A0A1D5RDM0_MACMU Loading...

Zinc finger protein 84

May be involved in transcriptional regulation.

AlphaFold DB , UniProt , Accession A0A1D5RDM0, Species MACMU (Macaca mulatta, Rhesus macaque), Gene ZNF84, Length 738 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
1M36Very low48.6Very low242 Ų242130.6 Ų130.6100%1.19268%0.683SS**  0118.70-158.3166.2-170.800106.8
2T33.5Very low50.5Low135 Ų135127.8 Ų127.883%0.82867%0.669SS**PPolyproline II helixtrans-77.6123.4-177.9300000110.2L4T2-L4 PolarHBondContact O-N 2.93Å
3M31.8Very low51.8Low183 Ų183122.5 Ų122.590%0.90164%0.641SS**PPolyproline II helixtrans-75116.8161.7-70.6-65.9-174.300107.4Q5M3-Q5 PolarHBondContact O-N 2.99Å
4L35.4Very low53.3Low164 Ų164115.3 Ų115.386%0.85961%0.606SS**PPolyproline II helixtrans-70.9116.8161.6-77.4164.9000106.8T2 E6T2-L4 PolarHBondContact O-N 2.93Å; L4-E6 PolarHBondContact O-N 3.43Å
5Q39Very low54.6Low164 Ų164113.4 Ų113.477%0.76660%0.601SS**  trans-81.5109.1170.5-179173.5-16.700107.4M3 S7M3-Q5 PolarHBondContact O-N 2.99Å; Q5-S7 PolarHBondContact O-N 2.99Å
6E44.5Very low55.7Low180 Ų180112 Ų11284%0.84159%0.594SS**  trans-59.4135.7175.7-67.7173.9141.800110L4 F8L4-E6 PolarHBondContact O-N 3.43Å; E6-F8 PolarHBondContact O-N 3.15Å
7S50.5Low56.8Low113 Ų113108.7 Ų108.779%0.7957%0.573SS**  trans-80.183.6-174540000110.7Q5 S9Q5-S7 PolarHBondContact O-N 2.99Å; S7-S9 PolarHBondContact O-N 3.36Å
8F54.7Low57.7Low95 Ų95106.9 Ų106.942%0.41757%0.568SS.*  trans-57.4125.4177.1-157.9-103.3000111.4E6 D12 L13 L44 Y49E6-F8 PolarHBondContact O-N 3.15Å; F8-D12 HydrophobicContact CD2-CB 4.31Å; F8-D12 HydrophobicContact CE2-CB 3.94Å; F8-D12 HydrophobicContact CZ-CB 4.07Å; F8-L13 HydrophobicContact CE1-CD1 3.82Å; F8-L13 HydrophobicContact CE1-CD2 4.22Å; F8-L13 HydrophobicContact CE1-CG 3.76Å; F8-L13 HydrophobicContact CZ-CD1 4.37Å; F8-L13 HydrophobicContact CZ-CD2 3.92Å; F8-L13 HydrophobicContact CZ-CG 3.9Å; F8-L44 HydrophobicContact CD1-CD2 3.88Å; F8-L44 HydrophobicContact CE1-CD2 4.1Å; F8-Y49 HydrophobicContact CB-CE1 3.99Å
9S67.1Low58.2Low37 Ų37106.8 Ų106.826%0.25956%0.563SS.*  trans-107.7-178.6-172.2750000112.5S7 D11 D12S7-S9 PolarHBondContact O-N 3.36Å; S9-D11 PolarHBondContact OG-N 3.12Å; S9-D12 WeakPolarHBondContact CA-OD2 3.28Å; S9-D12 VanDerWaalsContact CB-OD2 3.31Å; S9-D12 WeakPolarHBondContact CB-OD2 3.25Å; S9-D12 PolarHBondContact N-OD2 3.15Å; S9-D12 PolarHBondContact OG-N 3.07Å; S9-D12 PolarHBondContact OG-OD2 3.48Å
10F71.4Confident58.5Low8 Ų8110.2 Ų110.24%0.03557%0.573CS.*SBendtrans-74.8-33167.6179.8-93.2000111.7D12 L13 S14 M37 Y41 L44 V51 P54 I57F10-D12 PolarHBondContact O-N 3.04Å; F10-L13 CarbonylContact O-C 3.55Å; F10-L13 WeakPolarHBondContact O-CA 3.39Å; F10-L13 PolarHBondContact O-N 3.19Å; F10-S14 PolarHBondContact O-N 2.88Å; F10-M37 HydrophobicContact CZ-SD 4.12Å; F10-Y41 HydrophobicContact CD2-CD2 4.25Å; F10-L44 HydrophobicContact CB-CD1 4.19Å; F10-L44 HydrophobicContact CD2-CD1 3.92Å; F10-V51 HydrophobicContact CB-CG1 4.07Å; F10-P54 HydrophobicContact CB-CG 4.01Å; F10-P54 HydrophobicContact CD1-CB 4.02Å; F10-P54 HydrophobicContact CD1-CG 3.48Å; F10-P54 VanDerWaalsContact CD1-CG 3.48Å; F10-P54 HydrophobicContact CD2-CG 4.13Å; F10-P54 HydrophobicContact CE1-CB 4.22Å; F10-P54 HydrophobicContact CE1-CG 3.97Å; F10-P54 HydrophobicContact CG-CG 3.58Å; F10-I57 HydrophobicContact CE1-CG1 4.36Å; F10-I57 HydrophobicContact CE2-CD1 3.96Å; F10-I57 HydrophobicContact CE2-CG1 4.02Å; F10-I57 HydrophobicContact CZ-CD1 3.68Å; F10-I57 HydrophobicContact CZ-CG1 3.76Å
11D70.4Confident59.2Low116 Ų116109.5 Ų109.562%0.6257%0.567SS**THydrogen-bonded Turntrans-72-20.4-174-46.2-25.1000111.4S9 L13 S14S9-D11 PolarHBondContact OG-N 3.12Å; D11-L13 PolarHBondContact O-N 3.35Å; D11-S14 PolarHBondContact O-OG 3.46Å
12D71.4Confident61.2Low97 Ų9798.3 Ų98.352%0.51951%0.512SS..THydrogen-bonded Turntrans-69.5-11.8166.9-61.8-68.6000113.5F8 S9 F10F8-D12 HydrophobicContact CD2-CB 4.31Å; F8-D12 HydrophobicContact CE2-CB 3.94Å; F8-D12 HydrophobicContact CZ-CB 4.07Å; S9-D12 WeakPolarHBondContact CA-OD2 3.28Å; S9-D12 VanDerWaalsContact CB-OD2 3.31Å; S9-D12 WeakPolarHBondContact CB-OD2 3.25Å; S9-D12 PolarHBondContact N-OD2 3.15Å; S9-D12 PolarHBondContact OG-N 3.07Å; S9-D12 PolarHBondContact OG-OD2 3.48Å; F10-D12 PolarHBondContact O-N 3.04Å
13L67.9Low63Low59 Ų5997.1 Ų97.131%0.30950%0.496SS..SBendtrans-126.21.1179.2-68.7-172.5000114F8 F10 D11 N40 L44F8-L13 HydrophobicContact CE1-CD1 3.82Å; F8-L13 HydrophobicContact CE1-CD2 4.22Å; F8-L13 HydrophobicContact CE1-CG 3.76Å; F8-L13 HydrophobicContact CZ-CD1 4.37Å; F8-L13 HydrophobicContact CZ-CD2 3.92Å; F8-L13 HydrophobicContact CZ-CG 3.9Å; F10-L13 CarbonylContact O-C 3.55Å; F10-L13 WeakPolarHBondContact O-CA 3.39Å; F10-L13 PolarHBondContact O-N 3.19Å; D11-L13 PolarHBondContact O-N 3.35Å; L13-N40 PolarHBondContact O-ND2 3Å; L13-N40 VanDerWaalsContact O-ND2 3.12Å; L13-L44 HydrophobicContact CD1-CD1 4.11Å; L13-L44 HydrophobicContact CD1-CD2 4.22Å; L13-L44 HydrophobicContact CD1-CG 4.15Å
14S72.9Confident64.9Low21 Ų2195.5 Ų95.515%0.14749%0.491CS..  trans-80.9164171.676.20000111.1F10 D11 D16F10-S14 PolarHBondContact O-N 2.88Å; D11-S14 PolarHBondContact O-OG 3.46Å; S14-D16 PolarHBondContact OG-OD2 3.43Å
15V71.9Confident66.7Low87 Ų8789.3 Ų89.353%0.52746%0.459SS..  trans-144.282.1172.7-178.70000106.8F17 Y33 M37V15-F17 HydrophobicContact CG1-CE2 4.28Å; V15-F17 HydrophobicContact CG1-CZ 4.41Å; V15-F17 WeakPolarHBondContact O-CD2 3.37Å; V15-Y33 HydrophobicContact CB-CE2 4.5Å; V15-Y33 VanDerWaalsContact O-CE2 3.23Å; V15-Y33 WeakPolarHBondContact O-CE2 3.4Å; V15-Y33 PolarHBondContact O-OH 2.94Å; V15-M37 HydrophobicContact CB-CE 3.85Å; V15-M37 HydrophobicContact CG2-CE 4.01Å; V15-M37 VanDerWaalsContact N-CE 3.28Å
16D73.1Confident68.3Low91 Ų9184.5 Ų84.549%0.48744%0.438SS..  trans-72.6139.3-173.6-61-66.4000111.9S14S14-D16 PolarHBondContact OG-OD2 3.43Å
17F73.8Confident69.4Low56 Ų5680.8 Ų80.825%0.24643%0.43CS..  trans-112.2135.3-179.4-75.7-82000110.8V15 E21 W22 L25 Y33V15-F17 HydrophobicContact CG1-CE2 4.28Å; V15-F17 HydrophobicContact CG1-CZ 4.41Å; V15-F17 WeakPolarHBondContact O-CD2 3.37Å; F17-E21 HydrophobicContact CD1-CB 3.89Å; F17-W22 HydrophobicContact CB-CB 4.27Å; F17-W22 HydrophobicContact CB-CE3 4.08Å; F17-W22 AromaticContact CD2-CE3 3.97Å; F17-W22 HydrophobicContact CD2-CE3 3.97Å; F17-W22 HydrophobicContact CD2-CZ3 4.18Å; F17-W22 HydrophobicContact CG-CE3 4.14Å; F17-L25 HydrophobicContact CD1-CD1 4.26Å; F17-L25 HydrophobicContact CD2-CD1 4.33Å; F17-L25 HydrophobicContact CE1-CD1 4.01Å; F17-L25 HydrophobicContact CE1-CD2 4.3Å; F17-L25 HydrophobicContact CE2-CD1 4.09Å; F17-L25 HydrophobicContact CG-CD1 4.41Å; F17-L25 HydrophobicContact CZ-CD1 3.92Å; F17-L25 HydrophobicContact CZ-CD2 4.47Å; F17-Y33 HydrophobicContact CD2-CD2 4.11Å; F17-Y33 AromaticContact CD2-CE2 3.79Å; F17-Y33 HydrophobicContact CD2-CE2 3.79Å; F17-Y33 AromaticContact CE2-CD2 3.62Å; F17-Y33 HydrophobicContact CE2-CD2 3.62Å; F17-Y33 AromaticContact CE2-CE2 3.63Å; F17-Y33 HydrophobicContact CE2-CE2 3.63Å; F17-Y33 HydrophobicContact CE2-CG 4.45Å
18T73.6Confident69.9Low77 Ų7779.2 Ų79.247%0.47242%0.419SS..  trans-67.6157.3165.667.40000110.3K20 E21 W22T18-K20 PolarHBondContact O-N 3.11Å; T18-K20 VanDerWaalsContact O-N 3.13Å; T18-E21 VanDerWaalsContact CB-OE2 3.29Å; T18-E21 WeakPolarHBondContact CB-OE2 3.21Å; T18-E21 WeakPolarHBondContact CG2-OE2 3.49Å; T18-E21 PolarHBondContact N-OE2 2.86Å; T18-E21 PolarHBondContact O-N 3.08Å; T18-E21 VanDerWaalsContact O-N 3.11Å; T18-E21 VanDerWaalsContact OG1-CD 3.3Å; T18-E21 WeakPolarHBondContact OG1-CG 3.21Å; T18-E21 PolarHBondContact OG1-N 3.15Å; T18-E21 PolarHBondContact OG1-OE2 2.8Å; T18-W22 WeakPolarHBondContact O-CB 3.31Å; T18-W22 PolarHBondContact O-N 3.43Å
19Q67.3Low70.5Confident104 Ų10478.7 Ų78.749%0.48642%0.417SS..Hα-helixtrans-54.8-34.5177.7-170.3-176.740.400112.5Q23 W67Q19-Q23 WeakPolarHBondContact O-CG 3.32Å; Q19-Q23 PolarHBondContact O-N 3.2Å; Q19-W67 HydrophobicContact CB-CB 4.43Å; Q19-W67 HydrophobicContact CB-CD2 4.09Å; Q19-W67 HydrophobicContact CB-CG 3.94Å; Q19-W67 HydrophobicContact CG-CD2 3.8Å; Q19-W67 HydrophobicContact CG-CE3 4.14Å; Q19-W67 HydrophobicContact CG-CG 4.18Å; Q19-W67 HydrophobicContact CG-CZ2 4.17Å; Q19-W67 HydrophobicContact CG-CZ3 4.45Å; Q19-W67 VanDerWaalsContact NE2-CZ2 3.27Å
20K64.9Low71.1Confident175 Ų17578.8 Ų78.876%0.76141%0.413SS*.Hα-helixtrans-70.1-40179.5-69.9171.8-177162.60112.4T18 L24T18-K20 PolarHBondContact O-N 3.11Å; T18-K20 VanDerWaalsContact O-N 3.13Å; K20-L24 WeakPolarHBondContact O-CG 3.49Å
21E71.6Confident71.1Confident95 Ų9583.1 Ų83.144%0.44444%0.437SS..Hα-helixtrans-73.7-38.7176.9-65.1159131.900111.3F17 T18 Q23 L24F17-E21 HydrophobicContact CD1-CB 3.89Å; T18-E21 VanDerWaalsContact CB-OE2 3.29Å; T18-E21 WeakPolarHBondContact CB-OE2 3.21Å; T18-E21 WeakPolarHBondContact CG2-OE2 3.49Å; T18-E21 PolarHBondContact N-OE2 2.86Å; T18-E21 PolarHBondContact O-N 3.08Å; T18-E21 VanDerWaalsContact O-N 3.11Å; T18-E21 VanDerWaalsContact OG1-CD 3.3Å; T18-E21 WeakPolarHBondContact OG1-CG 3.21Å; T18-E21 PolarHBondContact OG1-N 3.15Å; T18-E21 PolarHBondContact OG1-OE2 2.8Å; E21-Q23 VanDerWaalsContact C-N 3.26Å; E21-Q23 PolarHBondContact O-N 3.39Å; E21-L24 WeakPolarHBondContact O-CB 3.48Å; E21-L24 PolarHBondContact O-N 3.3Å
22W78.8Confident71.1Confident8 Ų882.8 Ų82.83%0.0343%0.434CS..Hα-helixtrans-61-33177.2-172.5-101.1000112.9F17 T18 L24 L25 K30 Y33 E65 P66 W67F17-W22 HydrophobicContact CB-CB 4.27Å; F17-W22 HydrophobicContact CB-CE3 4.08Å; F17-W22 AromaticContact CD2-CE3 3.97Å; F17-W22 HydrophobicContact CD2-CE3 3.97Å; F17-W22 HydrophobicContact CD2-CZ3 4.18Å; F17-W22 HydrophobicContact CG-CE3 4.14Å; T18-W22 WeakPolarHBondContact O-CB 3.31Å; T18-W22 PolarHBondContact O-N 3.43Å; W22-L24 VanDerWaalsContact C-N 3.27Å; W22-L24 PolarHBondContact O-N 3.47Å; W22-L25 HydrophobicContact CD2-CD1 4.42Å; W22-L25 HydrophobicContact CE3-CD1 3.66Å; W22-L25 HydrophobicContact CZ3-CD1 3.88Å; W22-L25 PolarHBondContact O-N 2.87Å; W22-K30 HydrophobicContact CH2-CB 4.11Å; W22-K30 HydrophobicContact CH2-CG 4.01Å; W22-K30 HydrophobicContact CZ2-CB 4.02Å; W22-K30 HydrophobicContact CZ2-CD 3.83Å; W22-K30 HydrophobicContact CZ2-CG 3.73Å; W22-K30 WeakPolarHBondContact O-CE 3.45Å; W22-K30 PolarHBondContact O-NZ 2.86Å; W22-Y33 AromaticContact CH2-CD1 3.52Å; W22-Y33 HydrophobicContact CH2-CD1 3.52Å; W22-Y33 HydrophobicContact CH2-CE1 4.15Å; W22-Y33 HydrophobicContact CH2-CG 4.12Å; W22-Y33 AromaticContact CZ3-CD1 3.43Å; W22-Y33 HydrophobicContact CZ3-CD1 3.43Å; W22-Y33 VanDerWaalsContact CZ3-CD1 3.43Å; W22-Y33 HydrophobicContact CZ3-CD2 4.48Å; W22-Y33 AromaticContact CZ3-CE1 3.84Å; W22-Y33 HydrophobicContact CZ3-CE1 3.84Å; W22-Y33 AromaticContact CZ3-CG 3.78Å; W22-Y33 HydrophobicContact CZ3-CG 3.78Å; W22-E65 VanDerWaalsContact NE1-CD 3.34Å; W22-E65 PolarHBondContact NE1-OE1 3.16Å; W22-P66 HydrophobicContact CD2-CG 4.26Å; W22-P66 HydrophobicContact CE3-CG 4.16Å; W22-P66 HydrophobicContact CH2-CG 3.92Å; W22-P66 HydrophobicContact CZ2-CG 3.99Å; W22-P66 HydrophobicContact CZ3-CG 4Å; W22-W67 HydrophobicContact CB-CE3 4.49Å; W22-W67 AromaticContact CD1-CE3 3.61Å; W22-W67 AromaticContact CD1-CZ3 3.69Å; W22-W67 HydrophobicContact CG-CE3 4.17Å
23Q70.1Confident71.8Confident109 Ų10979.1 Ų79.151%0.50941%0.413SS..THydrogen-bonded Turntrans-77.3-6.7174.1-64.3-58.8-16.900114.3Q19 E21Q19-Q23 WeakPolarHBondContact O-CG 3.32Å; Q19-Q23 PolarHBondContact O-N 3.2Å; E21-Q23 VanDerWaalsContact C-N 3.26Å; E21-Q23 PolarHBondContact O-N 3.39Å
24L73.6Confident72.3Confident149 Ų14979.3 Ų79.378%0.7841%0.412SS*.THydrogen-bonded Turntrans-94.6-9.2173.2-64.1171.7000113.1K20 E21 W22K20-L24 WeakPolarHBondContact O-CG 3.49Å; E21-L24 WeakPolarHBondContact O-CB 3.48Å; E21-L24 PolarHBondContact O-N 3.3Å; W22-L24 VanDerWaalsContact C-N 3.27Å; W22-L24 PolarHBondContact O-N 3.47Å
25L72.4Confident72.3Confident35 Ų3583.2 Ų83.218%0.18343%0.431CS..SBendtrans-81.6133177.6-61.5179.7000111.6F17 W22 Q29 K30F17-L25 HydrophobicContact CD1-CD1 4.26Å; F17-L25 HydrophobicContact CD2-CD1 4.33Å; F17-L25 HydrophobicContact CE1-CD1 4.01Å; F17-L25 HydrophobicContact CE1-CD2 4.3Å; F17-L25 HydrophobicContact CE2-CD1 4.09Å; F17-L25 HydrophobicContact CG-CD1 4.41Å; F17-L25 HydrophobicContact CZ-CD1 3.92Å; F17-L25 HydrophobicContact CZ-CD2 4.47Å; W22-L25 HydrophobicContact CD2-CD1 4.42Å; W22-L25 HydrophobicContact CE3-CD1 3.66Å; W22-L25 HydrophobicContact CZ3-CD1 3.88Å; W22-L25 PolarHBondContact O-N 2.87Å; L25-Q29 HydrophobicContact CB-CB 4.19Å; L25-Q29 HydrophobicContact CD2-CB 4.41Å; L25-Q29 VanDerWaalsContact CD2-OE1 3.31Å; L25-K30 HydrophobicContact CB-CG 3.88Å
26D72.1Confident72.6Confident63 Ų6381.7 Ų81.734%0.33742%0.422SS..  trans-71.7161.6174.781.158.4000112.2S28 Q29 K30D26-S28 PolarHBondContact O-N 3.18Å; D26-S28 VanDerWaalsContact O-N 3.16Å; D26-S28 WeakPolarHBondContact OD1-CA 3.37Å; D26-S28 VanDerWaalsContact OD1-CB 3.27Å; D26-S28 WeakPolarHBondContact OD1-CB 3.26Å; D26-S28 PolarHBondContact OD1-N 3.48Å; D26-S28 PolarHBondContact OD1-OG 3.32Å; D26-Q29 WeakPolarHBondContact O-CB 3.43Å; D26-Q29 PolarHBondContact O-N 3.37Å; D26-Q29 PolarHBondContact OD1-N 2.89Å; D26-Q29 VanDerWaalsContact OD1-N 3.08Å; D26-Q29 VanDerWaalsContact OD2-CG 3.32Å; D26-Q29 WeakPolarHBondContact OD2-CG 3.31Å; D26-Q29 PolarHBondContact OD2-NE2 2.79Å; D26-K30 PolarHBondContact O-N 3.27Å
