaticContact CE1-CG 3.95Å; F479-H488 HydrophobicContact CE2-CB 3.82Å; F479-H488 AromaticContact CE2-CD2 3.21Å; F479-H488 WeakPolarHBondContact CE2-CD2 3.38Å; F479-H488 AromaticContact CE2-CG 3.5Å; F479-H488 AromaticContact CE2-NE2 3.87Å; F479-H488 HydrophobicContact CZ-CB 3.33Å; F479-H488 AromaticContact CZ-CD2 3.3Å; F479-H488 WeakPolarHBondContact CZ-CD2 3.41Å; F479-H488 AromaticContact CZ-CG 3.07Å; F479-H488 AromaticContact CZ-ND1 3.61Å; F479-H488 AromaticContact CZ-NE2 3.87Å
480T81Confident82.4Confident24 Ų2469.2 Ų69.215%0.14738%0.379CS..SBendtrans-84.9-10178.656.80000114R462 L463 K468R462-T480 HydrophobicContact CB-CG2 4.49Å; R462-T480 PolarHBondContact NE-O 3.18Å; L463-T480 HydrophobicContact CD2-CG2 3.94Å; K468-T480 HydrophobicContact CG-CG2 3.8Å
481R81Confident81.9Confident97 Ų9769.8 Ų69.837%0.36639%0.388SS..SBendtrans-144141.7-177.3-60.7177.867.3116.70.7111S483 K484 L485R481-S483 VanDerWaalsContact C-N 3.26Å; R481-S483 PolarHBondContact O-N 3.05Å; R481-K484 HydrophobicContact CB-CB 4.39Å; R481-K484 HydrophobicContact CB-CG 4.13Å; R481-K484 PolarHBondContact O-N 3.1Å; R481-L485 PolarHBondContact O-N 3.2Å
482P82.2Confident81.6Confident76 Ų7669.5 Ų69.549%0.49438%0.381SS..Hα-helixtrans-57.9-39.4175.2-2231.3000112.3F470 K484 L485 A486F470-P482 HydrophobicContact CD1-CG 4.09Å; F470-P482 HydrophobicContact CD2-CG 4.41Å; F470-P482 HydrophobicContact CE1-CG 3.62Å; F470-P482 VanDerWaalsContact CE2-CD 3.49Å; F470-P482 HydrophobicContact CE2-CG 3.99Å; F470-P482 HydrophobicContact CG-CG 4.48Å; F470-P482 HydrophobicContact CZ-CG 3.57Å; P482-K484 PolarHBondContact O-N 2.75Å; P482-L485 PolarHBondContact O-N 2.71Å; P482-A486 WeakPolarHBondContact O-CB 3.18Å; P482-A486 PolarHBondContact O-N 2.91Å
483S82.8Confident81.1Confident70 Ų7072 Ų7249%0.4939%0.394SS..Hα-helixtrans-63.1-25.8178.164.80000113.7R481 C487R481-S483 VanDerWaalsContact C-N 3.26Å; R481-S483 PolarHBondContact O-N 3.05Å; S483-C487 WeakPolarHBondContact O-CB 3.2Å; S483-C487 PolarHBondContact O-N 2.98Å
484K82.3Confident80.1Confident122 Ų12276.6 Ų76.653%0.5339%0.388SS..Hα-helixtrans-83.5-38.5177.2-68.5-64.9-174.6179.10111F479 R481 P482 C487 H488F479-K484 HydrophobicContact CB-CB 4.27Å; F479-K484 HydrophobicContact CD1-CB 4.03Å; F479-K484 HydrophobicContact CG-CB 4.45Å; R481-K484 HydrophobicContact CB-CB 4.39Å; R481-K484 HydrophobicContact CB-CG 4.13Å; R481-K484 PolarHBondContact O-N 3.1Å; P482-K484 PolarHBondContact O-N 2.75Å; K484-C487 PolarHBondContact O-N 2.98Å; K484-H488 WeakPolarHBondContact O-CB 3.34Å; K484-H488 PolarHBondContact O-N 2.7Å
485L84.2Confident79.1Confident32 Ų3278.5 Ų78.517%0.16840%0.397CS..Hα-helixtrans-60.6-52169.2174.160.9000110.9F470 P471 C472 F479 R481 P482 C487 H488 T489F470-L485 HydrophobicContact CB-CB 4.17Å; F470-L485 HydrophobicContact CB-CD2 3.86Å; P471-L485 WeakPolarHBondContact O-CD2 3.19Å; C472-L485 HydrophobicContact CB-CD1 3.69Å; F479-L485 HydrophobicContact CB-CB 4.15Å; F479-L485 HydrophobicContact CD2-CB 3.88Å; F479-L485 HydrophobicContact CD2-CD1 3.64Å; F479-L485 HydrophobicContact CD2-CG 4.36Å; F479-L485 HydrophobicContact CE2-CD1 3.89Å; F479-L485 HydrophobicContact CG-CB 4.15Å; R481-L485 PolarHBondContact O-N 3.2Å; P482-L485 PolarHBondContact O-N 2.71Å; L485-C487 PolarHBondContact O-N 3.08Å; L485-C487 VanDerWaalsContact O-N 3.12Å; L485-H488 CarbonylContact O-C 3.05Å; L485-H488 WeakPolarHBondContact O-CA 3.41Å; L485-H488 WeakPolarHBondContact O-CB 3.46Å; L485-H488 PolarHBondContact O-N 2.8Å; L485-T489 HydrophobicContact CD1-CG2 3.88Å; L485-T489 HydrophobicContact CG-CG2 4.21Å; L485-T489 WeakPolarHBondContact O-CG2 3.47Å; L485-T489 PolarHBondContact O-N 3.09Å; L485-T489 PolarHBondContact O-OG1 2.67Å
486A83.3Confident77.9Confident54 Ų5481.8 Ų81.845%0.44641%0.405SS..Hα-helixtrans-60.2-25.7178.800000113.8P482 T489P482-A486 WeakPolarHBondContact O-CB 3.18Å; P482-A486 PolarHBondContact O-N 2.91Å; A486-T489 WeakPolarHBondContact CA-OG1 3.07Å; A486-T489 PolarHBondContact O-OG1 3.3Å; A486-T489 VanDerWaalsContact O-OG1 3.13Å
487C79.9Confident77.5Confident26 Ų2682.1 Ų82.118%0.17639%0.394CS..Hα-helixtrans-80-31.6172.4-173.30000112.2S483 K484 L485 Q509S483-C487 WeakPolarHBondContact O-CB 3.2Å; S483-C487 PolarHBondContact O-N 2.98Å; K484-C487 PolarHBondContact O-N 2.98Å; L485-C487 PolarHBondContact O-N 3.08Å; L485-C487 VanDerWaalsContact O-N 3.12Å; C487-Q509 WeakPolarHBondContact SG-CG 3.2Å; C487-Q509 PolarHBondContact SG-NE2 3.4Å
488H81.8Confident77.4Confident24 Ų2478.6 Ų78.611%0.11138%0.378CS..Hα-helixtrans-77.4-36.8177.516471.4000112.5C472 C475 F479 K484 L485 R490 V491 H492C472-H488 PolarHBondContact SG-NE2 3.34Å; C472-H488 VanDerWaalsContact SG-NE2 3.45Å; C475-H488 VanDerWaalsContact SG-CE1 3.56Å; C475-H488 PolarHBondContact SG-NE2 2.8Å; F479-H488 HydrophobicContact CE1-CB 3.74Å; F479-H488 AromaticContact CE1-CG 3.95Å; F479-H488 HydrophobicContact CE2-CB 3.82Å; F479-H488 AromaticContact CE2-CD2 3.21Å; F479-H488 WeakPolarHBondContact CE2-CD2 3.38Å; F479-H488 AromaticContact CE2-CG 3.5Å; F479-H488 AromaticContact CE2-NE2 3.87Å; F479-H488 HydrophobicContact CZ-CB 3.33Å; F479-H488 AromaticContact CZ-CD2 3.3Å; F479-H488 WeakPolarHBondContact CZ-CD2 3.41Å; F479-H488 AromaticContact CZ-CG 3.07Å; F479-H488 AromaticContact CZ-ND1 3.61Å; F479-H488 AromaticContact CZ-NE2 3.87Å; K484-H488 WeakPolarHBondContact O-CB 3.34Å; K484-H488 PolarHBondContact O-N 2.7Å; L485-H488 CarbonylContact O-C 3.05Å; L485-H488 WeakPolarHBondContact O-CA 3.41Å; L485-H488 WeakPolarHBondContact O-CB 3.46Å; L485-H488 PolarHBondContact O-N 2.8Å; H488-R490 PolarHBondContact O-N 3.02Å; H488-R490 VanDerWaalsContact O-N 3.13Å; H488-V491 WeakPolarHBondContact O-CB 3.43Å; H488-V491 VanDerWaalsContact O-CG2 3.3Å; H488-V491 WeakPolarHBondContact O-CG2 3.36Å; H488-V491 PolarHBondContact O-N 3.36Å; H488-H492 AromaticContact CE1-NE2 3.85Å; H488-H492 AromaticContact NE2-CE1 3.95Å; H488-H492 AromaticContact NE2-NE2 3.36Å; H488-H492 PolarHBondContact NE2-NE2 3.2Å
489T81.4Confident77.3Confident49 Ų4976.2 Ų76.230%0.30138%0.381SS..G310 helixtrans-59.3-25.4177.8520000112.5L485 A486 V491 H492 D493L485-T489 HydrophobicContact CD1-CG2 3.88Å; L485-T489 HydrophobicContact CG-CG2 4.21Å; L485-T489 WeakPolarHBondContact O-CG2 3.47Å; L485-T489 PolarHBondContact O-N 3.09Å; L485-T489 PolarHBondContact O-OG1 2.67Å; A486-T489 WeakPolarHBondContact CA-OG1 3.07Å; A486-T489 PolarHBondContact O-OG1 3.3Å; A486-T489 VanDerWaalsContact O-OG1 3.13Å; T489-V491 PolarHBondContact O-N 3.36Å; T489-H492 PolarHBondContact O-N 3.22Å; T489-D493 PolarHBondContact O-N 3.42Å; T489-D493 VanDerWaalsContact O-N 3.1Å
490R79Confident77.5Confident88 Ų8874.7 Ų74.733%0.33238%0.375SS..G310 helixtrans-63.6-15.7170.6-59.8179-176.5-159-7.5114.5H488 H492 K496 S508H488-R490 PolarHBondContact O-N 3.02Å; H488-R490 VanDerWaalsContact O-N 3.13Å; R490-H492 VanDerWaalsContact C-N 3.29Å; R490-K496 HydrophobicContact CG-CB 4.46Å; R490-S508 WeakPolarHBondContact CD-O 3.41Å
491V73.1Confident77.6Confident78 Ų7877.7 Ų77.747%0.47341%0.41SS..G310 helixtrans-74.8-26.8174.5-179.90000110.4H488 T489H488-V491 WeakPolarHBondContact O-CB 3.43Å; H488-V491 VanDerWaalsContact O-CG2 3.3Å; H488-V491 WeakPolarHBondContact O-CG2 3.36Å; H488-V491 PolarHBondContact O-N 3.36Å; T489-V491 PolarHBondContact O-N 3.36Å
492H79.1Confident77.6Confident57 Ų5779.5 Ų79.526%0.26442%0.423SS..THydrogen-bonded Turntrans-90.1-39.5175-46.9-53.5000112.1C472 E474 H488 T489 R490 R494C472-H492 VanDerWaalsContact SG-CD2 3.58Å; C472-H492 PolarHBondContact SG-NE2 3.24Å; E474-H492 IonicContact OE1-CD2 3.95Å; E474-H492 WeakPolarHBondContact OE2-CB 3.48Å; E474-H492 IonicContact OE2-CD2 2.63Å; E474-H492 PolarHBondContact OE2-CD2 3.3Å; E474-H492 IonicContact OE2-CG 3.84Å; H488-H492 AromaticContact CE1-NE2 3.85Å; H488-H492 AromaticContact NE2-CE1 3.95Å; H488-H492 AromaticContact NE2-NE2 3.36Å; H488-H492 PolarHBondContact NE2-NE2 3.2Å; T489-H492 PolarHBondContact O-N 3.22Å; R490-H492 VanDerWaalsContact C-N 3.29Å; H492-R494 VanDerWaalsContact C-N 3.3Å; H492-R494 PolarHBondContact O-N 3.16Å
493D74Confident77.8Confident55 Ų5577.8 Ų77.829%0.29441%0.412SS..  trans-76.179.6174.4-169.86.3000110.2T489 Q495 K496T489-D493 PolarHBondContact O-N 3.42Å; T489-D493 VanDerWaalsContact O-N 3.1Å; D493-Q495 PolarHBondContact O-N 2.77Å; D493-Q495 WeakPolarHBondContact OD1-CB 3.29Å; D493-K496 PolarHBondContact O-N 2.84Å; D493-K496 IonicContact OD2-NZ 3.97Å; D493-K496 PolarHBondContact OD2-NZ 2.91Å
494R63.3Low77.7Confident205 Ų20584.9 Ų84.977%0.77443%0.434SS*.G310 helixtrans-51.8-19.3176.8-75.1-172178.1-129.86.1113.3H492 K496 E497H492-R494 VanDerWaalsContact C-N 3.3Å; H492-R494 PolarHBondContact O-N 3.16Å; R494-K496 VanDerWaalsContact C-N 3.34Å; R494-E497 WeakPolarHBondContact O-CG 3.48Å
495Q58Low77.7Confident178 Ų17885.1 Ų85.183%0.83244%0.435SS*.G310 helixtrans-74.4-19.5178.3-69-77.9-46.300113.5D493D493-Q495 PolarHBondContact O-N 2.77Å; D493-Q495 WeakPolarHBondContact OD1-CB 3.29Å
496K60.5Low77.5Confident121 Ų12186.9 Ų86.953%0.52645%0.448SS..G310 helixtrans-10632.9-179.6-70.7-169.6-170.1930113.5R490 D493 R494R490-K496 HydrophobicContact CG-CB 4.46Å; D493-K496 PolarHBondContact O-N 2.84Å; D493-K496 IonicContact OD2-NZ 3.97Å; D493-K496 PolarHBondContact OD2-NZ 2.91Å; R494-K496 VanDerWaalsContact C-N 3.34Å
497E75Confident77.4Confident58 Ų5886.2 Ų86.227%0.27144%0.435SS..  trans-83.9150.7169.8-58.2-175.9154.600110.9R494 P499 T506R494-E497 WeakPolarHBondContact O-CG 3.48Å; E497-P499 WeakPolarHBondContact O-CD 3.35Å; E497-T506 HydrophobicContact CB-CG2 4.41Å; E497-T506 WeakPolarHBondContact OE2-CB 3.15Å; E497-T506 WeakPolarHBondContact OE2-CG2 3.46Å; E497-T506 PolarHBondContact OE2-OG1 2.85Å
498F79.6Confident77.4Confident58 Ų5885.9 Ų85.925%0.25443%0.433SS..EExtended strand (participates in β ladder)trans-98.197.2173.8-61.9-84.9000107.8F507 Q510 L513F498-F507 WeakPolarHBondContact CD2-O 3.41Å; F498-F507 PolarHBondContact N-O 2.82Å; F498-F507 PolarHBondContact O-N 3.44Å; F498-Q510 HydrophobicContact CD1-CB 4.16Å; F498-Q510 HydrophobicContact CD2-CB 4.38Å; F498-Q510 HydrophobicContact CE1-CB 3.86Å; F498-Q510 HydrophobicContact CE1-CG 4.46Å; F498-Q510 HydrophobicContact CE2-CB 4.12Å; F498-Q510 HydrophobicContact CG-CB 4.39Å; F498-Q510 HydrophobicContact CZ-CB 3.84Å; F498-L513 HydrophobicContact CB-CB 3.94Å; F498-L513 HydrophobicContact CB-CD2 3.67Å; F498-L513 HydrophobicContact CB-CG 4.38Å
499P80.4Confident77.4Confident88 Ų8887.3 Ų87.357%0.57144%0.44SS*.EExtended strand (participates in β ladder)trans-68.5144.3178.428-34.3000110.7E497 T506 L513E497-P499 WeakPolarHBondContact O-CD 3.35Å; P499-T506 HydrophobicContact CB-CG2 4.15Å; P499-L513 WeakPolarHBondContact O-CD2 3.48Å
500C84.8Confident77.5Confident9 Ų989.4 Ų89.46%0.06145%0.446CS..  trans-76.3131.7162.5-176.90000109.3E502 K505 F507 L513 H516 H520C500-E502 VanDerWaalsContact C-N 3.26Å; C500-E502 PolarHBondContact O-N 3.3Å; C500-E502 PolarHBondContact SG-N 3.07Å; C500-K505 WeakPolarHBondContact CB-O 3.28Å; C500-K505 PolarHBondContact N-O 3.39Å; C500-F507 HydrophobicContact CB-CE2 4.45Å; C500-L513 HydrophobicContact CB-CD1 3.91Å; C500-H516 PolarHBondContact SG-NE2 3.17Å; C500-H516 VanDerWaalsContact SG-NE2 3.44Å; C500-H520 VanDerWaalsContact SG-CD2 3.6Å; C500-H520 PolarHBondContact SG-NE2 2.87Å
501G84.5Confident77.7Confident86 Ų8688.9 Ų88.989%0.88746%0.456SS*.SBendtrans-69.6-24175.900000113.5
502E80.9Confident78.2Confident136 Ų13691.4 Ų91.464%0.63646%0.457SS*.SBendtrans-99.3-12.6-175.8-66.5-178.6-137.600113.7C500 H520C500-E502 VanDerWaalsContact C-N 3.26Å; C500-E502 PolarHBondContact O-N 3.3Å; C500-E502 PolarHBondContact SG-N 3.07Å; E502-H520 WeakPolarHBondContact CB-CE1 3.49Å; E502-H520 VanDerWaalsContact CB-ND1 3.34Å; E502-H520 WeakPolarHBondContact CB-ND1 3.37Å; E502-H520 WeakPolarHBondContact OE2-CB 3.29Å; E502-H520 IonicContact OE2-CE1 3.15Å; E502-H520 IonicContact OE2-CG 3.21Å; E502-H520 IonicContact OE2-ND1 3.47Å; E502-H520 PolarHBondContact OE2-ND1 3.07Å
503C85.3Confident78.6Confident39 Ų3989.4 Ų89.426%0.26445%0.448SS..SBendtrans-147.6160.4174.875.40000112.5K505 H516C503-K505 PolarHBondContact O-N 3.46Å; C503-H516 VanDerWaalsContact SG-CE1 3.58Å; C503-H516 PolarHBondContact SG-NE2 3.13Å
504K81.7Confident79.1Confident219 Ų21990.2 Ų90.295%0.95246%0.455SS*.SBendtrans-69.513.6-178.7-58.9-175.1180-178.40114.7
505K82.2Confident80.1Confident127 Ų12784.1 Ų84.155%0.55244%0.435SS*.  trans-87.5130.6-179.3-64.6-175.4-178.6-177.90110.7C500 C503 F507C500-K505 WeakPolarHBondContact CB-O 3.28Å; C500-K505 PolarHBondContact N-O 3.39Å; C503-K505 PolarHBondContact O-N 3.46Å; K505-F507 HydrophobicContact CB-CE2 3.81Å; K505-F507 HydrophobicContact CB-CZ 3.87Å; K505-F507 HydrophobicContact CD-CZ 4.47Å
506T79.4Confident81.5Confident70 Ų7076.3 Ų76.343%0.42940%0.399SS..EExtended strand (participates in β ladder)trans-110147.1174.256.70000110.9E497 P499E497-T506 HydrophobicContact CB-CG2 4.41Å; E497-T506 WeakPolarHBondContact OE2-CB 3.15Å; E497-T506 WeakPolarHBondContact OE2-CG2 3.46Å; E497-T506 PolarHBondContact OE2-OG1 2.85Å; P499-T506 HydrophobicContact CB-CG2 4.15Å
507F82.4Confident82.6Confident39 Ų3973.5 Ų73.517%0.17139%0.389CS..EExtended strand (participates in β ladder)trans-127.3136.2-177.2-60.3-88.5000110.9F498 C500 K505 Q509 R512 L513 H516F498-F507 WeakPolarHBondContact CD2-O 3.41Å; F498-F507 PolarHBondContact N-O 2.82Å; F498-F507 PolarHBondContact O-N 3.44Å; C500-F507 HydrophobicContact CB-CE2 4.45Å; K505-F507 HydrophobicContact CB-CE2 3.81Å; K505-F507 HydrophobicContact CB-CZ 3.87Å; K505-F507 HydrophobicContact CD-CZ 4.47Å; F507-Q509 PolarHBondContact O-N 3.09Å; F507-R512 HydrophobicContact CB-CB 4.17Å; F507-R512 HydrophobicContact CD1-CB 3.93Å; F507-R512 HydrophobicContact CG-CB 4.34Å; F507-L513 HydrophobicContact CB-CB 4.21Å; F507-L513 HydrophobicContact CD2-CB 4.01Å; F507-L513 HydrophobicContact CD2-CD1 3.77Å; F507-L513 HydrophobicContact CE2-CD1 4.06Å; F507-L513 HydrophobicContact CG-CB 4.28Å; F507-H516 HydrophobicContact CD2-CB 4.47Å; F507-H516 HydrophobicContact CE1-CB 3.75Å; F507-H516 AromaticContact CE1-CG 3.97Å; F507-H516 HydrophobicContact CE2-CB 3.73Å; F507-H516 AromaticContact CE2-CD2 3.14Å; F507-H516 WeakPolarHBondContact CE2-CD2 3.47Å; F507-H516 AromaticContact CE2-CG 3.4Å; F507-H516 VanDerWaalsContact CE2-CG 3.4Å; F507-H516 AromaticContact CE2-NE2 3.78Å; F507-H516 HydrophobicContact CZ-CB 3.32Å; F507-H516 AromaticContact CZ-CD2 3.34Å; F507-H516 WeakPolarHBondContact CZ-CD2 3.39Å; F507-H516 AromaticContact CZ-CG 3.06Å; F507-H516 AromaticContact CZ-ND1 3.54Å; F507-H516 AromaticContact CZ-NE2 3.87Å
508S79.1Confident83Confident20 Ų2074.9 Ų74.914%0.1439%0.394CS..SBendtrans-70.7-9.2176.756.50000114.9R490R490-S508 WeakPolarHBondContact CD-O 3.41Å
509Q81.5Confident83.2Confident53 Ų5375.3 Ų75.325%0.24840%0.401CS..SBendtrans-139.6135.5-177.1-65.5175.92200111.6C487 F507 S511 R512 L513C487-Q509 WeakPolarHBondContact SG-CG 3.2Å; C487-Q509 PolarHBondContact SG-NE2 3.4Å; F507-Q509 PolarHBondContact O-N 3.09Å; Q509-S511 VanDerWaalsContact C-N 3.26Å; Q509-S511 PolarHBondContact O-N 2.71Å; Q509-S511 PolarHBondContact OE1-OG 3.2Å; Q509-R512 HydrophobicContact CB-CB 4.32Å; Q509-R512 HydrophobicContact CB-CG 4.17Å; Q509-R512 WeakPolarHBondContact O-CA 3.36Å; Q509-R512 WeakPolarHBondContact O-CB 3.48Å; Q509-R512 PolarHBondContact O-N 3.39Å; Q509-L513 PolarHBondContact O-N 3.31Å
510Q83.3Confident83.3Confident94 Ų9473.7 Ų73.744%0.43939%0.386SS..Hα-helixtrans-56.8-40175.9-176.962.24.100112.1F498 R512 L513 T514F498-Q510 HydrophobicContact CD1-CB 4.16Å; F498-Q510 HydrophobicContact CD2-CB 4.38Å; F498-Q510 HydrophobicContact CE1-CB 3.86Å; F498-Q510 HydrophobicContact CE1-CG 4.46Å; F498-Q510 HydrophobicContact CE2-CB 4.12Å; F498-Q510 HydrophobicContact CG-CB 4.39Å; F498-Q510 HydrophobicContact CZ-CB 3.84Å; Q510-R512 PolarHBondContact O-N 3.13Å; Q510-L513 PolarHBondContact O-N 3.25Å; Q510-T514 PolarHBondContact O-N 2.98Å; Q510-T514 PolarHBondContact O-OG1 2.9Å
511S83.6Confident83.1Confident76 Ų7675.9 Ų75.953%0.53140%0.399SS..Hα-helixtrans-61.3-32.3177.253.90000113.1Q509 Q515Q509-S511 VanDerWaalsContact C-N 3.26Å; Q509-S511 PolarHBondContact O-N 2.71Å; Q509-S511 PolarHBondContact OE1-OG 3.2Å; S511-Q515 VanDerWaalsContact O-CB 3.3Å; S511-Q515 WeakPolarHBondContact O-CB 3.39Å; S511-Q515 PolarHBondContact O-N 2.74Å
512R84.6Confident82.5Confident132 Ų13277.9 Ų77.950%0.49840%0.395SS..Hα-helixtrans-76.2-39.2175.4-70.5-167.9177.7178.9-1.5111.5F507 Q509 Q510 Q515 H516F507-R512 HydrophobicContact CB-CB 4.17Å; F507-R512 HydrophobicContact CD1-CB 3.93Å; F507-R512 HydrophobicContact CG-CB 4.34Å; Q509-R512 HydrophobicContact CB-CB 4.32Å; Q509-R512 HydrophobicContact CB-CG 4.17Å; Q509-R512 WeakPolarHBondContact O-CA 3.36Å; Q509-R512 WeakPolarHBondContact O-CB 3.48Å; Q509-R512 PolarHBondContact O-N 3.39Å; Q510-R512 PolarHBondContact O-N 3.13Å; R512-Q515 PolarHBondContact O-N 3.47Å; R512-H516 VanDerWaalsContact O-CB 3.27Å; R512-H516 WeakPolarHBondContact O-CB 3.45Å; R512-H516 PolarHBondContact O-N 2.99Å
513L85.5Confident82.4Confident15 Ų1577.7 Ų77.78%0.07939%0.393CS..Hα-helixtrans-59.7-52.2170.3174.361.8000110.2F498 P499 C500 F507 Q509 Q510 Q515 H516 L517F498-L513 HydrophobicContact CB-CB 3.94Å; F498-L513 HydrophobicContact CB-CD2 3.67Å; F498-L513 HydrophobicContact CB-CG 4.38Å; P499-L513 WeakPolarHBondContact O-CD2 3.48Å; C500-L513 HydrophobicContact CB-CD1 3.91Å; F507-L513 HydrophobicContact CB-CB 4.21Å; F507-L513 HydrophobicContact CD2-CB 4.01Å; F507-L513 HydrophobicContact CD2-CD1 3.77Å; F507-L513 HydrophobicContact CE2-CD1 4.06Å; F507-L513 HydrophobicContact CG-CB 4.28Å; Q509-L513 PolarHBondContact O-N 3.31Å; Q510-L513 PolarHBondContact O-N 3.25Å; L513-Q515 VanDerWaalsContact C-N 3.26Å; L513-Q515 PolarHBondContact O-N 3.17Å; L513-H516 CarbonylContact O-C 3.48Å; L513-H516 WeakPolarHBondContact O-CA 3.43Å; L513-H516 WeakPolarHBondContact O-CB 3.27Å; L513-H516 PolarHBondContact O-N 2.97Å; L513-L517 HydrophobicContact CD1-CD2 4.06Å; L513-L517 HydrophobicContact CD1-CG 4.11Å; L513-L517 HydrophobicContact CG-CD1 4.38Å; L513-L517 HydrophobicContact CG-CG 4.28Å; L513-L517 WeakPolarHBondContact O-CG 3.43Å; L513-L517 PolarHBondContact O-N 2.78Å