27P67.1Low73Confident102 Ų10277.6 Ų77.666%0.66240%0.4SS*.Hα-helixtrans-59.6-27.6-176.8-26.336000115N31P27-N31 WeakPolarHBondContact O-CB 3.44Å; P27-N31 VanDerWaalsContact O-CG 3.26Å; P27-N31 PolarHBondContact O-N 3.47Å; P27-N31 VanDerWaalsContact O-N 3.14Å; P27-N31 PolarHBondContact O-ND2 3.22Å; P27-N31 VanDerWaalsContact O-ND2 3.1Å
28S62.3Low73.2Confident80 Ų8077 Ų7756%0.55940%0.399SS*.Hα-helixtrans-75.1-35.8174.977.50000111.7D26 L32D26-S28 PolarHBondContact O-N 3.18Å; D26-S28 VanDerWaalsContact O-N 3.16Å; D26-S28 WeakPolarHBondContact OD1-CA 3.37Å; D26-S28 VanDerWaalsContact OD1-CB 3.27Å; D26-S28 WeakPolarHBondContact OD1-CB 3.26Å; D26-S28 PolarHBondContact OD1-N 3.48Å; D26-S28 PolarHBondContact OD1-OG 3.32Å; S28-L32 WeakPolarHBondContact O-CB 3.49Å; S28-L32 PolarHBondContact O-N 2.84Å
29Q67.1Low73.5Confident84 Ų8479.8 Ų79.839%0.39341%0.406SS..Hα-helixtrans-68.1-43173.5-64.9170.610.700111.7L25 D26 N31 L32 Y33L25-Q29 HydrophobicContact CB-CB 4.19Å; L25-Q29 HydrophobicContact CD2-CB 4.41Å; L25-Q29 VanDerWaalsContact CD2-OE1 3.31Å; D26-Q29 WeakPolarHBondContact O-CB 3.43Å; D26-Q29 PolarHBondContact O-N 3.37Å; D26-Q29 PolarHBondContact OD1-N 2.89Å; D26-Q29 VanDerWaalsContact OD1-N 3.08Å; D26-Q29 VanDerWaalsContact OD2-CG 3.32Å; D26-Q29 WeakPolarHBondContact OD2-CG 3.31Å; D26-Q29 PolarHBondContact OD2-NE2 2.79Å; Q29-N31 PolarHBondContact O-N 3.02Å; Q29-L32 PolarHBondContact O-N 3.24Å; Q29-Y33 WeakPolarHBondContact O-CB 3.35Å; Q29-Y33 PolarHBondContact O-N 2.83Å
30K78.8Confident74Confident38 Ų3876.7 Ų76.717%0.16539%0.393CS..Hα-helixtrans-61.2-41174.4-71.2-170.9173.4-172.30112.3W22 L25 D26 K34 E65W22-K30 HydrophobicContact CH2-CB 4.11Å; W22-K30 HydrophobicContact CH2-CG 4.01Å; W22-K30 HydrophobicContact CZ2-CB 4.02Å; W22-K30 HydrophobicContact CZ2-CD 3.83Å; W22-K30 HydrophobicContact CZ2-CG 3.73Å; W22-K30 WeakPolarHBondContact O-CE 3.45Å; W22-K30 PolarHBondContact O-NZ 2.86Å; L25-K30 HydrophobicContact CB-CG 3.88Å; D26-K30 PolarHBondContact O-N 3.27Å; K30-K34 PolarHBondContact O-N 3.44Å; K30-K34 VanDerWaalsContact O-N 3.15Å; K30-E65 IonicContact NZ-OE1 3.2Å; K30-E65 PolarHBondContact NZ-OE1 3.17Å
31N71.6Confident74.6Confident100 Ų10070.3 Ų70.354%0.53537%0.365SS..Hα-helixtrans-67.3-45.1174.6-74.9-28.9000112P27 Q29 Y33 K34 D35P27-N31 WeakPolarHBondContact O-CB 3.44Å; P27-N31 VanDerWaalsContact O-CG 3.26Å; P27-N31 PolarHBondContact O-N 3.47Å; P27-N31 VanDerWaalsContact O-N 3.14Å; P27-N31 PolarHBondContact O-ND2 3.22Å; P27-N31 VanDerWaalsContact O-ND2 3.1Å; Q29-N31 PolarHBondContact O-N 3.02Å; N31-Y33 VanDerWaalsContact C-N 3.29Å; N31-Y33 PolarHBondContact O-N 2.61Å; N31-K34 WeakPolarHBondContact O-CB 3.4Å; N31-K34 PolarHBondContact O-N 3.18Å; N31-K34 VanDerWaalsContact O-N 3.14Å; N31-D35 PolarHBondContact O-N 3.39Å
32L71.9Confident74.7Confident109 Ų10968.9 Ų68.957%0.57137%0.366SS*.Hα-helixtrans-59.7-39.6176.2179.362.7000111.9S28 Q29 D35 V36S28-L32 WeakPolarHBondContact O-CB 3.49Å; S28-L32 PolarHBondContact O-N 2.84Å; Q29-L32 PolarHBondContact O-N 3.24Å; L32-D35 PolarHBondContact O-N 3.29Å; L32-V36 HydrophobicContact CD1-CG2 3.99Å; L32-V36 HydrophobicContact CG-CG2 4.36Å; L32-V36 WeakPolarHBondContact O-CB 3.28Å; L32-V36 VanDerWaalsContact O-CG2 3.25Å; L32-V36 WeakPolarHBondContact O-CG2 3.36Å; L32-V36 PolarHBondContact O-N 3.47Å
33Y84.4Confident74.4Confident20 Ų2070.9 Ų70.98%0.07838%0.381CS..Hα-helixtrans-59.4-48.3173.5177.7-96.9000111.9V15 F17 W22 Q29 N31 V36 M37 L60 P66V15-Y33 HydrophobicContact CB-CE2 4.5Å; V15-Y33 VanDerWaalsContact O-CE2 3.23Å; V15-Y33 WeakPolarHBondContact O-CE2 3.4Å; V15-Y33 PolarHBondContact O-OH 2.94Å; F17-Y33 HydrophobicContact CD2-CD2 4.11Å; F17-Y33 AromaticContact CD2-CE2 3.79Å; F17-Y33 HydrophobicContact CD2-CE2 3.79Å; F17-Y33 AromaticContact CE2-CD2 3.62Å; F17-Y33 HydrophobicContact CE2-CD2 3.62Å; F17-Y33 AromaticContact CE2-CE2 3.63Å; F17-Y33 HydrophobicContact CE2-CE2 3.63Å; F17-Y33 HydrophobicContact CE2-CG 4.45Å; W22-Y33 AromaticContact CH2-CD1 3.52Å; W22-Y33 HydrophobicContact CH2-CD1 3.52Å; W22-Y33 HydrophobicContact CH2-CE1 4.15Å; W22-Y33 HydrophobicContact CH2-CG 4.12Å; W22-Y33 AromaticContact CZ3-CD1 3.43Å; W22-Y33 HydrophobicContact CZ3-CD1 3.43Å; W22-Y33 VanDerWaalsContact CZ3-CD1 3.43Å; W22-Y33 HydrophobicContact CZ3-CD2 4.48Å; W22-Y33 AromaticContact CZ3-CE1 3.84Å; W22-Y33 HydrophobicContact CZ3-CE1 3.84Å; W22-Y33 AromaticContact CZ3-CG 3.78Å; W22-Y33 HydrophobicContact CZ3-CG 3.78Å; Q29-Y33 WeakPolarHBondContact O-CB 3.35Å; Q29-Y33 PolarHBondContact O-N 2.83Å; N31-Y33 VanDerWaalsContact C-N 3.29Å; N31-Y33 PolarHBondContact O-N 2.61Å; Y33-V36 PolarHBondContact O-N 3.38Å; Y33-M37 HydrophobicContact CD1-CG 4.36Å; Y33-M37 HydrophobicContact CD2-CE 4.15Å; Y33-M37 HydrophobicContact CD2-CG 4.21Å; Y33-M37 HydrophobicContact CE1-CG 3.99Å; Y33-M37 HydrophobicContact CE2-CE 3.54Å; Y33-M37 HydrophobicContact CE2-CG 3.82Å; Y33-M37 HydrophobicContact CE2-SD 4.44Å; Y33-M37 HydrophobicContact CG-CG 4.49Å; Y33-M37 WeakPolarHBondContact O-CB 3.36Å; Y33-M37 WeakPolarHBondContact O-CG 3.47Å; Y33-M37 PolarHBondContact O-N 2.91Å; Y33-L60 HydrophobicContact CD1-CD1 4.43Å; Y33-L60 HydrophobicContact CD1-CD2 4.43Å; Y33-L60 HydrophobicContact CE1-CD1 4.02Å; Y33-L60 HydrophobicContact CE1-CD2 4.43Å; Y33-P66 HydrophobicContact CE1-CG 4.05Å
34K78.6Confident74.4Confident62 Ų6265.9 Ų65.927%0.2736%0.357SS..Hα-helixtrans-59-48.3177.3174.3164.7168.51610111.5K30 N31 M37 L38 L60K30-K34 PolarHBondContact O-N 3.44Å; K30-K34 VanDerWaalsContact O-N 3.15Å; N31-K34 WeakPolarHBondContact O-CB 3.4Å; N31-K34 PolarHBondContact O-N 3.18Å; N31-K34 VanDerWaalsContact O-N 3.14Å; K34-M37 PolarHBondContact O-N 3.14Å; K34-L38 HydrophobicContact CG-CD1 3.8Å; K34-L38 WeakPolarHBondContact O-CB 3.35Å; K34-L38 WeakPolarHBondContact O-CD1 3.5Å; K34-L38 WeakPolarHBondContact O-CG 3.44Å; K34-L38 PolarHBondContact O-N 2.85Å; K34-L60 HydrophobicContact CB-CD2 4.06Å; K34-L60 HydrophobicContact CD-CD2 4.37Å; K34-L60 WeakPolarHBondContact CE-O 3.32Å; K34-L60 HydrophobicContact CG-CB 4.46Å; K34-L60 HydrophobicContact CG-CD2 4.2Å; K34-L60 PolarHBondContact NZ-O 3.34Å
35D73.8Confident74.1Confident103 Ų10362.1 Ų62.155%0.55134%0.341SS*.Hα-helixtrans-62.8-45.4179.4-72.3-16.1000111.7N31 L32 L38 E39N31-D35 PolarHBondContact O-N 3.39Å; L32-D35 PolarHBondContact O-N 3.29Å; D35-L38 PolarHBondContact O-N 3.24Å; D35-E39 WeakPolarHBondContact O-CB 3.37Å; D35-E39 PolarHBondContact O-N 3.41Å
36V77.5Confident73.9Confident56 Ų5665.1 Ų65.134%0.33936%0.364SS..Hα-helixtrans-64.6-42.8178.91680000112.1L32 Y33 E39 N40L32-V36 HydrophobicContact CD1-CG2 3.99Å; L32-V36 HydrophobicContact CG-CG2 4.36Å; L32-V36 WeakPolarHBondContact O-CB 3.28Å; L32-V36 VanDerWaalsContact O-CG2 3.25Å; L32-V36 WeakPolarHBondContact O-CG2 3.36Å; L32-V36 PolarHBondContact O-N 3.47Å; Y33-V36 PolarHBondContact O-N 3.38Å; V36-E39 PolarHBondContact O-N 2.88Å; V36-N40 WeakPolarHBondContact O-CB 3.45Å; V36-N40 VanDerWaalsContact O-CG 3.25Å; V36-N40 PolarHBondContact O-N 3.46Å
37M82.4Confident73.6Confident4 Ų468.2 Ų68.22%0.0238%0.38CS..Hα-helixtrans-68.7-37179.7-69.6-58.6161.300112F10 V15 Y33 K34 Y41 I57 L60F10-M37 HydrophobicContact CZ-SD 4.12Å; V15-M37 HydrophobicContact CB-CE 3.85Å; V15-M37 HydrophobicContact CG2-CE 4.01Å; V15-M37 VanDerWaalsContact N-CE 3.28Å; Y33-M37 HydrophobicContact CD1-CG 4.36Å; Y33-M37 HydrophobicContact CD2-CE 4.15Å; Y33-M37 HydrophobicContact CD2-CG 4.21Å; Y33-M37 HydrophobicContact CE1-CG 3.99Å; Y33-M37 HydrophobicContact CE2-CE 3.54Å; Y33-M37 HydrophobicContact CE2-CG 3.82Å; Y33-M37 HydrophobicContact CE2-SD 4.44Å; Y33-M37 HydrophobicContact CG-CG 4.49Å; Y33-M37 WeakPolarHBondContact O-CB 3.36Å; Y33-M37 WeakPolarHBondContact O-CG 3.47Å; Y33-M37 PolarHBondContact O-N 2.91Å; K34-M37 PolarHBondContact O-N 3.14Å; M37-Y41 WeakPolarHBondContact O-CB 3.46Å; M37-Y41 PolarHBondContact O-N 3.49Å; M37-I57 HydrophobicContact CB-CD1 3.91Å; M37-I57 VanDerWaalsContact O-CD1 3.28Å; M37-I57 WeakPolarHBondContact O-CD1 3.43Å; M37-L60 HydrophobicContact CB-CD1 3.93Å
38L77.6Confident72.9Confident44 Ų4466.5 Ų66.523%0.2338%0.381CS..Hα-helixtrans-68.2-39.3172.9-67171000112.1K34 D35 S42 I57 E61K34-L38 HydrophobicContact CG-CD1 3.8Å; K34-L38 WeakPolarHBondContact O-CB 3.35Å; K34-L38 WeakPolarHBondContact O-CD1 3.5Å; K34-L38 WeakPolarHBondContact O-CG 3.44Å; K34-L38 PolarHBondContact O-N 2.85Å; D35-L38 PolarHBondContact O-N 3.24Å; L38-S42 WeakPolarHBondContact O-CB 3.36Å; L38-S42 PolarHBondContact O-N 3.09Å; L38-I57 HydrophobicContact CD2-CD1 4.47Å; L38-I57 HydrophobicContact CD2-CG2 4.07Å; L38-E61 HydrophobicContact CD2-CG 3.84Å
39E79.1Confident73.1Confident135 Ų13566.5 Ų66.563%0.63137%0.369SS*.Hα-helixtrans-67.7-38.5174.6-171.9169.5-159.500112D35 V36 S42 S43D35-E39 WeakPolarHBondContact O-CB 3.37Å; D35-E39 PolarHBondContact O-N 3.41Å; V36-E39 PolarHBondContact O-N 2.88Å; E39-S42 PolarHBondContact O-N 2.97Å; E39-S43 WeakPolarHBondContact O-CB 3.4Å; E39-S43 PolarHBondContact O-N 2.89Å; E39-S43 PolarHBondContact O-OG 2.95Å
40N78.2Confident72.5Confident40 Ų4071.4 Ų71.421%0.21439%0.392CS..Hα-helixtrans-62.9-49.3174.4-77.4-5.9000111.4L13 V36 S43 L44L13-N40 PolarHBondContact O-ND2 3Å; L13-N40 VanDerWaalsContact O-ND2 3.12Å; V36-N40 WeakPolarHBondContact O-CB 3.45Å; V36-N40 VanDerWaalsContact O-CG 3.25Å; V36-N40 PolarHBondContact O-N 3.46Å; N40-S43 PolarHBondContact O-N 3.42Å; N40-L44 PolarHBondContact O-N 2.9Å
41Y77.9Confident71.7Confident40 Ų4071 Ų7116%0.15739%0.393CS..Hα-helixtrans-61.3-46.5176.1179.5-108.9000111.6F10 M37 S43 L44 V45 V51 K53 I57F10-Y41 HydrophobicContact CD2-CD2 4.25Å; M37-Y41 WeakPolarHBondContact O-CB 3.46Å; M37-Y41 PolarHBondContact O-N 3.49Å; Y41-S43 VanDerWaalsContact C-N 3.27Å; Y41-S43 PolarHBondContact O-N 3.41Å; Y41-L44 PolarHBondContact O-N 3.09Å; Y41-V45 HydrophobicContact CD2-CG2 4.44Å; Y41-V45 HydrophobicContact CE1-CG2 4.15Å; Y41-V45 HydrophobicContact CE2-CG2 3.99Å; Y41-V45 WeakPolarHBondContact O-CG2 3.41Å; Y41-V45 PolarHBondContact O-N 3.33Å; Y41-V51 HydrophobicContact CD2-CG1 4.34Å; Y41-V51 HydrophobicContact CE2-CB 4.3Å; Y41-V51 HydrophobicContact CE2-CG1 3.97Å; Y41-K53 HydrophobicContact CE1-CG 4.33Å; Y41-K53 HydrophobicContact CE2-CG 4.46Å; Y41-I57 HydrophobicContact CD1-CG2 3.89Å; Y41-I57 HydrophobicContact CD2-CG1 4.43Å; Y41-I57 HydrophobicContact CE1-CG2 4.34Å; Y41-I57 HydrophobicContact CG-CG1 4.2Å; Y41-I57 HydrophobicContact CG-CG2 4.09Å
42S73.8Confident71.3Confident66 Ų6674.3 Ų74.346%0.46241%0.407SS..Hα-helixtrans-59.8-37.7176.4-168.20000112.3L38 E39 S46L38-S42 WeakPolarHBondContact O-CB 3.36Å; L38-S42 PolarHBondContact O-N 3.09Å; E39-S42 PolarHBondContact O-N 2.97Å; S42-S46 WeakPolarHBondContact O-CB 3.47Å; S42-S46 PolarHBondContact O-N 3.39Å; S42-S46 PolarHBondContact O-OG 3.36Å
43S72.8Confident71.4Confident50 Ų5072.9 Ų72.935%0.3540%0.397SS..Hα-helixtrans-68.5-45.2177.2-64.80000112.4E39 N40 Y41 S46 L47E39-S43 WeakPolarHBondContact O-CB 3.4Å; E39-S43 PolarHBondContact O-N 2.89Å; E39-S43 PolarHBondContact O-OG 2.95Å; N40-S43 PolarHBondContact O-N 3.42Å; Y41-S43 VanDerWaalsContact C-N 3.27Å; Y41-S43 PolarHBondContact O-N 3.41Å; S43-S46 CarbonylContact O-C 3.39Å; S43-S46 PolarHBondContact O-N 3.01Å; S43-L47 WeakPolarHBondContact O-CB 3.41Å; S43-L47 VanDerWaalsContact O-CG 3.26Å; S43-L47 WeakPolarHBondContact O-CG 3.36Å; S43-L47 PolarHBondContact O-N 3.23Å
44L69.4Low70.9Confident3 Ų373 Ų732%0.01640%0.4CS..Hα-helixtrans-61.8-44.2176.7-74.6168.6000111.9F8 F10 L13 N40 Y41 S46 L47 G48 Y49 V51F8-L44 HydrophobicContact CD1-CD2 3.88Å; F8-L44 HydrophobicContact CE1-CD2 4.1Å; F10-L44 HydrophobicContact CB-CD1 4.19Å; F10-L44 HydrophobicContact CD2-CD1 3.92Å; L13-L44 HydrophobicContact CD1-CD1 4.11Å; L13-L44 HydrophobicContact CD1-CD2 4.22Å; L13-L44 HydrophobicContact CD1-CG 4.15Å; N40-L44 PolarHBondContact O-N 2.9Å; Y41-L44 PolarHBondContact O-N 3.09Å; L44-S46 VanDerWaalsContact C-N 3.34Å; L44-S46 PolarHBondContact O-N 3.37Å; L44-L47 PolarHBondContact O-N 3.35Å; L44-G48 PolarHBondContact O-N 2.95Å; L44-Y49 HydrophobicContact CD2-CD2 4.41Å; L44-Y49 PolarHBondContact O-N 3.21Å; L44-V51 HydrophobicContact CB-CG2 4.27Å
45V67.7Low70.7Confident71 Ų7176.2 Ų76.243%0.4342%0.42SS..Hα-helixtrans-63.4-40.4174.1174.30000111.1Y41 L47 G48Y41-V45 HydrophobicContact CD2-CG2 4.44Å; Y41-V45 HydrophobicContact CE1-CG2 4.15Å; Y41-V45 HydrophobicContact CE2-CG2 3.99Å; Y41-V45 WeakPolarHBondContact O-CG2 3.41Å; Y41-V45 PolarHBondContact O-N 3.33Å; V45-L47 VanDerWaalsContact C-N 3.27Å; V45-L47 PolarHBondContact O-N 3.45Å; V45-G48 PolarHBondContact O-N 3.1Å; V45-G48 VanDerWaalsContact O-N 3.1Å
46S67.6Low70.6Confident97 Ų9772.3 Ų72.368%0.67840%0.4SS*.Hα-helixtrans-69.3-21.5176.9-61.70000113.9S42 S43 L44 G48S42-S46 WeakPolarHBondContact O-CB 3.47Å; S42-S46 PolarHBondContact O-N 3.39Å; S42-S46 PolarHBondContact O-OG 3.36Å; S43-S46 CarbonylContact O-C 3.39Å; S43-S46 PolarHBondContact O-N 3.01Å; L44-S46 VanDerWaalsContact C-N 3.34Å; L44-S46 PolarHBondContact O-N 3.37Å; S46-G48 VanDerWaalsContact C-N 3.32Å
47L66.6Low70.7Confident129 Ų12969.7 Ų69.768%0.67538%0.384SS*.THydrogen-bonded Turntrans-85.7-2.9172.5-71.1167.8000113S43 L44 V45 Y49S43-L47 WeakPolarHBondContact O-CB 3.41Å; S43-L47 VanDerWaalsContact O-CG 3.26Å; S43-L47 WeakPolarHBondContact O-CG 3.36Å; S43-L47 PolarHBondContact O-N 3.23Å; L44-L47 PolarHBondContact O-N 3.35Å; V45-L47 VanDerWaalsContact C-N 3.27Å; V45-L47 PolarHBondContact O-N 3.45Å; L47-Y49 HydrophobicContact CB-CD2 3.84Å; L47-Y49 HydrophobicContact CB-CE2 3.91Å
48G53Low70.5Confident66 Ų6674.4 Ų74.468%0.6840%0.404SS*.THydrogen-bonded Turntrans89.514.6173.300000115.6L44 V45 S46L44-G48 PolarHBondContact O-N 2.95Å; V45-G48 PolarHBondContact O-N 3.1Å; V45-G48 VanDerWaalsContact O-N 3.1Å; S46-G48 VanDerWaalsContact C-N 3.32Å