514T86Confident82.3Confident71 Ų7181.1 Ų81.144%0.43640%0.404SS..Hα-helixtrans-56.8-39.9177.5-52.60000112.1Q510 H516Q510-T514 PolarHBondContact O-N 2.98Å; Q510-T514 PolarHBondContact O-OG1 2.9Å; T514-H516 VanDerWaalsContact C-N 3.31Å
515Q84.8Confident82.4Confident77 Ų7774.3 Ų74.336%0.3638%0.382SS..Hα-helixtrans-66.7-34.3173.8-176-177.652.700112.3S511 R512 L513 K518 R537S511-Q515 VanDerWaalsContact O-CB 3.3Å; S511-Q515 WeakPolarHBondContact O-CB 3.39Å; S511-Q515 PolarHBondContact O-N 2.74Å; R512-Q515 PolarHBondContact O-N 3.47Å; L513-Q515 VanDerWaalsContact C-N 3.26Å; L513-Q515 PolarHBondContact O-N 3.17Å; Q515-K518 WeakPolarHBondContact O-CB 3.39Å; Q515-R537 VanDerWaalsContact NE2-CZ 3.32Å; Q515-R537 VanDerWaalsContact NE2-NE 3.17Å; Q515-R537 VanDerWaalsContact OE1-NH2 3.1Å
516H85.7Confident82.6Confident14 Ų1470.7 Ų70.77%0.06537%0.367CS..Hα-helixtrans-74.2-34.5176.8166.468.2000112.9C500 C503 F507 R512 L513 T514 K518 V519 H520C500-H516 PolarHBondContact SG-NE2 3.17Å; C500-H516 VanDerWaalsContact SG-NE2 3.44Å; C503-H516 VanDerWaalsContact SG-CE1 3.58Å; C503-H516 PolarHBondContact SG-NE2 3.13Å; F507-H516 HydrophobicContact CD2-CB 4.47Å; F507-H516 HydrophobicContact CE1-CB 3.75Å; F507-H516 AromaticContact CE1-CG 3.97Å; F507-H516 HydrophobicContact CE2-CB 3.73Å; F507-H516 AromaticContact CE2-CD2 3.14Å; F507-H516 WeakPolarHBondContact CE2-CD2 3.47Å; F507-H516 AromaticContact CE2-CG 3.4Å; F507-H516 VanDerWaalsContact CE2-CG 3.4Å; F507-H516 AromaticContact CE2-NE2 3.78Å; F507-H516 HydrophobicContact CZ-CB 3.32Å; F507-H516 AromaticContact CZ-CD2 3.34Å; F507-H516 WeakPolarHBondContact CZ-CD2 3.39Å; F507-H516 AromaticContact CZ-CG 3.06Å; F507-H516 AromaticContact CZ-ND1 3.54Å; F507-H516 AromaticContact CZ-NE2 3.87Å; R512-H516 VanDerWaalsContact O-CB 3.27Å; R512-H516 WeakPolarHBondContact O-CB 3.45Å; R512-H516 PolarHBondContact O-N 2.99Å; L513-H516 CarbonylContact O-C 3.48Å; L513-H516 WeakPolarHBondContact O-CA 3.43Å; L513-H516 WeakPolarHBondContact O-CB 3.27Å; L513-H516 PolarHBondContact O-N 2.97Å; T514-H516 VanDerWaalsContact C-N 3.31Å; H516-K518 PolarHBondContact O-N 2.76Å; H516-K518 VanDerWaalsContact O-N 3.08Å; H516-V519 WeakPolarHBondContact O-CA 3.36Å; H516-V519 WeakPolarHBondContact O-CB 3.26Å; H516-V519 WeakPolarHBondContact O-CG2 3.12Å; H516-V519 PolarHBondContact O-N 3.37Å; H516-H520 AromaticContact CE1-NE2 3.64Å; H516-H520 AromaticContact NE2-CD2 3.7Å; H516-H520 AromaticContact NE2-NE2 3.31Å; H516-H520 PolarHBondContact NE2-NE2 3.49Å
517L84.8Confident83.1Confident63 Ų6370.8 Ų70.833%0.3337%0.37SS..Hα-helixtrans-57.9-25.6174.2-66.4177.2000111.6L513 V519 H520 T521L513-L517 HydrophobicContact CD1-CD2 4.06Å; L513-L517 HydrophobicContact CD1-CG 4.11Å; L513-L517 HydrophobicContact CG-CD1 4.38Å; L513-L517 HydrophobicContact CG-CG 4.28Å; L513-L517 WeakPolarHBondContact O-CG 3.43Å; L513-L517 PolarHBondContact O-N 2.78Å; L517-V519 PolarHBondContact O-N 3.08Å; L517-V519 VanDerWaalsContact O-N 3.11Å; L517-H520 WeakPolarHBondContact O-CB 3.47Å; L517-H520 PolarHBondContact O-N 2.8Å; L517-T521 PolarHBondContact O-N 3.5Å
518K83.8Confident83.4Confident86 Ų8669.2 Ų69.237%0.37436%0.364SS..Hα-helixtrans-65.2-9.8170-54.9-171.1176.5-160.90114.9Q515 H516 T521 R536Q515-K518 WeakPolarHBondContact O-CB 3.39Å; H516-K518 PolarHBondContact O-N 2.76Å; H516-K518 VanDerWaalsContact O-N 3.08Å; K518-T521 WeakPolarHBondContact CA-OG1 3.46Å; K518-T521 PolarHBondContact O-OG1 3.48Å; K518-R536 WeakPolarHBondContact O-CD 3.32Å; K518-R536 PolarHBondContact O-NE 3.46Å
519V82.7Confident83.7Confident67 Ų6773.3 Ų73.341%0.40640%0.399SS..Hα-helixtrans-82-33.2173.3178.90000110.5H516 L517 R536H516-V519 WeakPolarHBondContact O-CA 3.36Å; H516-V519 WeakPolarHBondContact O-CB 3.26Å; H516-V519 WeakPolarHBondContact O-CG2 3.12Å; H516-V519 PolarHBondContact O-N 3.37Å; L517-V519 PolarHBondContact O-N 3.08Å; L517-V519 VanDerWaalsContact O-N 3.11Å; V519-R536 PolarHBondContact O-NH2 2.83Å
520H82.3Confident83.7Confident55 Ų5577 Ų7726%0.25542%0.416SS..Hα-helixtrans-74.9-38.3173.8-72.2-76.2000111.2C500 E502 H516 L517 T522C500-H520 VanDerWaalsContact SG-CD2 3.6Å; C500-H520 PolarHBondContact SG-NE2 2.87Å; E502-H520 WeakPolarHBondContact CB-CE1 3.49Å; E502-H520 VanDerWaalsContact CB-ND1 3.34Å; E502-H520 WeakPolarHBondContact CB-ND1 3.37Å; E502-H520 WeakPolarHBondContact OE2-CB 3.29Å; E502-H520 IonicContact OE2-CE1 3.15Å; E502-H520 IonicContact OE2-CG 3.21Å; E502-H520 IonicContact OE2-ND1 3.47Å; E502-H520 PolarHBondContact OE2-ND1 3.07Å; H516-H520 AromaticContact CE1-NE2 3.64Å; H516-H520 AromaticContact NE2-CD2 3.7Å; H516-H520 AromaticContact NE2-NE2 3.31Å; H516-H520 PolarHBondContact NE2-NE2 3.49Å; L517-H520 WeakPolarHBondContact O-CB 3.47Å; L517-H520 PolarHBondContact O-N 2.8Å; H520-T522 PolarHBondContact O-N 3.32Å
521T80.4Confident83.8Confident55 Ų5575.2 Ų75.234%0.33741%0.414SS..SBendtrans-70.1133.2168.373.10000110.2L517 K518 E523 R536L517-T521 PolarHBondContact O-N 3.5Å; K518-T521 WeakPolarHBondContact CA-OG1 3.46Å; K518-T521 PolarHBondContact O-OG1 3.48Å; T521-E523 PolarHBondContact O-N 3.03Å; T521-R536 PolarHBondContact O-NH2 3.02Å
522T73.5Confident83.8Confident128 Ų12874 Ų7479%0.78541%0.413SS*.  trans-70.6-10.9171.251.20000111.6H520 K524H520-T522 PolarHBondContact O-N 3.32Å; T522-K524 PolarHBondContact O-N 3.13Å
523E78.6Confident83.9Confident131 Ų13175.6 Ų75.661%0.61242%0.419SS*.  trans-59.6122178.3-62.4-177.6177.100111.9T521 P525T521-E523 PolarHBondContact O-N 3.03Å; E523-P525 WeakPolarHBondContact O-CD 3.27Å
524K82.8Confident84Confident111 Ų11177.2 Ų77.248%0.48343%0.431SS..  trans-119.782.1173-61.6-172.1-168.5170.40108.2T522 F526 S534 F535 R536T522-K524 PolarHBondContact O-N 3.13Å; K524-F526 PolarHBondContact O-N 3.14Å; K524-S534 VanDerWaalsContact CB-CB 3.45Å; K524-S534 WeakPolarHBondContact CD-O 3.09Å; K524-S534 WeakPolarHBondContact O-CB 3.41Å; K524-F535 CarbonylContact C-O 3.47Å; K524-R536 HydrophobicContact CG-CG 4.05Å
525P82.9Confident84Confident77 Ų7775.8 Ų75.850%0.542%0.42SS..  trans-69.1-10-166.5-21.333.9000115.3E523E523-P525 WeakPolarHBondContact O-CD 3.27Å
526F87.9Confident84.1Confident50 Ų5076 Ų7622%0.21942%0.417CS..EExtended strand (participates in β ladder)trans-112.991.2-174.1-56.2-76.6000109.6K524 S534 F535 R538 L541K524-F526 PolarHBondContact O-N 3.14Å; F526-S534 CarbonylContact O-C 3.37Å; F526-S534 WeakPolarHBondContact O-CA 3.12Å; F526-F535 HydrophobicContact CB-CB 4.47Å; F526-F535 WeakPolarHBondContact CB-O 3.43Å; F526-F535 WeakPolarHBondContact CD2-O 3.12Å; F526-F535 PolarHBondContact N-O 2.9Å; F526-F535 VanDerWaalsContact N-O 3.1Å; F526-F535 PolarHBondContact O-N 3.12Å; F526-R538 HydrophobicContact CD1-CB 3.97Å; F526-R538 HydrophobicContact CE1-CB 3.86Å; F526-R538 HydrophobicContact CE2-CB 4.47Å; F526-R538 HydrophobicContact CG-CB 4.32Å; F526-R538 HydrophobicContact CZ-CB 4.12Å; F526-L541 HydrophobicContact CB-CB 4.13Å; F526-L541 HydrophobicContact CB-CD2 3.84Å
527S88.2Confident84.1Confident73 Ų7379.9 Ų79.951%0.5143%0.431SS..EExtended strand (participates in β ladder)trans-84.1143.7175.545.70000112.3R533 S534 L541S527-R533 CarbonylContact C-O 3.58Å; S527-S534 WeakPolarHBondContact CB-OG 3.24Å; S527-L541 WeakPolarHBondContact O-CD2 3.45Å
528C88.6Confident84.2Confident5 Ų585 Ų853%0.03445%0.446CS..  trans-78.8129.5163.7179.60000108.7E530 G532 R533 L541C528-E530 VanDerWaalsContact C-N 3.31Å; C528-E530 PolarHBondContact SG-N 3.05Å; C528-G532 WeakPolarHBondContact O-CA 3.38Å; C528-G532 PolarHBondContact O-N 2.89Å; C528-R533 WeakPolarHBondContact CB-O 3.19Å; C528-R533 PolarHBondContact N-O 3.41Å; C528-L541 HydrophobicContact CB-CD1 3.77Å
529A86.2Confident84.3Confident106 Ų10684.3 Ų84.388%0.87646%0.456SS*.THydrogen-bonded Turntrans-69.5-31.1178.100000112.2
530E81.5Confident84.5Confident132 Ų13284.9 Ų84.962%0.61745%0.454SS*.THydrogen-bonded Turntrans-83.6-33.7-172.5-63.9176.3-137.800113.9C528 H548C528-E530 VanDerWaalsContact C-N 3.31Å; C528-E530 PolarHBondContact SG-N 3.05Å; E530-H548 WeakPolarHBondContact OE2-CB 3.28Å; E530-H548 IonicContact OE2-CE1 3.32Å; E530-H548 IonicContact OE2-CG 2.72Å; E530-H548 IonicContact OE2-ND1 3.92Å; E530-H548 PolarHBondContact OE2-ND1 2.92Å; E530-H548 VanDerWaalsContact OE2-ND1 3.09Å
531C86.1Confident84.9Confident56 Ų5683.6 Ų83.638%0.37845%0.449SS..THydrogen-bonded Turntrans-123.95.4178.369.70000114.9R533 H544 H548C531-R533 PolarHBondContact O-N 3.16Å; C531-R533 VanDerWaalsContact SG-CB 3.57Å; C531-R533 VanDerWaalsContact SG-CG 3.58Å; C531-H544 PolarHBondContact SG-CE1 2.79Å; C531-H544 PolarHBondContact SG-NE2 2.8Å; C531-H548 PolarHBondContact SG-NE2 3.47Å
532G84Confident85.2Confident51 Ų5184.3 Ų84.353%0.52645%0.453SS..  trans67.8-5.4-178.400000115.2C528 S534C528-G532 WeakPolarHBondContact O-CA 3.38Å; C528-G532 PolarHBondContact O-N 2.89Å; G532-S534 PolarHBondContact O-N 3.34Å; G532-S534 PolarHBondContact O-OG 3.43Å
533R86Confident85.7Confident165 Ų16582 Ų8262%0.62343%0.434SS*.  trans-62.8126.7-178.5-74.2-176.5176.7-165.41.9110.5S527 C528 C531 F535S527-R533 CarbonylContact C-O 3.58Å; C528-R533 WeakPolarHBondContact CB-O 3.19Å; C528-R533 PolarHBondContact N-O 3.41Å; C531-R533 PolarHBondContact O-N 3.16Å; C531-R533 VanDerWaalsContact SG-CB 3.57Å; C531-R533 VanDerWaalsContact SG-CG 3.58Å; R533-F535 HydrophobicContact CB-CE2 3.92Å; R533-F535 HydrophobicContact CB-CZ 4.1Å; R533-F535 WeakPolarHBondContact O-CD2 3.3Å; R533-F535 VanDerWaalsContact O-CE2 3.29Å; R533-F535 WeakPolarHBondContact O-CE2 3.45Å
534S86.7Confident86Confident48 Ų4876.5 Ų76.534%0.33641%0.408SS..EExtended strand (participates in β ladder)trans-103.2143.2-177.9-63.30000112K524 F526 S527 G532K524-S534 VanDerWaalsContact CB-CB 3.45Å; K524-S534 WeakPolarHBondContact CD-O 3.09Å; K524-S534 WeakPolarHBondContact O-CB 3.41Å; F526-S534 CarbonylContact O-C 3.37Å; F526-S534 WeakPolarHBondContact O-CA 3.12Å; S527-S534 WeakPolarHBondContact CB-OG 3.24Å; G532-S534 PolarHBondContact O-N 3.34Å; G532-S534 PolarHBondContact O-OG 3.43Å
535F87.6Confident86.2Confident42 Ų4273.5 Ų73.518%0.18440%0.399CS..EExtended strand (participates in β ladder)trans-126.6149.2-176.4-59.4-91.1000111.1K524 F526 R533 R537 H540 L541 H544K524-F535 CarbonylContact C-O 3.47Å; F526-F535 HydrophobicContact CB-CB 4.47Å; F526-F535 WeakPolarHBondContact CB-O 3.43Å; F526-F535 WeakPolarHBondContact CD2-O 3.12Å; F526-F535 PolarHBondContact N-O 2.9Å; F526-F535 VanDerWaalsContact N-O 3.1Å; F526-F535 PolarHBondContact O-N 3.12Å; R533-F535 HydrophobicContact CB-CE2 3.92Å; R533-F535 HydrophobicContact CB-CZ 4.1Å; R533-F535 WeakPolarHBondContact O-CD2 3.3Å; R533-F535 VanDerWaalsContact O-CE2 3.29Å; R533-F535 WeakPolarHBondContact O-CE2 3.45Å; F535-R537 VanDerWaalsContact C-N 3.34Å; F535-H540 HydrophobicContact CB-CB 4.32Å; F535-H540 HydrophobicContact CD1-CB 3.85Å; F535-H540 HydrophobicContact CG-CB 4.33Å; F535-L541 HydrophobicContact CB-CB 4.3Å; F535-L541 HydrophobicContact CD2-CB 3.94Å; F535-L541 HydrophobicContact CD2-CD1 3.78Å; F535-L541 HydrophobicContact CD2-CG 4.48Å; F535-L541 HydrophobicContact CE2-CD1 4Å; F535-L541 HydrophobicContact CG-CB 4.29Å; F535-H544 HydrophobicContact CE1-CB 3.92Å; F535-H544 HydrophobicContact CE2-CB 3.82Å; F535-H544 AromaticContact CE2-CD2 3.21Å; F535-H544 WeakPolarHBondContact CE2-CD2 3.35Å; F535-H544 AromaticContact CE2-CG 3.54Å; F535-H544 AromaticContact CE2-NE2 3.85Å; F535-H544 HydrophobicContact CZ-CB 3.37Å; F535-H544 AromaticContact CZ-CD2 3.37Å; F535-H544 WeakPolarHBondContact CZ-CD2 3.39Å; F535-H544 AromaticContact CZ-CG 3.18Å; F535-H544 AromaticContact CZ-ND1 3.74Å; F535-H544 AromaticContact CZ-NE2 3.93Å
536R85.5Confident86.3Confident81 Ų8173 Ų7331%0.30639%0.387SS..SBendtrans-78.2-19177.2-66.5173.9168.6156.2-9.1113.4K518 V519 T521 K524K518-R536 WeakPolarHBondContact O-CD 3.32Å; K518-R536 PolarHBondContact O-NE 3.46Å; V519-R536 PolarHBondContact O-NH2 2.83Å; T521-R536 PolarHBondContact O-NH2 3.02Å; K524-R536 HydrophobicContact CG-CG 4.05Å
537R85.7Confident85.9Confident95 Ų9575.2 Ų75.236%0.35840%0.401SS..SBendtrans-133.1132.3-175.6-62179.9-176.4-175.8-2.4109.8Q515 F535 A539 H540 L541Q515-R537 VanDerWaalsContact NE2-CZ 3.32Å; Q515-R537 VanDerWaalsContact NE2-NE 3.17Å; Q515-R537 VanDerWaalsContact OE1-NH2 3.1Å; F535-R537 VanDerWaalsContact C-N 3.34Å; R537-A539 PolarHBondContact O-N 3Å; R537-H540 PolarHBondContact O-N 2.76Å; R537-L541 PolarHBondContact O-N 3.35Å
538R87.1Confident85.6Confident172 Ų17275 Ų7565%0.64939%0.392SS*.Hα-helixtrans-53.6-38.3173.7175.3168.3-94.2155.4-6113F526 H540 L541 T542F526-R538 HydrophobicContact CD1-CB 3.97Å; F526-R538 HydrophobicContact CE1-CB 3.86Å; F526-R538 HydrophobicContact CE2-CB 4.47Å; F526-R538 HydrophobicContact CG-CB 4.32Å; F526-R538 HydrophobicContact CZ-CB 4.12Å; R538-H540 VanDerWaalsContact C-N 3.29Å; R538-H540 PolarHBondContact O-N 3.34Å; R538-L541 WeakPolarHBondContact O-CB 3.44Å; R538-L541 PolarHBondContact O-N 3.31Å; R538-T542 PolarHBondContact O-N 2.96Å; R538-T542 PolarHBondContact O-OG1 3.25Å; R538-T542 VanDerWaalsContact O-OG1 3.11Å
539A86Confident85.3Confident70 Ų7078.1 Ų78.158%0.57941%0.413SS*.Hα-helixtrans-60.2-38.1178.300000112.9R537 T542 E543R537-A539 PolarHBondContact O-N 3Å; A539-T542 PolarHBondContact O-N 2.94Å; A539-E543 VanDerWaalsContact O-CB 3.32Å; A539-E543 WeakPolarHBondContact O-CB 3.36Å; A539-E543 PolarHBondContact O-N 2.78Å
540H87.8Confident84.9Confident80 Ų8075.6 Ų75.637%0.3740%0.398SS..Hα-helixtrans-73.8-33.6177.3-61.9-176.9000111.4F535 R537 R538 E543 H544F535-H540 HydrophobicContact CB-CB 4.32Å; F535-H540 HydrophobicContact CD1-CB 3.85Å; F535-H540 HydrophobicContact CG-CB 4.33Å; R537-H540 PolarHBondContact O-N 2.76Å; R538-H540 VanDerWaalsContact C-N 3.29Å; R538-H540 PolarHBondContact O-N 3.34Å; H540-E543 PolarHBondContact O-N 2.91Å; H540-H544 WeakPolarHBondContact O-CB 3.27Å; H540-H544 PolarHBondContact O-N 2.87Å
541L89.2Confident84.8Confident27 Ų2774.9 Ų74.914%0.14140%0.395CS..Hα-helixtrans-61.7-49.5170.6173.363.4000110.4F526 S527 C528 F535 R537 R538 E543 H544 T545F526-L541 HydrophobicContact CB-CB 4.13Å; F526-L541 HydrophobicContact CB-CD2 3.84Å; S527-L541 WeakPolarHBondContact O-CD2 3.45Å; C528-L541 HydrophobicContact CB-CD1 3.77Å; F535-L541 HydrophobicContact CB-CB 4.3Å; F535-L541 HydrophobicContact CD2-CB 3.94Å; F535-L541 HydrophobicContact CD2-CD1 3.78Å; F535-L541 HydrophobicContact CD2-CG 4.48Å; F535-L541 HydrophobicContact CE2-CD1 4Å; F535-L541 HydrophobicContact CG-CB 4.29Å; R537-L541 PolarHBondContact O-N 3.35Å; R538-L541 WeakPolarHBondContact O-CB 3.44Å; R538-L541 PolarHBondContact O-N 3.31Å; L541-E543 VanDerWaalsContact C-N 3.27Å; L541-E543 PolarHBondContact O-N 2.96Å; L541-H544 CarbonylContact O-C 3.5Å; L541-H544 WeakPolarHBondContact O-CB 3.36Å; L541-H544 PolarHBondContact O-N 3.23Å; L541-H544 VanDerWaalsContact O-N 3.08Å; L541-T545 HydrophobicContact CD1-CG2 4.09Å; L541-T545 HydrophobicContact CG-CG2 4.41Å; L541-T545 WeakPolarHBondContact O-CG2 3.44Å; L541-T545 PolarHBondContact O-N 3.46Å; L541-T545 PolarHBondContact O-OG1 2.89Å
542T86.3Confident84.7Confident71 Ų7176.7 Ų76.744%0.43640%0.397SS..Hα-helixtrans-61.8-34.6177.9-56.40000112.9R538 A539 T545R538-T542 PolarHBondContact O-N 2.96Å; R538-T542 PolarHBondContact O-OG1 3.25Å; R538-T542 VanDerWaalsContact O-OG1 3.11Å; A539-T542 PolarHBondContact O-N 2.94Å; T542-T545 WeakPolarHBondContact CA-OG1 3.44Å; T542-T545 PolarHBondContact O-OG1 3.43Å
543E84.7Confident84.7Confident79 Ų7977.7 Ų77.737%0.36940%0.395SS..Hα-helixtrans-70-37.8174.1-179.2174.1-149.900111.6A539 H540 L541 R546 W565A539-E543 VanDerWaalsContact O-CB 3.32Å; A539-E543 WeakPolarHBondContact O-CB 3.36Å; A539-E543 PolarHBondContact O-N 2.78Å; H540-E543 PolarHBondContact O-N 2.91Å; L541-E543 VanDerWaalsContact C-N 3.27Å; L541-E543 PolarHBondContact O-N 2.96Å; E543-R546 WeakPolarHBondContact O-CB 3.42Å; E543-R546 PolarHBondContact O-N 3.14Å; E543-W565 PolarHBondContact OE1-NE1 2.97Å
544H85.9Confident84.8Confident16 Ų1672.4 Ų72.47%0.07438%0.376CS..Hα-helixtrans-70.6-38.6176.9164.567000113.1C531 F535 H540 L541 R546 L547 H548C531-H544 PolarHBondContact SG-CE1 2.79Å; C531-H544 PolarHBondContact SG-NE2 2.8Å; F535-H544 HydrophobicContact CE1-CB 3.92Å; F535-H544 HydrophobicContact CE2-CB 3.82Å; F535-H544 AromaticContact CE2-CD2 3.21Å; F535-H544 WeakPolarHBondContact CE2-CD2 3.35Å; F535-H544 AromaticContact CE2-CG 3.54Å; F535-H544 AromaticContact CE2-NE2 3.85Å; F535-H544 HydrophobicContact CZ-CB 3.37Å; F535-H544 AromaticContact CZ-CD2 3.37Å; F535-H544 WeakPolarHBondContact CZ-CD2 3.39Å; F535-H544 AromaticContact CZ-CG 3.18Å; F535-H544 AromaticContact CZ-ND1 3.74Å; F535-H544 AromaticContact CZ-NE2 3.93Å; H540-H544 WeakPolarHBondContact O-CB 3.27Å; H540-H544 PolarHBondContact O-N 2.87Å; L541-H544 CarbonylContact O-C 3.5Å; L541-H544 WeakPolarHBondContact O-CB 3.36Å; L541-H544 PolarHBondContact O-N 3.23Å; L541-H544 VanDerWaalsContact O-N 3.08Å; H544-R546 PolarHBondContact O-N 2.8Å; H544-R546 VanDerWaalsContact O-N 3.14Å; H544-L547 VanDerWaalsContact O-CB 3.27Å; H544-L547 WeakPolarHBondContact O-CB 3.34Å; H544-L547 PolarHBondContact O-N 2.84Å; H544-H548 AromaticContact CE1-NE2 3.56Å; H544-H548 AromaticContact NE2-CD2 3.84Å; H544-H548 AromaticContact NE2-NE2 3.45Å; H544-H548 PolarHBondContact NE2-NE2 3.11Å
545T85.5Confident84.8Confident48 Ų4876.3 Ų76.329%0.29439%0.389SS..Hα-helixtrans-62.1-20.7177.352.80000112.6L541 T542 L547 H548 S549L541-T545 HydrophobicContact CD1-CG2 4.09Å; L541-T545 HydrophobicContact CG-CG2 4.41Å; L541-T545 WeakPolarHBondContact O-CG2 3.44Å; L541-T545 PolarHBondContact O-N 3.46Å; L541-T545 PolarHBondContact O-OG1 2.89Å; T542-T545 WeakPolarHBondContact CA-OG1 3.44Å; T542-T545 PolarHBondContact O-OG1 3.43Å; T545-L547 PolarHBondContact O-N 3.44Å; T545-H548 WeakPolarHBondContact O-CB 3.34Å; T545-H548 PolarHBondContact O-N 3.48Å; T545-H548 VanDerWaalsContact O-N 3.11Å; T545-S549 PolarHBondContact O-N 2.94Å; T545-S549 PolarHBondContact O-OG 3.01Å
546R85.3Confident84.8Confident65 Ų6574.4 Ų74.425%0.24538%0.381CS..Hα-helixtrans-65.2-25.9172.2-62.4170.9-175.7-150.2-11.1113.2E543 H544 H548 G550 E551 S564E543-R546 WeakPolarHBondContact O-CB 3.42Å; E543-R546 PolarHBondContact O-N 3.14Å; H544-R546 PolarHBondContact O-N 2.8Å; H544-R546 VanDerWaalsContact O-N 3.14Å; R546-H548 PolarHBondContact O-N 3.43Å; R546-G550 PolarHBondContact O-N 3.46Å; R546-G550 VanDerWaalsContact O-N 3.1Å; R546-E551 PolarHBondContact O-N 3.4Å; R546-S564 PolarHBondContact NH1-O 3.12Å
547L81.1Confident84.8Confident98 Ų9875.3 Ų75.351%0.51340%0.398SS..Hα-helixtrans-70.5-25.4175.3-58.5175.8000111.6H544 T545 W565H544-L547 VanDerWaalsContact O-CB 3.27Å; H544-L547 WeakPolarHBondContact O-CB 3.34Å; H544-L547 PolarHBondContact O-N 2.84Å; T545-L547 PolarHBondContact O-N 3.44Å; L547-W565 HydrophobicContact CD2-CH2 3.97Å; L547-W565 HydrophobicContact CD2-CZ2 4.03Å
548H80.5Confident84.6Confident69 Ų6975.2 Ų75.232%0.31940%0.401SS..Hα-helixtrans-83.9-48.9176.5-75.8-69.7000111.9E530 C531 H544 T545 R546 G550E530-H548 WeakPolarHBondContact OE2-CB 3.28Å; E530-H548 IonicContact OE2-CE1 3.32Å; E530-H548 IonicContact OE2-CG 2.72Å; E530-H548 IonicContact OE2-ND1 3.92Å; E530-H548 PolarHBondContact OE2-ND1 2.92Å; E530-H548 VanDerWaalsContact OE2-ND1 3.09Å; C531-H548 PolarHBondContact SG-NE2 3.47Å; H544-H548 AromaticContact CE1-NE2 3.56Å; H544-H548 AromaticContact NE2-CD2 3.84Å; H544-H548 AromaticContact NE2-NE2 3.45Å; H544-H548 PolarHBondContact NE2-NE2 3.11Å; T545-H548 WeakPolarHBondContact O-CB 3.34Å; T545-H548 PolarHBondContact O-N 3.48Å; T545-H548 VanDerWaalsContact O-N 3.11Å; R546-H548 PolarHBondContact O-N 3.43Å; H548-G550 PolarHBondContact O-N 3.37Å
549S83.1Confident84.6Confident69 Ų6968.8 Ų68.848%0.48338%0.382SS..Hα-helixtrans-72.6-11-179.663.50000113.8T545 E551T545-S549 PolarHBondContact O-N 2.94Å; T545-S549 PolarHBondContact O-OG 3.01Å; S549-E551 PolarHBondContact O-N 3.09Å; S549-E551 VanDerWaalsContact O-N 3.13Å; S549-E551 WeakPolarHBondContact OG-CB 3.48Å; S549-E551 WeakPolarHBondContact OG-CG 3.5Å; S549-E551 PolarHBondContact OG-N 3.31Å
550G77.5Confident84.5Confident54 Ų5472.6 Ų72.656%0.55739%0.393SS*.  trans63.513.1-172.200000113.4R546 H548 E552R546-G550 PolarHBondContact O-N 3.46Å; R546-G550 VanDerWaalsContact O-N 3.1Å; H548-G550 PolarHBondContact O-N 3.37Å; G550-E552 PolarHBondContact O-N 3.41Å
551E79.8Confident84.4Confident117 Ų11774.4 Ų74.455%0.54740%0.399SS..  trans-66.3122.9-179.6-78.4-175.9-179.700110.4R546 S549 P553R546-E551 PolarHBondContact O-N 3.4Å; S549-E551 PolarHBondContact O-N 3.09Å; S549-E551 VanDerWaalsContact O-N 3.13Å; S549-E551 WeakPolarHBondContact OG-CB 3.48Å; S549-E551 WeakPolarHBondContact OG-CG 3.5Å; S549-E551 PolarHBondContact OG-N 3.31Å; E551-P553 VanDerWaalsContact O-CD 3.31Å; E551-P553 WeakPolarHBondContact O-CD 3.42Å
552E83Confident84.2Confident93 Ų9375 Ų7544%0.43541%0.406SS..  trans-118.475.5177-62.5-162.3130.200111.8G550 F554 S562 F563G550-E552 PolarHBondContact O-N 3.41Å; E552-F554 PolarHBondContact O-N 3.36Å; E552-S562 VanDerWaalsContact CB-CB 3.44Å; E552-S562 WeakPolarHBondContact CB-OG 3.41Å; E552-S562 VanDerWaalsContact CD-O 3.32Å; E552-S562 VanDerWaalsContact OE2-C 3.27Å; E552-S562 WeakPolarHBondContact OE2-CB 3.5Å; E552-S562 VanDerWaalsContact OE2-O 3.09Å; E552-S562 PolarHBondContact OE2-OG 2.92Å; E552-F563 CarbonylContact C-O 3.58Å; E552-F563 WeakPolarHBondContact CA-O 3.21Å
553P84.7Confident84.1Confident72 Ų7273.6 Ų73.647%0.46839%0.394SS..  trans-68.9-10-171.2-2033.1000114.9E551E551-P553 VanDerWaalsContact O-CD 3.31Å; E551-P553 WeakPolarHBondContact O-CD 3.42Å
554F87.4Confident84.1Confident55 Ų5570.6 Ų70.624%0.24138%0.382CS..EExtended strand (participates in β ladder)trans-109.585.1-174.4-54.7-73000110.1E552 F563 S564 K566 M569E552-F554 PolarHBondContact O-N 3.36Å; F554-F563 WeakPolarHBondContact CB-O 3.38Å; F554-F563 WeakPolarHBondContact CD2-O 3.41Å; F554-F563 PolarHBondContact N-O 2.8Å; F554-F563 PolarHBondContact O-N 3.14Å; F554-S564 WeakPolarHBondContact CE2-O 3.41Å; F554-K566 HydrophobicContact CD1-CB 3.9Å; F554-K566 HydrophobicContact CD1-CG 4.22Å; F554-K566 HydrophobicContact CD2-CB 4.27Å; F554-K566 HydrophobicContact CE1-CB 3.72Å; F554-K566 HydrophobicContact CE1-CD 4.24Å; F554-K566 HydrophobicContact CE1-CG 4.19Å; F554-K566 HydrophobicContact CE2-CB 4.07Å; F554-K566 VanDerWaalsContact CE2-N 3.3Å; F554-K566 HydrophobicContact CG-CB 4.18Å; F554-K566 HydrophobicContact CZ-CB 3.79Å; F554-M569 HydrophobicContact CB-CB 3.84Å; F554-M569 HydrophobicContact CB-CE 4.39Å; F554-M569 HydrophobicContact CB-CG 4.19Å
555Q86.9Confident84Confident129 Ų12974.4 Ų74.460%0.60340%0.395SS*.EExtended strand (participates in β ladder)trans-74.3139.8173.2-164.9176.5-1.800111.1
556C87.6Confident84Confident3 Ų377.7 Ų77.72%0.0241%0.406CS..  trans-70.9132.2167.6-169.50000109.4E558 C559 K561 H572 H576C556-E558 PolarHBondContact O-N 2.86Å; C556-C559 WeakPolarHBondContact CB-O 3.48Å; C556-K561 WeakPolarHBondContact CB-O 3.04Å; C556-K561 PolarHBondContact N-O 2.78Å; C556-H572 VanDerWaalsContact SG-CD2 3.52Å; C556-H572 PolarHBondContact SG-NE2 3.35Å; C556-H572 VanDerWaalsContact SG-NE2 3.45Å; C556-H576 PolarHBondContact SG-NE2 3.44Å; C556-H576 VanDerWaalsContact SG-NE2 3.4Å
557P85.8Confident83.8Confident100 Ų10077.3 Ų77.365%0.64942%0.417SS*.SBendtrans-71.6-14.7174.828.3-33.6000113.4Q573P557-Q573 VanDerWaalsContact CD-NE2 3.31Å
558E81Confident83.9Confident93 Ų9374.6 Ų74.644%0.43541%0.406SS..SBendtrans-107.6-7.7-172.9-65170.3-135.200112.9C556 H576C556-E558 PolarHBondContact O-N 2.86Å; E558-H576 WeakPolarHBondContact OE2-CB 3.48Å; E558-H576 IonicContact OE2-CD2 3.86Å; E558-H576 IonicContact OE2-CG 2.86Å; E558-H576 IonicContact OE2-ND1 3.63Å
559C87.3Confident84.2Confident36 Ų3672.4 Ų72.424%0.24340%0.396CS..SBendtrans-158.8170.816969.40000112.2C556 K561 H572 H576C556-C559 WeakPolarHBondContact CB-O 3.48Å; C559-K561 PolarHBondContact O-N 3.42Å; C559-H572 PolarHBondContact SG-NE2 2.71Å; C559-H576 PolarHBondContact SG-NE2 2.88Å; C559-H576 VanDerWaalsContact SG-NE2 3.36Å
560D84.6Confident84.1Confident150 Ų15074.9 Ų74.980%0.80240%0.398SS*.SBendtrans-74.19.4-177.1-56.5-44.3000114.8S562D560-S562 PolarHBondContact O-N 3.43Å
561K84.4Confident84.2Confident118 Ų11876.1 Ų76.151%0.51339%0.388SS..  trans-78.3121.2177.8-65.9-178.1-176.8178.10110.5C556 C559 F563C556-K561 WeakPolarHBondContact CB-O 3.04Å; C556-K561 PolarHBondContact N-O 2.78Å; C559-K561 PolarHBondContact O-N 3.42Å; K561-F563 HydrophobicContact CB-CE2 3.81Å; K561-F563 HydrophobicContact CB-CZ 3.88Å
562S85.1Confident84.4Confident40 Ų4071.3 Ų71.328%0.2837%0.366SS..EExtended strand (participates in β ladder)trans-100.8156.9169470000111.1E552 D560E552-S562 VanDerWaalsContact CB-CB 3.44Å; E552-S562 WeakPolarHBondContact CB-OG 3.41Å; E552-S562 VanDerWaalsContact CD-O 3.32Å; E552-S562 VanDerWaalsContact OE2-C 3.27Å; E552-S562 WeakPolarHBondContact OE2-CB 3.5Å; E552-S562 VanDerWaalsContact OE2-O 3.09Å; E552-S562 PolarHBondContact OE2-OG 2.92Å; D560-S562 PolarHBondContact O-N 3.43Å
563F85.6Confident84.3Confident41 Ų4169 Ų6918%0.1836%0.355CS..EExtended strand (participates in β ladder)trans-137.8145-179.6-58.2-91.7000110.9E552 F554 K561 W565 M569 H572E552-F563 CarbonylContact C-O 3.58Å; E552-F563 WeakPolarHBondContact CA-O 3.21Å; F554-F563 WeakPolarHBondContact CB-O 3.38Å; F554-F563 WeakPolarHBondContact CD2-O 3.41Å; F554-F563 PolarHBondContact N-O 2.8Å; F554-F563 PolarHBondContact O-N 3.14Å; K561-F563 HydrophobicContact CB-CE2 3.81Å; K561-F563 HydrophobicContact CB-CZ 3.88Å; F563-W565 VanDerWaalsContact C-N 3.28Å; F563-W565 PolarHBondContact O-N 2.76Å; F563-M569 HydrophobicContact CB-CB 4.11Å; F563-M569 HydrophobicContact CD2-CB 3.62Å; F563-M569 HydrophobicContact CD2-CG 4.06Å; F563-M569 HydrophobicContact CE2-CB 4.42Å; F563-M569 HydrophobicContact CG-CB 4.06Å; F563-H572 HydrophobicContact CE1-CB 3.97Å; F563-H572 HydrophobicContact CE2-CB 3.7Å; F563-H572 AromaticContact CE2-CD2 3.31Å; F563-H572 WeakPolarHBondContact CE2-CD2 3.21Å; F563-H572 AromaticContact CE2-CG 3.52Å; F563-H572 HydrophobicContact CZ-CB 3.31Å; F563-H572 AromaticContact CZ-CD2 3.48Å; F563-H572 VanDerWaalsContact CZ-CD2 3.48Å; F563-H572 WeakPolarHBondContact CZ-CD2 3.2Å; F563-H572 AromaticContact CZ-CG 3.19Å; F563-H572 AromaticContact CZ-ND1 3.83Å
564S83.8Confident84.1Confident17 Ų1769 Ų6912%0.11935%0.346CS..SBendtrans-67.3-26.5173.6590000113.7R546 F554R546-S564 PolarHBondContact NH1-O 3.12Å; F554-S564 WeakPolarHBondContact CE2-O 3.41Å
565W84.5Confident83.5Confident95 Ų9572 Ų7236%0.3636%0.362SS..SBendtrans-124.2136.3-177.7-58.6-56.6000113.6E543 L547 F563 A567 S568 M569E543-W565 PolarHBondContact OE1-NE1 2.97Å; L547-W565 HydrophobicContact CD2-CH2 3.97Å; L547-W565 HydrophobicContact CD2-CZ2 4.03Å; F563-W565 VanDerWaalsContact C-N 3.28Å; F563-W565 PolarHBondContact O-N 2.76Å; W565-A567 VanDerWaalsContact C-N 3.26Å; W565-A567 PolarHBondContact O-N 2.91Å; W565-S568 WeakPolarHBondContact O-CB 3.49Å; W565-S568 PolarHBondContact O-N 3.25Å; W565-S568 VanDerWaalsContact O-N 3.13Å; W565-M569 PolarHBondContact O-N 3.36Å; W565-M569 VanDerWaalsContact O-N 3.12Å
566K84Confident83.2Confident118 Ų11869.2 Ų69.251%0.51335%0.349SS..Hα-helixtrans-60-34.6177.3-173.2169.9-176.5167.80113.2F554 M569 K570F554-K566 HydrophobicContact CD1-CB 3.9Å; F554-K566 HydrophobicContact CD1-CG 4.22Å; F554-K566 HydrophobicContact CD2-CB 4.27Å; F554-K566 HydrophobicContact CE1-CB 3.72Å; F554-K566 HydrophobicContact CE1-CD 4.24Å; F554-K566 HydrophobicContact CE1-CG 4.19Å; F554-K566 HydrophobicContact CE2-CB 4.07Å; F554-K566 VanDerWaalsContact CE2-N 3.3Å; F554-K566 HydrophobicContact CG-CB 4.18Å; F554-K566 HydrophobicContact CZ-CB 3.79Å; K566-M569 HydrophobicContact CG-CE 4.35Å; K566-K570 WeakPolarHBondContact O-CB 3.47Å; K566-K570 WeakPolarHBondContact O-CG 3.4Å; K566-K570 PolarHBondContact O-N 3.19Å
567A81Confident82.8Confident57 Ų5776.4 Ų76.447%0.47138%0.375SS..Hα-helixtrans-64-46.2177.300000110.4W565 M569 K570 F571W565-A567 VanDerWaalsContact C-N 3.26Å; W565-A567 PolarHBondContact O-N 2.91Å; A567-M569 PolarHBondContact O-N 3.22Å; A567-K570 PolarHBondContact O-N 3.25Å; A567-F571 HydrophobicContact CB-CD2 4.42Å; A567-F571 HydrophobicContact CB-CE2 4.13Å; A567-F571 WeakPolarHBondContact O-CD2 3.39Å; A567-F571 WeakPolarHBondContact O-CG 3.44Å; A567-F571 PolarHBondContact O-N 3.47Å
568S83.3Confident82Confident41 Ų4177.4 Ų77.429%0.28738%0.375SS..Hα-helixtrans-59.6-45.6176.5-54.10000112.1W565 K570 F571 H572W565-S568 WeakPolarHBondContact O-CB 3.49Å; W565-S568 PolarHBondContact O-N 3.25Å; W565-S568 VanDerWaalsContact O-N 3.13Å; S568-K570 PolarHBondContact O-N 3.18Å; S568-F571 PolarHBondContact O-N 3.23Å; S568-H572 WeakPolarHBondContact O-CB 3.26Å; S568-H572 PolarHBondContact O-N 3.24Å
569M86.7Confident81.8Confident23 Ų2377.1 Ų77.111%0.11337%0.374CS..Hα-helixtrans-59.5-46.2174.2178.4-84-7500111.8F554 F563 W565 K566 A567 F571 H572 Q573F554-M569 HydrophobicContact CB-CB 3.84Å; F554-M569 HydrophobicContact CB-CE 4.39Å; F554-M569 HydrophobicContact CB-CG 4.19Å; F563-M569 HydrophobicContact CB-CB 4.11Å; F563-M569 HydrophobicContact CD2-CB 3.62Å; F563-M569 HydrophobicContact CD2-CG 4.06Å; F563-M569 HydrophobicContact CE2-CB 4.42Å; F563-M569 HydrophobicContact CG-CB 4.06Å; W565-M569 PolarHBondContact O-N 3.36Å; W565-M569 VanDerWaalsContact O-N 3.12Å; K566-M569 HydrophobicContact CG-CE 4.35Å; A567-M569 PolarHBondContact O-N 3.22Å; M569-F571 VanDerWaalsContact C-N 3.32Å; M569-F571 PolarHBondContact O-N 3.42Å; M569-H572 WeakPolarHBondContact O-CB 3.47Å; M569-H572 PolarHBondContact O-N 3.06Å; M569-Q573 WeakPolarHBondContact O-CG 3.45Å; M569-Q573 PolarHBondContact O-N 2.69Å; M569-Q573 HydrophobicContact SD-CG 3.9Å; M569-Q573 PolarHBondContact SD-OE1 2.96Å; M569-Q573 VanDerWaalsContact SD-OE1 3.41Å
570K82.8Confident81.5Confident121 Ų12179.9 Ų79.953%0.52638%0.382SS..Hα-helixtrans-61.5-37.9176.7-83-169.3170.4-161.20113.4K566 A567 S568K566-K570 WeakPolarHBondContact O-CB 3.47Å; K566-K570 WeakPolarHBondContact O-CG 3.4Å; K566-K570 PolarHBondContact O-N 3.19Å; A567-K570 PolarHBondContact O-N 3.25Å; S568-K570 PolarHBondContact O-N 3.18Å
571F78.8Confident81.3Confident79 Ų7976.7 Ų76.735%0.34637%0.369SS..Hα-helixtrans-69.5-40.1175.8-72.2-59.6000111.1A567 S568 M569 Q573 R574A567-F571 HydrophobicContact CB-CD2 4.42Å; A567-F571 HydrophobicContact CB-CE2 4.13Å; A567-F571 WeakPolarHBondContact O-CD2 3.39Å; A567-F571 WeakPolarHBondContact O-CG 3.44Å; A567-F571 PolarHBondContact O-N 3.47Å; S568-F571 PolarHBondContact O-N 3.23Å; M569-F571 VanDerWaalsContact C-N 3.32Å; M569-F571 PolarHBondContact O-N 3.42Å; F571-Q573 VanDerWaalsContact C-N 3.32Å; F571-Q573 PolarHBondContact O-N 2.73Å; F571-R574 WeakPolarHBondContact O-CB 3.24Å; F571-R574 PolarHBondContact O-N 3.1Å; F571-R574 VanDerWaalsContact O-N 3.11Å
572H83.2Confident81.4Confident16 Ų1673.8 Ų73.87%0.07436%0.357CS..Hα-helixtrans-60.7-40.1174.1167.663.5000112.2C556 C559 F563 S568 M569 R574 M575 H576C556-H572 VanDerWaalsContact SG-CD2 3.52Å; C556-H572 PolarHBondContact SG-NE2 3.35Å; C556-H572 VanDerWaalsContact SG-NE2 3.45Å; C559-H572 PolarHBondContact SG-NE2 2.71Å; F563-H572 HydrophobicContact CE1-CB 3.97Å; F563-H572 HydrophobicContact CE2-CB 3.7Å; F563-H572 AromaticContact CE2-CD2 3.31Å; F563-H572 WeakPolarHBondContact CE2-CD2 3.21Å; F563-H572 AromaticContact CE2-CG 3.52Å; F563-H572 HydrophobicContact CZ-CB 3.31Å; F563-H572 AromaticContact CZ-CD2 3.48Å; F563-H572 VanDerWaalsContact CZ-CD2 3.48Å; F563-H572 WeakPolarHBondContact CZ-CD2 3.2Å; F563-H572 AromaticContact CZ-CG 3.19Å; F563-H572 AromaticContact CZ-ND1 3.83Å; S568-H572 WeakPolarHBondContact O-CB 3.26Å; S568-H572 PolarHBondContact O-N 3.24Å; M569-H572 WeakPolarHBondContact O-CB 3.47Å; M569-H572 PolarHBondContact O-N 3.06Å; H572-R574 PolarHBondContact O-N 3.49Å; H572-R574 VanDerWaalsContact O-N 3.14Å; H572-M575 VanDerWaalsContact O-CB 3.25Å; H572-M575 WeakPolarHBondContact O-CB 3.47Å; H572-M575 PolarHBondContact O-N 3.11Å; H572-H576 AromaticContact CE1-NE2 3.59Å; H572-H576 AromaticContact NE2-CD2 3.79Å; H572-H576 AromaticContact NE2-NE2 3.21Å; H572-H576 PolarHBondContact NE2-NE2 3.08Å
573Q81.2Confident81.5Confident45 Ų4574.7 Ų74.721%0.2137%0.367CS..Hα-helixtrans-57.2-28.7174.2-73.6-177.4-47.900113.6P557 M569 F571 M575 H576 R577P557-Q573 VanDerWaalsContact CD-NE2 3.31Å; M569-Q573 WeakPolarHBondContact O-CG 3.45Å; M569-Q573 PolarHBondContact O-N 2.69Å; M569-Q573 HydrophobicContact SD-CG 3.9Å; M569-Q573 PolarHBondContact SD-OE1 2.96Å; M569-Q573 VanDerWaalsContact SD-OE1 3.41Å; F571-Q573 VanDerWaalsContact C-N 3.32Å; F571-Q573 PolarHBondContact O-N 2.73Å; Q573-M575 PolarHBondContact O-N 2.95Å; Q573-H576 PolarHBondContact O-N 3.46Å; Q573-R577 PolarHBondContact O-N 3.26Å
574R81.1Confident81.7Confident73 Ų7373.3 Ų73.328%0.27536%0.362SS..Hα-helixtrans-65.8-26.3174.7-61.3-179.3-176.4176.2-4.2112.7F571 H572 H576 R577 D578 E579F571-R574 WeakPolarHBondContact O-CB 3.24Å; F571-R574 PolarHBondContact O-N 3.1Å; F571-R574 VanDerWaalsContact O-N 3.11Å; H572-R574 PolarHBondContact O-N 3.49Å; H572-R574 VanDerWaalsContact O-N 3.14Å; R574-H576 VanDerWaalsContact C-N 3.33Å; R574-R577 PolarHBondContact O-N 3.1Å; R574-D578 PolarHBondContact O-N 3.31Å; R574-E579 HydrophobicContact CB-CB 4.31Å; R574-E579 PolarHBondContact O-N 2.81Å
575M75.4Confident81.9Confident118 Ų11876.5 Ų76.558%0.58140%0.397SS*.Hα-helixtrans-68.7-32.2175.7-63.7-173.959.200112.3H572 Q573 R577 D578H572-M575 VanDerWaalsContact O-CB 3.25Å; H572-M575 WeakPolarHBondContact O-CB 3.47Å; H572-M575 PolarHBondContact O-N 3.11Å; Q573-M575 PolarHBondContact O-N 2.95Å; M575-R577 VanDerWaalsContact C-N 3.31Å; M575-D578 PolarHBondContact O-N 3.03Å
576H79.9Confident81.9Confident70 Ų7078.3 Ų78.332%0.32441%0.41SS..Hα-helixtrans-70.6-31.6175.9-71.9-74.7000112.7C556 E558 C559 H572 Q573 R574 D578C556-H576 PolarHBondContact SG-NE2 3.44Å; C556-H576 VanDerWaalsContact SG-NE2 3.4Å; E558-H576 WeakPolarHBondContact OE2-CB 3.48Å; E558-H576 IonicContact OE2-CD2 3.86Å; E558-H576 IonicContact OE2-CG 2.86Å; E558-H576 IonicContact OE2-ND1 3.63Å; C559-H576 PolarHBondContact SG-NE2 2.88Å; C559-H576 VanDerWaalsContact SG-NE2 3.36Å; H572-H576 AromaticContact CE1-NE2 3.59Å; H572-H576 AromaticContact NE2-CD2 3.79Å; H572-H576 AromaticContact NE2-NE2 3.21Å; H572-H576 PolarHBondContact NE2-NE2 3.08Å; Q573-H576 PolarHBondContact O-N 3.46Å; R574-H576 VanDerWaalsContact C-N 3.33Å; H576-D578 VanDerWaalsContact C-N 3.31Å
577R79.1Confident82.2Confident154 Ų15474.5 Ų74.558%0.58140%0.397SS*.THydrogen-bonded Turntrans-89.40.8179.9-57.6-177.5179.4-158.3-7.5113.4Q573 R574 M575 E579Q573-R577 PolarHBondContact O-N 3.26Å; R574-R577 PolarHBondContact O-N 3.1Å; M575-R577 VanDerWaalsContact C-N 3.31Å; R577-E579 HydrophobicContact CB-CB 4.26Å; R577-E579 HydrophobicContact CB-CG 3.72Å; R577-E579 WeakPolarHBondContact CD-OE1 3.09Å; R577-E579 IonicContact NH1-OE1 2.97Å; R577-E579 PolarHBondContact O-N 2.88Å
578D69.3Low82.4Confident121 Ų12179.9 Ų79.965%0.64742%0.418SS*.THydrogen-bonded Turntrans45.627-166.8-76.6-53.8000113.7R574 M575 H576 K580R574-D578 PolarHBondContact O-N 3.31Å; M575-D578 PolarHBondContact O-N 3.03Å; H576-D578 VanDerWaalsContact C-N 3.31Å; D578-K580 PolarHBondContact O-N 3.36Å
579E77.1Confident82.6Confident87 Ų8783.2 Ų83.241%0.40743%0.428SS..  trans-73.4103.8179.9-80.6178.4-156.600108.1R574 R577 P581R574-E579 HydrophobicContact CB-CB 4.31Å; R574-E579 PolarHBondContact O-N 2.81Å; R577-E579 HydrophobicContact CB-CB 4.26Å; R577-E579 HydrophobicContact CB-CG 3.72Å; R577-E579 WeakPolarHBondContact CD-OE1 3.09Å; R577-E579 IonicContact NH1-OE1 2.97Å; R577-E579 PolarHBondContact O-N 2.88Å; E579-P581 WeakPolarHBondContact O-CD 3.34Å
580K79.7Confident82.5Confident94 Ų9485 Ų8541%0.40944%0.44SS..  trans-114.878.6175.2-68.8169.3-179.9174.20109.9D578 F582 T590 Y591 T592D578-K580 PolarHBondContact O-N 3.36Å; K580-F582 PolarHBondContact O-N 3.27Å; K580-F582 VanDerWaalsContact O-N 3.09Å; K580-T590 WeakPolarHBondContact CB-OG1 3.4Å; K580-T590 WeakPolarHBondContact CD-OG1 3.37Å; K580-Y591 CarbonylContact C-O 3.59Å; K580-Y591 VanDerWaalsContact C-O 3.28Å; K580-Y591 WeakPolarHBondContact CA-O 3.47Å; K580-T592 HydrophobicContact CG-CG2 3.76Å
581P82.1Confident82.6Confident82 Ų8281.2 Ų81.253%0.53242%0.423SS..  trans-67.8-15.2-169.7-19.233.2000114.1E579E579-P581 WeakPolarHBondContact O-CD 3.34Å