49Y66.4Low70.4Confident80 Ų8075.1 Ų75.131%0.31441%0.406SS..  trans-77.3129.6174.4-68.9-100.1000110.5F8 L44 L47 V51F8-Y49 HydrophobicContact CB-CE1 3.99Å; L44-Y49 HydrophobicContact CD2-CD2 4.41Å; L44-Y49 PolarHBondContact O-N 3.21Å; L47-Y49 HydrophobicContact CB-CD2 3.84Å; L47-Y49 HydrophobicContact CB-CE2 3.91Å; Y49-V51 PolarHBondContact O-N 3.36Å
50E54.5Low70.3Confident186 Ų18669 Ų6987%0.86938%0.377SS*.  trans-78.868.5175.8-116.4-171.6163.200110.9
51V61.3Low70.1Confident31 Ų3171.6 Ų71.619%0.18839%0.388CS..PPolyproline II helixtrans-80.4118.4-180-175.80000110.2F10 Y41 L44 Y49 K53F10-V51 HydrophobicContact CB-CG1 4.07Å; Y41-V51 HydrophobicContact CD2-CG1 4.34Å; Y41-V51 HydrophobicContact CE2-CB 4.3Å; Y41-V51 HydrophobicContact CE2-CG1 3.97Å; L44-V51 HydrophobicContact CB-CG2 4.27Å; Y49-V51 PolarHBondContact O-N 3.36Å; V51-K53 PolarHBondContact O-N 3.05Å
52M63.9Low69.5Low169 Ų16975.5 Ų75.583%0.83341%0.408SS*.PPolyproline II helixtrans-61.5130.6164.4-72.6-86.278.100108.7P54M52-P54 WeakPolarHBondContact O-CD 3.43Å; M52-P54 VanDerWaalsContact O-N 3.15Å
53K72.2Confident68.9Low79 Ų7975 Ų7534%0.34341%0.412SS..PPolyproline II helixtrans-60.5116.3-173-171174.3-168169.20110.6Y41 V51 I57 E61Y41-K53 HydrophobicContact CE1-CG 4.33Å; Y41-K53 HydrophobicContact CE2-CG 4.46Å; V51-K53 PolarHBondContact O-N 3.05Å; K53-I57 HydrophobicContact CG-CB 4.46Å; K53-I57 HydrophobicContact CG-CG2 4.19Å; K53-E61 WeakPolarHBondContact CE-OE1 3.49Å; K53-E61 IonicContact NZ-OE1 2.78Å; K53-E61 PolarHBondContact NZ-OE1 3.46Å; K53-E61 IonicContact NZ-OE2 2.73Å; K53-E61 PolarHBondContact NZ-OE2 3.45Å
54P75.6Confident68.6Low23 Ų2378 Ų7815%0.14942%0.421CS..PPolyproline II helixtrans-67.2147.2-177.2-19.531.4000112.2F10 M52 V56 I57 F58F10-P54 HydrophobicContact CB-CG 4.01Å; F10-P54 HydrophobicContact CD1-CB 4.02Å; F10-P54 HydrophobicContact CD1-CG 3.48Å; F10-P54 VanDerWaalsContact CD1-CG 3.48Å; F10-P54 HydrophobicContact CD2-CG 4.13Å; F10-P54 HydrophobicContact CE1-CB 4.22Å; F10-P54 HydrophobicContact CE1-CG 3.97Å; F10-P54 HydrophobicContact CG-CG 3.58Å; M52-P54 WeakPolarHBondContact O-CD 3.43Å; M52-P54 VanDerWaalsContact O-N 3.15Å; P54-V56 PolarHBondContact O-N 3.1Å; P54-I57 HydrophobicContact CB-CG1 4.28Å; P54-I57 HydrophobicContact CG-CG1 4.17Å; P54-I57 WeakPolarHBondContact O-CA 3.49Å; P54-I57 WeakPolarHBondContact O-CB 3.22Å; P54-I57 PolarHBondContact O-N 3.1Å; P54-F58 PolarHBondContact O-N 3.16Å
55D72.6Confident68.5Low128 Ų12881.7 Ų81.768%0.68444%0.438SS*.Hα-helixtrans-60.3-33.5-179.7-70.8-18000112.5I57 F58 K59D55-I57 VanDerWaalsContact C-N 3.33Å; D55-I57 PolarHBondContact O-N 3.36Å; D55-F58 PolarHBondContact O-N 3.05Å; D55-K59 WeakPolarHBondContact O-CG 3.41Å; D55-K59 PolarHBondContact O-N 3.04Å
56V73.3Confident68.1Low22 Ų2278.6 Ų78.613%0.13342%0.42CS..Hα-helixtrans-58.7-43.6172.6172.80000111.2P54 L60 P66P54-V56 PolarHBondContact O-N 3.1Å; V56-L60 HydrophobicContact CG1-CD1 3.93Å; V56-L60 WeakPolarHBondContact O-CB 3.29Å; V56-L60 WeakPolarHBondContact O-CG 3.46Å; V56-L60 PolarHBondContact O-N 3.27Å; V56-P66 HydrophobicContact CG1-CB 4.13Å
57I79.6Confident68.1Low0 Ų077.2 Ų77.20%040%0.4CS..Hα-helixtrans-69.3-36.5176.7-62.3-62.3000111F10 M37 L38 Y41 K53 P54 D55 E61F10-I57 HydrophobicContact CE1-CG1 4.36Å; F10-I57 HydrophobicContact CE2-CD1 3.96Å; F10-I57 HydrophobicContact CE2-CG1 4.02Å; F10-I57 HydrophobicContact CZ-CD1 3.68Å; F10-I57 HydrophobicContact CZ-CG1 3.76Å; M37-I57 HydrophobicContact CB-CD1 3.91Å; M37-I57 VanDerWaalsContact O-CD1 3.28Å; M37-I57 WeakPolarHBondContact O-CD1 3.43Å; L38-I57 HydrophobicContact CD2-CD1 4.47Å; L38-I57 HydrophobicContact CD2-CG2 4.07Å; Y41-I57 HydrophobicContact CD1-CG2 3.89Å; Y41-I57 HydrophobicContact CD2-CG1 4.43Å; Y41-I57 HydrophobicContact CE1-CG2 4.34Å; Y41-I57 HydrophobicContact CG-CG1 4.2Å; Y41-I57 HydrophobicContact CG-CG2 4.09Å; K53-I57 HydrophobicContact CG-CB 4.46Å; K53-I57 HydrophobicContact CG-CG2 4.19Å; P54-I57 HydrophobicContact CB-CG1 4.28Å; P54-I57 HydrophobicContact CG-CG1 4.17Å; P54-I57 WeakPolarHBondContact O-CA 3.49Å; P54-I57 WeakPolarHBondContact O-CB 3.22Å; P54-I57 PolarHBondContact O-N 3.1Å; D55-I57 VanDerWaalsContact C-N 3.33Å; D55-I57 PolarHBondContact O-N 3.36Å; I57-E61 PolarHBondContact O-N 2.77Å; I57-E61 VanDerWaalsContact O-N 3.09Å
58F78.4Confident67.2Low104 Ų10476.1 Ų76.146%0.45640%0.398SS..Hα-helixtrans-63.2-50.6175.4-174.4-93.3000111.9P54 D55 L60 E61 Q62P54-F58 PolarHBondContact O-N 3.16Å; D55-F58 PolarHBondContact O-N 3.05Å; F58-L60 PolarHBondContact O-N 2.97Å; F58-E61 PolarHBondContact O-N 3.17Å; F58-Q62 HydrophobicContact CE1-CG 4.2Å; F58-Q62 HydrophobicContact CZ-CG 4.46Å; F58-Q62 PolarHBondContact O-N 2.95Å
59K73.9Confident66.6Low59 Ų5975.9 Ų75.926%0.25740%0.396SS..Hα-helixtrans-56.5-49.7174.7-71.7179.7-176.8179.60111.9D55 E61 Q62 G63 E64 P66 W67D55-K59 WeakPolarHBondContact O-CG 3.41Å; D55-K59 PolarHBondContact O-N 3.04Å; K59-E61 VanDerWaalsContact C-N 3.29Å; K59-E61 PolarHBondContact O-N 3.48Å; K59-Q62 PolarHBondContact O-N 3.08Å; K59-Q62 VanDerWaalsContact O-N 3.12Å; K59-G63 PolarHBondContact O-N 3Å; K59-E64 HydrophobicContact CB-CB 4.07Å; K59-E64 HydrophobicContact CG-CB 4.42Å; K59-E64 PolarHBondContact O-N 3.19Å; K59-P66 PolarHBondContact NZ-O 3.32Å; K59-W67 PolarHBondContact NZ-O 2.91Å
60L76.8Confident65.1Low6 Ų680.3 Ų80.33%0.03143%0.425CS..Hα-helixtrans-60.3-36.1-178.8-75.1172.6000112.6Y33 K34 M37 V56 F58 G63 P66Y33-L60 HydrophobicContact CD1-CD1 4.43Å; Y33-L60 HydrophobicContact CD1-CD2 4.43Å; Y33-L60 HydrophobicContact CE1-CD1 4.02Å; Y33-L60 HydrophobicContact CE1-CD2 4.43Å; K34-L60 HydrophobicContact CB-CD2 4.06Å; K34-L60 HydrophobicContact CD-CD2 4.37Å; K34-L60 WeakPolarHBondContact CE-O 3.32Å; K34-L60 HydrophobicContact CG-CB 4.46Å; K34-L60 HydrophobicContact CG-CD2 4.2Å; K34-L60 PolarHBondContact NZ-O 3.34Å; M37-L60 HydrophobicContact CB-CD1 3.93Å; V56-L60 HydrophobicContact CG1-CD1 3.93Å; V56-L60 WeakPolarHBondContact O-CB 3.29Å; V56-L60 WeakPolarHBondContact O-CG 3.46Å; V56-L60 PolarHBondContact O-N 3.27Å; F58-L60 PolarHBondContact O-N 2.97Å; L60-G63 PolarHBondContact O-N 3.32Å; L60-P66 HydrophobicContact CD2-CB 4.31Å; L60-P66 HydrophobicContact CD2-CG 4.31Å; L60-P66 HydrophobicContact CG-CB 4.36Å
61E75.2Confident64Low95 Ų9575.1 Ų75.144%0.44442%0.421SS..Hα-helixtrans-67.9-41.1174-81.2-177.8-151.700113L38 K53 I57 F58 K59 G63L38-E61 HydrophobicContact CD2-CG 3.84Å; K53-E61 WeakPolarHBondContact CE-OE1 3.49Å; K53-E61 IonicContact NZ-OE1 2.78Å; K53-E61 PolarHBondContact NZ-OE1 3.46Å; K53-E61 IonicContact NZ-OE2 2.73Å; K53-E61 PolarHBondContact NZ-OE2 3.45Å; I57-E61 PolarHBondContact O-N 2.77Å; I57-E61 VanDerWaalsContact O-N 3.09Å; F58-E61 PolarHBondContact O-N 3.17Å; K59-E61 VanDerWaalsContact C-N 3.29Å; K59-E61 PolarHBondContact O-N 3.48Å; E61-G63 PolarHBondContact O-N 3.4Å
62Q65.6Low62.6Low122 Ų12283 Ų8357%0.5746%0.455SS*.Hα-helixtrans-70.1-17.3175.3-57.4-59.2-11.900113F58 K59 E64F58-Q62 HydrophobicContact CE1-CG 4.2Å; F58-Q62 HydrophobicContact CZ-CG 4.46Å; F58-Q62 PolarHBondContact O-N 2.95Å; K59-Q62 PolarHBondContact O-N 3.08Å; K59-Q62 VanDerWaalsContact O-N 3.12Å; Q62-E64 HydrophobicContact CB-CG 4.25Å
63G61.5Low60.8Low54 Ų5482.6 Ų82.656%0.55746%0.455SS*.THydrogen-bonded Turntrans89.713.4-176.200000114.1K59 L60 E61K59-G63 PolarHBondContact O-N 3Å; L60-G63 PolarHBondContact O-N 3.32Å; E61-G63 PolarHBondContact O-N 3.4Å
64E65.6Low58.8Low113 Ų11384.8 Ų84.853%0.52848%0.477SS..  trans-79.4147.7174.5-63.2176.4-176.700110.9K59 Q62K59-E64 HydrophobicContact CB-CB 4.07Å; K59-E64 HydrophobicContact CG-CB 4.42Å; K59-E64 PolarHBondContact O-N 3.19Å; Q62-E64 HydrophobicContact CB-CG 4.25Å
65E67.3Low56.7Low81 Ų8189.3 Ų89.338%0.37951%0.51SS..  trans-74.8137.6177.4-62.9-160.9106.200111W22 K30 W67W22-E65 VanDerWaalsContact NE1-CD 3.34Å; W22-E65 PolarHBondContact NE1-OE1 3.16Å; K30-E65 IonicContact NZ-OE1 3.2Å; K30-E65 PolarHBondContact NZ-OE1 3.17Å; E65-W67 HydrophobicContact CB-CE3 3.8Å; E65-W67 HydrophobicContact CB-CH2 3.89Å; E65-W67 HydrophobicContact CB-CZ3 3.31Å; E65-W67 HydrophobicContact CG-CZ3 4.09Å; E65-W67 PolarHBondContact O-N 2.89Å; E65-W67 VanDerWaalsContact OE2-CZ3 3.28Å; E65-W67 WeakPolarHBondContact OE2-CZ3 3.41Å
66P59.7Low54.5Low7 Ų788.1 Ų88.15%0.04551%0.511CS..  trans-86-10.7-15331.5-37.2000116.9W22 Y33 V56 K59 L60W22-P66 HydrophobicContact CD2-CG 4.26Å; W22-P66 HydrophobicContact CE3-CG 4.16Å; W22-P66 HydrophobicContact CH2-CG 3.92Å; W22-P66 HydrophobicContact CZ2-CG 3.99Å; W22-P66 HydrophobicContact CZ3-CG 4Å; Y33-P66 HydrophobicContact CE1-CG 4.05Å; V56-P66 HydrophobicContact CG1-CB 4.13Å; K59-P66 PolarHBondContact NZ-O 3.32Å; L60-P66 HydrophobicContact CD2-CB 4.31Å; L60-P66 HydrophobicContact CD2-CG 4.31Å; L60-P66 HydrophobicContact CG-CB 4.36Å
67W66.9Low52.1Low68 Ų6894.3 Ų94.326%0.25854%0.544SS..PPolyproline II helixtrans-59.4158.8-162.865.276.3000115.5Q19 W22 K59 E65Q19-W67 HydrophobicContact CB-CB 4.43Å; Q19-W67 HydrophobicContact CB-CD2 4.09Å; Q19-W67 HydrophobicContact CB-CG 3.94Å; Q19-W67 HydrophobicContact CG-CD2 3.8Å; Q19-W67 HydrophobicContact CG-CE3 4.14Å; Q19-W67 HydrophobicContact CG-CG 4.18Å; Q19-W67 HydrophobicContact CG-CZ2 4.17Å; Q19-W67 HydrophobicContact CG-CZ3 4.45Å; Q19-W67 VanDerWaalsContact NE2-CZ2 3.27Å; W22-W67 HydrophobicContact CB-CE3 4.49Å; W22-W67 AromaticContact CD1-CE3 3.61Å; W22-W67 AromaticContact CD1-CZ3 3.69Å; W22-W67 HydrophobicContact CG-CE3 4.17Å; K59-W67 PolarHBondContact NZ-O 2.91Å; E65-W67 HydrophobicContact CB-CE3 3.8Å; E65-W67 HydrophobicContact CB-CH2 3.89Å; E65-W67 HydrophobicContact CB-CZ3 3.31Å; E65-W67 HydrophobicContact CG-CZ3 4.09Å; E65-W67 PolarHBondContact O-N 2.89Å; E65-W67 VanDerWaalsContact OE2-CZ3 3.28Å; E65-W67 WeakPolarHBondContact OE2-CZ3 3.41Å
68V47.8Very low49.5Very low106 Ų10699.8 Ų99.864%0.64258%0.582SS**PPolyproline II helixtrans-88.6148.3173.3-175.60000109.7
69G41.3Very low47.6Very low61 Ų61100.1 Ų100.163%0.62960%0.595SS**PPolyproline II helixtrans-99.1140.2172.800000111.5G71G69-G71 PolarHBondContact O-N 3.14Å
70D33.9Very low45.3Very low173 Ų173104.9 Ų104.993%0.92562%0.618SS**PPolyproline II helixtrans-65.8123.3179-65-48.4000111.1
71G30.7Very low42.9Very low76 Ų76109.4 Ų109.478%0.78465%0.645SS**PPolyproline II helixtrans-95.7123.9176.400000112G69G69-G71 PolarHBondContact O-N 3.14Å
72E32.7Very low40.4Very low196 Ų196114.7 Ų114.792%0.91666%0.662SS**PPolyproline II helixtrans-71.9139.4-179.6-57.9-179.6143.100112.9
73I27.3Very low38.4Very low161 Ų161114.8 Ų114.883%0.82667%0.666SS**  trans-136.2143.2162.3-67.3-173.7000108.5
74P28.2Very low36.6Very low125 Ų125117.4 Ų117.481%0.81267%0.671SS**  trans-84.5176.9-157.5-15.333.6000117.9
75S31.6Very low34.7Very low118 Ų118119.3 Ų119.383%0.82569%0.685SS**  trans-76.6142.5-172.854.10000117.4
76S26.5Very low32.6Very low103 Ų103119 Ų11972%0.7270%0.703SS**  trans173.1136.8151.1169.70000108.2
77D24.1Very low30.9Very low152 Ų152126.3 Ų126.381%0.81374%0.742SS**  cis-154169-15.2-95.9-50.9000109.8
78S23.9Very low28.8Very low116 Ų116130.4 Ų130.481%0.81177%0.766SS**  trans-93.3177.7171.2-115.70000111.5
79P38.6Very low27.5Very low111 Ų111132.8 Ų132.872%0.72177%0.771SS**  cis-144-157.931.950.4-30.4000112.9
80E26.5Very low26.5Very low158 Ų158139.4 Ų139.474%0.73878%0.777SS**  cis-162.8-179.9-14.4-134.5-170.6133.400111
81V25.9Very low26Very low101 Ų101138.1 Ų138.161%0.61277%0.766SS**  trans60.8131.1141.6165.80000120.7
82W22.6Very low25.7Very low207 Ų207140.5 Ų140.578%0.78476%0.757SS**  cis-169.8153.2-2.9-116.316.8000113.2
83N24.4Very low25.3Very low123 Ų123137.3 Ų137.366%0.65875%0.746SS**  trans48153.9132.5-65.3-16.6000122.9
84V23.7Very low25Very low110 Ų110136.3 Ų136.367%0.66774%0.742SS**  cis-164161.51.7112.30000113
85N24.5Very low24.9Very low153 Ų153138.8 Ų138.882%0.81874%0.743SS**  trans10.3160157.3-44-20.8000122.9
86G23.5Very low24.6Very low73 Ų73139.5 Ų139.575%0.75374%0.737SS**  cis170.3176.10.500000115
87N23.4Very low24.5Very low161 Ų161143 Ų14386%0.86174%0.74SS**  trans-34.4167177.1-67-6.2000120.7
88M23.2Very low24.6Very low155 Ų155143 Ų14376%0.76474%0.739SS**  cis-178.5167.3-19.6-172.1172.778.800110
89M21.5Very low24.7Very low155 Ų155146.4 Ų146.476%0.76474%0.739SS**  trans75.2152.3171.6-64.316553.800118.3
90W20.4Very low24Very low200 Ų200148.9 Ų148.976%0.75875%0.745SS**  cis-168.4165.2-33.9-128.3102.2000109.7
91H23.5Very low23.8Very low147 Ų147148.8 Ų148.868%0.68175%0.747SS**  trans70.4151.1165.7-74.7-64.1000118.5
92Q22.8Very low23.8Very low126 Ų126153.2 Ų153.259%0.58976%0.759SS**  cis-161.8136.8-10.7178.370.621.200110.3
93D24.5Very low23.9Very low128 Ų128155.2 Ų155.268%0.68477%0.766SS**  trans50.1155.1164.2-64.5-27.2000120.4
94N22.7Very low23.8Very low141 Ų141152.4 Ų152.475%0.75477%0.766SS**  cis-147.9174.16.1-148.4-42.5000111.3
95Q24.4Very low23.9Very low176 Ų176154.7 Ų154.782%0.82277%0.769SS**  trans78.3123.2171.3-63.2-167.4-9.900120
96D25.6Very low23.8Very low133 Ų133155.5 Ų155.571%0.71177%0.768SS**  trans81.7122.9147.7-112.235.9000122.7
97K26Very low24.1Very low177 Ų177157.6 Ų157.677%0.7777%0.77SS**  trans81.8115.7159.3-61.9164.1-172.1158.50120.2
98L25.1Very low24.2Very low153 Ų153158 Ų15880%0.80177%0.772SS**  trans78.8123143.5-80162.2000121.4
99K25.1Very low24.2Very low187 Ų187154.9 Ų154.981%0.81377%0.771SS**  trans71.8123.7153.5-59.6170.9-178.2172.60119.1
100I24.1Very low24.5Very low163 Ų163157.1 Ų157.184%0.83678%0.777SS**  trans-176.4139.6150-106.5157.5000106.7
101I23.3Very low24.7Very low155 Ų155151.1 Ų151.180%0.79578%0.777SS**  cis-151.9170.8-4.6-145.5166.4000111.8
102K26.5Very low24.9Very low195 Ų195153.1 Ų153.185%0.84878%0.784SS**  trans-95.2150.4168-65.3176.3174.9-179.70111.8
103R24Very low24.9Very low248 Ų248154.9 Ų154.994%0.93680%0.797SS**  trans-172.3144.9135-159.2169-70.7-1391109.8
104G22.5Very low24.7Very low64 Ų64158 Ų15866%0.6681%0.805SS**  cis-131.6-165.7-24.400000107.4
105H25.5Very low24.8Very low159 Ų159158.6 Ų158.674%0.73681%0.808SS**  cis-134.8132.5-1.2-83-94.8000106.1
106E23.2Very low24.8Very low169 Ų169157.5 Ų157.579%0.7981%0.807SS**  6399.287.8-71.5167.8178.200114.1
107C28.1Very low24.7Very low117 Ų117157.2 Ų157.279%0.79181%0.806SS**  trans-143.3140.3157-71.10000105.3
108D25.7Very low24.5Very low169 Ų169156.1 Ų156.190%0.90481%0.805SS**  trans155.6129.3147.3-83.1-15000112.4
109A23.6Very low24.5Very low90 Ų90155.3 Ų155.374%0.74480%0.802SS**  trans-175131.1150.600000107.8
110F28Very low24.4Very low202 Ų202156 Ų15689%0.88681%0.805SS**  cis-118.6144.9-0.5-85.3-101.5000111.4
111G24.2Very low24.4Very low75 Ų75154.6 Ų154.677%0.77380%0.804SS**  trans-107.8139.6157.100000110.6
112K27.4Very low24.4Very low189 Ų189152.9 Ų152.982%0.82280%0.803SS**  trans-126123.6158-78.1-171.7177.1-1790107.9
113N22.9Very low24.2Very low162 Ų162151.9 Ų151.987%0.86681%0.806SS**PPolyproline II helixtrans-79.6127.7173-76.2-28.4000109.6
114F21.4Very low24.2Very low193 Ų193151.3 Ų151.385%0.84680%0.804SS**PPolyproline II helixtrans-95.6116.6154.6-91-85.8000108.6
115N24Very low24.2Very low155 Ų155157.5 Ų157.583%0.82981%0.812SS**PPolyproline II helixtrans-81.1118164.1-87.6-49.1000108.5
116L24.3Very low24.2Very low153 Ų153155.4 Ų155.480%0.80182%0.816SS**  trans-126.8115.5160-83.1174.8000109.3
117N23.3Very low24.2Very low127 Ų127154.1 Ų154.168%0.67981%0.814SS**  trans-73134.8174.5-178.515.9000109.7
118M23.4Very low24.1Very low153 Ų153156.5 Ų156.575%0.75482%0.819SS**  trans-130.8106.3171.9-82.5-68.4167.200109.9F120M118-F120 PolarHBondContact O-N 3Å
119N23.6Very low24Very low137 Ų137158.3 Ų158.373%0.73382%0.822SS**PPolyproline II helixtrans-70.1123.5178.3-64.9-51.7000110.4V121N119-V121 PolarHBondContact O-N 3.17Å
120F23.6Very low24Very low200 Ų200157.7 Ų157.788%0.87783%0.825SS**PPolyproline II helixtrans-79116.8171.8-84.2-96.7000111M118 P122M118-F120 PolarHBondContact O-N 3Å; F120-P122 WeakPolarHBondContact O-CD 3.48Å
121V23.8Very low23.7Very low135 Ų135155.5 Ų155.582%0.81882%0.822SS**PPolyproline II helixtrans-88.2117.4163.9179.70000108.5N119N119-V121 PolarHBondContact O-N 3.17Å
122P23.7Very low23.7Very low119 Ų119159.7 Ų159.777%0.77383%0.826SS**PPolyproline II helixtrans-81.5126179.9-7.825.3000111.1F120F120-P122 WeakPolarHBondContact O-CD 3.48Å
123L22.6Very low23.5Very low174 Ų174158.3 Ų158.391%0.91183%0.828SS**PPolyproline II helixtrans-97.1140.4168.6-159.965000111.4
124R23.7Very low23.5Very low236 Ų236153.7 Ų153.789%0.89182%0.819SS**PPolyproline II helixtrans-57149.2-169.2-84.9176.9166.4167.6-5.4115
125K23.2Very low23.7Very low193 Ų193152.4 Ų152.484%0.83982%0.82SS**PPolyproline II helixtrans-71.1150.5151-60.5177.6-178.9177.80110.3
126S24.9Very low23.6Very low115 Ų115152.3 Ų152.380%0.80482%0.818SS**  trans-137.8118.2154.655.90000108.5
127N23.9Very low23.5Very low142 Ų142152.8 Ų152.876%0.75982%0.82SS**  trans-86.5153.3162.1-633.6000108.3
128N24.8Very low23.5Very low168 Ų168154.1 Ų154.190%0.89882%0.82SS**  trans-164.1147.8143.3-97.1-11.7000108.6
129E24.4Very low23.6Very low206 Ų206155.5 Ų155.596%0.96382%0.824SS**  trans-112159.3174.5-64.9174128.500109.1
130G22.6Very low23.6Very low78 Ų78154.7 Ų154.780%0.80482%0.816SS**  trans168.4130.6175.100000113.4
131D22.5Very low23.6Very low155 Ų155153.4 Ų153.483%0.82982%0.817SS**  trans-76.6153.2-179.7-65.8-63.6000113.7
132L23.6Very low23.6Very low164 Ų164152.2 Ų152.286%0.85981%0.806SS**  -177.3168.999.7-116113.1000114.3
133D23.1Very low23.6Very low160 Ų160154.1 Ų154.186%0.85681%0.809SS**  trans-72.4165.6-175.9-67.5-75.4000116.6
134G22Very low23.7Very low65 Ų65153.3 Ų153.367%0.6781%0.805SS**  trans159118.7145.200000118
135L26.1Very low23.8Very low166 Ų166149.1 Ų149.187%0.86980%0.798SS**  trans58.7121.3151.3-53.9173.2000117.4
136I22.4Very low23.9Very low153 Ų153145.9 Ų145.979%0.78580%0.797SS**  cis57.499.142.1-47.4-179.5000114.1
137L23Very low23.9Very low163 Ų163149.6 Ų149.685%0.85380%0.799SS**  trans-144138.5135.3-156.769000111.2
138K22.8Very low24Very low155 Ų155146.6 Ų146.667%0.67480%0.801SS**  trans-73.6157.7169.7-77.7176.3168.4-179.90110.2
139H24.9Very low23.9Very low181 Ų181145.5 Ų145.584%0.83880%0.795SS**  -138.3117.2121.7-109.8-80.2000110.2
140H23.2Very low24Very low121 Ų121147 Ų14756%0.5679%0.794SS**  trans-87.5152159.6-87.9-113.2000108.4D142H140-D142 IonicContact CE1-OD2 3.68Å; H140-D142 IonicContact CG-OD2 3.25Å; H140-D142 IonicContact ND1-OD2 3.03Å; H140-D142 PolarHBondContact ND1-OD2 3.45Å
141L24Very low24Very low173 Ų173146.5 Ų146.591%0.90679%0.788SS**  trans-152.8103.5144.9-112.7161.7000106.9
142D23.3Very low24Very low110 Ų110149.2 Ų149.259%0.58879%0.792SS**  trans-93.8172.5-179.7-73.2-78.5000111.3H140H140-D142 IonicContact CE1-OD2 3.68Å; H140-D142 IonicContact CG-OD2 3.25Å; H140-D142 IonicContact ND1-OD2 3.03Å; H140-D142 PolarHBondContact ND1-OD2 3.45Å
143L23.9Very low24Very low158 Ų158146.3 Ų146.383%0.82779%0.792SS**  trans76.6147.9170.8-44.2178.6000114
144L25Very low23.9Very low158 Ų158147.6 Ų147.683%0.82779%0.793SS**  cis-125.9155.115.9-76.1160.1000113.7
145I26Very low24.1Very low147 Ų147149.5 Ų149.575%0.75480%0.796SS**  trans-109.8132.5167.5-65.2166.2000108.5K147I145-K147 HydrophobicContact CG2-CG 4.43Å
146P25.1Very low23.9Very low125 Ų125149 Ų14981%0.81280%0.795SS**  trans-93.9128.1150.4-8.427.5000110.1
147K25.9Very low24Very low194 Ų194148.9 Ų148.984%0.84380%0.796SS**  trans-86146.4164.4-76.7-175.1174.2-174.70109.7I145I145-K147 HydrophobicContact CG2-CG 4.43Å
148G24.6Very low24.1Very low78 Ų78150.2 Ų150.280%0.80480%0.795SS**  trans-147.4111.9163.400000109.5
149D23.6Very low24.4Very low145 Ų145149.9 Ų149.978%0.77580%0.8SS**  trans-84.4145.6170.2-67.9-69.9000109.8
150Y26Very low24.5Very low239 Ų239148 Ų14894%0.93780%0.801SS**  trans-179.6135.8132.9-102.5-65.3000113.6
151G22.6Very low24.6Very low66 Ų66151.7 Ų151.768%0.6882%0.816SS**  69.895.5129.200000122
152K23.5Very low25Very low212 Ų212150.6 Ų150.692%0.92281%0.811SS**  trans22.7138.4133.9-63.6180174.2-1770121.1
153A22.4Very low25.3Very low104 Ų104152.7 Ų152.786%0.8682%0.822SS**  160.7171.8119.100000111.6
154E22.5Very low25.4Very low186 Ų186155 Ų15587%0.86983%0.826SS**  trans-101.4173.2-161.6-63.9165.5137.600114.8
155S24.2Very low25.5Very low105 Ų105157 Ų15773%0.73483%0.828SS**  trans111.2138.4143.873.40000120.5
156D23.2Very low25.4Very low157 Ų157157.6 Ų157.684%0.8483%0.832SS**  trans73.8146.9152.1-56.5-15.5000123.5
157D24.9Very low25.4Very low150 Ų150161 Ų16180%0.80284%0.837SS**  trans-66.6152.3180-81.3-58.8000112.7
158F24.3Very low25.3Very low191 Ų191157.8 Ų157.884%0.83884%0.839SS**  -172.5170.1118.2-102.2-63.9000112.5V160F158-V160 PolarHBondContact O-N 3.37Å
159N30.2Very low25.3Very low147 Ų147164.1 Ų164.179%0.78684%0.844SS**  trans-66111.5-172-71.6-69.4000113.9F161N159-F161 PolarHBondContact O-N 3.42Å
160V26.3Very low25.7Very low141 Ų141162.4 Ų162.486%0.85584%0.841SS**THydrogen-bonded Turntrans-95.770.8170.3-169.90000111F158F158-V160 PolarHBondContact O-N 3.37Å
161F26Very low25.5Very low200 Ų200159.9 Ų159.988%0.87784%0.838SS**THydrogen-bonded Turntrans-150.216159.1-133.7-86.6000115.9N159N159-F161 PolarHBondContact O-N 3.42Å
162D31.7Very low25.6Very low150 Ų150163.7 Ų163.780%0.80284%0.843SS**  trans-123.985.6171.6-83.9-56.2000110.8
163N29.3Very low25.7Very low153 Ų153159.2 Ų159.282%0.81883%0.833SS**  trans18087.6150.1-98.9-38.1000111
164F25.8Very low26.2Very low207 Ų207161.8 Ų161.891%0.90883%0.833SS**SBendtrans-148.824.7161.2-122.6-72.2000114
165F27Very low26.6Very low199 Ų199159.3 Ų159.387%0.87383%0.83SS**  trans-148.8102.9168.4-92-77.2000109.9
166L24.7Very low26.8Very low160 Ų160163.5 Ų163.584%0.83883%0.83SS**  trans172.3102.4140.5-97.8170.9000109.2
167H24.5Very low26.9Very low198 Ų198162.8 Ų162.892%0.91783%0.825SS**  trans-169.293.7145.7-96.6-60.7000109.3
168S23.9Very low27.2Very low126 Ų126165.3 Ų165.388%0.88183%0.829SS**  trans-167.9110.2152.2-89.70000106.3
169K24Very low27.4Very low210 Ų210164.8 Ų164.891%0.91382%0.823SS**  trans-95.7159.3164.6-99.7-168.8175.2-175.20109.1
170P32.4Very low27.2Very low110 Ų110168.8 Ų168.871%0.71483%0.829SS**  trans-94.6148.7-161.336.2-34.6000113.4
171E22.7Very low27.2Very low186 Ų186168.5 Ų168.587%0.86982%0.822SS**  trans-146.2165.1157.1-106133.6-141.800108.6
172D24.1Very low27.5Very low146 Ų146163.9 Ų163.978%0.78181%0.814SS**  trans61.472174.9-61.3-4.8000119.1
173T25.3Very low27.3Very low118 Ų118163.6 Ų163.672%0.72481%0.812SS**  29.2126.6123.658.20000121.6
174D33.5Very low27.2Very low158 Ų158165 Ų16585%0.84581%0.811SS**  trans37.293.8144.6-76-39.3000119.9
175T31.6Very low27.3Very low133 Ų133166.3 Ų166.382%0.81681%0.812SS**  trans-150.947.4153.8-16.90000114
176W26.7Very low27.5Very low194 Ų194166.4 Ų166.474%0.73581%0.812SS**  trans-118.818.4-177.9-118.980.3000117.3H254W176-H254 AromaticContact CH2-CE1 3.11Å; W176-H254 WeakPolarHBondContact CH2-CE1 3.16Å; W176-H254 AromaticContact CH2-ND1 3.88Å; W176-H254 AromaticContact CH2-NE2 3.33Å; W176-H254 VanDerWaalsContact CH2-NE2 3.33Å; W176-H254 WeakPolarHBondContact CH2-NE2 3.38Å; W176-H254 AromaticContact CZ2-CE1 3.59Å; W176-H254 AromaticContact CZ2-NE2 3.9Å; W176-H254 AromaticContact CZ3-CE1 3.74Å
177L27.2Very low27.7Very low142 Ų142167.5 Ų167.574%0.74381%0.813SS**  trans-104.7100.9151.6-90.480.3000109.2Y179L177-Y179 PolarHBondContact O-N 3.22Å
178K29.5Very low27.7Very low202 Ų202163.3 Ų163.388%0.87881%0.806SS**  trans-81.994.5153.1-79.1-162.9172.9-172.70108.8
179Y28.8Very low28Very low181 Ų181167 Ų16771%0.7180%0.801SS**  trans-53.4139.1152.2-116.9-116.8000108.4L177 D181L177-Y179 PolarHBondContact O-N 3.22Å; Y179-D181 PolarHBondContact O-N 2.89Å; Y179-D181 VanDerWaalsContact O-N 3.16Å
180Y27.4Very low28.3Very low230 Ų230166.5 Ų166.590%0.90280%0.799SS**  trans-86.762.5166.8-113.4-78.5000108.7C182Y180-C182 PolarHBondContact O-N 2.98Å
181D25.6Very low28.4Very low135 Ų135169.4 Ų169.472%0.72280%0.801SS**  trans-68.4123.1164.3-89.1-50.6000108.4Y179Y179-D181 PolarHBondContact O-N 2.89Å; Y179-D181 VanDerWaalsContact O-N 3.16Å
182C31.8Very low29.2Very low104 Ų104163.5 Ų163.570%0.70378%0.78SS**  trans-101.5100.1-169.6-176.80000109.3Y180Y180-C182 PolarHBondContact O-N 2.98Å
183D26.8Very low30.1Very low144 Ų144163.7 Ų163.777%0.7778%0.776SS**  trans-148.5153.5165.7-144.1-21.1000113.7
184K29.1Very low31.4Very low181 Ų181161 Ų16179%0.78776%0.757SS**SBendtrans5661.5172.9-62.1-174.7-179174.30117.7
185Y26.1Very low32.3Very low235 Ų235157.3 Ų157.392%0.92274%0.736SS**  -138.4117.8115.5-116.7-86.2000109.7E187Y185-E187 PolarHBondContact O-N 2.9Å
186K31.7Very low33.5Very low202 Ų202155.7 Ų155.788%0.87872%0.722SS**  trans-80.6101.8176.2-81.5-177.3175.2177.90109.4
187E28.3Very low34.7Very low183 Ų183153 Ų15386%0.85571%0.712SS**SBend177.9169.9125-98.6175.9174.900111.1Y185Y185-E187 PolarHBondContact O-N 2.9Å
188S25.7Very low35.7Very low110 Ų110151.5 Ų151.577%0.76970%0.701SS**  trans62.350.7-178.9-153.70000116.2K190S188-K190 PolarHBondContact O-N 3.32Å
189Y29.1Very low36.7Very low202 Ų202151 Ų15179%0.79269%0.693SS**  trans-60.3105.2146.7-81-85.1000108.2K191Y189-K191 PolarHBondContact O-N 2.75Å
190K31.2Very low37.8Very low200 Ų200146.9 Ų146.987%0.8768%0.684SS**  trans-66.181.9159.5-92.2-169.3174.2-178.10108.8S188 S192S188-K190 PolarHBondContact O-N 3.32Å; K190-S192 PolarHBondContact O-N 2.81Å; K190-S192 VanDerWaalsContact O-N 3.11Å
191K35Very low39Very low172 Ų172148.4 Ų148.475%0.74869%0.688SS**  trans-53115.3161.5-69.8173.2178.1171.40106.8Y189 Q193Y189-K191 PolarHBondContact O-N 2.75Å; K191-Q193 VanDerWaalsContact C-N 3.26Å; K191-Q193 PolarHBondContact O-N 3.38Å
192S38.7Very low40.4Very low61 Ų61150 Ų15043%0.42770%0.696SS.*  trans-64.290.5167.251.70000108K190 I194K190-S192 PolarHBondContact O-N 2.81Å; K190-S192 VanDerWaalsContact O-N 3.11Å; S192-I194 PolarHBondContact O-N 3.37Å
193Q43.8Very low41.6Very low150 Ų150146.7 Ų146.770%0.70168%0.679SS**  trans-63.3118.7-168.6-80.7171.4-62.300110.4K191 I195K191-Q193 VanDerWaalsContact C-N 3.26Å; K191-Q193 PolarHBondContact O-N 3.38Å; Q193-I195 PolarHBondContact O-N 2.76Å; Q193-I195 VanDerWaalsContact O-N 3.11Å
194I52.2Low43.1Very low63 Ų63146.5 Ų146.532%0.32367%0.673SS.*  trans-71.8104.3172.2-61.3176000107.4S192 Y207 L222S192-I194 PolarHBondContact O-N 3.37Å; I194-Y207 HydrophobicContact CG2-CD1 3.81Å; I194-L222 HydrophobicContact CG1-CD2 4.29Å; I194-L222 HydrophobicContact CG2-CD2 4.02Å
195I53.1Low44.7Very low79 Ų79143.3 Ų143.341%0.40566%0.66SS.*EExtended strand (participates in β ladder)trans-80.9120.7174.6-59.3177.5000108Q193 Y197 E208Q193-I195 PolarHBondContact O-N 2.76Å; Q193-I195 VanDerWaalsContact O-N 3.11Å; I195-Y197 HydrophobicContact CG2-CD2 4.4Å; I195-E208 PolarHBondContact O-N 3.02Å
196I56.5Low46.5Very low100 Ų100134.7 Ų134.751%0.51363%0.629SS.*EExtended strand (participates in β ladder)trans-96101.8169.2-57.4174.9000105.9Y207I196-Y207 HydrophobicContact CG1-CD1 4.45Å
197Y51.2Low48.2Very low137 Ų137127 Ų12754%0.53760%0.595SS.*EExtended strand (participates in β ladder)trans-89.9-38.4-167.9-164.9-114.6000113.9I195 R215I195-Y197 HydrophobicContact CG2-CD2 4.4Å; Y197-R215 VanDerWaalsContact CD1-NH2 3.33Å