582F86.2Confident82.8Confident58 Ų5878.6 Ų78.625%0.25441%0.413SS..EExtended strand (participates in β ladder)trans-101.988-172.7-55.6-72.4000109.6K580 T590 Y591 T592 Q594 L597K580-F582 PolarHBondContact O-N 3.27Å; K580-F582 VanDerWaalsContact O-N 3.09Å; F582-T590 CarbonylContact O-C 3.55Å; F582-T590 WeakPolarHBondContact O-CA 3.33Å; F582-Y591 WeakPolarHBondContact CD2-O 3.4Å; F582-Y591 PolarHBondContact N-O 3.15Å; F582-Y591 PolarHBondContact O-N 2.85Å; F582-T592 WeakPolarHBondContact CE2-O 3.36Å; F582-Q594 HydrophobicContact CD1-CB 4.23Å; F582-Q594 HydrophobicContact CE1-CB 3.98Å; F582-Q594 HydrophobicContact CZ-CB 4.13Å; F582-L597 HydrophobicContact CB-CB 4.07Å; F582-L597 HydrophobicContact CB-CD2 3.9Å
583A86.4Confident82.8Confident59 Ų5981 Ų8149%0.48842%0.424SS..EExtended strand (participates in β ladder)trans-81.9143.9175.800000111.6T590A583-T590 HydrophobicContact CB-CG2 3.9Å
584C89.9Confident83Confident11 Ų1183.4 Ų83.47%0.07444%0.435CS..  trans-74.2138162.9-174.70000109.6E586 C587 K589 L597 H600C584-E586 VanDerWaalsContact C-N 3.31Å; C584-E586 PolarHBondContact SG-N 3.3Å; C584-C587 WeakPolarHBondContact CB-O 3.2Å; C584-K589 PolarHBondContact N-O 3.44Å; C584-L597 HydrophobicContact CB-CD1 4.04Å; C584-H600 WeakPolarHBondContact CB-NE2 3.35Å; C584-H600 PolarHBondContact SG-NE2 3.43Å
585G88.1Confident83.2Confident84 Ų8483.6 Ų83.687%0.86645%0.448SS*.SBendtrans-78.9-14.3174.100000114
586E85.4Confident83.8Confident134 Ų13481.4 Ų81.463%0.62644%0.436SS*.SBendtrans-107.8-8.2-175.4-63.6-177.4-14900113.6C584 H604C584-E586 VanDerWaalsContact C-N 3.31Å; C584-E586 PolarHBondContact SG-N 3.3Å; E586-H604 VanDerWaalsContact CB-CE1 3.41Å; E586-H604 WeakPolarHBondContact CB-CE1 3.46Å; E586-H604 WeakPolarHBondContact CB-ND1 3.45Å; E586-H604 WeakPolarHBondContact OE2-CB 3.33Å; E586-H604 IonicContact OE2-CE1 3.9Å; E586-H604 IonicContact OE2-CG 3.12Å; E586-H604 IonicContact OE2-ND1 2.76Å; E586-H604 PolarHBondContact OE2-ND1 3.3Å
587C89.3Confident84.2Confident37 Ų3778.8 Ų78.825%0.2542%0.424CS..SBendtrans-155.7166.1172.872.70000111.8C584 K589 H600C584-C587 WeakPolarHBondContact CB-O 3.2Å; C587-K589 PolarHBondContact O-N 2.8Å; C587-H600 PolarHBondContact SG-CE1 3.33Å; C587-H600 PolarHBondContact SG-NE2 3.04Å
588D85.6Confident84.6Confident171 Ų17174.3 Ų74.391%0.91441%0.414SS*.SBendtrans-73.712.9-176.2-53.8-45.8000114.8
589K87.1Confident85.5Confident111 Ų11172.7 Ų72.748%0.48340%0.403SS..  trans-83125.1-178.6-65.8179.6-176170.60110.7C584 C587 Y591C584-K589 PolarHBondContact N-O 3.44Å; C587-K589 PolarHBondContact O-N 2.8Å; K589-Y591 HydrophobicContact CB-CE2 3.87Å
590T85.3Confident86.1Confident59 Ų5969 Ų6936%0.36239%0.385SS..EExtended strand (participates in β ladder)trans-112.5147.2174.958.60000110.8K580 F582 A583K580-T590 WeakPolarHBondContact CB-OG1 3.4Å; K580-T590 WeakPolarHBondContact CD-OG1 3.37Å; F582-T590 CarbonylContact O-C 3.55Å; F582-T590 WeakPolarHBondContact O-CA 3.33Å; A583-T590 HydrophobicContact CB-CG2 3.9Å
591Y85.3Confident86.5Confident43 Ų4367.6 Ų67.617%0.16938%0.382CS..EExtended strand (participates in β ladder)trans-126.9150.2-174-63.2-81.1000111.9K580 F582 K589 Q596 L597 H600K580-Y591 CarbonylContact C-O 3.59Å; K580-Y591 VanDerWaalsContact C-O 3.28Å; K580-Y591 WeakPolarHBondContact CA-O 3.47Å; F582-Y591 WeakPolarHBondContact CD2-O 3.4Å; F582-Y591 PolarHBondContact N-O 3.15Å; F582-Y591 PolarHBondContact O-N 2.85Å; K589-Y591 HydrophobicContact CB-CE2 3.87Å; Y591-Q596 HydrophobicContact CD1-CB 3.56Å; Y591-Q596 HydrophobicContact CE1-CB 4.38Å; Y591-Q596 HydrophobicContact CG-CB 3.96Å; Y591-L597 HydrophobicContact CD2-CB 4Å; Y591-L597 HydrophobicContact CD2-CD1 3.97Å; Y591-L597 HydrophobicContact CE2-CD1 4.29Å; Y591-L597 HydrophobicContact CG-CB 4.4Å; Y591-H600 HydrophobicContact CD2-CB 4.47Å; Y591-H600 HydrophobicContact CE1-CB 4.15Å; Y591-H600 HydrophobicContact CE2-CB 3.59Å; Y591-H600 AromaticContact CE2-CD2 3.39Å; Y591-H600 WeakPolarHBondContact CE2-CD2 3.46Å; Y591-H600 AromaticContact CE2-CG 3.43Å; Y591-H600 VanDerWaalsContact CE2-CG 3.43Å; Y591-H600 VanDerWaalsContact CZ-CB 3.4Å; Y591-H600 AromaticContact CZ-CD2 3.84Å; Y591-H600 AromaticContact CZ-CG 3.39Å; Y591-H600 AromaticContact CZ-ND1 3.88Å; Y591-H600 VanDerWaalsContact OH-CB 3.31Å; Y591-H600 WeakPolarHBondContact OH-CB 3.45Å; Y591-H600 PolarHBondContact OH-ND1 3.02Å
592T82.2Confident86.9Confident24 Ų2466.1 Ų66.115%0.14737%0.366CS..SBendtrans-82.5-22.9177.2500000112.1K580 F582 Q596K580-T592 HydrophobicContact CG-CG2 3.76Å; F582-T592 WeakPolarHBondContact CE2-O 3.36Å; T592-Q596 PolarHBondContact OG1-OE1 3.11Å
593H83.2Confident86.9Confident67 Ų6767.8 Ų67.831%0.3138%0.377SS..SBendtrans-124.8138.8-178.7-69.6-133.8000111.7S595 Q596 L597H593-S595 PolarHBondContact O-N 2.82Å; H593-Q596 HydrophobicContact CB-CB 4.41Å; H593-Q596 HydrophobicContact CB-CG 3.98Å; H593-Q596 WeakPolarHBondContact O-CB 3.48Å; H593-Q596 PolarHBondContact O-N 3.3Å; H593-L597 PolarHBondContact O-N 3.31Å
594Q85.9Confident86.9Confident94 Ų9468 Ų6844%0.43937%0.368SS..Hα-helixtrans-56.3-37.3173-177.662.829.300112.3F582 Q596 L597 T598F582-Q594 HydrophobicContact CD1-CB 4.23Å; F582-Q594 HydrophobicContact CE1-CB 3.98Å; F582-Q594 HydrophobicContact CZ-CB 4.13Å; Q594-Q596 VanDerWaalsContact C-N 3.28Å; Q594-Q596 PolarHBondContact O-N 2.85Å; Q594-L597 PolarHBondContact O-N 3.2Å; Q594-T598 PolarHBondContact O-N 3.13Å; Q594-T598 PolarHBondContact O-OG1 2.99Å; Q594-T598 VanDerWaalsContact O-OG1 3.12Å
595S84.7Confident86.8Confident77 Ų7770.7 Ų70.754%0.53839%0.387SS..Hα-helixtrans-63.9-33.5178.7560000112.9H593 E599H593-S595 PolarHBondContact O-N 2.82Å; S595-E599 VanDerWaalsContact O-CB 3.28Å; S595-E599 WeakPolarHBondContact O-CB 3.43Å; S595-E599 PolarHBondContact O-N 3.07Å
596Q87.2Confident86.7Confident72 Ų7268.3 Ų68.334%0.33636%0.362SS..Hα-helixtrans-71.4-39.3175.6-66.9168.1-6.800110.8Y591 T592 H593 Q594 E599 H600Y591-Q596 HydrophobicContact CD1-CB 3.56Å; Y591-Q596 HydrophobicContact CE1-CB 4.38Å; Y591-Q596 HydrophobicContact CG-CB 3.96Å; T592-Q596 PolarHBondContact OG1-OE1 3.11Å; H593-Q596 HydrophobicContact CB-CB 4.41Å; H593-Q596 HydrophobicContact CB-CG 3.98Å; H593-Q596 WeakPolarHBondContact O-CB 3.48Å; H593-Q596 PolarHBondContact O-N 3.3Å; Q594-Q596 VanDerWaalsContact C-N 3.28Å; Q594-Q596 PolarHBondContact O-N 2.85Å; Q596-E599 PolarHBondContact O-N 3.25Å; Q596-H600 WeakPolarHBondContact O-CB 3.13Å; Q596-H600 PolarHBondContact O-N 3.39Å
597L89.1Confident86.7Confident15 Ų1567.5 Ų67.58%0.07936%0.358CS..Hα-helixtrans-61.5-49171.7175.261.6000110.6F582 C584 Y591 H593 Q594 E599 H600 L601F582-L597 HydrophobicContact CB-CB 4.07Å; F582-L597 HydrophobicContact CB-CD2 3.9Å; C584-L597 HydrophobicContact CB-CD1 4.04Å; Y591-L597 HydrophobicContact CD2-CB 4Å; Y591-L597 HydrophobicContact CD2-CD1 3.97Å; Y591-L597 HydrophobicContact CE2-CD1 4.29Å; Y591-L597 HydrophobicContact CG-CB 4.4Å; H593-L597 PolarHBondContact O-N 3.31Å; Q594-L597 PolarHBondContact O-N 3.2Å; L597-E599 VanDerWaalsContact C-N 3.29Å; L597-E599 PolarHBondContact O-N 3.36Å; L597-H600 CarbonylContact O-C 3.59Å; L597-H600 WeakPolarHBondContact O-CB 3.39Å; L597-H600 PolarHBondContact O-N 3.46Å; L597-H600 VanDerWaalsContact O-N 3.09Å; L597-L601 HydrophobicContact CD1-CD1 4.42Å; L597-L601 HydrophobicContact CD1-CD2 4.33Å; L597-L601 HydrophobicContact CD1-CG 4.11Å; L597-L601 HydrophobicContact CG-CD1 4.23Å; L597-L601 HydrophobicContact CG-CG 4.37Å; L597-L601 VanDerWaalsContact O-CG 3.31Å; L597-L601 WeakPolarHBondContact O-CG 3.17Å; L597-L601 PolarHBondContact O-N 2.97Å
598T88.5Confident86.7Confident60 Ų6070.1 Ų70.137%0.36837%0.366SS..Hα-helixtrans-58.9-40.1176.6-58.90000112.4Q594Q594-T598 PolarHBondContact O-N 3.13Å; Q594-T598 PolarHBondContact O-OG1 2.99Å; Q594-T598 VanDerWaalsContact O-OG1 3.12Å
599E87.7Confident86.8Confident87 Ų8765.6 Ų65.641%0.40735%0.346SS..Hα-helixtrans-64.5-42.1174.3-176.6179.9145.500111.9S595 Q596 L597 R602 L621S595-E599 VanDerWaalsContact O-CB 3.28Å; S595-E599 WeakPolarHBondContact O-CB 3.43Å; S595-E599 PolarHBondContact O-N 3.07Å; Q596-E599 PolarHBondContact O-N 3.25Å; L597-E599 VanDerWaalsContact C-N 3.29Å; L597-E599 PolarHBondContact O-N 3.36Å; E599-R602 VanDerWaalsContact O-CB 3.32Å; E599-R602 WeakPolarHBondContact O-CB 3.28Å; E599-R602 PolarHBondContact O-N 3.28Å; E599-L621 HydrophobicContact CG-CD2 3.21Å; E599-L621 VanDerWaalsContact OE1-CD1 3.27Å; E599-L621 WeakPolarHBondContact OE1-CD1 3.46Å; E599-L621 WeakPolarHBondContact OE1-CD2 3.36Å
600H89Confident87Confident9 Ų963.7 Ų63.74%0.04234%0.336CS..Hα-helixtrans-66.4-39.7178.1164.764.8000112.9C584 C587 Y591 Q596 L597 R602 L603 H604C584-H600 WeakPolarHBondContact CB-NE2 3.35Å; C584-H600 PolarHBondContact SG-NE2 3.43Å; C587-H600 PolarHBondContact SG-CE1 3.33Å; C587-H600 PolarHBondContact SG-NE2 3.04Å; Y591-H600 HydrophobicContact CD2-CB 4.47Å; Y591-H600 HydrophobicContact CE1-CB 4.15Å; Y591-H600 HydrophobicContact CE2-CB 3.59Å; Y591-H600 AromaticContact CE2-CD2 3.39Å; Y591-H600 WeakPolarHBondContact CE2-CD2 3.46Å; Y591-H600 AromaticContact CE2-CG 3.43Å; Y591-H600 VanDerWaalsContact CE2-CG 3.43Å; Y591-H600 VanDerWaalsContact CZ-CB 3.4Å; Y591-H600 AromaticContact CZ-CD2 3.84Å; Y591-H600 AromaticContact CZ-CG 3.39Å; Y591-H600 AromaticContact CZ-ND1 3.88Å; Y591-H600 VanDerWaalsContact OH-CB 3.31Å; Y591-H600 WeakPolarHBondContact OH-CB 3.45Å; Y591-H600 PolarHBondContact OH-ND1 3.02Å; Q596-H600 WeakPolarHBondContact O-CB 3.13Å; Q596-H600 PolarHBondContact O-N 3.39Å; L597-H600 CarbonylContact O-C 3.59Å; L597-H600 WeakPolarHBondContact O-CB 3.39Å; L597-H600 PolarHBondContact O-N 3.46Å; L597-H600 VanDerWaalsContact O-N 3.09Å; H600-R602 PolarHBondContact O-N 3.15Å; H600-R602 VanDerWaalsContact O-N 3.07Å; H600-L603 WeakPolarHBondContact O-CB 3.49Å; H600-L603 WeakPolarHBondContact O-CG 3.44Å; H600-L603 PolarHBondContact O-N 2.89Å; H600-H604 AromaticContact CE1-CD2 3.71Å; H600-H604 AromaticContact CE1-NE2 3.39Å; H600-H604 PolarHBondContact CE1-NE2 3.3Å; H600-H604 AromaticContact NE2-CD2 3.54Å; H600-H604 AromaticContact NE2-NE2 3.28Å; H600-H604 PolarHBondContact NE2-NE2 3.3Å
601L88.6Confident87.3Confident65 Ų6567 Ų6734%0.3435%0.347SS..Hα-helixtrans-58.5-22.3176.3-70173.4000112.1L597 L603 H604 S605L597-L601 HydrophobicContact CD1-CD1 4.42Å; L597-L601 HydrophobicContact CD1-CD2 4.33Å; L597-L601 HydrophobicContact CD1-CG 4.11Å; L597-L601 HydrophobicContact CG-CD1 4.23Å; L597-L601 HydrophobicContact CG-CG 4.37Å; L597-L601 VanDerWaalsContact O-CG 3.31Å; L597-L601 WeakPolarHBondContact O-CG 3.17Å; L597-L601 PolarHBondContact O-N 2.97Å; L601-L603 PolarHBondContact O-N 2.86Å; L601-H604 WeakPolarHBondContact O-CB 3.42Å; L601-H604 PolarHBondContact O-N 3.49Å; L601-H604 VanDerWaalsContact O-N 3.15Å; L601-S605 PolarHBondContact O-N 3.07Å; L601-S605 PolarHBondContact O-OG 2.93Å
602R89.6Confident87.6Confident51 Ų5165 Ų6519%0.19234%0.34CS..Hα-helixtrans-69.3-15.7171.6-57.5178.9-175.61518.8114.2E599 H600 S605 G606 R620E599-R602 VanDerWaalsContact O-CB 3.32Å; E599-R602 WeakPolarHBondContact O-CB 3.28Å; E599-R602 PolarHBondContact O-N 3.28Å; H600-R602 PolarHBondContact O-N 3.15Å; H600-R602 VanDerWaalsContact O-N 3.07Å; R602-S605 WeakPolarHBondContact CA-OG 3.2Å; R602-G606 CarbonylContact O-C 3.55Å; R602-G606 WeakPolarHBondContact O-CA 3.48Å; R602-G606 PolarHBondContact O-N 3.39Å; R602-R620 PolarHBondContact NH1-O 3.33Å; R602-R620 VanDerWaalsContact NH1-O 3.11Å
603L86.2Confident87.9Confident93 Ų9369.2 Ų69.249%0.48737%0.367SS..Hα-helixtrans-72.3-39.2170.3-61.2179.4000110.5H600 L601H600-L603 WeakPolarHBondContact O-CB 3.49Å; H600-L603 WeakPolarHBondContact O-CG 3.44Å; H600-L603 PolarHBondContact O-N 2.89Å; L601-L603 PolarHBondContact O-N 2.86Å
604H87.4Confident88Confident65 Ų6571.7 Ų71.730%0.30138%0.379SS..Hα-helixtrans-73-51.7178-73.1-80.2000111.8E586 H600 L601 G606E586-H604 VanDerWaalsContact CB-CE1 3.41Å; E586-H604 WeakPolarHBondContact CB-CE1 3.46Å; E586-H604 WeakPolarHBondContact CB-ND1 3.45Å; E586-H604 WeakPolarHBondContact OE2-CB 3.33Å; E586-H604 IonicContact OE2-CE1 3.9Å; E586-H604 IonicContact OE2-CG 3.12Å; E586-H604 IonicContact OE2-ND1 2.76Å; E586-H604 PolarHBondContact OE2-ND1 3.3Å; H600-H604 AromaticContact CE1-CD2 3.71Å; H600-H604 AromaticContact CE1-NE2 3.39Å; H600-H604 PolarHBondContact CE1-NE2 3.3Å; H600-H604 AromaticContact NE2-CD2 3.54Å; H600-H604 AromaticContact NE2-NE2 3.28Å; H600-H604 PolarHBondContact NE2-NE2 3.3Å; L601-H604 WeakPolarHBondContact O-CB 3.42Å; L601-H604 PolarHBondContact O-N 3.49Å; L601-H604 VanDerWaalsContact O-N 3.15Å; H604-G606 PolarHBondContact O-N 2.9Å
605S88.2Confident88.2Confident67 Ų6769 Ų6947%0.46937%0.37SS..SBendtrans-70.6-13.8178.668.60000113.7L601 R602 E607L601-S605 PolarHBondContact O-N 3.07Å; L601-S605 PolarHBondContact O-OG 2.93Å; R602-S605 WeakPolarHBondContact CA-OG 3.2Å; S605-E607 PolarHBondContact O-N 3.12Å; S605-E607 VanDerWaalsContact O-N 3.09Å; S605-E607 WeakPolarHBondContact OG-CB 3.4Å; S605-E607 VanDerWaalsContact OG-CG 3.32Å; S605-E607 WeakPolarHBondContact OG-CG 3.34Å; S605-E607 PolarHBondContact OG-N 3.32Å
606G84.3Confident88.3Confident34 Ų3473.9 Ų73.935%0.35138%0.384SS..  trans69.3-1.8-174.300000114.5R602 H604 K608R602-G606 CarbonylContact O-C 3.55Å; R602-G606 WeakPolarHBondContact O-CA 3.48Å; R602-G606 PolarHBondContact O-N 3.39Å; H604-G606 PolarHBondContact O-N 2.9Å; G606-K608 PolarHBondContact O-N 3.42Å
607E86.7Confident88.5Confident116 Ų11676.1 Ų76.154%0.54239%0.393SS..  trans-58.3131.1-175.7-74.2179.7175.900112.3S605 R620S605-E607 PolarHBondContact O-N 3.12Å; S605-E607 VanDerWaalsContact O-N 3.09Å; S605-E607 WeakPolarHBondContact OG-CB 3.4Å; S605-E607 VanDerWaalsContact OG-CG 3.32Å; S605-E607 WeakPolarHBondContact OG-CG 3.34Å; S605-E607 PolarHBondContact OG-N 3.32Å; E607-R620 WeakPolarHBondContact O-CG 3.41Å
608K89.1Confident88.5Confident93 Ų9378 Ų7840%0.40441%0.405SS..  trans-12476.4175.9-69.3169.8178.8-179.70110.2G606 Y610 T618 F619 R620G606-K608 PolarHBondContact O-N 3.42Å; K608-Y610 PolarHBondContact O-N 2.87Å; K608-Y610 VanDerWaalsContact O-N 3.1Å; K608-T618 VanDerWaalsContact CD-OG1 3.26Å; K608-T618 WeakPolarHBondContact CD-OG1 3.36Å; K608-F619 CarbonylContact C-O 3.51Å; K608-F619 VanDerWaalsContact C-O 3.26Å; K608-F619 WeakPolarHBondContact CA-O 3.28Å; K608-R620 HydrophobicContact CG-CG 3.61Å
609P88.3Confident88.6Confident76 Ų7677 Ų7749%0.49440%0.396SS..  trans-66.8-16-169.5-21.433.9000114.9
610Y91.1Very high88.6Confident71 Ų7177.2 Ų77.228%0.27839%0.393SS..EExtended strand (participates in β ladder)trans-102.493.5-172.7-56.3-78000110.1K608 T618 F619 R620 L621 K622K608-Y610 PolarHBondContact O-N 2.87Å; K608-Y610 VanDerWaalsContact O-N 3.1Å; Y610-T618 CarbonylContact O-C 3.45Å; Y610-F619 WeakPolarHBondContact CB-O 3.46Å; Y610-F619 WeakPolarHBondContact CD2-O 3.42Å; Y610-F619 PolarHBondContact N-O 3.48Å; Y610-F619 VanDerWaalsContact N-O 3.09Å; Y610-F619 PolarHBondContact O-N 3.36Å; Y610-R620 WeakPolarHBondContact CD2-O 3.42Å; Y610-R620 VanDerWaalsContact CE2-O 3.31Å; Y610-R620 WeakPolarHBondContact CE2-O 3.41Å; Y610-L621 VanDerWaalsContact CD2-C 3.47Å; Y610-K622 HydrophobicContact CD1-CB 4.05Å; Y610-K622 HydrophobicContact CD1-CG 4.28Å; Y610-K622 HydrophobicContact CE1-CB 3.69Å; Y610-K622 HydrophobicContact CE1-CD 4.33Å; Y610-K622 HydrophobicContact CE1-CG 4.06Å; Y610-K622 HydrophobicContact CE2-CB 4.26Å; Y610-K622 HydrophobicContact CG-CB 4.47Å
611Q90.4Very high88.6Confident127 Ų12779 Ų7959%0.59340%0.402SS*.EExtended strand (participates in β ladder)trans-83.7140.7175.8-173.6171-2.200111.3T618Q611-T618 HydrophobicContact CB-CG2 4.04Å; Q611-T618 HydrophobicContact CG-CG2 4Å
612C91.4Very high88.5Confident3 Ų383 Ų832%0.0242%0.417CS..  trans-73.7131.3168.5-173.30000109.8E614 C615 K617 F619 L625 H628C612-E614 VanDerWaalsContact C-N 3.25Å; C612-E614 PolarHBondContact O-N 2.91Å; C612-E614 PolarHBondContact SG-N 3.29Å; C612-C615 CarbonylContact C-O 3.3Å; C612-C615 WeakPolarHBondContact CB-O 3.5Å; C612-K617 WeakPolarHBondContact CB-O 3.46Å; C612-K617 PolarHBondContact N-O 3.23Å; C612-F619 HydrophobicContact CB-CE2 4.4Å; C612-L625 HydrophobicContact CB-CD1 3.92Å; C612-H628 PolarHBondContact SG-NE2 3.45Å; C612-H628 VanDerWaalsContact SG-NE2 3.36Å
613P88.8Confident88.2Confident111 Ų11182.9 Ų82.972%0.72143%0.432SS*.SBendtrans-71.2-21.7175.228.5-33.1000112.9L629P613-L629 HydrophobicContact CG-CD2 4.37Å
614E85.5Confident88.3Confident120 Ų12082.5 Ų82.556%0.56143%0.43SS*.SBendtrans-100.6-10.3-175-63.9-178.5-13200113.8C612 H632C612-E614 VanDerWaalsContact C-N 3.25Å; C612-E614 PolarHBondContact O-N 2.91Å; C612-E614 PolarHBondContact SG-N 3.29Å; E614-H632 WeakPolarHBondContact CB-CE1 3.48Å; E614-H632 WeakPolarHBondContact CB-ND1 3.45Å; E614-H632 WeakPolarHBondContact OE2-CB 3.48Å; E614-H632 IonicContact OE2-CE1 2.69Å; E614-H632 IonicContact OE2-CG 3.47Å; E614-H632 IonicContact OE2-ND1 3.09Å; E614-H632 PolarHBondContact OE2-ND1 2.84Å
615C89.6Confident88.4Confident36 Ų3680.5 Ų80.524%0.24342%0.422CS..SBendtrans-153.7165.5171.970.80000111.8C612 K617 H628 H632C612-C615 CarbonylContact C-O 3.3Å; C612-C615 WeakPolarHBondContact CB-O 3.5Å; C615-K617 PolarHBondContact O-N 3.04Å; C615-H628 PolarHBondContact SG-NE2 2.63Å; C615-H632 PolarHBondContact SG-NE2 3.11Å; C615-H632 VanDerWaalsContact SG-NE2 3.42Å
616E88.1Confident88.3Confident181 Ų18184.8 Ų84.885%0.84643%0.432SS*.SBendtrans-71.56.3-177.1-60.3179.5175.700114.5T618E616-T618 PolarHBondContact O-N 2.81Å
617K89.9Confident88.3Confident118 Ų11884.2 Ų84.251%0.51342%0.423SS..  trans-74.3126.6-178.9-67.4177.3-176.7166.80110.9C612 C615 F619C612-K617 WeakPolarHBondContact CB-O 3.46Å; C612-K617 PolarHBondContact N-O 3.23Å; C615-K617 PolarHBondContact O-N 3.04Å; K617-F619 HydrophobicContact CB-CE2 3.81Å; K617-F619 HydrophobicContact CB-CZ 3.86Å; K617-F619 HydrophobicContact CD-CZ 4.49Å
618T90.2Very high88.4Confident54 Ų5479.2 Ų79.233%0.33140%0.399SS..EExtended strand (participates in β ladder)trans-108.4144.5173.856.40000111.2K608 Y610 Q611 E616K608-T618 VanDerWaalsContact CD-OG1 3.26Å; K608-T618 WeakPolarHBondContact CD-OG1 3.36Å; Y610-T618 CarbonylContact O-C 3.45Å; Q611-T618 HydrophobicContact CB-CG2 4.04Å; Q611-T618 HydrophobicContact CG-CG2 4Å; E616-T618 PolarHBondContact O-N 2.81Å