198H49.3Very low50Low110 Ų110119 Ų11951%0.50956%0.557SS.*EExtended strand (participates in β ladder)trans-146.5157.4176.3-88.1-75.2000114
199R50Low51.8Low191 Ų191113.8 Ų113.872%0.72152%0.521SS*.EExtended strand (participates in β ladder)trans-118.5112.2168.7-170.8-175.7-163.9-176.41.3106.7
200N52.1Low53.1Low95 Ų95106.7 Ų106.751%0.50850%0.501SS..  trans-73.3170.3-177.8-71.5-3.2000111L202 G203N200-L202 PolarHBondContact O-N 2.61Å; N200-G203 PolarHBondContact O-N 3.22Å
201R51.7Low54.2Low262 Ų262102.9 Ų102.999%0.98949%0.487SS*.THydrogen-bonded Turntrans-56.5-14.8179.5-81.4-173.7173.4-179.1-1.9115
202L54.8Low55.5Low169 Ų16996.6 Ų96.689%0.88546%0.464SS*.THydrogen-bonded Turntrans-10210.6174.8-68.1167.8000114N200 E204N200-L202 PolarHBondContact O-N 2.61Å; L202-E204 VanDerWaalsContact C-N 3.34Å; L202-E204 PolarHBondContact O-N 2.83Å
203G57.5Low56.6Low34 Ų34103 Ų10335%0.35148%0.479SS..  trans83.7-10.9167.300000117.4N200N200-G203 PolarHBondContact O-N 3.22Å
204E58.5Low57.7Low140 Ų140101.2 Ų101.265%0.65447%0.468SS*.  trans-61.5150.8179.1-62.5-162.312500113.7L202L202-E204 VanDerWaalsContact C-N 3.34Å; L202-E204 PolarHBondContact O-N 2.83Å
205K62Low58.7Low115 Ų115105 Ų10550%0.548%0.479SS..EExtended strand (participates in β ladder)trans-104.6118.3-179.4-66.4-178.9-179177.80111Y207K205-Y207 HydrophobicContact CB-CE2 4.08Å; K205-Y207 WeakPolarHBondContact O-CD2 3.28Å; K205-Y207 WeakPolarHBondContact O-CE2 3.3Å
206L63.7Low59.6Low54 Ų54103.4 Ų103.428%0.28347%0.469SS..EExtended strand (participates in β ladder)trans-90.9136.3169.8-70.4165.5000110.6
207Y68.8Low60Low40 Ų40102.3 Ų102.316%0.15747%0.47CS..EExtended strand (participates in β ladder)trans-114125.2-178.9-54.4-90.7000109.6I194 I196 K205 R215 F216 K219I194-Y207 HydrophobicContact CG2-CD1 3.81Å; I196-Y207 HydrophobicContact CG1-CD1 4.45Å; K205-Y207 HydrophobicContact CB-CE2 4.08Å; K205-Y207 WeakPolarHBondContact O-CD2 3.28Å; K205-Y207 WeakPolarHBondContact O-CE2 3.3Å; Y207-R215 CarbonylContact O-C 3.54Å; Y207-R215 WeakPolarHBondContact O-CA 3.46Å; Y207-F216 PolarHBondContact N-O 3.41Å; Y207-F216 PolarHBondContact O-N 3.39Å; Y207-K219 HydrophobicContact CD1-CB 4.21Å; Y207-K219 HydrophobicContact CD1-CG 4.26Å; Y207-K219 HydrophobicContact CD2-CB 4.32Å; Y207-K219 HydrophobicContact CE1-CB 3.9Å; Y207-K219 HydrophobicContact CE1-CD 4.3Å; Y207-K219 HydrophobicContact CE1-CG 4.11Å; Y207-K219 HydrophobicContact CE2-CB 4.03Å; Y207-K219 HydrophobicContact CG-CB 4.42Å
208E65.1Low60.8Low14 Ų14102.4 Ų102.47%0.06547%0.473CS..EExtended strand (participates in β ladder)trans-106.9139.4-178.2-165.2169.5130.400111.8I195 R213 R215I195-E208 PolarHBondContact O-N 3.02Å; E208-R213 HydrophobicContact CG-CB 4.43Å; E208-R213 WeakPolarHBondContact CG-O 3.32Å; E208-R215 HydrophobicContact CB-CG 4.28Å; E208-R215 HydrophobicContact CG-CG 3.98Å; E208-R215 IonicContact OE2-CZ 2.8Å; E208-R215 IonicContact OE2-NE 3.66Å; E208-R215 PolarHBondContact OE2-NE 3.27Å; E208-R215 IonicContact OE2-NH2 2.71Å; E208-R215 PolarHBondContact OE2-NH2 3.22Å
209C63.4Low61.6Low1 Ų1102 Ų1021%0.00747%0.47CS..  trans-77.8122.8175.4-172.10000111.1E211 R213 K214 L222C209-E211 PolarHBondContact O-N 3.1Å; C209-E211 VanDerWaalsContact O-N 3.17Å; C209-R213 WeakPolarHBondContact O-CA 3.31Å; C209-R213 PolarHBondContact O-N 2.89Å; C209-K214 PolarHBondContact N-O 2.87Å; C209-L222 HydrophobicContact CB-CD1 3.62Å
210S55.7Low62.4Low54 Ų5497.3 Ų97.338%0.37846%0.464SS..THydrogen-bonded Turntrans-62.7-20.9-178.3520000115
211E55.5Low63.2Low120 Ų12095.4 Ų95.456%0.56146%0.458SS*.THydrogen-bonded Turntrans-96.3-35.6-173.6-70.7169.3-15100113.4C209 H229C209-E211 PolarHBondContact O-N 3.1Å; C209-E211 VanDerWaalsContact O-N 3.17Å; E211-H229 IonicContact OE2-CE1 2.96Å; E211-H229 IonicContact OE2-CG 3.18Å; E211-H229 IonicContact OE2-ND1 3.4Å; E211-H229 PolarHBondContact OE2-ND1 3.19Å
212C61.1Low63.9Low39 Ų3982.9 Ų82.926%0.26441%0.411SS..THydrogen-bonded Turntrans-133.112.9-176.174.60000114.2K214 H225C212-K214 PolarHBondContact O-N 3.45Å; C212-H225 PolarHBondContact SG-NE2 2.96Å
213R63.2Low64.2Low196 Ų19679.1 Ų79.174%0.7439%0.391SS*.  trans52.913.5176.5-57.3-166.9-173.8-134.67.5117.5E208 C209E208-R213 HydrophobicContact CG-CB 4.43Å; E208-R213 WeakPolarHBondContact CG-O 3.32Å; C209-R213 WeakPolarHBondContact O-CA 3.31Å; C209-R213 PolarHBondContact O-N 2.89Å
214K66.8Low64.5Low112 Ų11285.3 Ų85.349%0.48741%0.408SS..  trans-70.3135.4176.2-74.4168.5-176.3161.40110C209 C212 F216C209-K214 PolarHBondContact N-O 2.87Å; C212-K214 PolarHBondContact O-N 3.45Å; K214-F216 HydrophobicContact CB-CE2 4.02Å; K214-F216 HydrophobicContact CB-CZ 4.18Å; K214-F216 WeakPolarHBondContact O-CD2 3.19Å; K214-F216 VanDerWaalsContact O-CE2 3.28Å; K214-F216 WeakPolarHBondContact O-CE2 3.41Å
215R72.4Confident64.6Low144 Ų14479.8 Ų79.854%0.54338%0.382SS..EExtended strand (participates in β ladder)trans-102.7143-172.4-69179172.7161.64.8111.9Y197 Y207 E208Y197-R215 VanDerWaalsContact CD1-NH2 3.33Å; Y207-R215 CarbonylContact O-C 3.54Å; Y207-R215 WeakPolarHBondContact O-CA 3.46Å; E208-R215 HydrophobicContact CB-CG 4.28Å; E208-R215 HydrophobicContact CG-CG 3.98Å; E208-R215 IonicContact OE2-CZ 2.8Å; E208-R215 IonicContact OE2-NE 3.66Å; E208-R215 PolarHBondContact OE2-NE 3.27Å; E208-R215 IonicContact OE2-NH2 2.71Å; E208-R215 PolarHBondContact OE2-NH2 3.22Å
216F72.8Confident64.2Low44 Ų4475.2 Ų75.219%0.19336%0.363CS..EExtended strand (participates in β ladder)trans-135.4137.5-177.2-59.4-88.5000110.9Y207 K214 K218 L222 H225Y207-F216 PolarHBondContact N-O 3.41Å; Y207-F216 PolarHBondContact O-N 3.39Å; K214-F216 HydrophobicContact CB-CE2 4.02Å; K214-F216 HydrophobicContact CB-CZ 4.18Å; K214-F216 WeakPolarHBondContact O-CD2 3.19Å; K214-F216 VanDerWaalsContact O-CE2 3.28Å; K214-F216 WeakPolarHBondContact O-CE2 3.41Å; F216-K218 VanDerWaalsContact C-N 3.33Å; F216-L222 HydrophobicContact CB-CB 4.21Å; F216-L222 HydrophobicContact CD2-CB 3.88Å; F216-L222 HydrophobicContact CD2-CD1 3.77Å; F216-L222 HydrophobicContact CD2-CG 4.39Å; F216-L222 HydrophobicContact CE2-CD1 3.91Å; F216-L222 HydrophobicContact CG-CB 4.13Å; F216-H225 HydrophobicContact CE1-CB 3.97Å; F216-H225 HydrophobicContact CE2-CB 4.12Å; F216-H225 AromaticContact CE2-CD2 3.29Å; F216-H225 WeakPolarHBondContact CE2-CD2 3.29Å; F216-H225 AromaticContact CE2-CG 3.85Å; F216-H225 HydrophobicContact CZ-CB 3.55Å; F216-H225 AromaticContact CZ-CD2 3.26Å; F216-H225 WeakPolarHBondContact CZ-CD2 3.48Å; F216-H225 AromaticContact CZ-CG 3.34Å; F216-H225 AromaticContact CZ-NE2 3.93Å
217S64.3Low63.7Low77 Ų7775.2 Ų75.254%0.53837%0.367SS..SBendtrans-78.1-13.5175.752.70000114.2
218K69Low62.9Low140 Ų14081.3 Ų81.361%0.60939%0.39SS*.SBendtrans-133.9127.7-178.1-59.8-174.3-178.1-178.10110.7F216 P220 S221 L222F216-K218 VanDerWaalsContact C-N 3.33Å; K218-P220 VanDerWaalsContact C-CD 3.48Å; K218-S221 VanDerWaalsContact O-CB 3.31Å; K218-S221 WeakPolarHBondContact O-CB 3.2Å; K218-S221 PolarHBondContact O-N 3.35Å; K218-L222 PolarHBondContact O-N 2.94Å
219K64.4Low62.3Low101 Ų10183.9 Ų83.944%0.43940%0.402SS..Hα-helixtrans-53.3-40.9-179-168-177.4178.7-173.30114Y207 S221 L222 I223Y207-K219 HydrophobicContact CD1-CB 4.21Å; Y207-K219 HydrophobicContact CD1-CG 4.26Å; Y207-K219 HydrophobicContact CD2-CB 4.32Å; Y207-K219 HydrophobicContact CE1-CB 3.9Å; Y207-K219 HydrophobicContact CE1-CD 4.3Å; Y207-K219 HydrophobicContact CE1-CG 4.11Å; Y207-K219 HydrophobicContact CE2-CB 4.03Å; Y207-K219 HydrophobicContact CG-CB 4.42Å; K219-S221 VanDerWaalsContact C-N 3.27Å; K219-S221 PolarHBondContact O-N 3.38Å; K219-L222 PolarHBondContact O-N 3.25Å; K219-I223 HydrophobicContact CG-CD1 4.25Å; K219-I223 WeakPolarHBondContact O-CG1 3.24Å; K219-I223 PolarHBondContact O-N 2.8Å; K219-I223 VanDerWaalsContact O-N 3.1Å
220P67.3Low61.6Low92 Ų9290.1 Ų90.160%0.59743%0.433SS*.Hα-helixtrans-63-30.1175.6-23.935.9000113.8K218 I223 K224K218-P220 VanDerWaalsContact C-CD 3.48Å; P220-I223 PolarHBondContact O-N 3.37Å; P220-K224 WeakPolarHBondContact O-CB 3.31Å; P220-K224 PolarHBondContact O-N 3.26Å
221S68.8Low61.1Low55 Ų5595.8 Ų95.839%0.38545%0.447SS..Hα-helixtrans-69.3-38.9176.6-530000111.8K218 K219 K224 H225K218-S221 VanDerWaalsContact O-CB 3.31Å; K218-S221 WeakPolarHBondContact O-CB 3.2Å; K218-S221 PolarHBondContact O-N 3.35Å; K219-S221 VanDerWaalsContact C-N 3.27Å; K219-S221 PolarHBondContact O-N 3.38Å; S221-K224 PolarHBondContact O-N 2.89Å; S221-H225 WeakPolarHBondContact O-CB 3.49Å; S221-H225 PolarHBondContact O-N 2.83Å
222L67.6Low60.5Low0 Ų096.7 Ų96.70%046%0.456CS..Hα-helixtrans-62.2-45.1170.7173.359.5000110.9I194 C209 F216 K218 K219 K224 H225 Q226I194-L222 HydrophobicContact CG1-CD2 4.29Å; I194-L222 HydrophobicContact CG2-CD2 4.02Å; C209-L222 HydrophobicContact CB-CD1 3.62Å; F216-L222 HydrophobicContact CB-CB 4.21Å; F216-L222 HydrophobicContact CD2-CB 3.88Å; F216-L222 HydrophobicContact CD2-CD1 3.77Å; F216-L222 HydrophobicContact CD2-CG 4.39Å; F216-L222 HydrophobicContact CE2-CD1 3.91Å; F216-L222 HydrophobicContact CG-CB 4.13Å; K218-L222 PolarHBondContact O-N 2.94Å; K219-L222 PolarHBondContact O-N 3.25Å; L222-K224 PolarHBondContact O-N 3.19Å; L222-H225 CarbonylContact O-C 3.59Å; L222-H225 WeakPolarHBondContact O-CA 3.37Å; L222-H225 WeakPolarHBondContact O-CB 3.32Å; L222-H225 PolarHBondContact O-N 2.76Å; L222-H225 VanDerWaalsContact O-N 3.07Å; L222-Q226 HydrophobicContact CD1-CG 4Å; L222-Q226 HydrophobicContact CG-CG 4.4Å; L222-Q226 WeakPolarHBondContact O-CG 3.45Å; L222-Q226 PolarHBondContact O-N 3.18Å
223I60.4Low60Low89 Ų89101 Ų10146%0.45648%0.475SS..Hα-helixtrans-62.9-43.1179.1-65.1166.8000111.2K219 P220 H225 Q226 S227K219-I223 HydrophobicContact CG-CD1 4.25Å; K219-I223 WeakPolarHBondContact O-CG1 3.24Å; K219-I223 PolarHBondContact O-N 2.8Å; K219-I223 VanDerWaalsContact O-N 3.1Å; P220-I223 PolarHBondContact O-N 3.37Å; I223-H225 PolarHBondContact O-N 3.43Å; I223-Q226 PolarHBondContact O-N 3.37Å; I223-S227 PolarHBondContact O-N 3.16Å
224K62.7Low59.5Low165 Ų16593.4 Ų93.472%0.71745%0.453SS*.Hα-helixtrans-66.1-22.9174.5-172174.9-178.9178.70113.2P220 S221 L222 S227P220-K224 WeakPolarHBondContact O-CB 3.31Å; P220-K224 PolarHBondContact O-N 3.26Å; S221-K224 PolarHBondContact O-N 2.89Å; L222-K224 PolarHBondContact O-N 3.19Å; K224-S227 PolarHBondContact O-OG 3.24Å; K224-S227 VanDerWaalsContact O-OG 3.05Å
225H61Low59.1Low23 Ų2391.1 Ų91.111%0.10644%0.444CS..Hα-helixtrans-82.5-41.7172.1168.558.9000111.9C212 F216 S221 L222 I223 S227 R228 H229C212-H225 PolarHBondContact SG-NE2 2.96Å; F216-H225 HydrophobicContact CE1-CB 3.97Å; F216-H225 HydrophobicContact CE2-CB 4.12Å; F216-H225 AromaticContact CE2-CD2 3.29Å; F216-H225 WeakPolarHBondContact CE2-CD2 3.29Å; F216-H225 AromaticContact CE2-CG 3.85Å; F216-H225 HydrophobicContact CZ-CB 3.55Å; F216-H225 AromaticContact CZ-CD2 3.26Å; F216-H225 WeakPolarHBondContact CZ-CD2 3.48Å; F216-H225 AromaticContact CZ-CG 3.34Å; F216-H225 AromaticContact CZ-NE2 3.93Å; S221-H225 WeakPolarHBondContact O-CB 3.49Å; S221-H225 PolarHBondContact O-N 2.83Å; L222-H225 CarbonylContact O-C 3.59Å; L222-H225 WeakPolarHBondContact O-CA 3.37Å; L222-H225 WeakPolarHBondContact O-CB 3.32Å; L222-H225 PolarHBondContact O-N 2.76Å; L222-H225 VanDerWaalsContact O-N 3.07Å; I223-H225 PolarHBondContact O-N 3.43Å; H225-S227 PolarHBondContact O-N 3.42Å; H225-R228 WeakPolarHBondContact O-CA 3.4Å; H225-R228 WeakPolarHBondContact O-CB 3.47Å; H225-R228 PolarHBondContact O-N 3.32Å; H225-H229 AromaticContact CE1-NE2 3.6Å; H225-H229 AromaticContact NE2-NE2 3.78Å
226Q53.8Low58.2Low20 Ų2086.6 Ų86.69%0.09344%0.441CS..Hα-helixtrans-60.2-34.2171.5-71.5173.7-51.600111.1L222 I223 R228 H229 I230L222-Q226 HydrophobicContact CD1-CG 4Å; L222-Q226 HydrophobicContact CG-CG 4.4Å; L222-Q226 WeakPolarHBondContact O-CG 3.45Å; L222-Q226 PolarHBondContact O-N 3.18Å; I223-Q226 PolarHBondContact O-N 3.37Å; Q226-R228 PolarHBondContact O-N 3.44Å; Q226-R228 VanDerWaalsContact O-N 3.07Å; Q226-H229 WeakPolarHBondContact O-CB 3.47Å; Q226-H229 PolarHBondContact O-N 2.67Å; Q226-I230 WeakPolarHBondContact O-CG1 3.49Å; Q226-I230 PolarHBondContact O-N 3.47Å
227S53.7Low57.8Low53 Ų5384.6 Ų84.637%0.37143%0.433SS..Hα-helixtrans-72.29169.677.80000115I223 K224 H225I223-S227 PolarHBondContact O-N 3.16Å; K224-S227 PolarHBondContact O-OG 3.24Å; K224-S227 VanDerWaalsContact O-OG 3.05Å; H225-S227 PolarHBondContact O-N 3.42Å
228R52.8Low57.4Low168 Ų16884.7 Ų84.763%0.63445%0.446SS*.Hα-helixtrans-91.5-36.7159.9-63.1177.258.4163.9-2.3111.4H225 Q226 R231H225-R228 WeakPolarHBondContact O-CA 3.4Å; H225-R228 WeakPolarHBondContact O-CB 3.47Å; H225-R228 PolarHBondContact O-N 3.32Å; Q226-R228 PolarHBondContact O-N 3.44Å; Q226-R228 VanDerWaalsContact O-N 3.07Å; R228-R231 WeakPolarHBondContact O-CB 3.45Å; R228-R231 PolarHBondContact O-N 3.09Å
229H51.3Low56.8Low68 Ų6883.5 Ų83.532%0.31545%0.447SS..Hα-helixtrans-67.7-38.9172.2-65.5-112000110.6E211 H225 Q226 R231E211-H229 IonicContact OE2-CE1 2.96Å; E211-H229 IonicContact OE2-CG 3.18Å; E211-H229 IonicContact OE2-ND1 3.4Å; E211-H229 PolarHBondContact OE2-ND1 3.19Å; H225-H229 AromaticContact CE1-NE2 3.6Å; H225-H229 AromaticContact NE2-NE2 3.78Å; Q226-H229 WeakPolarHBondContact O-CB 3.47Å; Q226-H229 PolarHBondContact O-N 2.67Å; H229-R231 PolarHBondContact O-N 3.39Å; H229-R231 VanDerWaalsContact O-N 3.12Å
230I48.1Very low56.6Low132 Ų13281.3 Ų81.368%0.67744%0.443SS*.THydrogen-bonded Turntrans-74.24.1174.5-54.3161.6000112.1Q226 D232Q226-I230 WeakPolarHBondContact O-CG1 3.49Å; Q226-I230 PolarHBondContact O-N 3.47Å; I230-D232 VanDerWaalsContact C-N 3.32Å