619F90.3Very high88.4Confident40 Ų4077.5 Ų77.518%0.17539%0.394CS..EExtended strand (participates in β ladder)trans-125.9145-176.1-58.2-88.8000110.9K608 Y610 C612 K617 N624 L625 H628K608-F619 CarbonylContact C-O 3.51Å; K608-F619 VanDerWaalsContact C-O 3.26Å; K608-F619 WeakPolarHBondContact CA-O 3.28Å; Y610-F619 WeakPolarHBondContact CB-O 3.46Å; Y610-F619 WeakPolarHBondContact CD2-O 3.42Å; Y610-F619 PolarHBondContact N-O 3.48Å; Y610-F619 VanDerWaalsContact N-O 3.09Å; Y610-F619 PolarHBondContact O-N 3.36Å; C612-F619 HydrophobicContact CB-CE2 4.4Å; K617-F619 HydrophobicContact CB-CE2 3.81Å; K617-F619 HydrophobicContact CB-CZ 3.86Å; K617-F619 HydrophobicContact CD-CZ 4.49Å; F619-N624 HydrophobicContact CB-CB 4.19Å; F619-N624 HydrophobicContact CD1-CB 3.82Å; F619-N624 HydrophobicContact CG-CB 4.28Å; F619-L625 HydrophobicContact CB-CB 4.31Å; F619-L625 HydrophobicContact CD2-CB 3.96Å; F619-L625 HydrophobicContact CD2-CD1 3.85Å; F619-L625 HydrophobicContact CE2-CD1 4.04Å; F619-L625 HydrophobicContact CG-CB 4.29Å; F619-H628 HydrophobicContact CE1-CB 3.92Å; F619-H628 HydrophobicContact CE2-CB 3.88Å; F619-H628 AromaticContact CE2-CD2 3.26Å; F619-H628 WeakPolarHBondContact CE2-CD2 3.43Å; F619-H628 AromaticContact CE2-CG 3.61Å; F619-H628 AromaticContact CE2-NE2 3.98Å; F619-H628 HydrophobicContact CZ-CB 3.41Å; F619-H628 VanDerWaalsContact CZ-CB 3.41Å; F619-H628 AromaticContact CZ-CD2 3.35Å; F619-H628 WeakPolarHBondContact CZ-CD2 3.45Å; F619-H628 AromaticContact CZ-CG 3.19Å; F619-H628 AromaticContact CZ-ND1 3.8Å; F619-H628 AromaticContact CZ-NE2 3.98Å
620R87.7Confident88.3Confident92 Ų9275.4 Ų75.435%0.34738%0.379SS..SBendtrans-74.5-29.3175.7-59.4-169.5177.1101.3-2.2112.9R602 E607 K608 Y610R602-R620 PolarHBondContact NH1-O 3.33Å; R602-R620 VanDerWaalsContact NH1-O 3.11Å; E607-R620 WeakPolarHBondContact O-CG 3.41Å; K608-R620 HydrophobicContact CG-CG 3.61Å; Y610-R620 WeakPolarHBondContact CD2-O 3.42Å; Y610-R620 VanDerWaalsContact CE2-O 3.31Å; Y610-R620 WeakPolarHBondContact CE2-O 3.41Å
621L88.6Confident88Confident45 Ų4577.8 Ų77.824%0.23639%0.392CS..SBendtrans-120.7138.4-173.6-51.3-174.3000111.3E599 Y610 G623 N624 L625E599-L621 HydrophobicContact CG-CD2 3.21Å; E599-L621 VanDerWaalsContact OE1-CD1 3.27Å; E599-L621 WeakPolarHBondContact OE1-CD1 3.46Å; E599-L621 WeakPolarHBondContact OE1-CD2 3.36Å; Y610-L621 VanDerWaalsContact CD2-C 3.47Å; L621-G623 VanDerWaalsContact C-N 3.28Å; L621-G623 PolarHBondContact O-N 2.79Å; L621-N624 HydrophobicContact CB-CB 4.34Å; L621-N624 PolarHBondContact O-N 3.24Å; L621-N624 VanDerWaalsContact O-N 3.14Å; L621-L625 PolarHBondContact O-N 2.97Å
622K87.2Confident87.8Confident150 Ų15074.8 Ų74.865%0.65238%0.378SS*.Hα-helixtrans-59.9-37.3176-170175-179.3175.30112.6Y610 N624 L625 K626Y610-K622 HydrophobicContact CD1-CB 4.05Å; Y610-K622 HydrophobicContact CD1-CG 4.28Å; Y610-K622 HydrophobicContact CE1-CB 3.69Å; Y610-K622 HydrophobicContact CE1-CD 4.33Å; Y610-K622 HydrophobicContact CE1-CG 4.06Å; Y610-K622 HydrophobicContact CE2-CB 4.26Å; Y610-K622 HydrophobicContact CG-CB 4.47Å; K622-N624 VanDerWaalsContact C-N 3.3Å; K622-N624 PolarHBondContact O-N 3.49Å; K622-L625 PolarHBondContact O-N 3.48Å; K622-K626 PolarHBondContact O-N 2.9Å
623G83.6Confident87.6Confident49 Ų4977.7 Ų77.751%0.50540%0.399SS..Hα-helixtrans-62.4-37176.900000112.9L621 K626 S627L621-G623 VanDerWaalsContact C-N 3.28Å; L621-G623 PolarHBondContact O-N 2.79Å; G623-K626 PolarHBondContact O-N 3.22Å; G623-S627 WeakPolarHBondContact O-CB 3.48Å; G623-S627 PolarHBondContact O-N 3.28Å
624N87.7Confident87.3Confident84 Ų8474.8 Ų74.845%0.44939%0.389SS..Hα-helixtrans-69.7-41177.4-66.4-3.8000111.3F619 L621 K622 S627 H628F619-N624 HydrophobicContact CB-CB 4.19Å; F619-N624 HydrophobicContact CD1-CB 3.82Å; F619-N624 HydrophobicContact CG-CB 4.28Å; L621-N624 HydrophobicContact CB-CB 4.34Å; L621-N624 PolarHBondContact O-N 3.24Å; L621-N624 VanDerWaalsContact O-N 3.14Å; K622-N624 VanDerWaalsContact C-N 3.3Å; K622-N624 PolarHBondContact O-N 3.49Å; N624-S627 PolarHBondContact O-N 2.92Å; N624-H628 VanDerWaalsContact O-CB 3.26Å; N624-H628 WeakPolarHBondContact O-CB 3.42Å; N624-H628 PolarHBondContact O-N 3.43Å
625L89Confident87.2Confident24 Ų2475.2 Ų75.213%0.12639%0.391CS..Hα-helixtrans-60.1-49.4171.3174.161.7000110.7C612 F619 L621 K622 S627 H628 L629C612-L625 HydrophobicContact CB-CD1 3.92Å; F619-L625 HydrophobicContact CB-CB 4.31Å; F619-L625 HydrophobicContact CD2-CB 3.96Å; F619-L625 HydrophobicContact CD2-CD1 3.85Å; F619-L625 HydrophobicContact CE2-CD1 4.04Å; F619-L625 HydrophobicContact CG-CB 4.29Å; L621-L625 PolarHBondContact O-N 2.97Å; K622-L625 PolarHBondContact O-N 3.48Å; L625-S627 VanDerWaalsContact C-N 3.31Å; L625-S627 PolarHBondContact O-N 2.99Å; L625-H628 CarbonylContact O-C 3.56Å; L625-H628 WeakPolarHBondContact O-CA 3.48Å; L625-H628 WeakPolarHBondContact O-CB 3.41Å; L625-H628 PolarHBondContact O-N 3.04Å; L625-L629 HydrophobicContact CD1-CD1 4.42Å; L625-L629 HydrophobicContact CD1-CD2 4.26Å; L625-L629 HydrophobicContact CD1-CG 4.07Å; L625-L629 HydrophobicContact CG-CD1 4.24Å; L625-L629 HydrophobicContact CG-CG 4.34Å; L625-L629 WeakPolarHBondContact O-CG 3.46Å; L625-L629 PolarHBondContact O-N 3.05Å
626K87.1Confident87Confident156 Ų15679 Ų7968%0.67840%0.403SS*.Hα-helixtrans-56.8-44.7178.9-173-179.7-179.4-176.20111.9K622 G623 H628 L629K622-K626 PolarHBondContact O-N 2.9Å; G623-K626 PolarHBondContact O-N 3.22Å; K626-H628 VanDerWaalsContact C-N 3.29Å; K626-H628 PolarHBondContact O-N 3.45Å; K626-L629 PolarHBondContact O-N 3.39Å
627S84.5Confident86.8Confident23 Ų2374 Ų7416%0.16139%0.387CS..Hα-helixtrans-67.7-30.7176.7-179.50000112.9G623 N624 L625 L630 Q649G623-S627 WeakPolarHBondContact O-CB 3.48Å; G623-S627 PolarHBondContact O-N 3.28Å; N624-S627 PolarHBondContact O-N 2.92Å; L625-S627 VanDerWaalsContact C-N 3.31Å; L625-S627 PolarHBondContact O-N 2.99Å; S627-L630 WeakPolarHBondContact O-CB 3.28Å; S627-Q649 WeakPolarHBondContact OG-CG 3.28Å; S627-Q649 PolarHBondContact OG-NE2 3.01Å
628H88.2Confident86.7Confident11 Ų1171.7 Ų71.75%0.05138%0.377CS..Hα-helixtrans-72.9-38.4176167.762.5000112.1C612 C615 F619 N624 L625 K626 L630 Q631 H632C612-H628 PolarHBondContact SG-NE2 3.45Å; C612-H628 VanDerWaalsContact SG-NE2 3.36Å; C615-H628 PolarHBondContact SG-NE2 2.63Å; F619-H628 HydrophobicContact CE1-CB 3.92Å; F619-H628 HydrophobicContact CE2-CB 3.88Å; F619-H628 AromaticContact CE2-CD2 3.26Å; F619-H628 WeakPolarHBondContact CE2-CD2 3.43Å; F619-H628 AromaticContact CE2-CG 3.61Å; F619-H628 AromaticContact CE2-NE2 3.98Å; F619-H628 HydrophobicContact CZ-CB 3.41Å; F619-H628 VanDerWaalsContact CZ-CB 3.41Å; F619-H628 AromaticContact CZ-CD2 3.35Å; F619-H628 WeakPolarHBondContact CZ-CD2 3.45Å; F619-H628 AromaticContact CZ-CG 3.19Å; F619-H628 AromaticContact CZ-ND1 3.8Å; F619-H628 AromaticContact CZ-NE2 3.98Å; N624-H628 VanDerWaalsContact O-CB 3.26Å; N624-H628 WeakPolarHBondContact O-CB 3.42Å; N624-H628 PolarHBondContact O-N 3.43Å; L625-H628 CarbonylContact O-C 3.56Å; L625-H628 WeakPolarHBondContact O-CA 3.48Å; L625-H628 WeakPolarHBondContact O-CB 3.41Å; L625-H628 PolarHBondContact O-N 3.04Å; K626-H628 VanDerWaalsContact C-N 3.29Å; K626-H628 PolarHBondContact O-N 3.45Å; H628-L630 PolarHBondContact O-N 2.85Å; H628-L630 VanDerWaalsContact O-N 3.16Å; H628-Q631 PolarHBondContact ND1-OE1 3.17Å; H628-Q631 WeakPolarHBondContact O-CA 3.46Å; H628-Q631 WeakPolarHBondContact O-CB 3.12Å; H628-Q631 WeakPolarHBondContact O-CG 3.14Å; H628-Q631 PolarHBondContact O-N 2.76Å; H628-H632 AromaticContact CE1-CD2 3.77Å; H628-H632 AromaticContact CE1-NE2 3.55Å; H628-H632 AromaticContact NE2-CD2 3.56Å; H628-H632 AromaticContact NE2-NE2 3.32Å; H628-H632 PolarHBondContact NE2-NE2 3.46Å
629L88.3Confident86.5Confident56 Ų5672 Ų7229%0.29338%0.381SS..Hα-helixtrans-58.6-27.1174.5-68.2174.2000112.5P613 L625 K626 Q631 H632 S633P613-L629 HydrophobicContact CG-CD2 4.37Å; L625-L629 HydrophobicContact CD1-CD1 4.42Å; L625-L629 HydrophobicContact CD1-CD2 4.26Å; L625-L629 HydrophobicContact CD1-CG 4.07Å; L625-L629 HydrophobicContact CG-CD1 4.24Å; L625-L629 HydrophobicContact CG-CG 4.34Å; L625-L629 WeakPolarHBondContact O-CG 3.46Å; L625-L629 PolarHBondContact O-N 3.05Å; K626-L629 PolarHBondContact O-N 3.39Å; L629-Q631 PolarHBondContact O-N 3.02Å; L629-H632 WeakPolarHBondContact O-CB 3.38Å; L629-H632 PolarHBondContact O-N 2.76Å; L629-H632 VanDerWaalsContact O-N 3.12Å; L629-S633 PolarHBondContact O-N 3.32Å; L629-S633 PolarHBondContact O-OG 3.35Å
630L88.1Confident86.4Confident33 Ų3370.2 Ų70.217%0.17337%0.373CS..Hα-helixtrans-64.8-21172.3-63.8175.3000113.4S627 H628 G634 Q635 P637 T648S627-L630 WeakPolarHBondContact O-CB 3.28Å; H628-L630 PolarHBondContact O-N 2.85Å; H628-L630 VanDerWaalsContact O-N 3.16Å; L630-G634 PolarHBondContact O-N 3.49Å; L630-Q635 HydrophobicContact CD2-CB 4.13Å; L630-Q635 PolarHBondContact O-N 3.36Å; L630-P637 HydrophobicContact CD1-CG 4.33Å; L630-P637 HydrophobicContact CD2-CG 4.38Å; L630-T648 HydrophobicContact CB-CG2 4.05Å; L630-T648 VanDerWaalsContact CD1-O 3.26Å; L630-T648 WeakPolarHBondContact CD1-O 3.49Å
631Q84.2Confident86.2Confident120 Ų12071.3 Ų71.356%0.56139%0.39SS*.Hα-helixtrans-74.8-33.4173.4-57.6-176.7-45.200111.6H628 L629H628-Q631 PolarHBondContact ND1-OE1 3.17Å; H628-Q631 WeakPolarHBondContact O-CA 3.46Å; H628-Q631 WeakPolarHBondContact O-CB 3.12Å; H628-Q631 WeakPolarHBondContact O-CG 3.14Å; H628-Q631 PolarHBondContact O-N 2.76Å; L629-Q631 PolarHBondContact O-N 3.02Å
632H86.5Confident85.7Confident64 Ų6475.6 Ų75.630%0.29641%0.41SS..Hα-helixtrans-74.4-49.3177.4-83.3-74.7000111.7E614 C615 H628 L629 G634E614-H632 WeakPolarHBondContact CB-CE1 3.48Å; E614-H632 WeakPolarHBondContact CB-ND1 3.45Å; E614-H632 WeakPolarHBondContact OE2-CB 3.48Å; E614-H632 IonicContact OE2-CE1 2.69Å; E614-H632 IonicContact OE2-CG 3.47Å; E614-H632 IonicContact OE2-ND1 3.09Å; E614-H632 PolarHBondContact OE2-ND1 2.84Å; C615-H632 PolarHBondContact SG-NE2 3.11Å; C615-H632 VanDerWaalsContact SG-NE2 3.42Å; H628-H632 AromaticContact CE1-CD2 3.77Å; H628-H632 AromaticContact CE1-NE2 3.55Å; H628-H632 AromaticContact NE2-CD2 3.56Å; H628-H632 AromaticContact NE2-NE2 3.32Å; H628-H632 PolarHBondContact NE2-NE2 3.46Å; L629-H632 WeakPolarHBondContact O-CB 3.38Å; L629-H632 PolarHBondContact O-N 2.76Å; L629-H632 VanDerWaalsContact O-N 3.12Å; H632-G634 PolarHBondContact O-N 3.36Å
633S86.6Confident85.7Confident65 Ų6571 Ų7146%0.45540%0.397SS..SBendtrans-70.8-10.3177.968.90000113.8L629 Q635L629-S633 PolarHBondContact O-N 3.32Å; L629-S633 PolarHBondContact O-OG 3.35Å; S633-Q635 PolarHBondContact O-N 3.14Å; S633-Q635 WeakPolarHBondContact OG-CB 3.39Å; S633-Q635 PolarHBondContact OG-N 3.49Å
634G82.5Confident85.7Confident50 Ų5071.3 Ų71.352%0.51540%0.399SS..  trans65-0.4-172.500000114.3L630 H632 K636L630-G634 PolarHBondContact O-N 3.49Å; H632-G634 PolarHBondContact O-N 3.36Å; G634-K636 PolarHBondContact O-N 3.3Å
635Q83.5Confident85.7Confident128 Ų12873.3 Ų73.360%0.59840%0.404SS*.  trans-69.2126.5-177.8-68.9-169.2-22.400110.4L630 S633 P637L630-Q635 HydrophobicContact CD2-CB 4.13Å; L630-Q635 PolarHBondContact O-N 3.36Å; S633-Q635 PolarHBondContact O-N 3.14Å; S633-Q635 WeakPolarHBondContact OG-CB 3.39Å; S633-Q635 PolarHBondContact OG-N 3.49Å; Q635-P637 WeakPolarHBondContact O-CD 3.43Å
636K85.5Confident85.7Confident116 Ų11674.4 Ų74.450%0.50441%0.413SS..  trans-121.482.9179.3-62.2-169.4-163.9170.10109.5G634 F638 S646 F647 T648G634-K636 PolarHBondContact O-N 3.3Å; K636-F638 PolarHBondContact O-N 3.13Å; K636-F638 VanDerWaalsContact O-N 3.11Å; K636-S646 VanDerWaalsContact CB-CB 3.48Å; K636-S646 WeakPolarHBondContact CD-O 3.28Å; K636-F647 CarbonylContact C-O 3.53Å; K636-F647 VanDerWaalsContact C-O 3.26Å; K636-F647 WeakPolarHBondContact CA-O 3.14Å; K636-T648 HydrophobicContact CG-CG2 3.95Å
637P84.6Confident85.7Confident77 Ų7769.2 Ų69.250%0.539%0.391SS..  trans-65.3-18.2-170.1-21.333.3000114.4L630 Q635L630-P637 HydrophobicContact CD1-CG 4.33Å; L630-P637 HydrophobicContact CD2-CG 4.38Å; Q635-P637 WeakPolarHBondContact O-CD 3.43Å
638F87.4Confident85.8Confident69 Ų6969.5 Ų69.530%0.30339%0.392SS..EExtended strand (participates in β ladder)trans-106.894.9-171.3-53.8-72.9000109.8K636 S646 F647 Q649 Q650 L653K636-F638 PolarHBondContact O-N 3.13Å; K636-F638 VanDerWaalsContact O-N 3.11Å; F638-S646 CarbonylContact O-C 3.5Å; F638-S646 WeakPolarHBondContact O-CA 3.42Å; F638-F647 HydrophobicContact CB-CB 4.5Å; F638-F647 PolarHBondContact N-O 3.37Å; F638-F647 VanDerWaalsContact N-O 3.15Å; F638-F647 PolarHBondContact O-N 3Å; F638-Q649 VanDerWaalsContact CD2-C 3.46Å; F638-Q650 HydrophobicContact CD1-CB 4.05Å; F638-Q650 HydrophobicContact CE1-CB 3.87Å; F638-Q650 HydrophobicContact CE1-CG 4.48Å; F638-Q650 HydrophobicContact CE2-CB 4.4Å; F638-Q650 HydrophobicContact CG-CB 4.35Å; F638-Q650 HydrophobicContact CZ-CB 4.05Å; F638-L653 HydrophobicContact CB-CB 4.04Å; F638-L653 HydrophobicContact CB-CD2 3.83Å
639S86.6Confident85.6Confident59 Ų5971.5 Ų71.541%0.41340%0.401SS..EExtended strand (participates in β ladder)trans-94.9142.2-179.757.60000112.6S646 L653S639-S646 VanDerWaalsContact CB-OG 3.31Å; S639-S646 WeakPolarHBondContact CB-OG 3.22Å; S639-L653 WeakPolarHBondContact O-CD2 3.38Å
640C87Confident85.5Confident3 Ų373.6 Ų73.62%0.0241%0.409CS..  trans-84.2119.9171-1760000109.8M642 C643 G644 K645 L653 H656C640-M642 PolarHBondContact O-N 2.78Å; C640-C643 PolarHBondContact O-N 2.89Å; C640-G644 WeakPolarHBondContact O-CA 3.36Å; C640-G644 PolarHBondContact O-N 3.44Å; C640-K645 WeakPolarHBondContact CB-O 3.26Å; C640-K645 PolarHBondContact N-O 2.85Å; C640-L653 HydrophobicContact CB-CD1 3.67Å; C640-H656 WeakPolarHBondContact CB-NE2 3.44Å; C640-H656 PolarHBondContact SG-NE2 3.14Å; C640-H656 VanDerWaalsContact SG-NE2 3.41Å
641V83.6Confident85.3Confident115 Ų11577.5 Ų77.570%0.69742%0.423SS*.THydrogen-bonded Turntrans-62.7-30.1177-62.70000113.1
642M78.9Confident85.5Confident136 Ų13677 Ų7767%0.6742%0.416SS*.THydrogen-bonded Turntrans-78.9-24.4-174.6-58.5-57.2-68.700113.6C640 H660C640-M642 PolarHBondContact O-N 2.78Å; M642-H660 HydrophobicContact CB-CB 4.5Å; M642-H660 HydrophobicContact CG-CB 4.4Å
643C87.4Confident85.5Confident54 Ų5474.7 Ų74.737%0.36541%0.405SS..THydrogen-bonded Turntrans-141.76.5-17970.20000115.4C640 K645 H656 H660C640-C643 PolarHBondContact O-N 2.89Å; C643-K645 PolarHBondContact O-N 3.12Å; C643-K645 VanDerWaalsContact SG-CG 3.53Å; C643-H656 VanDerWaalsContact SG-CE1 3.54Å; C643-H656 PolarHBondContact SG-NE2 2.81Å; C643-H660 PolarHBondContact SG-NE2 3.22Å
644G83.4Confident85.5Confident54 Ų5474.4 Ų74.456%0.55740%0.401SS*.  trans70.4-6-179.100000115.4C640 S646C640-G644 WeakPolarHBondContact O-CA 3.36Å; C640-G644 PolarHBondContact O-N 3.44Å; G644-S646 PolarHBondContact O-N 3.43Å; G644-S646 PolarHBondContact O-OG 3.02Å
645K86.9Confident85.7Confident127 Ų12774.1 Ų74.155%0.55239%0.386SS*.  trans-63.5125.6-178.9-71.7179.6-175174.90110.4C640 C643 F647C640-K645 WeakPolarHBondContact CB-O 3.26Å; C640-K645 PolarHBondContact N-O 2.85Å; C643-K645 PolarHBondContact O-N 3.12Å; C643-K645 VanDerWaalsContact SG-CG 3.53Å; K645-F647 HydrophobicContact CB-CE2 3.98Å; K645-F647 HydrophobicContact CB-CZ 4.08Å; K645-F647 WeakPolarHBondContact O-CE2 3.22Å
646S88.3Confident85.8Confident46 Ų4669.1 Ų69.132%0.32236%0.363SS..EExtended strand (participates in β ladder)trans-104.9146.2-179.6-58.90000111.8K636 F638 S639 G644K636-S646 VanDerWaalsContact CB-CB 3.48Å; K636-S646 WeakPolarHBondContact CD-O 3.28Å; F638-S646 CarbonylContact O-C 3.5Å; F638-S646 WeakPolarHBondContact O-CA 3.42Å; S639-S646 VanDerWaalsContact CB-OG 3.31Å; S639-S646 WeakPolarHBondContact CB-OG 3.22Å; G644-S646 PolarHBondContact O-N 3.43Å; G644-S646 PolarHBondContact O-OG 3.02Å
647F87.9Confident85.9Confident47 Ų4767.4 Ų67.421%0.20636%0.358CS..EExtended strand (participates in β ladder)trans-128.4150.8-176.7-57.6-89000111.1K636 F638 K645 Q649 R652 L653 H656K636-F647 CarbonylContact C-O 3.53Å; K636-F647 VanDerWaalsContact C-O 3.26Å; K636-F647 WeakPolarHBondContact CA-O 3.14Å; F638-F647 HydrophobicContact CB-CB 4.5Å; F638-F647 PolarHBondContact N-O 3.37Å; F638-F647 VanDerWaalsContact N-O 3.15Å; F638-F647 PolarHBondContact O-N 3Å; K645-F647 HydrophobicContact CB-CE2 3.98Å; K645-F647 HydrophobicContact CB-CZ 4.08Å; K645-F647 WeakPolarHBondContact O-CE2 3.22Å; F647-Q649 VanDerWaalsContact C-N 3.32Å; F647-R652 HydrophobicContact CB-CB 4.1Å; F647-R652 HydrophobicContact CD1-CB 3.89Å; F647-R652 HydrophobicContact CG-CB 4.17Å; F647-L653 HydrophobicContact CB-CB 4.49Å; F647-L653 HydrophobicContact CD2-CB 3.94Å; F647-L653 HydrophobicContact CD2-CD1 3.87Å; F647-L653 HydrophobicContact CE2-CD1 4.02Å; F647-L653 HydrophobicContact CG-CB 4.44Å; F647-H656 HydrophobicContact CE1-CB 4.11Å; F647-H656 HydrophobicContact CE2-CB 3.75Å; F647-H656 AromaticContact CE2-CD2 3.35Å; F647-H656 WeakPolarHBondContact CE2-CD2 3.37Å; F647-H656 AromaticContact CE2-CG 3.53Å; F647-H656 HydrophobicContact CZ-CB 3.43Å; F647-H656 VanDerWaalsContact CZ-CB 3.43Å; F647-H656 AromaticContact CZ-CD2 3.56Å; F647-H656 AromaticContact CZ-CG 3.25Å; F647-H656 AromaticContact CZ-ND1 3.78Å
648T85.9Confident86Confident29 Ų2966.4 Ų66.418%0.17835%0.345CS..SBendtrans-79.1-15.6176.654.30000113.2L630 K636L630-T648 HydrophobicContact CB-CG2 4.05Å; L630-T648 VanDerWaalsContact CD1-O 3.26Å; L630-T648 WeakPolarHBondContact CD1-O 3.49Å; K636-T648 HydrophobicContact CG-CG2 3.95Å
649Q85.4Confident85.9Confident53 Ų5367.9 Ų67.925%0.24836%0.359CS..SBendtrans-136.3137.4-174.6-69.6170-19.800111S627 F638 F647 Y651 R652 L653S627-Q649 WeakPolarHBondContact OG-CG 3.28Å; S627-Q649 PolarHBondContact OG-NE2 3.01Å; F638-Q649 VanDerWaalsContact CD2-C 3.46Å; F647-Q649 VanDerWaalsContact C-N 3.32Å; Q649-Y651 HydrophobicContact CB-CD1 3.9Å; Q649-Y651 HydrophobicContact CB-CE1 3.77Å; Q649-Y651 VanDerWaalsContact CD-CE1 3.5Å; Q649-Y651 HydrophobicContact CG-CE1 4.13Å; Q649-Y651 PolarHBondContact O-N 3.38Å; Q649-Y651 PolarHBondContact OE1-OH 3.38Å; Q649-R652 HydrophobicContact CB-CG 4.05Å; Q649-R652 WeakPolarHBondContact O-CB 3.37Å; Q649-R652 PolarHBondContact O-N 3.49Å; Q649-R652 VanDerWaalsContact O-N 3.15Å; Q649-L653 PolarHBondContact O-N 3.35Å