231R45.5Very low56.1Low173 Ų17380.1 Ų80.165%0.65345%0.447SS*.THydrogen-bonded Turntrans-82.7-8.4-179.5-154.4176.2-62.8-168.80.7113.7R228 H229 I233R228-R231 WeakPolarHBondContact O-CB 3.45Å; R228-R231 PolarHBondContact O-N 3.09Å; H229-R231 PolarHBondContact O-N 3.39Å; H229-R231 VanDerWaalsContact O-N 3.12Å; R231-I233 PolarHBondContact O-N 3.49Å
232D43.4Very low55.7Low140 Ų14083.2 Ų83.275%0.74945%0.454SS*.  trans-77.365.4172-70.1-36.4000112.1I230 A234I230-D232 VanDerWaalsContact C-N 3.32Å; D232-A234 PolarHBondContact O-N 2.95Å
233I49.8Very low55Low130 Ų13087.9 Ų87.967%0.66748%0.483SS*.  trans-74.457.5154.4-50.8177.6000107.8R231 F235R231-I233 PolarHBondContact O-N 3.49Å; I233-F235 HydrophobicContact CG2-CE2 4.34Å; I233-F235 HydrophobicContact CG2-CZ 4.22Å; I233-F235 WeakPolarHBondContact O-CD2 3.47Å; I233-F235 PolarHBondContact O-N 3.33Å
234A54.3Low55.1Low35 Ų3585.2 Ų85.229%0.28947%0.468SS..  trans-81.1109.9174.500000107.3D232 G236 T243 F244D232-A234 PolarHBondContact O-N 2.95Å; A234-G236 PolarHBondContact O-N 3.08Å; A234-T243 HydrophobicContact CB-CG2 4.19Å; A234-F244 CarbonylContact C-O 3.59Å; A234-F244 WeakPolarHBondContact CA-O 3.44Å
235F57.9Low54.4Low65 Ų6582.2 Ų82.229%0.28547%0.465SS..  trans-64.7103-173.5-66.9-94.4000109.7I233 F244 K247 F250I233-F235 HydrophobicContact CG2-CE2 4.34Å; I233-F235 HydrophobicContact CG2-CZ 4.22Å; I233-F235 WeakPolarHBondContact O-CD2 3.47Å; I233-F235 PolarHBondContact O-N 3.33Å; F235-F244 PolarHBondContact N-O 3.18Å; F235-F244 PolarHBondContact O-N 3.2Å; F235-F244 VanDerWaalsContact O-N 3.16Å; F235-K247 HydrophobicContact CD1-CG 4.36Å; F235-K247 HydrophobicContact CD2-CB 4.38Å; F235-K247 HydrophobicContact CE1-CB 4.02Å; F235-K247 HydrophobicContact CE1-CD 4.16Å; F235-K247 HydrophobicContact CE1-CG 3.85Å; F235-K247 HydrophobicContact CE2-CB 3.83Å; F235-K247 HydrophobicContact CZ-CB 3.64Å; F235-K247 HydrophobicContact CZ-CD 4.26Å; F235-K247 HydrophobicContact CZ-CG 3.97Å; F235-F250 HydrophobicContact CB-CB 3.5Å; F235-F250 HydrophobicContact CB-CD1 4.04Å; F235-F250 HydrophobicContact CB-CD2 3.58Å; F235-F250 HydrophobicContact CB-CE2 4.29Å; F235-F250 HydrophobicContact CB-CG 3.43Å; F235-F250 VanDerWaalsContact CB-CG 3.43Å; F235-F250 HydrophobicContact CD1-CD1 4.32Å; F235-F250 HydrophobicContact CG-CB 4.08Å; F235-F250 HydrophobicContact CG-CD1 4.46Å; F235-F250 HydrophobicContact CG-CG 4.2Å; F235-F250 VanDerWaalsContact O-CD2 3.3Å; F235-F250 WeakPolarHBondContact O-CD2 3.19Å
236G52.9Low54.2Low48 Ų4886 Ų8650%0.49548%0.483SS..  trans-83125.3-175.600000112.7A234 G238A234-G236 PolarHBondContact O-N 3.08Å; G236-G238 PolarHBondContact O-N 2.77Å
237C65.8Low54.3Low3 Ų390.9 Ų90.92%0.0250%0.504CS..BIsolated β-bridgetrans-86.3101.5174.7-174.20000110.9N239 C240 G241 K242 F250 H257C237-N239 PolarHBondContact O-N 3.02Å; C237-C240 PolarHBondContact O-N 3.08Å; C237-G241 PolarHBondContact O-N 3.47Å; C237-K242 PolarHBondContact N-O 3.33Å; C237-F250 HydrophobicContact CB-CE2 4.02Å; C237-H257 VanDerWaalsContact SG-CD2 3.52Å; C237-H257 PolarHBondContact SG-NE2 3.04Å; C237-H257 VanDerWaalsContact SG-NE2 3.35Å
238G54.9Low54.8Low79 Ų7991.7 Ų91.781%0.81451%0.51SS*.THydrogen-bonded Turntrans-51.9-31.5-179.700000114.5G236 C240G236-G238 PolarHBondContact O-N 2.77Å; G238-C240 VanDerWaalsContact C-N 3.29Å; G238-C240 PolarHBondContact O-N 3.32Å
239N55.4Low55.1Low115 Ų11587.3 Ų87.362%0.61550%0.497SS*.THydrogen-bonded Turntrans-71.3-15.9179.7-62.89.8000114.5C237C237-N239 PolarHBondContact O-N 3.02Å
240C61Low55.9Low54 Ų5485.8 Ų85.837%0.36549%0.489SS..THydrogen-bonded Turntrans-155.617.7-178.975.50000115.9C237 G238 K242 H253C237-C240 PolarHBondContact O-N 3.08Å; G238-C240 VanDerWaalsContact C-N 3.29Å; G238-C240 PolarHBondContact O-N 3.32Å; C240-K242 PolarHBondContact O-N 2.66Å; C240-H253 PolarHBondContact SG-NE2 3.41Å
241G56.7Low56.7Low67 Ų6782.5 Ų82.569%0.69147%0.472SS*.THydrogen-bonded Turntrans66.43.3174.900000116.8C237C237-G241 PolarHBondContact O-N 3.47Å
242K60.4Low57.7Low121 Ų12176.2 Ų76.253%0.52645%0.453SS..BIsolated β-bridgetrans-81127-174.8-70.3-175.9-178.7-175.30111.9C237 C240 F244C237-K242 PolarHBondContact N-O 3.33Å; C240-K242 PolarHBondContact O-N 2.66Å; K242-F244 HydrophobicContact CB-CE2 3.55Å; K242-F244 HydrophobicContact CB-CZ 3.85Å; K242-F244 HydrophobicContact CD-CZ 4.4Å; K242-F244 WeakPolarHBondContact O-CE2 3.24Å
243T52.5Low59Low97 Ų9770.9 Ų70.960%0.59542%0.423SS*.  trans-93.4144.3174.644.70000110.8A234A234-T243 HydrophobicContact CB-CG2 4.19Å
244F62.7Low59.7Low33 Ų3365.7 Ų65.715%0.14540%0.396CS..  trans-134.4130.8-179.3-65.2-89.5000111.3A234 F235 K242 Q246 Q249 F250 H253A234-F244 CarbonylContact C-O 3.59Å; A234-F244 WeakPolarHBondContact CA-O 3.44Å; F235-F244 PolarHBondContact N-O 3.18Å; F235-F244 PolarHBondContact O-N 3.2Å; F235-F244 VanDerWaalsContact O-N 3.16Å; K242-F244 HydrophobicContact CB-CE2 3.55Å; K242-F244 HydrophobicContact CB-CZ 3.85Å; K242-F244 HydrophobicContact CD-CZ 4.4Å; K242-F244 WeakPolarHBondContact O-CE2 3.24Å; F244-Q246 PolarHBondContact O-N 3.02Å; F244-Q249 HydrophobicContact CB-CB 4.31Å; F244-Q249 HydrophobicContact CD1-CB 4Å; F244-F250 HydrophobicContact CB-CB 4.08Å; F244-F250 HydrophobicContact CD2-CB 4.42Å; F244-F250 HydrophobicContact CD2-CD2 4.09Å; F244-F250 HydrophobicContact CG-CB 4.4Å; F244-H253 HydrophobicContact CE1-CB 3.93Å; F244-H253 HydrophobicContact CE2-CB 3.91Å; F244-H253 AromaticContact CE2-CD2 3.22Å; F244-H253 WeakPolarHBondContact CE2-CD2 3.26Å; F244-H253 AromaticContact CE2-CG 3.62Å; F244-H253 HydrophobicContact CZ-CB 3.51Å; F244-H253 AromaticContact CZ-CD2 3.36Å; F244-H253 WeakPolarHBondContact CZ-CD2 3.46Å; F244-H253 AromaticContact CZ-CG 3.27Å; F244-H253 AromaticContact CZ-ND1 3.96Å
245P48.2Very low60.8Low103 Ų10366.1 Ų66.167%0.66939%0.391SS*.SBendtrans-74-4.8-177.131-37000114
246Q56.7Low61.1Low101 Ų10167.5 Ų67.547%0.47240%0.404SS..SBendtrans-140.7136.6-178.8-63.5-178.8-7.800111.6F244 S248 Q249 F250F244-Q246 PolarHBondContact O-N 3.02Å; Q246-S248 PolarHBondContact O-N 2.75Å; Q246-Q249 HydrophobicContact CB-CB 4.35Å; Q246-Q249 HydrophobicContact CB-CG 3.96Å; Q246-Q249 VanDerWaalsContact CD-NE2 3.31Å; Q246-Q249 WeakPolarHBondContact O-CB 3.33Å; Q246-Q249 PolarHBondContact O-N 2.85Å; Q246-F250 PolarHBondContact O-N 3.08Å
247K56.7Low61.6Low123 Ų12368.5 Ų68.554%0.53540%0.396SS..Hα-helixtrans-57.3-33177.7-165175.9-179.4178.30112.9F235 I251F235-K247 HydrophobicContact CD1-CG 4.36Å; F235-K247 HydrophobicContact CD2-CB 4.38Å; F235-K247 HydrophobicContact CE1-CB 4.02Å; F235-K247 HydrophobicContact CE1-CD 4.16Å; F235-K247 HydrophobicContact CE1-CG 3.85Å; F235-K247 HydrophobicContact CE2-CB 3.83Å; F235-K247 HydrophobicContact CZ-CB 3.64Å; F235-K247 HydrophobicContact CZ-CD 4.26Å; F235-K247 HydrophobicContact CZ-CG 3.97Å; K247-I251 HydrophobicContact CG-CD1 3.94Å; K247-I251 HydrophobicContact CG-CG1 4.46Å; K247-I251 WeakPolarHBondContact O-CB 3.5Å; K247-I251 VanDerWaalsContact O-CG1 3.24Å; K247-I251 WeakPolarHBondContact O-CG1 3.49Å; K247-I251 PolarHBondContact O-N 2.9Å
248S63.5Low61.5Low71 Ų7171.7 Ų71.750%0.49742%0.415SS..Hα-helixtrans-64.6-43.217550.70000112.9Q246 T252Q246-S248 PolarHBondContact O-N 2.75Å; S248-T252 WeakPolarHBondContact O-CB 3.36Å; S248-T252 WeakPolarHBondContact O-CG2 3.25Å; S248-T252 PolarHBondContact O-N 2.87Å; S248-T252 PolarHBondContact O-OG1 3.41Å
249Q60.5Low62.1Low76 Ų7669.9 Ų69.936%0.35540%0.397SS..Hα-helixtrans-68.4-42.7176.5-61.3176.814.500110.4F244 Q246 T252 H253F244-Q249 HydrophobicContact CB-CB 4.31Å; F244-Q249 HydrophobicContact CD1-CB 4Å; Q246-Q249 HydrophobicContact CB-CB 4.35Å; Q246-Q249 HydrophobicContact CB-CG 3.96Å; Q246-Q249 VanDerWaalsContact CD-NE2 3.31Å; Q246-Q249 WeakPolarHBondContact O-CB 3.33Å; Q246-Q249 PolarHBondContact O-N 2.85Å; Q249-T252 PolarHBondContact O-N 2.89Å; Q249-T252 PolarHBondContact O-OG1 3.32Å; Q249-H253 WeakPolarHBondContact O-CB 3.44Å; Q249-H253 PolarHBondContact O-N 3.43Å
250F66.1Low62.7Low35 Ų3568.4 Ų68.415%0.15439%0.386CS..Hα-helixtrans-59.1-51.1172.8175.9-105.9000112.9F235 C237 F244 Q246 T252 H253 H254F235-F250 HydrophobicContact CB-CB 3.5Å; F235-F250 HydrophobicContact CB-CD1 4.04Å; F235-F250 HydrophobicContact CB-CD2 3.58Å; F235-F250 HydrophobicContact CB-CE2 4.29Å; F235-F250 HydrophobicContact CB-CG 3.43Å; F235-F250 VanDerWaalsContact CB-CG 3.43Å; F235-F250 HydrophobicContact CD1-CD1 4.32Å; F235-F250 HydrophobicContact CG-CB 4.08Å; F235-F250 HydrophobicContact CG-CD1 4.46Å; F235-F250 HydrophobicContact CG-CG 4.2Å; F235-F250 VanDerWaalsContact O-CD2 3.3Å; F235-F250 WeakPolarHBondContact O-CD2 3.19Å; C237-F250 HydrophobicContact CB-CE2 4.02Å; F244-F250 HydrophobicContact CB-CB 4.08Å; F244-F250 HydrophobicContact CD2-CB 4.42Å; F244-F250 HydrophobicContact CD2-CD2 4.09Å; F244-F250 HydrophobicContact CG-CB 4.4Å; Q246-F250 PolarHBondContact O-N 3.08Å; F250-T252 PolarHBondContact O-N 3.25Å; F250-H253 CarbonylContact O-C 3.6Å; F250-H253 PolarHBondContact O-N 3.07Å; F250-H254 WeakPolarHBondContact O-CB 3.46Å; F250-H254 PolarHBondContact O-N 3.11Å
251I66.1Low63.4Low63 Ų6371.5 Ų71.532%0.32339%0.393SS..Hα-helixtrans-60.7-45.9179.2-72.3166.4000110.4K247 H253 H254 R255K247-I251 HydrophobicContact CG-CD1 3.94Å; K247-I251 HydrophobicContact CG-CG1 4.46Å; K247-I251 WeakPolarHBondContact O-CB 3.5Å; K247-I251 VanDerWaalsContact O-CG1 3.24Å; K247-I251 WeakPolarHBondContact O-CG1 3.49Å; K247-I251 PolarHBondContact O-N 2.9Å; I251-H253 VanDerWaalsContact C-N 3.27Å; I251-H253 PolarHBondContact O-N 3.49Å; I251-H254 PolarHBondContact O-N 3.12Å; I251-H254 VanDerWaalsContact O-N 3.16Å; I251-R255 WeakPolarHBondContact O-CG 3.49Å; I251-R255 PolarHBondContact O-N 3.29Å; I251-R255 VanDerWaalsContact O-N 3.11Å
252T66.3Low64.3Low41 Ų4171.5 Ų71.525%0.25238%0.381SS..Hα-helixtrans-68.6-24.2179.1540000113.6S248 Q249 F250 Q274S248-T252 WeakPolarHBondContact O-CB 3.36Å; S248-T252 WeakPolarHBondContact O-CG2 3.25Å; S248-T252 PolarHBondContact O-N 2.87Å; S248-T252 PolarHBondContact O-OG1 3.41Å; Q249-T252 PolarHBondContact O-N 2.89Å; Q249-T252 PolarHBondContact O-OG1 3.32Å; F250-T252 PolarHBondContact O-N 3.25Å; T252-Q274 HydrophobicContact CG2-CG 4.04Å
253H69.9Low65.2Low28 Ų2869.7 Ų69.713%0.1337%0.372CS..Hα-helixtrans-75.6-42.4166.3174.856.8000112.6C240 F244 Q249 F250 I251 R255 T256 H257C240-H253 PolarHBondContact SG-NE2 3.41Å; F244-H253 HydrophobicContact CE1-CB 3.93Å; F244-H253 HydrophobicContact CE2-CB 3.91Å; F244-H253 AromaticContact CE2-CD2 3.22Å; F244-H253 WeakPolarHBondContact CE2-CD2 3.26Å; F244-H253 AromaticContact CE2-CG 3.62Å; F244-H253 HydrophobicContact CZ-CB 3.51Å; F244-H253 AromaticContact CZ-CD2 3.36Å; F244-H253 WeakPolarHBondContact CZ-CD2 3.46Å; F244-H253 AromaticContact CZ-CG 3.27Å; F244-H253 AromaticContact CZ-ND1 3.96Å; Q249-H253 WeakPolarHBondContact O-CB 3.44Å; Q249-H253 PolarHBondContact O-N 3.43Å; F250-H253 CarbonylContact O-C 3.6Å; F250-H253 PolarHBondContact O-N 3.07Å; I251-H253 VanDerWaalsContact C-N 3.27Å; I251-H253 PolarHBondContact O-N 3.49Å; H253-R255 PolarHBondContact O-N 3.45Å; H253-T256 PolarHBondContact ND1-OG1 2.98Å; H253-T256 WeakPolarHBondContact O-CA 3.37Å; H253-T256 VanDerWaalsContact O-CB 3.3Å; H253-T256 WeakPolarHBondContact O-CB 3.41Å; H253-T256 PolarHBondContact O-N 3.48Å; H253-T256 PolarHBondContact O-OG1 3.22Å; H253-H257 AromaticContact CE1-NE2 3.38Å; H253-H257 PolarHBondContact CE1-NE2 3.07Å; H253-H257 AromaticContact NE2-CD2 3.82Å; H253-H257 AromaticContact NE2-NE2 3.08Å; H253-H257 PolarHBondContact NE2-NE2 3.16Å
254H66.1Low66.2Low21 Ų2170.2 Ų70.210%0.09737%0.371CS..Hα-helixtrans-59.7-37-178.1-169.5-106.9000112W176 F250 I251 T256 H257 T258W176-H254 AromaticContact CH2-CE1 3.11Å; W176-H254 WeakPolarHBondContact CH2-CE1 3.16Å; W176-H254 AromaticContact CH2-ND1 3.88Å; W176-H254 AromaticContact CH2-NE2 3.33Å; W176-H254 VanDerWaalsContact CH2-NE2 3.33Å; W176-H254 WeakPolarHBondContact CH2-NE2 3.38Å; W176-H254 AromaticContact CZ2-CE1 3.59Å; W176-H254 AromaticContact CZ2-NE2 3.9Å; W176-H254 AromaticContact CZ3-CE1 3.74Å; F250-H254 WeakPolarHBondContact O-CB 3.46Å; F250-H254 PolarHBondContact O-N 3.11Å; I251-H254 PolarHBondContact O-N 3.12Å; I251-H254 VanDerWaalsContact O-N 3.16Å; H254-T256 PolarHBondContact O-N 3.26Å; H254-H257 WeakPolarHBondContact O-CA 3.26Å; H254-H257 WeakPolarHBondContact O-CB 3.41Å; H254-H257 PolarHBondContact O-N 3.08Å; H254-T258 WeakPolarHBondContact CE1-CG2 3.33Å; H254-T258 PolarHBondContact O-N 3.02Å; H254-T258 VanDerWaalsContact O-N 3.11Å
255R75.8Confident67Low45 Ų4568.7 Ų68.717%0.1737%0.365CS..Hα-helixtrans-58.3-16.2171-65.9-174.4178.8144.77.2115I251 H253 H257 G259 E260 S273I251-R255 WeakPolarHBondContact O-CG 3.49Å; I251-R255 PolarHBondContact O-N 3.29Å; I251-R255 VanDerWaalsContact O-N 3.11Å; H253-R255 PolarHBondContact O-N 3.45Å; R255-H257 VanDerWaalsContact C-N 3.34Å; R255-G259 WeakPolarHBondContact O-CA 3.37Å; R255-G259 PolarHBondContact O-N 3.28Å; R255-G259 VanDerWaalsContact O-N 3.11Å; R255-E260 HydrophobicContact CB-CB 4.08Å; R255-E260 HydrophobicContact CG-CB 3.7Å; R255-E260 IonicContact NE-OE2 2.64Å; R255-E260 PolarHBondContact NE-OE2 3.26Å; R255-S273 PolarHBondContact NH1-O 3Å
256T64.8Low68.2Low93 Ų9369.1 Ų69.157%0.57137%0.37SS*.Hα-helixtrans-78.8-18.417270.70000113H253 H254H253-T256 PolarHBondContact ND1-OG1 2.98Å; H253-T256 WeakPolarHBondContact O-CA 3.37Å; H253-T256 VanDerWaalsContact O-CB 3.3Å; H253-T256 WeakPolarHBondContact O-CB 3.41Å; H253-T256 PolarHBondContact O-N 3.48Å; H253-T256 PolarHBondContact O-OG1 3.22Å; H254-T256 PolarHBondContact O-N 3.26Å