650Q84.9Confident85.8Confident100 Ų10068.8 Ų68.847%0.46736%0.357SS..Hα-helixtrans-60.6-42.8-176.9-178.963.2-6.800113.3F638 R652 L653 T654F638-Q650 HydrophobicContact CD1-CB 4.05Å; F638-Q650 HydrophobicContact CE1-CB 3.87Å; F638-Q650 HydrophobicContact CE1-CG 4.48Å; F638-Q650 HydrophobicContact CE2-CB 4.4Å; F638-Q650 HydrophobicContact CG-CB 4.35Å; F638-Q650 HydrophobicContact CZ-CB 4.05Å; Q650-R652 PolarHBondContact O-N 2.85Å; Q650-L653 WeakPolarHBondContact O-CA 3.44Å; Q650-L653 WeakPolarHBondContact O-CB 3.44Å; Q650-L653 PolarHBondContact O-N 2.84Å; Q650-T654 PolarHBondContact O-N 3.04Å; Q650-T654 PolarHBondContact O-OG1 3.41Å
651Y84.2Confident85.8Confident115 Ų11571.5 Ų71.545%0.45138%0.376SS..Hα-helixtrans-63.6-26.7-179.279.1-93.6000112.5Q649 T654 E655Q649-Y651 HydrophobicContact CB-CD1 3.9Å; Q649-Y651 HydrophobicContact CB-CE1 3.77Å; Q649-Y651 VanDerWaalsContact CD-CE1 3.5Å; Q649-Y651 HydrophobicContact CG-CE1 4.13Å; Q649-Y651 PolarHBondContact O-N 3.38Å; Q649-Y651 PolarHBondContact OE1-OH 3.38Å; Y651-T654 PolarHBondContact O-N 3.33Å; Y651-E655 WeakPolarHBondContact O-CB 3.39Å; Y651-E655 WeakPolarHBondContact O-CG 3.46Å; Y651-E655 PolarHBondContact O-N 3.23Å
652R88Confident85.8Confident111 Ų11168.4 Ų68.442%0.41937%0.367SS..Hα-helixtrans-71.1-38.5174-65.2-62.2-166.11777.9111.6F647 Q649 Q650 E655 H656F647-R652 HydrophobicContact CB-CB 4.1Å; F647-R652 HydrophobicContact CD1-CB 3.89Å; F647-R652 HydrophobicContact CG-CB 4.17Å; Q649-R652 HydrophobicContact CB-CG 4.05Å; Q649-R652 WeakPolarHBondContact O-CB 3.37Å; Q649-R652 PolarHBondContact O-N 3.49Å; Q649-R652 VanDerWaalsContact O-N 3.15Å; Q650-R652 PolarHBondContact O-N 2.85Å; R652-E655 IonicContact NH1-OE2 3.17Å; R652-E655 PolarHBondContact NH1-OE2 3.29Å; R652-E655 VanDerWaalsContact NH1-OE2 3.09Å; R652-H656 WeakPolarHBondContact O-CB 3.43Å; R652-H656 PolarHBondContact O-N 2.82Å
653L87.1Confident86Confident14 Ų1467.5 Ų67.57%0.07336%0.361CS..Hα-helixtrans-63-45.6170.5174.961.9000110.4F638 S639 C640 F647 Q649 Q650 E655 H656 I657F638-L653 HydrophobicContact CB-CB 4.04Å; F638-L653 HydrophobicContact CB-CD2 3.83Å; S639-L653 WeakPolarHBondContact O-CD2 3.38Å; C640-L653 HydrophobicContact CB-CD1 3.67Å; F647-L653 HydrophobicContact CB-CB 4.49Å; F647-L653 HydrophobicContact CD2-CB 3.94Å; F647-L653 HydrophobicContact CD2-CD1 3.87Å; F647-L653 HydrophobicContact CE2-CD1 4.02Å; F647-L653 HydrophobicContact CG-CB 4.44Å; Q649-L653 PolarHBondContact O-N 3.35Å; Q650-L653 WeakPolarHBondContact O-CA 3.44Å; Q650-L653 WeakPolarHBondContact O-CB 3.44Å; Q650-L653 PolarHBondContact O-N 2.84Å; L653-E655 PolarHBondContact O-N 3.08Å; L653-H656 CarbonylContact O-C 3.6Å; L653-H656 WeakPolarHBondContact O-CA 3.43Å; L653-H656 WeakPolarHBondContact O-CB 3.39Å; L653-H656 PolarHBondContact O-N 3.32Å; L653-H656 VanDerWaalsContact O-N 3.08Å; L653-I657 HydrophobicContact CD1-CD1 4.11Å; L653-I657 HydrophobicContact CD1-CG1 4.08Å; L653-I657 HydrophobicContact CG-CD1 3.9Å; L653-I657 HydrophobicContact CG-CG1 4.35Å; L653-I657 VanDerWaalsContact O-CG1 3.31Å; L653-I657 WeakPolarHBondContact O-CG1 3.42Å; L653-I657 PolarHBondContact O-N 3.06Å
654T86.1Confident86Confident60 Ų6070.6 Ų70.637%0.36837%0.368SS..Hα-helixtrans-60.2-45.3176.4-50.70000112.4Q650 Y651 H656 I657Q650-T654 PolarHBondContact O-N 3.04Å; Q650-T654 PolarHBondContact O-OG1 3.41Å; Y651-T654 PolarHBondContact O-N 3.33Å; T654-H656 VanDerWaalsContact C-N 3.25Å; T654-H656 PolarHBondContact O-N 3.05Å; T654-I657 PolarHBondContact O-N 3.05Å
655E86.6Confident86.2Confident44 Ų4471.6 Ų71.621%0.20637%0.365CS..Hα-helixtrans-60-37.3173.1-76.9-179.4159.800111.8Y651 R652 L653 R658Y651-E655 WeakPolarHBondContact O-CB 3.39Å; Y651-E655 WeakPolarHBondContact O-CG 3.46Å; Y651-E655 PolarHBondContact O-N 3.23Å; R652-E655 IonicContact NH1-OE2 3.17Å; R652-E655 PolarHBondContact NH1-OE2 3.29Å; R652-E655 VanDerWaalsContact NH1-OE2 3.09Å; L653-E655 PolarHBondContact O-N 3.08Å; E655-R658 WeakPolarHBondContact O-CB 3.27Å
656H87Confident86.3Confident23 Ų2367.9 Ų67.911%0.10635%0.349CS..Hα-helixtrans-72.9-38.7179.5169.165000113.1C640 C643 F647 R652 L653 T654 R658 V659 H660C640-H656 WeakPolarHBondContact CB-NE2 3.44Å; C640-H656 PolarHBondContact SG-NE2 3.14Å; C640-H656 VanDerWaalsContact SG-NE2 3.41Å; C643-H656 VanDerWaalsContact SG-CE1 3.54Å; C643-H656 PolarHBondContact SG-NE2 2.81Å; F647-H656 HydrophobicContact CE1-CB 4.11Å; F647-H656 HydrophobicContact CE2-CB 3.75Å; F647-H656 AromaticContact CE2-CD2 3.35Å; F647-H656 WeakPolarHBondContact CE2-CD2 3.37Å; F647-H656 AromaticContact CE2-CG 3.53Å; F647-H656 HydrophobicContact CZ-CB 3.43Å; F647-H656 VanDerWaalsContact CZ-CB 3.43Å; F647-H656 AromaticContact CZ-CD2 3.56Å; F647-H656 AromaticContact CZ-CG 3.25Å; F647-H656 AromaticContact CZ-ND1 3.78Å; R652-H656 WeakPolarHBondContact O-CB 3.43Å; R652-H656 PolarHBondContact O-N 2.82Å; L653-H656 CarbonylContact O-C 3.6Å; L653-H656 WeakPolarHBondContact O-CA 3.43Å; L653-H656 WeakPolarHBondContact O-CB 3.39Å; L653-H656 PolarHBondContact O-N 3.32Å; L653-H656 VanDerWaalsContact O-N 3.08Å; T654-H656 VanDerWaalsContact C-N 3.25Å; T654-H656 PolarHBondContact O-N 3.05Å; H656-R658 PolarHBondContact O-N 2.79Å; H656-R658 VanDerWaalsContact O-N 3.15Å; H656-V659 WeakPolarHBondContact O-CB 3.46Å; H656-V659 WeakPolarHBondContact O-CG2 3.47Å; H656-V659 PolarHBondContact O-N 3.13Å; H656-H660 AromaticContact CE1-NE2 3.65Å; H656-H660 AromaticContact NE2-CD2 3.85Å; H656-H660 AromaticContact NE2-NE2 3.42Å; H656-H660 PolarHBondContact NE2-NE2 3.2Å
657I86.4Confident86.4Confident79 Ų7971.6 Ų71.641%0.40536%0.361SS..Hα-helixtrans-56.8-31.2176.2-70.8163.9000110.8L653 T654 V659 H660 S661L653-I657 HydrophobicContact CD1-CD1 4.11Å; L653-I657 HydrophobicContact CD1-CG1 4.08Å; L653-I657 HydrophobicContact CG-CD1 3.9Å; L653-I657 HydrophobicContact CG-CG1 4.35Å; L653-I657 VanDerWaalsContact O-CG1 3.31Å; L653-I657 WeakPolarHBondContact O-CG1 3.42Å; L653-I657 PolarHBondContact O-N 3.06Å; T654-I657 PolarHBondContact O-N 3.05Å; I657-V659 PolarHBondContact O-N 3.13Å; I657-H660 WeakPolarHBondContact O-CA 3.49Å; I657-H660 WeakPolarHBondContact O-CB 3.38Å; I657-H660 PolarHBondContact O-N 3.17Å; I657-S661 PolarHBondContact O-N 3.4Å
658R87.4Confident86.6Confident57 Ų5769.5 Ų69.522%0.21535%0.352CS..Hα-helixtrans-61.8-22.9174.4-62.7176.8-173.2166.51.8114.4E655 H656 H660 S661 G662 E663 C676E655-R658 WeakPolarHBondContact O-CB 3.27Å; H656-R658 PolarHBondContact O-N 2.79Å; H656-R658 VanDerWaalsContact O-N 3.15Å; R658-H660 VanDerWaalsContact C-N 3.27Å; R658-S661 WeakPolarHBondContact CA-OG 3.49Å; R658-G662 WeakPolarHBondContact O-CA 3.45Å; R658-G662 PolarHBondContact O-N 3.32Å; R658-E663 HydrophobicContact CG-CB 4.49Å; R658-E663 PolarHBondContact O-N 3Å; R658-C676 HydrophobicContact CB-CB 4.16Å; R658-C676 WeakPolarHBondContact CD-O 3.49Å; R658-C676 PolarHBondContact NH1-O 2.97Å
659V85.8Confident86.8Confident100 Ų10073.4 Ų73.461%0.60638%0.378SS*.Hα-helixtrans-68.9-31.7172.9-177.30000110.6H656 I657H656-V659 WeakPolarHBondContact O-CB 3.46Å; H656-V659 WeakPolarHBondContact O-CG2 3.47Å; H656-V659 PolarHBondContact O-N 3.13Å; I657-V659 PolarHBondContact O-N 3.13Å
660H84.8Confident86.8Confident78 Ų7876.7 Ų76.736%0.36139%0.393SS..Hα-helixtrans-81.9-42.6175.4-67-66.1000112.5M642 C643 H656 I657 R658 G662M642-H660 HydrophobicContact CB-CB 4.5Å; M642-H660 HydrophobicContact CG-CB 4.4Å; C643-H660 PolarHBondContact SG-NE2 3.22Å; H656-H660 AromaticContact CE1-NE2 3.65Å; H656-H660 AromaticContact NE2-CD2 3.85Å; H656-H660 AromaticContact NE2-NE2 3.42Å; H656-H660 PolarHBondContact NE2-NE2 3.2Å; I657-H660 WeakPolarHBondContact O-CA 3.49Å; I657-H660 WeakPolarHBondContact O-CB 3.38Å; I657-H660 PolarHBondContact O-N 3.17Å; R658-H660 VanDerWaalsContact C-N 3.27Å; H660-G662 VanDerWaalsContact C-N 3.25Å; H660-G662 PolarHBondContact O-N 2.84Å
661S86.5Confident87.1Confident60 Ų6073.7 Ų73.742%0.4238%0.383SS..Hα-helixtrans-74.6-17.117965.70000113.2I657 R658 E663I657-S661 PolarHBondContact O-N 3.4Å; R658-S661 WeakPolarHBondContact CA-OG 3.49Å; S661-E663 PolarHBondContact O-N 2.84Å; S661-E663 WeakPolarHBondContact OG-CB 3.36Å; S661-E663 WeakPolarHBondContact OG-CG 3.38Å; S661-E663 PolarHBondContact OG-N 3.4Å
662G82.7Confident87.3Confident49 Ų4975.5 Ų75.551%0.50540%0.4SS..  trans71.82.4-173.500000113.7R658 H660 K664R658-G662 WeakPolarHBondContact O-CA 3.45Å; R658-G662 PolarHBondContact O-N 3.32Å; H660-G662 VanDerWaalsContact C-N 3.25Å; H660-G662 PolarHBondContact O-N 2.84Å; G662-K664 PolarHBondContact O-N 3.04Å
663E84.2Confident87.5Confident117 Ų11775.6 Ų75.655%0.54740%0.404SS..  trans-62128.3179.9-73.6177.9-176.900111.2R658 S661 P665 C676R658-E663 HydrophobicContact CG-CB 4.49Å; R658-E663 PolarHBondContact O-N 3Å; S661-E663 PolarHBondContact O-N 2.84Å; S661-E663 WeakPolarHBondContact OG-CB 3.36Å; S661-E663 WeakPolarHBondContact OG-CG 3.38Å; S661-E663 PolarHBondContact OG-N 3.4Å; E663-P665 WeakPolarHBondContact O-CD 3.37Å; E663-C676 PolarHBondContact O-SG 2.79Å
664K87.5Confident87.6Confident120 Ų12076.5 Ų76.552%0.52241%0.412SS..  trans-124.675.2178.8-71.8165.3172.2-176.70110.2G662 F666 S674 Y675G662-K664 PolarHBondContact O-N 3.04Å; K664-F666 PolarHBondContact O-N 3.24Å; K664-F666 VanDerWaalsContact O-N 3.11Å; K664-S674 WeakPolarHBondContact CD-O 3.42Å; K664-S674 WeakPolarHBondContact O-CB 3.46Å; K664-Y675 CarbonylContact C-O 3.52Å; K664-Y675 WeakPolarHBondContact CA-O 3.02Å
665P86.4Confident87.7Confident74 Ų7476.3 Ų76.348%0.48141%0.405SS..  trans-66.2-16.1-172.4-21.233.7000114.6E663E663-P665 WeakPolarHBondContact O-CD 3.37Å
666F89.8Confident87.6Confident49 Ų4975.6 Ų75.622%0.21540%0.404CS..EExtended strand (participates in β ladder)trans-10388-174.9-54.7-71.4000110.1K664 S674 Y675 I677 R678 L681K664-F666 PolarHBondContact O-N 3.24Å; K664-F666 VanDerWaalsContact O-N 3.11Å; F666-S674 CarbonylContact O-C 3.57Å; F666-S674 WeakPolarHBondContact O-CA 3.23Å; F666-Y675 WeakPolarHBondContact CB-O 3.34Å; F666-Y675 WeakPolarHBondContact CD2-O 3.16Å; F666-Y675 PolarHBondContact N-O 2.89Å; F666-Y675 PolarHBondContact O-N 3.06Å; F666-I677 VanDerWaalsContact CD2-C 3.42Å; F666-R678 HydrophobicContact CD1-CB 4.06Å; F666-R678 HydrophobicContact CD1-CG 4.28Å; F666-R678 HydrophobicContact CD2-CB 4.34Å; F666-R678 VanDerWaalsContact CD2-N 3.29Å; F666-R678 HydrophobicContact CE1-CB 3.8Å; F666-R678 HydrophobicContact CE1-CG 4.19Å; F666-R678 HydrophobicContact CE2-CB 4.09Å; F666-R678 VanDerWaalsContact CE2-N 3.26Å; F666-R678 HydrophobicContact CG-CB 4.32Å; F666-R678 HydrophobicContact CZ-CB 3.81Å; F666-L681 HydrophobicContact CB-CB 4.04Å; F666-L681 HydrophobicContact CB-CD2 3.79Å
667Q89.8Confident87.6Confident124 Ų12477.6 Ų77.658%0.57942%0.415SS*.EExtended strand (participates in β ladder)trans-80141175.4-173.5171.40.400111.2L681Q667-L681 WeakPolarHBondContact O-CD2 3.4Å
668C92.2Very high87.6Confident3 Ų382.6 Ų82.62%0.0243%0.428CS..  trans-73.4131.6169.7-172.50000110E670 C671 K673 L681 H684C668-E670 PolarHBondContact O-N 3.36Å; C668-E670 PolarHBondContact SG-N 3.25Å; C668-C671 WeakPolarHBondContact CB-O 3.43Å; C668-K673 VanDerWaalsContact CB-O 3.3Å; C668-K673 WeakPolarHBondContact CB-O 3.45Å; C668-K673 PolarHBondContact N-O 3.05Å; C668-L681 HydrophobicContact CB-CD1 3.85Å; C668-H684 VanDerWaalsContact SG-CD2 3.59Å; C668-H684 PolarHBondContact SG-NE2 3.38Å
669P89.3Confident87.4Confident112 Ų11281.9 Ų81.973%0.72744%0.439SS*.SBendtrans-69.9-18175.627.9-33.1000113.1L685P669-L685 HydrophobicContact CG-CD2 4.38Å
670E86.5Confident87.6Confident121 Ų12179.7 Ų79.757%0.56543%0.428SS*.SBendtrans-108.2-6.7-173.3-63.9180-133.600114.2C668 H688C668-E670 PolarHBondContact O-N 3.36Å; C668-E670 PolarHBondContact SG-N 3.25Å; E670-H688 VanDerWaalsContact CB-CE1 3.43Å; E670-H688 WeakPolarHBondContact CB-CE1 3.44Å; E670-H688 WeakPolarHBondContact CB-ND1 3.37Å; E670-H688 WeakPolarHBondContact OE2-CB 3.46Å; E670-H688 IonicContact OE2-CE1 3.89Å; E670-H688 IonicContact OE2-CG 3.18Å; E670-H688 IonicContact OE2-ND1 2.88Å; E670-H688 PolarHBondContact OE2-ND1 2.69Å
671C91.7Very high87.8Confident37 Ų3777 Ų7725%0.2542%0.416CS..SBendtrans-159.1169.9171.770.50000112.1C668 K673 H684 H688C668-C671 WeakPolarHBondContact CB-O 3.43Å; C671-K673 PolarHBondContact O-N 3.28Å; C671-H684 VanDerWaalsContact SG-CE1 3.6Å; C671-H684 PolarHBondContact SG-NE2 3.33Å; C671-H688 PolarHBondContact SG-NE2 3.47Å; C671-H688 VanDerWaalsContact SG-NE2 3.42Å
672D88.2Confident87.9Confident153 Ų15380.2 Ų80.282%0.81842%0.422SS*.SBendtrans-73.313.1-176-55.4-44000115
673K91.2Very high88.1Confident114 Ų11479.7 Ų79.750%0.49641%0.41SS..  trans-85.5121.6-178.5-66.8177-174.9167.80110.7C668 C671 Y675C668-K673 VanDerWaalsContact CB-O 3.3Å; C668-K673 WeakPolarHBondContact CB-O 3.45Å; C668-K673 PolarHBondContact N-O 3.05Å; C671-K673 PolarHBondContact O-N 3.28Å; K673-Y675 HydrophobicContact CB-CE2 3.96Å
674S89Confident88.3Confident33 Ų3374.6 Ų74.623%0.23139%0.386CS..EExtended strand (participates in β ladder)trans-114.4149174.2-54.30000111.9K664 F666K664-S674 WeakPolarHBondContact CD-O 3.42Å; K664-S674 WeakPolarHBondContact O-CB 3.46Å; F666-S674 CarbonylContact O-C 3.57Å; F666-S674 WeakPolarHBondContact O-CA 3.23Å
675Y88.7Confident88.4Confident56 Ų5671.5 Ų71.522%0.2238%0.375CS..EExtended strand (participates in β ladder)trans-128147.6-174.8-61.1-87.7000112K664 F666 K673 I677 L681 H684K664-Y675 CarbonylContact C-O 3.52Å; K664-Y675 WeakPolarHBondContact CA-O 3.02Å; F666-Y675 WeakPolarHBondContact CB-O 3.34Å; F666-Y675 WeakPolarHBondContact CD2-O 3.16Å; F666-Y675 PolarHBondContact N-O 2.89Å; F666-Y675 PolarHBondContact O-N 3.06Å; K673-Y675 HydrophobicContact CB-CE2 3.96Å; Y675-I677 VanDerWaalsContact C-N 3.31Å; Y675-L681 HydrophobicContact CD2-CB 3.92Å; Y675-L681 HydrophobicContact CD2-CD1 4.05Å; Y675-L681 HydrophobicContact CE2-CD1 4.26Å; Y675-L681 HydrophobicContact CG-CB 4.42Å; Y675-H684 HydrophobicContact CE1-CB 4.48Å; Y675-H684 HydrophobicContact CE2-CB 3.7Å; Y675-H684 AromaticContact CE2-CD2 3.4Å; Y675-H684 VanDerWaalsContact CE2-CD2 3.4Å; Y675-H684 WeakPolarHBondContact CE2-CD2 3.35Å; Y675-H684 AromaticContact CE2-CG 3.64Å; Y675-H684 AromaticContact CZ-CD2 3.86Å; Y675-H684 AromaticContact CZ-CG 3.64Å; Y675-H684 WeakPolarHBondContact OH-CB 3.46Å; Y675-H684 PolarHBondContact OH-ND1 3.29Å
676C85.6Confident88.6Confident29 Ų2970 Ų7020%0.19636%0.36CS..SBendtrans-74.1-22.1177-54.30000113.1R658 E663R658-C676 HydrophobicContact CB-CB 4.16Å; R658-C676 WeakPolarHBondContact CD-O 3.49Å; R658-C676 PolarHBondContact NH1-O 2.97Å; E663-C676 PolarHBondContact O-SG 2.79Å
677I86.2Confident88.4Confident64 Ų6474.6 Ų74.633%0.32838%0.379SS..SBendtrans-131133.5-173.4-52.8173.2000109.8F666 Y675 G679 S680 L681F666-I677 VanDerWaalsContact CD2-C 3.42Å; Y675-I677 VanDerWaalsContact C-N 3.31Å; I677-G679 VanDerWaalsContact C-N 3.26Å; I677-G679 PolarHBondContact O-N 3.5Å; I677-S680 WeakPolarHBondContact O-CB 3.23Å; I677-S680 PolarHBondContact O-N 3.03Å; I677-L681 PolarHBondContact O-N 3.05Å
678R85.8Confident88.3Confident184 Ų18471.8 Ų71.869%0.69437%0.366SS*.Hα-helixtrans-57.3-35.9-178.2-171.4177.7177.2103.7-0.5113.4F666 S680 L681 K682F666-R678 HydrophobicContact CD1-CB 4.06Å; F666-R678 HydrophobicContact CD1-CG 4.28Å; F666-R678 HydrophobicContact CD2-CB 4.34Å; F666-R678 VanDerWaalsContact CD2-N 3.29Å; F666-R678 HydrophobicContact CE1-CB 3.8Å; F666-R678 HydrophobicContact CE1-CG 4.19Å; F666-R678 HydrophobicContact CE2-CB 4.09Å; F666-R678 VanDerWaalsContact CE2-N 3.26Å; F666-R678 HydrophobicContact CG-CB 4.32Å; F666-R678 HydrophobicContact CZ-CB 3.81Å; R678-S680 VanDerWaalsContact C-N 3.3Å; R678-S680 PolarHBondContact O-N 2.77Å; R678-L681 PolarHBondContact O-N 3.48Å; R678-K682 PolarHBondContact O-N 3.37Å
679G84.5Confident88.1Confident42 Ų4274.7 Ų74.743%0.43339%0.386SS..Hα-helixtrans-62.4-34.9177.600000113.4I677 K682 V683I677-G679 VanDerWaalsContact C-N 3.26Å; I677-G679 PolarHBondContact O-N 3.5Å; G679-K682 PolarHBondContact O-N 3.46Å; G679-V683 WeakPolarHBondContact O-CG2 3.41Å; G679-V683 PolarHBondContact O-N 2.98Å; G679-V683 VanDerWaalsContact O-N 3.08Å
680S88.9Confident87.8Confident54 Ų5471.8 Ų71.838%0.37838%0.377SS..Hα-helixtrans-69.3-40.2176.8-57.30000111.6I677 R678 V683 H684I677-S680 WeakPolarHBondContact O-CB 3.23Å; I677-S680 PolarHBondContact O-N 3.03Å; R678-S680 VanDerWaalsContact C-N 3.3Å; R678-S680 PolarHBondContact O-N 2.77Å; S680-V683 PolarHBondContact O-N 2.81Å; S680-H684 WeakPolarHBondContact O-CB 3.47Å; S680-H684 PolarHBondContact O-N 3.31Å
681L89.7Confident87.8Confident22 Ų2271.6 Ų71.612%0.11538%0.376CS..Hα-helixtrans-61.3-47.9171.1174.761.3000110.7F666 Q667 C668 Y675 I677 R678 V683 H684 L685F666-L681 HydrophobicContact CB-CB 4.04Å; F666-L681 HydrophobicContact CB-CD2 3.79Å; Q667-L681 WeakPolarHBondContact O-CD2 3.4Å; C668-L681 HydrophobicContact CB-CD1 3.85Å; Y675-L681 HydrophobicContact CD2-CB 3.92Å; Y675-L681 HydrophobicContact CD2-CD1 4.05Å; Y675-L681 HydrophobicContact CE2-CD1 4.26Å; Y675-L681 HydrophobicContact CG-CB 4.42Å; I677-L681 PolarHBondContact O-N 3.05Å; R678-L681 PolarHBondContact O-N 3.48Å; L681-V683 VanDerWaalsContact C-N 3.29Å; L681-V683 PolarHBondContact O-N 3.11Å; L681-H684 CarbonylContact O-C 3.35Å; L681-H684 WeakPolarHBondContact O-CA 3.3Å; L681-H684 WeakPolarHBondContact O-CB 3.12Å; L681-H684 PolarHBondContact O-N 2.92Å; L681-L685 HydrophobicContact CD1-CD2 4.24Å; L681-L685 HydrophobicContact CD1-CG 4.17Å; L681-L685 HydrophobicContact CG-CD1 4.36Å; L681-L685 HydrophobicContact CG-CG 4.39Å; L681-L685 WeakPolarHBondContact O-CG 3.48Å; L681-L685 PolarHBondContact O-N 2.92Å
682K87.6Confident87.6Confident127 Ų12776.4 Ų76.455%0.55239%0.389SS*.Hα-helixtrans-55.2-44.2179.2-174.3174.9-177.11760112.4R678 G679 H684 L685R678-K682 PolarHBondContact O-N 3.37Å; G679-K682 PolarHBondContact O-N 3.46Å; K682-H684 VanDerWaalsContact C-N 3.33Å; K682-L685 PolarHBondContact O-N 3.2Å
683V87.4Confident87.5Confident39 Ų3972 Ų7224%0.23637%0.369CS..Hα-helixtrans-70.8-32.5177.31780000112.2G679 S680 L681 L685 Y686 Q705G679-V683 WeakPolarHBondContact O-CG2 3.41Å; G679-V683 PolarHBondContact O-N 2.98Å; G679-V683 VanDerWaalsContact O-N 3.08Å; S680-V683 PolarHBondContact O-N 2.81Å; L681-V683 VanDerWaalsContact C-N 3.29Å; L681-V683 PolarHBondContact O-N 3.11Å; V683-L685 VanDerWaalsContact C-N 3.35Å; V683-Y686 WeakPolarHBondContact O-CB 3.46Å; V683-Y686 PolarHBondContact O-N 2.93Å; V683-Q705 HydrophobicContact CG1-CG 3.56Å; V683-Q705 HydrophobicContact CG2-CG 4.43Å
684H89.2Confident87.4Confident9 Ų969.8 Ų69.84%0.04236%0.359CS..Hα-helixtrans-64.9-38.9174.416950.3000112.3C668 C671 Y675 S680 L681 K682 Y686 K687 H688C668-H684 VanDerWaalsContact SG-CD2 3.59Å; C668-H684 PolarHBondContact SG-NE2 3.38Å; C671-H684 VanDerWaalsContact SG-CE1 3.6Å; C671-H684 PolarHBondContact SG-NE2 3.33Å; Y675-H684 HydrophobicContact CE1-CB 4.48Å; Y675-H684 HydrophobicContact CE2-CB 3.7Å; Y675-H684 AromaticContact CE2-CD2 3.4Å; Y675-H684 VanDerWaalsContact CE2-CD2 3.4Å; Y675-H684 WeakPolarHBondContact CE2-CD2 3.35Å; Y675-H684 AromaticContact CE2-CG 3.64Å; Y675-H684 AromaticContact CZ-CD2 3.86Å; Y675-H684 AromaticContact CZ-CG 3.64Å; Y675-H684 WeakPolarHBondContact OH-CB 3.46Å; Y675-H684 PolarHBondContact OH-ND1 3.29Å; S680-H684 WeakPolarHBondContact O-CB 3.47Å; S680-H684 PolarHBondContact O-N 3.31Å; L681-H684 CarbonylContact O-C 3.35Å; L681-H684 WeakPolarHBondContact O-CA 3.3Å; L681-H684 WeakPolarHBondContact O-CB 3.12Å; L681-H684 PolarHBondContact O-N 2.92Å; K682-H684 VanDerWaalsContact C-N 3.33Å; H684-Y686 PolarHBondContact O-N 3.26Å; H684-K687 VanDerWaalsContact O-CB 3.25Å; H684-K687 WeakPolarHBondContact O-CB 3.42Å; H684-K687 PolarHBondContact O-N 3.5Å; H684-H688 AromaticContact CE1-CD2 3.58Å; H684-H688 AromaticContact CE1-NE2 3.29Å; H684-H688 PolarHBondContact CE1-NE2 3.24Å; H684-H688 VanDerWaalsContact CE1-NE2 3.29Å; H684-H688 AromaticContact NE2-CD2 3.64Å; H684-H688 AromaticContact NE2-NE2 3.31Å; H684-H688 PolarHBondContact NE2-NE2 3.44Å
685L89Confident87.5Confident55 Ų5574.9 Ų74.929%0.28838%0.379SS..Hα-helixtrans-60.2-24.8176.1-65.7174.9000113.2P669 L681 K682 V683 K687 H688 S689P669-L685 HydrophobicContact CG-CD2 4.38Å; L681-L685 HydrophobicContact CD1-CD2 4.24Å; L681-L685 HydrophobicContact CD1-CG 4.17Å; L681-L685 HydrophobicContact CG-CD1 4.36Å; L681-L685 HydrophobicContact CG-CG 4.39Å; L681-L685 WeakPolarHBondContact O-CG 3.48Å; L681-L685 PolarHBondContact O-N 2.92Å; K682-L685 PolarHBondContact O-N 3.2Å; V683-L685 VanDerWaalsContact C-N 3.35Å; L685-K687 PolarHBondContact O-N 3.23Å; L685-H688 WeakPolarHBondContact O-CB 3.4Å; L685-H688 PolarHBondContact O-N 3.17Å; L685-H688 VanDerWaalsContact O-N 3.16Å; L685-S689 PolarHBondContact O-N 3.06Å; L685-S689 PolarHBondContact O-OG 3.49Å
686Y90Very high87.6Confident44 Ų4472.3 Ų72.317%0.17337%0.37CS..Hα-helixtrans-66.1-22.5171.1-65.6-45000113.7V683 H684 H688 S689 G690 E691 P693V683-Y686 WeakPolarHBondContact O-CB 3.46Å; V683-Y686 PolarHBondContact O-N 2.93Å; H684-Y686 PolarHBondContact O-N 3.26Å; Y686-H688 VanDerWaalsContact C-N 3.33Å; Y686-S689 WeakPolarHBondContact CA-OG 3.35Å; Y686-G690 WeakPolarHBondContact O-CA 3.44Å; Y686-G690 PolarHBondContact O-N 3.35Å; Y686-E691 WeakPolarHBondContact CB-O 3.3Å; Y686-E691 HydrophobicContact CD1-CB 3.99Å; Y686-P693 HydrophobicContact CD1-CG 3.97Å; Y686-P693 HydrophobicContact CD2-CG 4.11Å; Y686-P693 HydrophobicContact CE1-CG 3.56Å; Y686-P693 HydrophobicContact CE2-CG 3.73Å; Y686-P693 HydrophobicContact CG-CG 4.25Å; Y686-P693 VanDerWaalsContact CZ-CG 3.44Å
687K86Confident87.7Confident144 Ų14476.3 Ų76.363%0.62640%0.395SS*.Hα-helixtrans-71.5-32.3172.5-62.6-171.8174-170.20112.3H684 L685 L704H684-K687 VanDerWaalsContact O-CB 3.25Å; H684-K687 WeakPolarHBondContact O-CB 3.42Å; H684-K687 PolarHBondContact O-N 3.5Å; L685-K687 PolarHBondContact O-N 3.23Å; K687-L704 HydrophobicContact CG-CD1 3.94Å
688H87.9Confident87.6Confident65 Ų6579 Ų7930%0.30141%0.407SS..Hα-helixtrans-77.3-51.7179.3-81.3-76.5000111.4E670 C671 H684 L685 Y686 G690E670-H688 VanDerWaalsContact CB-CE1 3.43Å; E670-H688 WeakPolarHBondContact CB-CE1 3.44Å; E670-H688 WeakPolarHBondContact CB-ND1 3.37Å; E670-H688 WeakPolarHBondContact OE2-CB 3.46Å; E670-H688 IonicContact OE2-CE1 3.89Å; E670-H688 IonicContact OE2-CG 3.18Å; E670-H688 IonicContact OE2-ND1 2.88Å; E670-H688 PolarHBondContact OE2-ND1 2.69Å; C671-H688 PolarHBondContact SG-NE2 3.47Å; C671-H688 VanDerWaalsContact SG-NE2 3.42Å; H684-H688 AromaticContact CE1-CD2 3.58Å; H684-H688 AromaticContact CE1-NE2 3.29Å; H684-H688 PolarHBondContact CE1-NE2 3.24Å; H684-H688 VanDerWaalsContact CE1-NE2 3.29Å; H684-H688 AromaticContact NE2-CD2 3.64Å; H684-H688 AromaticContact NE2-NE2 3.31Å; H684-H688 PolarHBondContact NE2-NE2 3.44Å; L685-H688 WeakPolarHBondContact O-CB 3.4Å; L685-H688 PolarHBondContact O-N 3.17Å; L685-H688 VanDerWaalsContact O-N 3.16Å; Y686-H688 VanDerWaalsContact C-N 3.33Å; H688-G690 PolarHBondContact O-N 2.75Å
689S87Confident87.8Confident64 Ų6472.8 Ų72.845%0.44839%0.391SS..Hα-helixtrans-69.1-17.5176.952.70000114.1L685 Y686 E691L685-S689 PolarHBondContact O-N 3.06Å; L685-S689 PolarHBondContact O-OG 3.49Å; Y686-S689 WeakPolarHBondContact CA-OG 3.35Å; S689-E691 PolarHBondContact O-N 2.86Å
690G83.2Confident87.8Confident51 Ų5173.2 Ų73.253%0.52640%0.395SS..  trans69.4-4.5-172.100000114.2Y686 H688 R692Y686-G690 WeakPolarHBondContact O-CA 3.44Å; Y686-G690 PolarHBondContact O-N 3.35Å; H688-G690 PolarHBondContact O-N 2.75Å; G690-R692 PolarHBondContact O-N 2.8Å
691E86.3Confident87.8Confident118 Ų11876.7 Ų76.755%0.55140%0.403SS*.  trans-61.1133179-72.2-178-173.200111Y686 S689 P693 L704Y686-E691 WeakPolarHBondContact CB-O 3.3Å; Y686-E691 HydrophobicContact CD1-CB 3.99Å; S689-E691 PolarHBondContact O-N 2.86Å; E691-P693 WeakPolarHBondContact O-CD 3.35Å; E691-L704 WeakPolarHBondContact O-CD2 3.44Å
692R88.9Confident87.6Confident137 Ų13776.4 Ų76.452%0.51741%0.405SS..  trans-119.983.5176.4-73.2170.2175.9-106.34.1108.8G690 F694 G702 F703 L704G690-R692 PolarHBondContact O-N 2.8Å; R692-F694 PolarHBondContact O-N 3.36Å; R692-G702 WeakPolarHBondContact CD-O 3.32Å; R692-G702 PolarHBondContact NH1-O 2.94Å; R692-F703 CarbonylContact C-O 3.56Å; R692-L704 HydrophobicContact CG-CD2 4.09Å
693P86Confident87.7Confident60 Ų6072.2 Ų72.239%0.3939%0.387SS..  trans-63.1-19.7-169.8-21.731.2000114.7Y686 E691Y686-P693 HydrophobicContact CD1-CG 3.97Å; Y686-P693 HydrophobicContact CD2-CG 4.11Å; Y686-P693 HydrophobicContact CE1-CG 3.56Å; Y686-P693 HydrophobicContact CE2-CG 3.73Å; Y686-P693 HydrophobicContact CG-CG 4.25Å; Y686-P693 VanDerWaalsContact CZ-CG 3.44Å; E691-P693 WeakPolarHBondContact O-CD 3.35Å
694F89.7Confident87.7Confident68 Ų6872.3 Ų72.330%0.29839%0.386SS..EExtended strand (participates in β ladder)trans-106.492.7-176.5-56.4-75.5000109.5R692 G702 F703 Q705 K706 L709R692-F694 PolarHBondContact O-N 3.36Å; F694-G702 CarbonylContact O-C 3.28Å; F694-F703 HydrophobicContact CB-CB 4.33Å; F694-F703 PolarHBondContact N-O 2.92Å; F694-F703 PolarHBondContact O-N 3.01Å; F694-Q705 VanDerWaalsContact CD2-C 3.47Å; F694-K706 HydrophobicContact CD1-CB 3.95Å; F694-K706 HydrophobicContact CD1-CG 4.33Å; F694-K706 HydrophobicContact CE1-CB 3.73Å; F694-K706 HydrophobicContact CE1-CD 4.45Å; F694-K706 HydrophobicContact CE1-CG 4.26Å; F694-K706 HydrophobicContact CE2-CB 4.39Å; F694-K706 HydrophobicContact CG-CB 4.38Å; F694-K706 HydrophobicContact CZ-CB 3.96Å; F694-L709 HydrophobicContact CB-CB 4.08Å; F694-L709 HydrophobicContact CB-CD2 3.85Å
695Q90.2Very high87.6Confident140 Ų14074.5 Ų74.565%0.65440%0.396SS*.EExtended strand (participates in β ladder)trans-88.2139.6176.9-66.3-179.6-10.100110.9
696C90.9Very high87.5Confident3 Ų379.1 Ų79.12%0.0241%0.414CS..  trans-72.7122.9169.7-176.70000109.7E698 C699 G700 K701 F703 L709 H712C696-E698 PolarHBondContact O-N 3.23Å; C696-E698 PolarHBondContact SG-N 3.05Å; C696-C699 VanDerWaalsContact SG-SG 3.68Å; C696-G700 WeakPolarHBondContact O-CA 3.25Å; C696-G700 PolarHBondContact O-N 3.47Å; C696-K701 WeakPolarHBondContact CB-O 3.3Å; C696-K701 PolarHBondContact N-O 2.97Å; C696-F703 HydrophobicContact CB-CE2 4.38Å; C696-L709 HydrophobicContact CB-CD1 3.81Å; C696-H712 PolarHBondContact SG-NE2 2.75Å
697P87.1Confident87.2Confident113 Ų11385.7 Ų85.773%0.73444%0.439SS*.THydrogen-bonded Turntrans-65.7-24.1177.326.1-33.1000113
698E84.5Confident87.3Confident121 Ų12181.2 Ų81.257%0.56543%0.425SS*.THydrogen-bonded Turntrans-90.1-34.5-174.2-63.1-176.6-142.700114.1C696 H716C696-E698 PolarHBondContact O-N 3.23Å; C696-E698 PolarHBondContact SG-N 3.05Å; E698-H716 WeakPolarHBondContact OE2-CB 3.31Å; E698-H716 IonicContact OE2-CE1 3.79Å; E698-H716 IonicContact OE2-CG 3.09Å; E698-H716 IonicContact OE2-ND1 2.88Å; E698-H716 PolarHBondContact OE2-ND1 3.49Å
699C89.3Confident87.2Confident53 Ų5379.1 Ų79.136%0.35842%0.416SS..THydrogen-bonded Turntrans-127.43.9-179.769.70000114.8C696 K701 H712 H716C696-C699 VanDerWaalsContact SG-SG 3.68Å; C699-K701 PolarHBondContact O-N 3.06Å; C699-K701 VanDerWaalsContact SG-CG 3.58Å; C699-H712 VanDerWaalsContact SG-CE1 3.56Å; C699-H712 PolarHBondContact SG-NE2 2.95Å; C699-H716 PolarHBondContact SG-NE2 2.82Å; C699-H716 VanDerWaalsContact SG-NE2 3.39Å
700G86.1Confident87.2Confident50 Ų5083.3 Ų83.352%0.51543%0.426SS..  trans70.6-5.3179.300000115.6C696 G702C696-G700 WeakPolarHBondContact O-CA 3.25Å; C696-G700 PolarHBondContact O-N 3.47Å; G700-G702 PolarHBondContact O-N 3.09Å
701K87.5Confident87.2Confident128 Ų12882 Ų8256%0.55741%0.41SS*.  trans-60.1123.1-179.6-71.9179.9-176.7175.80110.9C696 C699 F703C696-K701 WeakPolarHBondContact CB-O 3.3Å; C696-K701 PolarHBondContact N-O 2.97Å; C699-K701 PolarHBondContact O-N 3.06Å; C699-K701 VanDerWaalsContact SG-CG 3.58Å; K701-F703 HydrophobicContact CB-CE2 3.94Å; K701-F703 HydrophobicContact CB-CZ 4.12Å; K701-F703 WeakPolarHBondContact O-CD2 3.48Å; K701-F703 WeakPolarHBondContact O-CE2 3.23Å
702G86.6Confident87.2Confident15 Ų1577.2 Ų77.216%0.15539%0.388CS..EExtended strand (participates in β ladder)trans-85.6142.9177.500000113.1R692 F694 G700R692-G702 WeakPolarHBondContact CD-O 3.32Å; R692-G702 PolarHBondContact NH1-O 2.94Å; F694-G702 CarbonylContact O-C 3.28Å; G700-G702 PolarHBondContact O-N 3.09Å
703F88.5Confident87Confident39 Ų3973.2 Ų73.217%0.17138%0.377CS..EExtended strand (participates in β ladder)trans-127.5147.3176.6-60.2-89.4000111.4R692 F694 C696 K701 Q705 L709 H712R692-F703 CarbonylContact C-O 3.56Å; F694-F703 HydrophobicContact CB-CB 4.33Å; F694-F703 PolarHBondContact N-O 2.92Å; F694-F703 PolarHBondContact O-N 3.01Å; C696-F703 HydrophobicContact CB-CE2 4.38Å; K701-F703 HydrophobicContact CB-CE2 3.94Å; K701-F703 HydrophobicContact CB-CZ 4.12Å; K701-F703 WeakPolarHBondContact O-CD2 3.48Å; K701-F703 WeakPolarHBondContact O-CE2 3.23Å; F703-Q705 VanDerWaalsContact C-N 3.31Å; F703-L709 HydrophobicContact CB-CB 4.29Å; F703-L709 HydrophobicContact CD2-CB 3.9Å; F703-L709 HydrophobicContact CD2-CD1 3.8Å; F703-L709 HydrophobicContact CD2-CG 4.45Å; F703-L709 HydrophobicContact CE2-CD1 3.96Å; F703-L709 HydrophobicContact CG-CB 4.24Å; F703-H712 HydrophobicContact CE1-CB 3.95Å; F703-H712 HydrophobicContact CE2-CB 3.91Å; F703-H712 AromaticContact CE2-CD2 3.35Å; F703-H712 WeakPolarHBondContact CE2-CD2 3.28Å; F703-H712 AromaticContact CE2-CG 3.63Å; F703-H712 HydrophobicContact CZ-CB 3.42Å; F703-H712 VanDerWaalsContact CZ-CB 3.42Å; F703-H712 AromaticContact CZ-CD2 3.46Å; F703-H712 VanDerWaalsContact CZ-CD2 3.46Å; F703-H712 WeakPolarHBondContact CZ-CD2 3.35Å; F703-H712 AromaticContact CZ-CG 3.22Å; F703-H712 AromaticContact CZ-ND1 3.76Å
704L87.5Confident86.9Confident42 Ų4271 Ų7122%0.2236%0.363CS..SBendtrans-74.7-21.5177.1-58.8172.2000112.7K687 E691 R692K687-L704 HydrophobicContact CG-CD1 3.94Å; E691-L704 WeakPolarHBondContact O-CD2 3.44Å; R692-L704 HydrophobicContact CG-CD2 4.09Å
705Q87.6Confident86.5Confident55 Ų5573.3 Ų73.326%0.25738%0.377SS..SBendtrans-137.7138.7-174.3-68178.9-13.300111.4V683 F694 F703 R707 S708 L709V683-Q705 HydrophobicContact CG1-CG 3.56Å; V683-Q705 HydrophobicContact CG2-CG 4.43Å; F694-Q705 VanDerWaalsContact CD2-C 3.47Å; F703-Q705 VanDerWaalsContact C-N 3.31Å; Q705-R707 VanDerWaalsContact C-N 3.25Å; Q705-R707 HydrophobicContact CB-CG 4.14Å; Q705-R707 PolarHBondContact O-N 3.19Å; Q705-S708 WeakPolarHBondContact O-CB 3.41Å; Q705-S708 PolarHBondContact O-N 2.83Å; Q705-L709 PolarHBondContact O-N 2.87Å
706K86.7Confident86.2Confident152 Ų15270.1 Ų70.166%0.66136%0.362SS*.Hα-helixtrans-55.8-35.6177.4-170.8172.6-178.5173.30113.8F694 S708 L709 K710F694-K706 HydrophobicContact CD1-CB 3.95Å; F694-K706 HydrophobicContact CD1-CG 4.33Å; F694-K706 HydrophobicContact CE1-CB 3.73Å; F694-K706 HydrophobicContact CE1-CD 4.45Å; F694-K706 HydrophobicContact CE1-CG 4.26Å; F694-K706 HydrophobicContact CE2-CB 4.39Å; F694-K706 HydrophobicContact CG-CB 4.38Å; F694-K706 HydrophobicContact CZ-CB 3.96Å; K706-S708 VanDerWaalsContact C-N 3.31Å; K706-S708 PolarHBondContact O-N 3.22Å; K706-L709 PolarHBondContact O-N 3.12Å; K706-K710 PolarHBondContact O-N 3.11Å
707R84.6Confident85.9Confident182 Ų18273 Ų7369%0.68738%0.382SS*.Hα-helixtrans-64.8-34.1177.566.1-180177.1179.51.2112.8Q705 K710 A711Q705-R707 VanDerWaalsContact C-N 3.25Å; Q705-R707 HydrophobicContact CB-CG 4.14Å; Q705-R707 PolarHBondContact O-N 3.19Å; R707-K710 PolarHBondContact O-N 3.04Å; R707-A711 PolarHBondContact O-N 3.31Å
708S86.7Confident85.5Confident49 Ų4970.2 Ų70.234%0.34337%0.374SS..Hα-helixtrans-71.9-41177.2-560000110.7Q705 K706 A711 H712Q705-S708 WeakPolarHBondContact O-CB 3.41Å; Q705-S708 PolarHBondContact O-N 2.83Å; K706-S708 VanDerWaalsContact C-N 3.31Å; K706-S708 PolarHBondContact O-N 3.22Å; S708-A711 PolarHBondContact O-N 3.36Å; S708-H712 VanDerWaalsContact O-CB 3.29Å; S708-H712 WeakPolarHBondContact O-CB 3.46Å; S708-H712 PolarHBondContact O-N 3.05Å
709L87.4Confident85.2Confident22 Ų2270.4 Ų70.412%0.11538%0.375CS..Hα-helixtrans-60.1-47170.7174.761.4000111F694 C696 F703 Q705 K706 A711 H712 L713F694-L709 HydrophobicContact CB-CB 4.08Å; F694-L709 HydrophobicContact CB-CD2 3.85Å; C696-L709 HydrophobicContact CB-CD1 3.81Å; F703-L709 HydrophobicContact CB-CB 4.29Å; F703-L709 HydrophobicContact CD2-CB 3.9Å; F703-L709 HydrophobicContact CD2-CD1 3.8Å; F703-L709 HydrophobicContact CD2-CG 4.45Å; F703-L709 HydrophobicContact CE2-CD1 3.96Å; F703-L709 HydrophobicContact CG-CB 4.24Å; Q705-L709 PolarHBondContact O-N 2.87Å; K706-L709 PolarHBondContact O-N 3.12Å; L709-A711 PolarHBondContact O-N 3.27Å; L709-H712 CarbonylContact O-C 3.43Å; L709-H712 WeakPolarHBondContact O-CA 3.31Å; L709-H712 WeakPolarHBondContact O-CB 3.47Å; L709-H712 PolarHBondContact O-N 3.35Å; L709-H712 VanDerWaalsContact O-N 3.09Å; L709-L713 HydrophobicContact CD1-CD1 4.38Å; L709-L713 HydrophobicContact CD1-CD2 4.3Å; L709-L713 HydrophobicContact CD1-CG 4.07Å; L709-L713 HydrophobicContact CG-CD1 4.19Å; L709-L713 HydrophobicContact CG-CG 4.32Å; L709-L713 WeakPolarHBondContact O-CG 3.38Å; L709-L713 PolarHBondContact O-N 2.73Å
710K85.3Confident84.9Confident152 Ų15275.2 Ų75.266%0.66139%0.386SS*.Hα-helixtrans-59.4-46.4179.2-171176.4-179.1179.80112.6K706 R707 H712 L713 C714K706-K710 PolarHBondContact O-N 3.11Å; R707-K710 PolarHBondContact O-N 3.04Å; K710-H712 PolarHBondContact O-N 2.82Å; K710-L713 PolarHBondContact O-N 3.15Å; K710-C714 PolarHBondContact O-N 3.22Å; K710-C714 PolarHBondContact O-SG 3.37Å; K710-C714 VanDerWaalsContact O-SG 3.41Å
711A83.7Confident84.7Confident22 Ų2276.6 Ų76.618%0.18239%0.385CS..Hα-helixtrans-65.1-29.9176.500000112.6R707 S708 L709 C714 Y733R707-A711 PolarHBondContact O-N 3.31Å; S708-A711 PolarHBondContact O-N 3.36Å; L709-A711 PolarHBondContact O-N 3.27Å; A711-C714 WeakPolarHBondContact O-CB 3.38Å; A711-Y733 HydrophobicContact CB-CD1 4.26Å; A711-Y733 HydrophobicContact CB-CG 4.41Å
712H86.1Confident84.5Confident18 Ų1873.9 Ų73.98%0.08337%0.374CS..Hα-helixtrans-73.1-39.8173.9167.768.4000112.7C696 C699 F703 S708 L709 K710 C714 L715 H716C696-H712 PolarHBondContact SG-NE2 2.75Å; C699-H712 VanDerWaalsContact SG-CE1 3.56Å; C699-H712 PolarHBondContact SG-NE2 2.95Å; F703-H712 HydrophobicContact CE1-CB 3.95Å; F703-H712 HydrophobicContact CE2-CB 3.91Å; F703-H712 AromaticContact CE2-CD2 3.35Å; F703-H712 WeakPolarHBondContact CE2-CD2 3.28Å; F703-H712 AromaticContact CE2-CG 3.63Å; F703-H712 HydrophobicContact CZ-CB 3.42Å; F703-H712 VanDerWaalsContact CZ-CB 3.42Å; F703-H712 AromaticContact CZ-CD2 3.46Å; F703-H712 VanDerWaalsContact CZ-CD2 3.46Å; F703-H712 WeakPolarHBondContact CZ-CD2 3.35Å; F703-H712 AromaticContact CZ-CG 3.22Å; F703-H712 AromaticContact CZ-ND1 3.76Å; S708-H712 VanDerWaalsContact O-CB 3.29Å; S708-H712 WeakPolarHBondContact O-CB 3.46Å; S708-H712 PolarHBondContact O-N 3.05Å; L709-H712 CarbonylContact O-C 3.43Å; L709-H712 WeakPolarHBondContact O-CA 3.31Å; L709-H712 WeakPolarHBondContact O-CB 3.47Å; L709-H712 PolarHBondContact O-N 3.35Å; L709-H712 VanDerWaalsContact O-N 3.09Å; K710-H712 PolarHBondContact O-N 2.82Å; H712-C714 PolarHBondContact O-N 2.8Å; H712-L715 VanDerWaalsContact O-CB 3.23Å; H712-L715 WeakPolarHBondContact O-CB 3.45Å; H712-L715 PolarHBondContact O-N 2.73Å; H712-H716 AromaticContact CE1-CD2 3.8Å; H712-H716 AromaticContact CE1-NE2 3.52Å; H712-H716 AromaticContact NE2-CD2 3.6Å; H712-H716 AromaticContact NE2-NE2 3.35Å; H712-H716 PolarHBondContact NE2-NE2 3.46Å
713L85.8Confident84.4Confident54 Ų5476.1 Ų76.128%0.28339%0.387SS..Hα-helixtrans-60.1-31174.8-69.2173.8000112L709 K710 L715 H716 S717L709-L713 HydrophobicContact CD1-CD1 4.38Å; L709-L713 HydrophobicContact CD1-CD2 4.3Å; L709-L713 HydrophobicContact CD1-CG 4.07Å; L709-L713 HydrophobicContact CG-CD1 4.19Å; L709-L713 HydrophobicContact CG-CG 4.32Å; L709-L713 WeakPolarHBondContact O-CG 3.38Å; L709-L713 PolarHBondContact O-N 2.73Å; K710-L713 PolarHBondContact O-N 3.15Å; L713-L715 PolarHBondContact O-N 3.26Å; L713-H716 WeakPolarHBondContact O-CB 3.35Å; L713-H716 PolarHBondContact O-N 2.9Å; L713-S717 PolarHBondContact O-N 3.47Å; L713-S717 PolarHBondContact O-OG 3.46Å
714C84Confident84.4Confident14 Ų1474.3 Ų74.310%0.09538%0.379CS..Hα-helixtrans-62.3-21.4171.7-66.80000113.8K710 A711 H712 G718 E719 T732K710-C714 PolarHBondContact O-N 3.22Å; K710-C714 PolarHBondContact O-SG 3.37Å; K710-C714 VanDerWaalsContact O-SG 3.41Å; A711-C714 WeakPolarHBondContact O-CB 3.38Å; H712-C714 PolarHBondContact O-N 2.8Å; C714-G718 CarbonylContact O-C 3.44Å; C714-G718 WeakPolarHBondContact O-CA 3.45Å; C714-G718 PolarHBondContact O-N 3.28Å; C714-E719 VanDerWaalsContact CB-O 3.31Å; C714-E719 WeakPolarHBondContact CB-O 3.37Å; C714-E719 PolarHBondContact O-N 3.49Å; C714-T732 HydrophobicContact CB-CG2 3.69Å