257H62.8Low68.9Low70 Ų7071.3 Ų71.332%0.32438%0.38SS..Hα-helixtrans-94.1-44.9172.4-58.7-75.1000111.9C237 H253 H254 R255 G259C237-H257 VanDerWaalsContact SG-CD2 3.52Å; C237-H257 PolarHBondContact SG-NE2 3.04Å; C237-H257 VanDerWaalsContact SG-NE2 3.35Å; H253-H257 AromaticContact CE1-NE2 3.38Å; H253-H257 PolarHBondContact CE1-NE2 3.07Å; H253-H257 AromaticContact NE2-CD2 3.82Å; H253-H257 AromaticContact NE2-NE2 3.08Å; H253-H257 PolarHBondContact NE2-NE2 3.16Å; H254-H257 WeakPolarHBondContact O-CA 3.26Å; H254-H257 WeakPolarHBondContact O-CB 3.41Å; H254-H257 PolarHBondContact O-N 3.08Å; R255-H257 VanDerWaalsContact C-N 3.34Å; H257-G259 VanDerWaalsContact C-N 3.32Å; H257-G259 PolarHBondContact O-N 3.27Å
258T64.1Low69.7Low69 Ų6967.6 Ų67.642%0.42337%0.369SS..Hα-helixtrans-77.5-14.9179.358.80000113.9H254 E260H254-T258 WeakPolarHBondContact CE1-CG2 3.33Å; H254-T258 PolarHBondContact O-N 3.02Å; H254-T258 VanDerWaalsContact O-N 3.11Å; T258-E260 WeakPolarHBondContact CB-OE1 3.43Å; T258-E260 PolarHBondContact O-N 3.05Å; T258-E260 WeakPolarHBondContact OG1-CG 3.37Å; T258-E260 PolarHBondContact OG1-OE1 2.85Å
259G67.3Low70Confident41 Ų4167.2 Ų67.242%0.42338%0.376SS..  trans74.4-0.3-177.500000114.9R255 H257 K261R255-G259 WeakPolarHBondContact O-CA 3.37Å; R255-G259 PolarHBondContact O-N 3.28Å; R255-G259 VanDerWaalsContact O-N 3.11Å; H257-G259 VanDerWaalsContact C-N 3.32Å; H257-G259 PolarHBondContact O-N 3.27Å; G259-K261 WeakPolarHBondContact O-CD 3.11Å; G259-K261 WeakPolarHBondContact O-CG 3.31Å; G259-K261 PolarHBondContact O-N 3.1Å
260E68.9Low70.5Confident84 Ų8469.2 Ų69.239%0.39338%0.384SS..  trans-48.9128.9176.8-87.6169-110.300113.3R255 T258 S273R255-E260 HydrophobicContact CB-CB 4.08Å; R255-E260 HydrophobicContact CG-CB 3.7Å; R255-E260 IonicContact NE-OE2 2.64Å; R255-E260 PolarHBondContact NE-OE2 3.26Å; T258-E260 WeakPolarHBondContact CB-OE1 3.43Å; T258-E260 PolarHBondContact O-N 3.05Å; T258-E260 WeakPolarHBondContact OG1-CG 3.37Å; T258-E260 PolarHBondContact OG1-OE1 2.85Å; E260-S273 WeakPolarHBondContact O-CB 3.41Å
261K76.5Confident70.9Confident119 Ų11969.2 Ų69.252%0.51739%0.39SS..  trans-134.677.4-178.8-73.3154.1-177.3171.70111.6G259 Y263 A271 F272G259-K261 WeakPolarHBondContact O-CD 3.11Å; G259-K261 WeakPolarHBondContact O-CG 3.31Å; G259-K261 PolarHBondContact O-N 3.1Å; K261-Y263 PolarHBondContact O-N 3.02Å; K261-A271 HydrophobicContact CB-CB 3.46Å; K261-A271 VanDerWaalsContact CB-CB 3.46Å; K261-A271 HydrophobicContact CD-CB 4.07Å; K261-A271 WeakPolarHBondContact CD-O 3.39Å; K261-A271 HydrophobicContact CG-CB 4.29Å; K261-F272 CarbonylContact C-O 3.58Å; K261-F272 VanDerWaalsContact CA-O 3.24Å; K261-F272 WeakPolarHBondContact CA-O 3.24Å
262P75.1Confident71.6Confident68 Ų6868.2 Ų68.244%0.44238%0.383SS..  trans-69.8-11.1-173.8-21.435.3000115.5
263Y77.9Confident71.9Confident83 Ų8367 Ų6733%0.32538%0.376SS..EExtended strand (participates in β ladder)trans-107.993.9-172.4-58.8-77.9000110.8K261 F272 K275K261-Y263 PolarHBondContact O-N 3.02Å; Y263-F272 WeakPolarHBondContact CB-O 3.38Å; Y263-F272 WeakPolarHBondContact CD2-O 3.25Å; Y263-F272 PolarHBondContact N-O 2.81Å; Y263-F272 PolarHBondContact O-N 3.37Å; Y263-K275 HydrophobicContact CD1-CB 3.92Å; Y263-K275 HydrophobicContact CD1-CG 4.3Å; Y263-K275 HydrophobicContact CE1-CB 3.73Å; Y263-K275 HydrophobicContact CE1-CG 4.28Å; Y263-K275 HydrophobicContact CE2-CB 4.49Å; Y263-K275 HydrophobicContact CG-CB 4.38Å
264N74.2Confident72.2Confident107 Ų10768.6 Ų68.657%0.57238%0.384SS*.EExtended strand (participates in β ladder)trans-87.1142.2-177.8-66.7-25000112.8A271 L278N264-A271 WeakPolarHBondContact OD1-CB 3.26Å; N264-L278 WeakPolarHBondContact O-CD2 3.3Å
265C80.1Confident72.7Confident2 Ų274.3 Ų74.31%0.01441%0.409CS..  trans-91.2111.1171.6-165.40000110.8Q267 C268 G269 K270 L278C265-Q267 PolarHBondContact O-N 2.99Å; C265-Q267 VanDerWaalsContact O-N 3.14Å; C265-C268 PolarHBondContact O-N 3.37Å; C265-G269 WeakPolarHBondContact O-CA 3.41Å; C265-G269 PolarHBondContact O-N 2.93Å; C265-K270 WeakPolarHBondContact CB-O 3.37Å; C265-K270 PolarHBondContact N-O 2.99Å; C265-L278 HydrophobicContact CB-CD1 3.53Å
266S73.6Confident72.5Confident111 Ų11175.8 Ų75.878%0.77643%0.426SS*.THydrogen-bonded Turntrans-57.9-25.4178.848.80000114.3
267Q70.5Confident72.8Confident148 Ų14874.5 Ų74.569%0.69241%0.414SS*.THydrogen-bonded Turntrans-85-10.5-177.3-64.7-66.6-8.700114.5C265C265-Q267 PolarHBondContact O-N 2.99Å; C265-Q267 VanDerWaalsContact O-N 3.14Å
268C72.8Confident73.5Confident44 Ų4472 Ų7230%0.29740%0.402SS..THydrogen-bonded Turntrans-159.111.5-176.869.70000116.1C265 K270 H281 H285C265-C268 PolarHBondContact O-N 3.37Å; C268-K270 PolarHBondContact O-N 3.18Å; C268-H281 PolarHBondContact SG-NE2 3.38Å; C268-H285 WeakPolarHBondContact CB-NE2 3.5Å; C268-H285 PolarHBondContact SG-NE2 2.87Å
269G71.4Confident74Confident63 Ų6371.5 Ų71.565%0.64940%0.399SS*.  trans68.8-6.5-179.400000116.1C265 A271C265-G269 WeakPolarHBondContact O-CA 3.41Å; C265-G269 PolarHBondContact O-N 2.93Å; G269-A271 PolarHBondContact O-N 2.98Å
270K70.6Confident74.1Confident119 Ų11970.2 Ų70.252%0.51738%0.384SS..  trans-69.5127.3-174-71.3174.3-177.1164.70112.1C265 C268 F272C265-K270 WeakPolarHBondContact CB-O 3.37Å; C265-K270 PolarHBondContact N-O 2.99Å; C268-K270 PolarHBondContact O-N 3.18Å; K270-F272 HydrophobicContact CB-CE2 3.82Å; K270-F272 HydrophobicContact CB-CZ 4.06Å; K270-F272 WeakPolarHBondContact O-CD2 3.29Å; K270-F272 VanDerWaalsContact O-CE2 3.27Å; K270-F272 WeakPolarHBondContact O-CE2 3.5Å
271A74.9Confident74.4Confident35 Ų3567.3 Ų67.329%0.28937%0.371SS..EExtended strand (participates in β ladder)trans-102.5139.2-175.100000111.9K261 N264 G269K261-A271 HydrophobicContact CB-CB 3.46Å; K261-A271 VanDerWaalsContact CB-CB 3.46Å; K261-A271 HydrophobicContact CD-CB 4.07Å; K261-A271 WeakPolarHBondContact CD-O 3.39Å; K261-A271 HydrophobicContact CG-CB 4.29Å; N264-A271 WeakPolarHBondContact OD1-CB 3.26Å; G269-A271 PolarHBondContact O-N 2.98Å
272F79.1Confident74.2Confident41 Ų4165.2 Ų65.218%0.1836%0.363CS..EExtended strand (participates in β ladder)trans-127.6150.3-178.2-60-90.4000112.5K261 Y263 K270 Q277 L278 H281K261-F272 CarbonylContact C-O 3.58Å; K261-F272 VanDerWaalsContact CA-O 3.24Å; K261-F272 WeakPolarHBondContact CA-O 3.24Å; Y263-F272 WeakPolarHBondContact CB-O 3.38Å; Y263-F272 WeakPolarHBondContact CD2-O 3.25Å; Y263-F272 PolarHBondContact N-O 2.81Å; Y263-F272 PolarHBondContact O-N 3.37Å; K270-F272 HydrophobicContact CB-CE2 3.82Å; K270-F272 HydrophobicContact CB-CZ 4.06Å; K270-F272 WeakPolarHBondContact O-CD2 3.29Å; K270-F272 VanDerWaalsContact O-CE2 3.27Å; K270-F272 WeakPolarHBondContact O-CE2 3.5Å; F272-Q277 HydrophobicContact CB-CB 4.08Å; F272-Q277 HydrophobicContact CD1-CB 3.79Å; F272-Q277 HydrophobicContact CG-CB 4.2Å; F272-L278 HydrophobicContact CB-CB 4.32Å; F272-L278 HydrophobicContact CD2-CB 4Å; F272-L278 HydrophobicContact CD2-CD1 3.96Å; F272-L278 HydrophobicContact CE2-CD1 4.21Å; F272-L278 HydrophobicContact CG-CB 4.31Å; F272-H281 HydrophobicContact CE1-CB 4.12Å; F272-H281 HydrophobicContact CE2-CB 3.96Å; F272-H281 AromaticContact CE2-CD2 3.31Å; F272-H281 WeakPolarHBondContact CE2-CD2 3.45Å; F272-H281 AromaticContact CE2-CG 3.85Å; F272-H281 HydrophobicContact CZ-CB 3.57Å; F272-H281 AromaticContact CZ-CD2 3.27Å; F272-H281 WeakPolarHBondContact CZ-CD2 3.49Å; F272-H281 AromaticContact CZ-CG 3.42Å; F272-H281 VanDerWaalsContact CZ-CG 3.42Å
273S74.6Confident74.5Confident15 Ų1564.6 Ų64.611%0.10535%0.351CS..SBendtrans-82.3-14.1180600000114.1R255 E260R255-S273 PolarHBondContact NH1-O 3Å; E260-S273 WeakPolarHBondContact O-CB 3.41Å
274Q75.8Confident74Confident62 Ų6264.7 Ų64.729%0.2936%0.361SS..SBendtrans-137.3139.8-179.6-60.8175.6-8.800111.7T252 S276 Q277 L278T252-Q274 HydrophobicContact CG2-CG 4.04Å; Q274-S276 VanDerWaalsContact C-N 3.3Å; Q274-S276 PolarHBondContact O-N 3.37Å; Q274-Q277 HydrophobicContact CB-CG 4.03Å; Q274-Q277 WeakPolarHBondContact O-CB 3.48Å; Q274-Q277 PolarHBondContact O-N 3.24Å; Q274-Q277 VanDerWaalsContact O-N 3.09Å; Q274-L278 PolarHBondContact O-N 2.86Å
275K75Confident73.9Confident141 Ų14164.2 Ų64.261%0.61336%0.355SS*.Hα-helixtrans-57.6-39.1178.4-169.5175.4179.7178.50112.8Y263 Q277 L278 T279Y263-K275 HydrophobicContact CD1-CB 3.92Å; Y263-K275 HydrophobicContact CD1-CG 4.3Å; Y263-K275 HydrophobicContact CE1-CB 3.73Å; Y263-K275 HydrophobicContact CE1-CG 4.28Å; Y263-K275 HydrophobicContact CE2-CB 4.49Å; Y263-K275 HydrophobicContact CG-CB 4.38Å; K275-Q277 VanDerWaalsContact C-N 3.27Å; K275-Q277 PolarHBondContact O-N 3.22Å; K275-L278 PolarHBondContact O-N 2.91Å; K275-T279 PolarHBondContact O-N 3.47Å; K275-T279 PolarHBondContact O-OG1 2.79Å
276S71.7Confident73.4Confident77 Ų7768.2 Ų68.254%0.53838%0.379SS..Hα-helixtrans-58.7-35.1176.551.80000113.5Q274 S280Q274-S276 VanDerWaalsContact C-N 3.3Å; Q274-S276 PolarHBondContact O-N 3.37Å; S276-S280 WeakPolarHBondContact O-CB 3.37Å; S276-S280 PolarHBondContact O-N 3.15Å
277Q71.6Confident73.3Confident65 Ų6565.1 Ų65.130%0.30437%0.365SS..Hα-helixtrans-72.7-41.3177.2-61.9172.91700111F272 Q274 K275 S280 H281F272-Q277 HydrophobicContact CB-CB 4.08Å; F272-Q277 HydrophobicContact CD1-CB 3.79Å; F272-Q277 HydrophobicContact CG-CB 4.2Å; Q274-Q277 HydrophobicContact CB-CG 4.03Å; Q274-Q277 WeakPolarHBondContact O-CB 3.48Å; Q274-Q277 PolarHBondContact O-N 3.24Å; Q274-Q277 VanDerWaalsContact O-N 3.09Å; K275-Q277 VanDerWaalsContact C-N 3.27Å; K275-Q277 PolarHBondContact O-N 3.22Å; Q277-S280 PolarHBondContact O-N 3.22Å; Q277-H281 WeakPolarHBondContact O-CB 3.16Å; Q277-H281 PolarHBondContact O-N 3.15Å
278L77.3Confident73.4Confident17 Ų1762.5 Ų62.59%0.08935%0.353CS..Hα-helixtrans-61.1-49.4172.5172.761.2000111.3N264 C265 F272 Q274 K275 S280 H281 Q282N264-L278 WeakPolarHBondContact O-CD2 3.3Å; C265-L278 HydrophobicContact CB-CD1 3.53Å; F272-L278 HydrophobicContact CB-CB 4.32Å; F272-L278 HydrophobicContact CD2-CB 4Å; F272-L278 HydrophobicContact CD2-CD1 3.96Å; F272-L278 HydrophobicContact CE2-CD1 4.21Å; F272-L278 HydrophobicContact CG-CB 4.31Å; Q274-L278 PolarHBondContact O-N 2.86Å; K275-L278 PolarHBondContact O-N 2.91Å; L278-S280 VanDerWaalsContact C-N 3.3Å; L278-S280 PolarHBondContact O-N 2.85Å; L278-H281 CarbonylContact O-C 3.59Å; L278-H281 WeakPolarHBondContact O-CA 3.32Å; L278-H281 WeakPolarHBondContact O-CB 3.25Å; L278-H281 PolarHBondContact O-N 3.02Å; L278-Q282 HydrophobicContact CD1-CG 4.07Å; L278-Q282 HydrophobicContact CG-CG 4.42Å; L278-Q282 WeakPolarHBondContact O-CG 3.21Å; L278-Q282 PolarHBondContact O-N 3.23Å
279T74.8Confident73.6Confident59 Ų5966.6 Ų66.636%0.36237%0.366SS..Hα-helixtrans-59.7-40.9176.9-56.20000111.7K275 H281 Q282K275-T279 PolarHBondContact O-N 3.47Å; K275-T279 PolarHBondContact O-OG1 2.79Å; T279-H281 PolarHBondContact O-N 3.06Å; T279-Q282 PolarHBondContact O-N 3.35Å
280S69.5Low73.9Confident15 Ų1566.9 Ų66.911%0.10536%0.356CS..Hα-helixtrans-66.1-23.5172.41750000113.8S276 Q277 L278 R302S276-S280 WeakPolarHBondContact O-CB 3.37Å; S276-S280 PolarHBondContact O-N 3.15Å; Q277-S280 PolarHBondContact O-N 3.22Å; L278-S280 VanDerWaalsContact C-N 3.3Å; L278-S280 PolarHBondContact O-N 2.85Å; S280-R302 PolarHBondContact OG-NE 3.12Å; S280-R302 PolarHBondContact OG-NH2 2.98Å
281H74.8Confident74.2Confident23 Ų2365 Ų6511%0.10635%0.346CS..Hα-helixtrans-85.8-36.2177176.742.6000112.2C268 F272 Q277 L278 T279 R283 T284 H285C268-H281 PolarHBondContact SG-NE2 3.38Å; F272-H281 HydrophobicContact CE1-CB 4.12Å; F272-H281 HydrophobicContact CE2-CB 3.96Å; F272-H281 AromaticContact CE2-CD2 3.31Å; F272-H281 WeakPolarHBondContact CE2-CD2 3.45Å; F272-H281 AromaticContact CE2-CG 3.85Å; F272-H281 HydrophobicContact CZ-CB 3.57Å; F272-H281 AromaticContact CZ-CD2 3.27Å; F272-H281 WeakPolarHBondContact CZ-CD2 3.49Å; F272-H281 AromaticContact CZ-CG 3.42Å; F272-H281 VanDerWaalsContact CZ-CG 3.42Å; Q277-H281 WeakPolarHBondContact O-CB 3.16Å; Q277-H281 PolarHBondContact O-N 3.15Å; L278-H281 CarbonylContact O-C 3.59Å; L278-H281 WeakPolarHBondContact O-CA 3.32Å; L278-H281 WeakPolarHBondContact O-CB 3.25Å; L278-H281 PolarHBondContact O-N 3.02Å; T279-H281 PolarHBondContact O-N 3.06Å; H281-R283 PolarHBondContact O-N 3.31Å; H281-R283 VanDerWaalsContact O-N 3.16Å; H281-T284 PolarHBondContact CE1-OG1 2.85Å; H281-T284 VanDerWaalsContact CE1-OG1 3.23Å; H281-T284 PolarHBondContact ND1-OG1 3.15Å; H281-T284 WeakPolarHBondContact O-CA 3.46Å; H281-T284 WeakPolarHBondContact O-CB 3.37Å; H281-T284 PolarHBondContact O-N 3.06Å; H281-T284 PolarHBondContact O-OG1 2.95Å; H281-H285 AromaticContact CE1-NE2 3.97Å
282Q73.9Confident73.9Confident75 Ų7569.2 Ų69.235%0.3536%0.36SS..Hα-helixtrans-55.4-34.5175.6-72.7168.6-59.600111.8L278 T279 T284 H285 T286L278-Q282 HydrophobicContact CD1-CG 4.07Å; L278-Q282 HydrophobicContact CG-CG 4.42Å; L278-Q282 WeakPolarHBondContact O-CG 3.21Å; L278-Q282 PolarHBondContact O-N 3.23Å; T279-Q282 PolarHBondContact O-N 3.35Å; Q282-T284 PolarHBondContact O-N 2.98Å; Q282-T284 VanDerWaalsContact O-N 3.12Å; Q282-H285 WeakPolarHBondContact O-CA 3.12Å; Q282-H285 WeakPolarHBondContact O-CB 3.21Å; Q282-H285 PolarHBondContact O-N 2.95Å; Q282-T286 PolarHBondContact O-N 2.89Å; Q282-T286 VanDerWaalsContact O-N 3.08Å