715L81Confident84.3Confident115 Ų11580 Ų8060%0.60241%0.41SS*.Hα-helixtrans-75.4-29.6172.9-59.2171.3000111.8H712 L713 T732H712-L715 VanDerWaalsContact O-CB 3.23Å; H712-L715 WeakPolarHBondContact O-CB 3.45Å; H712-L715 PolarHBondContact O-N 2.73Å; L713-L715 PolarHBondContact O-N 3.26Å; L715-T732 HydrophobicContact CD2-CG2 4.03Å
716H84Confident84.1Confident73 Ų7382 Ų8234%0.33842%0.419SS..Hα-helixtrans-78-46.7177.2-81-78.3000111.9E698 C699 H712 L713 G718E698-H716 WeakPolarHBondContact OE2-CB 3.31Å; E698-H716 IonicContact OE2-CE1 3.79Å; E698-H716 IonicContact OE2-CG 3.09Å; E698-H716 IonicContact OE2-ND1 2.88Å; E698-H716 PolarHBondContact OE2-ND1 3.49Å; C699-H716 PolarHBondContact SG-NE2 2.82Å; C699-H716 VanDerWaalsContact SG-NE2 3.39Å; H712-H716 AromaticContact CE1-CD2 3.8Å; H712-H716 AromaticContact CE1-NE2 3.52Å; H712-H716 AromaticContact NE2-CD2 3.6Å; H712-H716 AromaticContact NE2-NE2 3.35Å; H712-H716 PolarHBondContact NE2-NE2 3.46Å; L713-H716 WeakPolarHBondContact O-CB 3.35Å; L713-H716 PolarHBondContact O-N 2.9Å; H716-G718 PolarHBondContact O-N 3.1Å
717S83.6Confident84.1Confident64 Ų6477.5 Ų77.545%0.44841%0.406SS..Hα-helixtrans-74.3-13.3177.563.70000113.7L713 E719L713-S717 PolarHBondContact O-N 3.47Å; L713-S717 PolarHBondContact O-OG 3.46Å; S717-E719 PolarHBondContact O-N 3.3Å; S717-E719 VanDerWaalsContact O-N 3.12Å; S717-E719 WeakPolarHBondContact OG-CB 3.32Å; S717-E719 WeakPolarHBondContact OG-CG 3.39Å; S717-E719 PolarHBondContact OG-N 3.15Å
718G78.2Confident84.1Confident55 Ų5571.2 Ų71.257%0.56740%0.398SS*.  trans68.8-2-170.400000114C714 H716 R720C714-G718 CarbonylContact O-C 3.44Å; C714-G718 WeakPolarHBondContact O-CA 3.45Å; C714-G718 PolarHBondContact O-N 3.28Å; H716-G718 PolarHBondContact O-N 3.1Å; G718-R720 PolarHBondContact O-N 3.47Å
719E79.8Confident84.1Confident125 Ų12576.9 Ų76.958%0.58441%0.412SS*.  trans-68.4127.1-178.8-67.8179.3177.200110.8C714 S717 P721C714-E719 VanDerWaalsContact CB-O 3.31Å; C714-E719 WeakPolarHBondContact CB-O 3.37Å; C714-E719 PolarHBondContact O-N 3.49Å; S717-E719 PolarHBondContact O-N 3.3Å; S717-E719 VanDerWaalsContact O-N 3.12Å; S717-E719 WeakPolarHBondContact OG-CB 3.32Å; S717-E719 WeakPolarHBondContact OG-CG 3.39Å; S717-E719 PolarHBondContact OG-N 3.15Å; E719-P721 WeakPolarHBondContact O-CD 3.29Å
720R83Confident84Confident154 Ų15477.9 Ų77.958%0.58142%0.421SS*.  trans-121.681.4175.4-72.3170.6162.9-175.81.9108.7G718 F722 S730 F731 T732G718-R720 PolarHBondContact O-N 3.47Å; R720-F722 PolarHBondContact O-N 3Å; R720-F722 VanDerWaalsContact O-N 3.08Å; R720-S730 VanDerWaalsContact CB-CB 3.47Å; R720-S730 VanDerWaalsContact CD-O 3.31Å; R720-S730 WeakPolarHBondContact CD-O 3.49Å; R720-S730 WeakPolarHBondContact O-CB 3.38Å; R720-F731 CarbonylContact C-O 3.58Å; R720-F731 VanDerWaalsContact C-O 3.3Å; R720-F731 WeakPolarHBondContact CA-O 3.36Å; R720-T732 HydrophobicContact CG-CG2 4.08Å
721P80.6Confident84Confident78 Ų7872.7 Ų72.751%0.50640%0.398SS..  trans-68.5-12.1-168-18.731.6000114.7E719E719-P721 WeakPolarHBondContact O-CD 3.29Å
722F82.6Confident83.8Confident72 Ų7272.8 Ų72.832%0.31640%0.397SS..EExtended strand (participates in β ladder)trans-113.792.3-171.1-55.7-73.1000109.8R720 S730 F731 Y733 V734 L737R720-F722 PolarHBondContact O-N 3Å; R720-F722 VanDerWaalsContact O-N 3.08Å; F722-S730 CarbonylContact O-C 3.55Å; F722-S730 WeakPolarHBondContact O-CA 3.03Å; F722-F731 HydrophobicContact CB-CB 4.49Å; F722-F731 PolarHBondContact N-O 3.21Å; F722-F731 WeakPolarHBondContact O-CD2 3.42Å; F722-F731 PolarHBondContact O-N 3.5Å; F722-Y733 VanDerWaalsContact CD2-CA 3.42Å; F722-V734 HydrophobicContact CD1-CG2 3.52Å; F722-V734 HydrophobicContact CD2-CG2 4.43Å; F722-V734 HydrophobicContact CE1-CG2 3.21Å; F722-V734 HydrophobicContact CE2-CG2 4.19Å; F722-V734 HydrophobicContact CG-CG2 4.12Å; F722-V734 HydrophobicContact CZ-CG2 3.59Å; F722-L737 HydrophobicContact CB-CB 4.23Å; F722-L737 HydrophobicContact CB-CD2 3.92Å
723S85.5Confident83.6Confident61 Ų6177.7 Ų77.743%0.42742%0.415SS..EExtended strand (participates in β ladder)trans-83.6145.8174.7500000111.8R729S723-R729 CarbonylContact C-O 3.55Å; S723-R729 WeakPolarHBondContact CA-O 3.22Å
724C88.5Confident83.4Confident2 Ų278.2 Ų78.21%0.01442%0.421CS..  trans-82.9125165.4179.20000109.1E726 G728 R729 L737 H744C724-E726 VanDerWaalsContact C-N 3.26Å; C724-E726 PolarHBondContact O-N 3.07Å; C724-G728 WeakPolarHBondContact O-CA 3.49Å; C724-G728 PolarHBondContact O-N 3Å; C724-R729 PolarHBondContact N-O 3.48Å; C724-L737 HydrophobicContact CB-CD1 3.71Å; C724-H744 VanDerWaalsContact SG-CD2 3.57Å; C724-H744 PolarHBondContact SG-NE2 3Å; C724-H744 VanDerWaalsContact SG-NE2 3.42Å
725D86Confident83.2Confident162 Ų16279 Ų7987%0.86643%0.432SS*.THydrogen-bonded Turntrans-68.6-27.5179.3-58.1-35.3000112.2
726E82.1Confident83.3Confident96 Ų9674.3 Ų74.345%0.44941%0.409SS..THydrogen-bonded Turntrans-80.2-31.6-177.6-69.5-179142.900113.6C724 H744 K748C724-E726 VanDerWaalsContact C-N 3.26Å; C724-E726 PolarHBondContact O-N 3.07Å; E726-H744 WeakPolarHBondContact OE2-CB 3.17Å; E726-H744 IonicContact OE2-CD2 3.73Å; E726-H744 PolarHBondContact OE2-CD2 3.47Å; E726-H744 IonicContact OE2-CG 3.19Å; E726-K748 IonicContact OE1-NZ 3.98Å; E726-K748 PolarHBondContact OE1-NZ 3.13Å
727C88Confident83.3Confident57 Ų5771.9 Ų71.939%0.38540%0.399SS..THydrogen-bonded Turntrans-131.92.5-178.576.10000115.6R729 H740 H744C727-R729 PolarHBondContact O-N 2.81Å; C727-H740 VanDerWaalsContact SG-CE1 3.52Å; C727-H740 PolarHBondContact SG-NE2 2.94Å; C727-H744 PolarHBondContact SG-NE2 2.81Å
728G84.8Confident83.4Confident50 Ų5075.7 Ų75.752%0.51541%0.407SS..  trans71.4-6.2-179.800000115.6C724 S730C724-G728 WeakPolarHBondContact O-CA 3.49Å; C724-G728 PolarHBondContact O-N 3Å; G728-S730 PolarHBondContact O-N 3.08Å; G728-S730 PolarHBondContact O-OG 3.26Å
729R86.7Confident83.7Confident168 Ų16877.7 Ų77.763%0.63441%0.408SS*.  trans-62129.5180-74-177.1179.4-179.32.7110.6S723 C724 C727 F731S723-R729 CarbonylContact C-O 3.55Å; S723-R729 WeakPolarHBondContact CA-O 3.22Å; C724-R729 PolarHBondContact N-O 3.48Å; C727-R729 PolarHBondContact O-N 2.81Å; R729-F731 HydrophobicContact CB-CE2 3.88Å; R729-F731 HydrophobicContact CB-CZ 4Å; R729-F731 WeakPolarHBondContact O-CD2 3.37Å; R729-F731 VanDerWaalsContact O-CE2 3.28Å; R729-F731 WeakPolarHBondContact O-CE2 3.37Å
730S84.7Confident83.9Confident43 Ų4372.8 Ų72.830%0.30139%0.386SS..EExtended strand (participates in β ladder)trans-106.7141.5-176.6-60.40000111.6R720 F722 G728R720-S730 VanDerWaalsContact CB-CB 3.47Å; R720-S730 VanDerWaalsContact CD-O 3.31Å; R720-S730 WeakPolarHBondContact CD-O 3.49Å; R720-S730 WeakPolarHBondContact O-CB 3.38Å; F722-S730 CarbonylContact O-C 3.55Å; F722-S730 WeakPolarHBondContact O-CA 3.03Å; G728-S730 PolarHBondContact O-N 3.08Å; G728-S730 PolarHBondContact O-OG 3.26Å
731F84.3Confident84.1Confident43 Ų4368.9 Ų68.919%0.18938%0.375CS..EExtended strand (participates in β ladder)trans-126.2154.9-174.2-59.2-89.6000111.3R720 F722 R729 A736 L737 H740R720-F731 CarbonylContact C-O 3.58Å; R720-F731 VanDerWaalsContact C-O 3.3Å; R720-F731 WeakPolarHBondContact CA-O 3.36Å; F722-F731 HydrophobicContact CB-CB 4.49Å; F722-F731 PolarHBondContact N-O 3.21Å; F722-F731 WeakPolarHBondContact O-CD2 3.42Å; F722-F731 PolarHBondContact O-N 3.5Å; R729-F731 HydrophobicContact CB-CE2 3.88Å; R729-F731 HydrophobicContact CB-CZ 4Å; R729-F731 WeakPolarHBondContact O-CD2 3.37Å; R729-F731 VanDerWaalsContact O-CE2 3.28Å; R729-F731 WeakPolarHBondContact O-CE2 3.37Å; F731-A736 HydrophobicContact CB-CB 4.08Å; F731-A736 HydrophobicContact CD1-CB 3.76Å; F731-A736 HydrophobicContact CG-CB 4.17Å; F731-L737 HydrophobicContact CB-CB 4.37Å; F731-L737 HydrophobicContact CD2-CB 3.91Å; F731-L737 HydrophobicContact CD2-CD1 3.77Å; F731-L737 HydrophobicContact CD2-CG 4.45Å; F731-L737 HydrophobicContact CE2-CD1 3.93Å; F731-L737 HydrophobicContact CG-CB 4.3Å; F731-H740 HydrophobicContact CE1-CB 4Å; F731-H740 HydrophobicContact CE2-CB 3.9Å; F731-H740 AromaticContact CE2-CD2 3.3Å; F731-H740 WeakPolarHBondContact CE2-CD2 3.41Å; F731-H740 AromaticContact CE2-CG 3.67Å; F731-H740 HydrophobicContact CZ-CB 3.42Å; F731-H740 VanDerWaalsContact CZ-CB 3.42Å; F731-H740 AromaticContact CZ-CD2 3.37Å; F731-H740 WeakPolarHBondContact CZ-CD2 3.49Å; F731-H740 AromaticContact CZ-CG 3.25Å; F731-H740 AromaticContact CZ-ND1 3.9Å
732T80.9Confident84.2Confident25 Ų2567.4 Ų67.415%0.15337%0.37CS..SBendtrans-79.1-17.3-179.555.20000113.6C714 L715 R720C714-T732 HydrophobicContact CB-CG2 3.69Å; L715-T732 HydrophobicContact CD2-CG2 4.03Å; R720-T732 HydrophobicContact CG-CG2 4.08Å
733Y81.7Confident84.3Confident120 Ų12067.1 Ų67.147%0.47137%0.374SS..SBendtrans-151.8151.6175.370.1-78000112.7A711 F722 G735 A736 L737A711-Y733 HydrophobicContact CB-CD1 4.26Å; A711-Y733 HydrophobicContact CB-CG 4.41Å; F722-Y733 VanDerWaalsContact CD2-CA 3.42Å; Y733-G735 VanDerWaalsContact CD2-N 3.32Å; Y733-G735 PolarHBondContact O-N 3.5Å; Y733-G735 VanDerWaalsContact O-N 3.1Å; Y733-A736 HydrophobicContact CD1-CB 4.1Å; Y733-A736 HydrophobicContact CE1-CB 3.63Å; Y733-A736 HydrophobicContact CE2-CB 4.16Å; Y733-A736 PolarHBondContact O-N 3.32Å; Y733-A736 VanDerWaalsContact O-N 3.13Å; Y733-L737 PolarHBondContact O-N 2.93Å
734V80.7Confident84.1Confident65 Ų6565.7 Ų65.739%0.39436%0.361SS..Hα-helixtrans-53.7-33.3-176.8-179.70000113.9F722 L737 K738F722-V734 HydrophobicContact CD1-CG2 3.52Å; F722-V734 HydrophobicContact CD2-CG2 4.43Å; F722-V734 HydrophobicContact CE1-CG2 3.21Å; F722-V734 HydrophobicContact CE2-CG2 4.19Å; F722-V734 HydrophobicContact CG-CG2 4.12Å; F722-V734 HydrophobicContact CZ-CG2 3.59Å; V734-L737 PolarHBondContact O-N 2.87Å; V734-K738 HydrophobicContact CG1-CD 4.31Å; V734-K738 HydrophobicContact CG1-CG 4.27Å; V734-K738 WeakPolarHBondContact O-CG 3.33Å; V734-K738 PolarHBondContact O-N 3.01Å
735G80.7Confident83.5Confident32 Ų3269.1 Ų69.133%0.3339%0.389SS..Hα-helixtrans-64.7-42.3-179.200000112.7Y733 L737 K738 T739Y733-G735 VanDerWaalsContact CD2-N 3.32Å; Y733-G735 PolarHBondContact O-N 3.5Å; Y733-G735 VanDerWaalsContact O-N 3.1Å; G735-L737 VanDerWaalsContact C-N 3.34Å; G735-K738 PolarHBondContact O-N 2.74Å; G735-T739 PolarHBondContact O-N 2.88Å; G735-T739 PolarHBondContact O-OG1 2.88Å
736A82.7Confident83Confident16 Ų1670.4 Ų70.413%0.13239%0.387CS..Hα-helixtrans-66-38.4175.500000111.7F731 Y733 T739 H740F731-A736 HydrophobicContact CB-CB 4.08Å; F731-A736 HydrophobicContact CD1-CB 3.76Å; F731-A736 HydrophobicContact CG-CB 4.17Å; Y733-A736 HydrophobicContact CD1-CB 4.1Å; Y733-A736 HydrophobicContact CE1-CB 3.63Å; Y733-A736 HydrophobicContact CE2-CB 4.16Å; Y733-A736 PolarHBondContact O-N 3.32Å; Y733-A736 VanDerWaalsContact O-N 3.13Å; A736-T739 WeakPolarHBondContact CA-OG1 3.42Å; A736-T739 PolarHBondContact O-N 2.64Å; A736-T739 PolarHBondContact O-OG1 2.87Å; A736-H740 WeakPolarHBondContact O-CB 3.07Å; A736-H740 PolarHBondContact O-N 3.23Å
737L84.8Confident82.2Confident22 Ų2272.2 Ų72.212%0.11540%0.396CS..Hα-helixtrans-61.6-46.5172.1175.462.5000111.2F722 C724 F731 Y733 V734 G735 T739 H740 I741F722-L737 HydrophobicContact CB-CB 4.23Å; F722-L737 HydrophobicContact CB-CD2 3.92Å; C724-L737 HydrophobicContact CB-CD1 3.71Å; F731-L737 HydrophobicContact CB-CB 4.37Å; F731-L737 HydrophobicContact CD2-CB 3.91Å; F731-L737 HydrophobicContact CD2-CD1 3.77Å; F731-L737 HydrophobicContact CD2-CG 4.45Å; F731-L737 HydrophobicContact CE2-CD1 3.93Å; F731-L737 HydrophobicContact CG-CB 4.3Å; Y733-L737 PolarHBondContact O-N 2.93Å; V734-L737 PolarHBondContact O-N 2.87Å; G735-L737 VanDerWaalsContact C-N 3.34Å; L737-T739 PolarHBondContact O-N 3.33Å; L737-H740 CarbonylContact O-C 3.55Å; L737-H740 WeakPolarHBondContact O-CA 3.4Å; L737-H740 WeakPolarHBondContact O-CB 3.46Å; L737-H740 PolarHBondContact O-N 3.38Å; L737-H740 VanDerWaalsContact O-N 3.08Å; L737-I741 HydrophobicContact CD1-CD1 3.83Å; L737-I741 HydrophobicContact CD1-CG1 3.88Å; L737-I741 HydrophobicContact CD2-CD1 4.23Å; L737-I741 HydrophobicContact CG-CD1 3.69Å; L737-I741 HydrophobicContact CG-CG1 4.2Å; L737-I741 WeakPolarHBondContact O-CG1 3.41Å; L737-I741 PolarHBondContact O-N 3.27Å
738K85.6Confident80.7Confident143 Ų14376.4 Ų76.462%0.62241%0.407SS*.Hα-helixtrans-60.4-43.3178.3-77.2-176.3177.1-169.20113V734 G735 H740 A742V734-K738 HydrophobicContact CG1-CD 4.31Å; V734-K738 HydrophobicContact CG1-CG 4.27Å; V734-K738 WeakPolarHBondContact O-CG 3.33Å; V734-K738 PolarHBondContact O-N 3.01Å; G735-K738 PolarHBondContact O-N 2.74Å; K738-H740 PolarHBondContact O-N 3.31Å; K738-A742 WeakPolarHBondContact O-CB 3.35Å; K738-A742 PolarHBondContact O-N 3.29Å
739T83.2Confident79.2Confident97 Ų9779.6 Ų79.660%0.59542%0.419SS*.Hα-helixtrans-64-32.7175.446.80000111.9G735 A736 L737G735-T739 PolarHBondContact O-N 2.88Å; G735-T739 PolarHBondContact O-OG1 2.88Å; A736-T739 WeakPolarHBondContact CA-OG1 3.42Å; A736-T739 PolarHBondContact O-N 2.64Å; A736-T739 PolarHBondContact O-OG1 2.87Å; L737-T739 PolarHBondContact O-N 3.33Å
740H85.6Confident77.5Confident22 Ų2277.4 Ų77.410%0.10243%0.429CS..Hα-helixtrans-75.6-44.1176.9170.164.3000113C727 F731 A736 L737 K738 A742 V743 H744C727-H740 VanDerWaalsContact SG-CE1 3.52Å; C727-H740 PolarHBondContact SG-NE2 2.94Å; F731-H740 HydrophobicContact CE1-CB 4Å; F731-H740 HydrophobicContact CE2-CB 3.9Å; F731-H740 AromaticContact CE2-CD2 3.3Å; F731-H740 WeakPolarHBondContact CE2-CD2 3.41Å; F731-H740 AromaticContact CE2-CG 3.67Å; F731-H740 HydrophobicContact CZ-CB 3.42Å; F731-H740 VanDerWaalsContact CZ-CB 3.42Å; F731-H740 AromaticContact CZ-CD2 3.37Å; F731-H740 WeakPolarHBondContact CZ-CD2 3.49Å; F731-H740 AromaticContact CZ-CG 3.25Å; F731-H740 AromaticContact CZ-ND1 3.9Å; A736-H740 WeakPolarHBondContact O-CB 3.07Å; A736-H740 PolarHBondContact O-N 3.23Å; L737-H740 CarbonylContact O-C 3.55Å; L737-H740 WeakPolarHBondContact O-CA 3.4Å; L737-H740 WeakPolarHBondContact O-CB 3.46Å; L737-H740 PolarHBondContact O-N 3.38Å; L737-H740 VanDerWaalsContact O-N 3.08Å; K738-H740 PolarHBondContact O-N 3.31Å; H740-A742 PolarHBondContact O-N 2.79Å; H740-V743 WeakPolarHBondContact O-CA 3.5Å; H740-V743 WeakPolarHBondContact O-CB 3.04Å; H740-V743 PolarHBondContact O-N 3.49Å; H740-H744 AromaticContact CE1-NE2 3.55Å; H740-H744 AromaticContact NE2-NE2 3.34Å; H740-H744 PolarHBondContact NE2-NE2 3.26Å
741I85.5Confident75.7Confident72 Ų7280.9 Ų80.937%0.36945%0.453SS..Hα-helixtrans-58.1-36.7172.4-66.8169.2000110.6L737 V743 H744 A745L737-I741 HydrophobicContact CD1-CD1 3.83Å; L737-I741 HydrophobicContact CD1-CG1 3.88Å; L737-I741 HydrophobicContact CD2-CD1 4.23Å; L737-I741 HydrophobicContact CG-CD1 3.69Å; L737-I741 HydrophobicContact CG-CG1 4.2Å; L737-I741 WeakPolarHBondContact O-CG1 3.41Å; L737-I741 PolarHBondContact O-N 3.27Å; I741-V743 PolarHBondContact O-N 3Å; I741-H744 PolarHBondContact O-N 3.35Å; I741-H744 VanDerWaalsContact O-N 3.09Å; I741-A745 PolarHBondContact O-N 3.07Å
742A84.2Confident73.7Confident48 Ų4890.5 Ų90.540%0.39751%0.506SS..Hα-helixtrans-62.5-18.7174.200000113.7K738 H740 K746K738-A742 WeakPolarHBondContact O-CB 3.35Å; K738-A742 PolarHBondContact O-N 3.29Å; H740-A742 PolarHBondContact O-N 2.79Å; A742-K746 WeakPolarHBondContact O-CG 3.27Å; A742-K746 PolarHBondContact O-N 2.79Å
743V83.8Confident73.3Confident66 Ų6693.8 Ų93.840%0.452%0.523SS..Hα-helixtrans-73.7-47.1170.6-176.30000109.9H740 I741 A745 K746 E747H740-V743 WeakPolarHBondContact O-CA 3.5Å; H740-V743 WeakPolarHBondContact O-CB 3.04Å; H740-V743 PolarHBondContact O-N 3.49Å; I741-V743 PolarHBondContact O-N 3Å; V743-A745 VanDerWaalsContact C-N 3.28Å; V743-A745 PolarHBondContact O-N 2.87Å; V743-K746 WeakPolarHBondContact O-CB 3.13Å; V743-K746 PolarHBondContact O-N 3.43Å; V743-E747 PolarHBondContact O-N 2.87Å
744H82.3Confident72.9Confident31 Ų3192.4 Ų92.414%0.14453%0.526CS..Hα-helixtrans-60-38.5174.7-64.1-50.9000112.9C724 E726 C727 H740 I741 K746 E747 K748C724-H744 VanDerWaalsContact SG-CD2 3.57Å; C724-H744 PolarHBondContact SG-NE2 3Å; C724-H744 VanDerWaalsContact SG-NE2 3.42Å; E726-H744 WeakPolarHBondContact OE2-CB 3.17Å; E726-H744 IonicContact OE2-CD2 3.73Å; E726-H744 PolarHBondContact OE2-CD2 3.47Å; E726-H744 IonicContact OE2-CG 3.19Å; C727-H744 PolarHBondContact SG-NE2 2.81Å; H740-H744 AromaticContact CE1-NE2 3.55Å; H740-H744 AromaticContact NE2-NE2 3.34Å; H740-H744 PolarHBondContact NE2-NE2 3.26Å; I741-H744 PolarHBondContact O-N 3.35Å; I741-H744 VanDerWaalsContact O-N 3.09Å; H744-K746 PolarHBondContact O-N 3.12Å; H744-E747 PolarHBondContact O-N 3.08Å; H744-K748 PolarHBondContact O-N 2.93Å; H744-K748 VanDerWaalsContact O-N 3.12Å
745A75.9Confident72.5Confident74 Ų7493.9 Ų93.961%0.61253%0.533SS*.Hα-helixtrans-63.6-24.5175.600000113.4I741 V743I741-A745 PolarHBondContact O-N 3.07Å; V743-A745 VanDerWaalsContact C-N 3.28Å; V743-A745 PolarHBondContact O-N 2.87Å
746K74Confident72Confident188 Ų18897.5 Ų97.582%0.81755%0.545SS*.Hα-helixtrans-83.9-20.4172.6-71.3177.1179.3-172.60112.8A742 V743 H744A742-K746 WeakPolarHBondContact O-CG 3.27Å; A742-K746 PolarHBondContact O-N 2.79Å; V743-K746 WeakPolarHBondContact O-CB 3.13Å; V743-K746 PolarHBondContact O-N 3.43Å; H744-K746 PolarHBondContact O-N 3.12Å
747E66.9Low71.3Confident135 Ų135102.6 Ų102.663%0.63157%0.571SS**Hα-helixtrans-95.2-15.3-175.9-72.2178.3173.800114.1V743 H744 P749V743-E747 PolarHBondContact O-N 2.87Å; H744-E747 PolarHBondContact O-N 3.08Å; E747-P749 WeakPolarHBondContact O-CD 3.37Å
748K55.7Low70.4Confident144 Ų144108 Ų10863%0.62660%0.601SS**SBendtrans-77.6109.6172.7-89176.2173.31640110.8E726 H744E726-K748 IonicContact OE1-NZ 3.98Å; E726-K748 PolarHBondContact OE1-NZ 3.13Å; H744-K748 PolarHBondContact O-N 2.93Å; H744-K748 VanDerWaalsContact O-N 3.12Å
749P53.5Low69.3Low117 Ų117105.5 Ų105.576%0.7660%0.6SS**  trans-68.3136.8173.528.5-33000110.1E747 S751E747-P749 WeakPolarHBondContact O-CD 3.37Å; P749-S751 PolarHBondContact O-N 3.23Å
750S50.7Low68.3Low122 Ų122106.2 Ų106.285%0.85360%0.6SS**  trans-59.498.7171.8-460000109.9L752S750-L752 PolarHBondContact O-N 2.86Å
751S46.2Very low66.8Low116 Ų116113.2 Ų113.281%0.81164%0.642SS**  trans-76.7111.4165.157.70000108.5P749P749-S751 PolarHBondContact O-N 3.23Å
752L43.2Very low65.1Low245 Ų245116.9 Ų116.9100%1.28367%0.667SS**  trans-630162.7-89.2156.1000111.2S750S750-L752 PolarHBondContact O-N 2.86Å

Retrieved 752 of 752 residues in 125.2 ms (Link to these results)

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