283R79.4Confident73.8Confident54 Ų5467.4 Ų67.420%0.20435%0.353CS..Hα-helixtrans-58.5-18.4170.3-63.9-172.7177.91553.2115.7H281 H285 T286 G287 E288 S301H281-R283 PolarHBondContact O-N 3.31Å; H281-R283 VanDerWaalsContact O-N 3.16Å; R283-H285 VanDerWaalsContact C-N 3.32Å; R283-T286 WeakPolarHBondContact CA-OG1 3.14Å; R283-G287 CarbonylContact O-C 3.13Å; R283-G287 WeakPolarHBondContact O-CA 3.39Å; R283-G287 PolarHBondContact O-N 2.84Å; R283-G287 VanDerWaalsContact O-N 3.08Å; R283-E288 HydrophobicContact CB-CB 4.13Å; R283-E288 HydrophobicContact CG-CB 3.88Å; R283-E288 IonicContact NE-OE2 3.4Å; R283-E288 PolarHBondContact O-N 3.4Å; R283-S301 PolarHBondContact NH1-O 3.35Å; R283-S301 VanDerWaalsContact NH1-O 3.12Å
284T67.9Low73.6Confident85 Ų8570.9 Ų70.952%0.52139%0.39SS..Hα-helixtrans-81.5-13.1172.767.60000113.1H281 Q282H281-T284 PolarHBondContact CE1-OG1 2.85Å; H281-T284 VanDerWaalsContact CE1-OG1 3.23Å; H281-T284 PolarHBondContact ND1-OG1 3.15Å; H281-T284 WeakPolarHBondContact O-CA 3.46Å; H281-T284 WeakPolarHBondContact O-CB 3.37Å; H281-T284 PolarHBondContact O-N 3.06Å; H281-T284 PolarHBondContact O-OG1 2.95Å; Q282-T284 PolarHBondContact O-N 2.98Å; Q282-T284 VanDerWaalsContact O-N 3.12Å
285H72.3Confident73.3Confident97 Ų9773.2 Ų73.245%0.44940%0.401SS..Hα-helixtrans-97.7-43.1171.7-55.8-56.4000111.5C268 H281 Q282 R283 G287C268-H285 WeakPolarHBondContact CB-NE2 3.5Å; C268-H285 PolarHBondContact SG-NE2 2.87Å; H281-H285 AromaticContact CE1-NE2 3.97Å; Q282-H285 WeakPolarHBondContact O-CA 3.12Å; Q282-H285 WeakPolarHBondContact O-CB 3.21Å; Q282-H285 PolarHBondContact O-N 2.95Å; R283-H285 VanDerWaalsContact C-N 3.32Å; H285-G287 VanDerWaalsContact C-N 3.3Å; H285-G287 PolarHBondContact O-N 3.18Å
286T69.9Low73Confident86 Ų8668.7 Ų68.753%0.52839%0.387SS..Hα-helixtrans-78.5-12177.661.60000113.7Q282 R283 E288Q282-T286 PolarHBondContact O-N 2.89Å; Q282-T286 VanDerWaalsContact O-N 3.08Å; R283-T286 WeakPolarHBondContact CA-OG1 3.14Å; T286-E288 WeakPolarHBondContact CB-OE1 3.36Å; T286-E288 PolarHBondContact O-N 3.14Å; T286-E288 VanDerWaalsContact OG1-CD 3.24Å; T286-E288 WeakPolarHBondContact OG1-CG 3.47Å; T286-E288 PolarHBondContact OG1-OE1 3Å
287G71.3Confident72.9Confident47 Ų4767.2 Ų67.249%0.48538%0.384SS..  trans76-3.6-178.500000115R283 H285 K289R283-G287 CarbonylContact O-C 3.13Å; R283-G287 WeakPolarHBondContact O-CA 3.39Å; R283-G287 PolarHBondContact O-N 2.84Å; R283-G287 VanDerWaalsContact O-N 3.08Å; H285-G287 VanDerWaalsContact C-N 3.3Å; H285-G287 PolarHBondContact O-N 3.18Å; G287-K289 WeakPolarHBondContact O-CG 3.35Å; G287-K289 PolarHBondContact O-N 3.21Å
288E72.2Confident72.9Confident93 Ų9369.3 Ų69.344%0.43539%0.392SS..  trans-51.6129.3-178.1-80.5165.6-121.200113.9R283 T286 S301R283-E288 HydrophobicContact CB-CB 4.13Å; R283-E288 HydrophobicContact CG-CB 3.88Å; R283-E288 IonicContact NE-OE2 3.4Å; R283-E288 PolarHBondContact O-N 3.4Å; T286-E288 WeakPolarHBondContact CB-OE1 3.36Å; T286-E288 PolarHBondContact O-N 3.14Å; T286-E288 VanDerWaalsContact OG1-CD 3.24Å; T286-E288 WeakPolarHBondContact OG1-CG 3.47Å; T286-E288 PolarHBondContact OG1-OE1 3Å; E288-S301 WeakPolarHBondContact O-CB 3.35Å
289K77.9Confident72.8Confident130 Ų13070 Ų7057%0.56540%0.4SS*.  trans-131.572.8178.6-71.9157.5175.2179.60111.4G287 Y291 A299 F300G287-K289 WeakPolarHBondContact O-CG 3.35Å; G287-K289 PolarHBondContact O-N 3.21Å; K289-Y291 PolarHBondContact O-N 3.07Å; K289-A299 HydrophobicContact CB-CB 3.52Å; K289-A299 HydrophobicContact CD-CB 4.12Å; K289-A299 WeakPolarHBondContact CD-O 3.44Å; K289-A299 HydrophobicContact CG-CB 4.38Å; K289-F300 CarbonylContact C-O 3.2Å; K289-F300 VanDerWaalsContact CA-O 3.29Å; K289-F300 WeakPolarHBondContact CA-O 3.27Å
290P76.9Confident73Confident69 Ų6969.4 Ų69.445%0.44839%0.393SS..  trans-738.7-169.6-19.535.2000116.3
291Y76.8Confident73.3Confident78 Ų7870 Ų7031%0.30640%0.397SS..EExtended strand (participates in β ladder)trans-129.395.2-176.7-52.8-73.9000109.7K289 F300 K303K289-Y291 PolarHBondContact O-N 3.07Å; Y291-F300 WeakPolarHBondContact CD2-O 3.34Å; Y291-F300 PolarHBondContact N-O 3.29Å; Y291-F300 VanDerWaalsContact N-O 3.13Å; Y291-F300 PolarHBondContact O-N 3.36Å; Y291-K303 HydrophobicContact CD1-CB 3.92Å; Y291-K303 HydrophobicContact CD1-CG 4.39Å; Y291-K303 VanDerWaalsContact CD2-N 3.26Å; Y291-K303 HydrophobicContact CE1-CB 3.93Å; Y291-K303 HydrophobicContact CE2-CB 4.5Å; Y291-K303 HydrophobicContact CG-CB 4.23Å
292E69.4Low73.2Confident125 Ų12574 Ų7458%0.58441%0.411SS*.EExtended strand (participates in β ladder)trans-94.4145.8-177.9-166.2168.7163.600112.9G297 A299 L306E292-G297 WeakPolarHBondContact OE1-CA 3.32Å; E292-A299 HydrophobicContact CB-CB 4.33Å; E292-A299 HydrophobicContact CG-CB 4.28Å; E292-L306 WeakPolarHBondContact O-CD2 3.22Å
293C77.8Confident73.1Confident3 Ų376.9 Ų76.92%0.0242%0.422CS..EExtended strand (participates in β ladder)trans-91.5104.6173.6-174.50000110.1E295 C296 G297 K298 L306C293-E295 PolarHBondContact O-N 2.92Å; C293-E295 VanDerWaalsContact O-N 3.08Å; C293-C296 PolarHBondContact O-N 2.94Å; C293-G297 PolarHBondContact O-N 3.27Å; C293-K298 HydrophobicContact CB-CB 4.47Å; C293-K298 WeakPolarHBondContact CB-O 3.35Å; C293-K298 PolarHBondContact N-O 3.15Å; C293-L306 HydrophobicContact CB-CD1 3.53Å
294G69.8Low72.6Confident87 Ų8777.8 Ų77.890%0.89744%0.437SS*.THydrogen-bonded Turntrans-59.1-20.5-177.300000115.3
295E68.3Low72.9Confident111 Ų11177.9 Ų77.952%0.51943%0.432SS..THydrogen-bonded Turntrans-80.2-18.4177.3-66.1165.9171.200113.6C293 W310 H313C293-E295 PolarHBondContact O-N 2.92Å; C293-E295 VanDerWaalsContact O-N 3.08Å; E295-W310 PolarHBondContact OE1-NE1 3.48Å; E295-W310 PolarHBondContact OE2-NE1 3.22Å; E295-H313 WeakPolarHBondContact OE2-CB 3.24Å; E295-H313 IonicContact OE2-CD2 3.69Å; E295-H313 PolarHBondContact OE2-CD2 3.05Å; E295-H313 IonicContact OE2-CG 2.73Å; E295-H313 VanDerWaalsContact OE2-CG 3.25Å
296C68.8Low73Confident46 Ų4674.8 Ų74.831%0.31142%0.418SS..THydrogen-bonded Turntrans-153.111.3-174.1740000117C293 K298 H309 H313C293-C296 PolarHBondContact O-N 2.94Å; C296-K298 PolarHBondContact O-N 2.82Å; C296-K298 VanDerWaalsContact O-N 3.11Å; C296-H309 PolarHBondContact SG-NE2 2.77Å; C296-H313 PolarHBondContact SG-NE2 3.05Å; C296-H313 VanDerWaalsContact SG-NE2 3.44Å
297G71.3Confident73.2Confident46 Ų4674.3 Ų74.347%0.47441%0.411SS..THydrogen-bonded Turntrans66.29.417700000115.5E292 C293 A299E292-G297 WeakPolarHBondContact OE1-CA 3.32Å; C293-G297 PolarHBondContact O-N 3.27Å; G297-A299 PolarHBondContact O-N 2.97Å
298K71.4Confident73Confident109 Ų10973 Ų7347%0.47440%0.395SS..EExtended strand (participates in β ladder)trans-81.1113.6-178.5-75175.1-174156.60110.5C293 C296 F300 H309C293-K298 HydrophobicContact CB-CB 4.47Å; C293-K298 WeakPolarHBondContact CB-O 3.35Å; C293-K298 PolarHBondContact N-O 3.15Å; C296-K298 PolarHBondContact O-N 2.82Å; C296-K298 VanDerWaalsContact O-N 3.11Å; K298-F300 HydrophobicContact CB-CE2 3.78Å; K298-F300 HydrophobicContact CB-CZ 4.08Å; K298-F300 VanDerWaalsContact O-CD2 3.28Å; K298-F300 WeakPolarHBondContact O-CD2 3.46Å; K298-F300 WeakPolarHBondContact O-CE2 3.47Å; K298-H309 WeakPolarHBondContact CD-NE2 3.2Å
299A75.6Confident73.1Confident32 Ų3269.9 Ų69.926%0.26438%0.38SS..EExtended strand (participates in β ladder)trans-95.2137.7179.500000113.1K289 E292 G297K289-A299 HydrophobicContact CB-CB 3.52Å; K289-A299 HydrophobicContact CD-CB 4.12Å; K289-A299 WeakPolarHBondContact CD-O 3.44Å; K289-A299 HydrophobicContact CG-CB 4.38Å; E292-A299 HydrophobicContact CB-CB 4.33Å; E292-A299 HydrophobicContact CG-CB 4.28Å; G297-A299 PolarHBondContact O-N 2.97Å
300F78.9Confident72.6Confident46 Ų4668.5 Ų68.520%0.20237%0.372CS..EExtended strand (participates in β ladder)trans-124.1149.3-176.8-61.1-92.7000112K289 Y291 K298 R302 H305 L306 H309K289-F300 CarbonylContact C-O 3.2Å; K289-F300 VanDerWaalsContact CA-O 3.29Å; K289-F300 WeakPolarHBondContact CA-O 3.27Å; Y291-F300 WeakPolarHBondContact CD2-O 3.34Å; Y291-F300 PolarHBondContact N-O 3.29Å; Y291-F300 VanDerWaalsContact N-O 3.13Å; Y291-F300 PolarHBondContact O-N 3.36Å; K298-F300 HydrophobicContact CB-CE2 3.78Å; K298-F300 HydrophobicContact CB-CZ 4.08Å; K298-F300 VanDerWaalsContact O-CD2 3.28Å; K298-F300 WeakPolarHBondContact O-CD2 3.46Å; K298-F300 WeakPolarHBondContact O-CE2 3.47Å; F300-R302 VanDerWaalsContact C-N 3.31Å; F300-R302 PolarHBondContact O-N 3.43Å; F300-H305 HydrophobicContact CB-CB 4.33Å; F300-H305 HydrophobicContact CD1-CB 3.85Å; F300-H305 HydrophobicContact CG-CB 4.34Å; F300-L306 HydrophobicContact CB-CB 4.37Å; F300-L306 HydrophobicContact CD2-CB 3.99Å; F300-L306 HydrophobicContact CD2-CD1 3.94Å; F300-L306 HydrophobicContact CE2-CD1 4.15Å; F300-L306 HydrophobicContact CG-CB 4.34Å; F300-H309 HydrophobicContact CE1-CB 4.12Å; F300-H309 HydrophobicContact CE2-CB 3.98Å; F300-H309 AromaticContact CE2-CD2 3.35Å; F300-H309 WeakPolarHBondContact CE2-CD2 3.23Å; F300-H309 AromaticContact CE2-CG 3.89Å; F300-H309 HydrophobicContact CZ-CB 3.53Å; F300-H309 AromaticContact CZ-CD2 3.31Å; F300-H309 WeakPolarHBondContact CZ-CD2 3.43Å; F300-H309 AromaticContact CZ-CG 3.45Å; F300-H309 VanDerWaalsContact CZ-CG 3.45Å
301S74.8Confident72.7Confident28 Ų2867.9 Ų67.920%0.19636%0.36CS..SBendtrans-80.3-8176.757.60000114.4R283 E288R283-S301 PolarHBondContact NH1-O 3.35Å; R283-S301 VanDerWaalsContact NH1-O 3.12Å; E288-S301 WeakPolarHBondContact O-CB 3.35Å
302R72.8Confident72.3Confident106 Ų10668.2 Ų68.240%0.437%0.371SS..SBendtrans-139.8134.1-179.9-66.3-178.3175.4170.9-0.3112.3S280 F300 S304 H305 L306S280-R302 PolarHBondContact OG-NE 3.12Å; S280-R302 PolarHBondContact OG-NH2 2.98Å; F300-R302 VanDerWaalsContact C-N 3.31Å; F300-R302 PolarHBondContact O-N 3.43Å; R302-S304 VanDerWaalsContact C-N 3.27Å; R302-S304 PolarHBondContact O-N 3.38Å; R302-H305 HydrophobicContact CB-CB 4.43Å; R302-H305 PolarHBondContact O-N 3.27Å; R302-L306 PolarHBondContact O-N 2.63Å
303K71.6Confident72.3Confident136 Ų13666.8 Ų66.859%0.59136%0.364SS*.Hα-helixtrans-56.4-36.5175-169.8176.5-179.9179.10113Y291 H305 L306 I307Y291-K303 HydrophobicContact CD1-CB 3.92Å; Y291-K303 HydrophobicContact CD1-CG 4.39Å; Y291-K303 VanDerWaalsContact CD2-N 3.26Å; Y291-K303 HydrophobicContact CE1-CB 3.93Å; Y291-K303 HydrophobicContact CE2-CB 4.5Å; Y291-K303 HydrophobicContact CG-CB 4.23Å; K303-H305 VanDerWaalsContact C-N 3.32Å; K303-H305 PolarHBondContact O-N 3.34Å; K303-L306 PolarHBondContact O-N 3.48Å; K303-I307 HydrophobicContact CG-CD1 4.05Å; K303-I307 WeakPolarHBondContact O-CG1 3.31Å; K303-I307 PolarHBondContact O-N 2.9Å
304S70.3Confident71.8Confident73 Ų7369.5 Ų69.551%0.5138%0.381SS..Hα-helixtrans-65.3-31.5177.353.90000113.9R302 S308R302-S304 VanDerWaalsContact C-N 3.27Å; R302-S304 PolarHBondContact O-N 3.38Å; S304-S308 PolarHBondContact O-N 3.49Å; S304-S308 VanDerWaalsContact O-N 3.11Å
305H72.7Confident71.7Confident88 Ų8867 Ų6741%0.40736%0.355SS..Hα-helixtrans-76.2-36.7175.6-63.6-173.4000110.9F300 R302 K303 S308 H309F300-H305 HydrophobicContact CB-CB 4.33Å; F300-H305 HydrophobicContact CD1-CB 3.85Å; F300-H305 HydrophobicContact CG-CB 4.34Å; R302-H305 HydrophobicContact CB-CB 4.43Å; R302-H305 PolarHBondContact O-N 3.27Å; K303-H305 VanDerWaalsContact C-N 3.32Å; K303-H305 PolarHBondContact O-N 3.34Å; H305-S308 PolarHBondContact O-N 3.46Å; H305-H309 WeakPolarHBondContact O-CB 2.96Å; H305-H309 PolarHBondContact O-N 3.4Å
306L74.9Confident71.8Confident32 Ų3265.4 Ų65.417%0.16835%0.348CS..Hα-helixtrans-59.8-46.8170.1173.361.4000111.2E292 C293 F300 R302 K303 S308 H309 W310E292-L306 WeakPolarHBondContact O-CD2 3.22Å; C293-L306 HydrophobicContact CB-CD1 3.53Å; F300-L306 HydrophobicContact CB-CB 4.37Å; F300-L306 HydrophobicContact CD2-CB 3.99Å; F300-L306 HydrophobicContact CD2-CD1 3.94Å; F300-L306 HydrophobicContact CE2-CD1 4.15Å; F300-L306 HydrophobicContact CG-CB 4.34Å; R302-L306 PolarHBondContact O-N 2.63Å; K303-L306 PolarHBondContact O-N 3.48Å; L306-S308 PolarHBondContact O-N 3.08Å; L306-H309 CarbonylContact O-C 3.23Å; L306-H309 PolarHBondContact O-N 3.45Å; L306-H309 VanDerWaalsContact O-N 3.15Å; L306-W310 WeakPolarHBondContact O-CB 3.38Å; L306-W310 PolarHBondContact O-N 3.15Å
307I73.6Confident72.1Confident75 Ų7569.2 Ų69.239%0.38536%0.359SS..Hα-helixtrans-61-45.2177.9-68164000111.5K303 H309 W310 R311K303-I307 HydrophobicContact CG-CD1 4.05Å; K303-I307 WeakPolarHBondContact O-CG1 3.31Å; K303-I307 PolarHBondContact O-N 2.9Å; I307-H309 VanDerWaalsContact C-N 3.26Å; I307-H309 PolarHBondContact O-N 2.91Å; I307-W310 PolarHBondContact O-N 2.95Å; I307-R311 WeakPolarHBondContact O-CG 3.41Å; I307-R311 PolarHBondContact O-N 3.29Å
308S67.6Low72.3Confident21 Ų2170.4 Ų70.415%0.14736%0.358CS..Hα-helixtrans-63.7-33.1175.9-169.80000112.2S304 H305 L306 E330S304-S308 PolarHBondContact O-N 3.49Å; S304-S308 VanDerWaalsContact O-N 3.11Å; H305-S308 PolarHBondContact O-N 3.46Å; L306-S308 PolarHBondContact O-N 3.08Å; S308-E330 VanDerWaalsContact OG-CG 3.3Å; S308-E330 WeakPolarHBondContact OG-CG 3.49Å; S308-E330 PolarHBondContact OG-OE1 3.24Å
309H74.1Confident72.6Confident26 Ų2668.8 Ų68.812%0.1235%0.35CS..Hα-helixtrans-72.7-41.4175177.539.7000112.9C296 K298 F300 H305 L306 I307 R311 T312 H313C296-H309 PolarHBondContact SG-NE2 2.77Å; K298-H309 WeakPolarHBondContact CD-NE2 3.2Å; F300-H309 HydrophobicContact CE1-CB 4.12Å; F300-H309 HydrophobicContact CE2-CB 3.98Å; F300-H309 AromaticContact CE2-CD2 3.35Å; F300-H309 WeakPolarHBondContact CE2-CD2 3.23Å; F300-H309 AromaticContact CE2-CG 3.89Å; F300-H309 HydrophobicContact CZ-CB 3.53Å; F300-H309 AromaticContact CZ-CD2 3.31Å; F300-H309 WeakPolarHBondContact CZ-CD2 3.43Å; F300-H309 AromaticContact CZ-CG 3.45Å; F300-H309 VanDerWaalsContact CZ-CG 3.45Å; H305-H309 WeakPolarHBondContact O-CB 2.96Å; H305-H309 PolarHBondContact O-N 3.4Å; L306-H309 CarbonylContact O-C 3.23Å; L306-H309 PolarHBondContact O-N 3.45Å; L306-H309 VanDerWaalsContact O-N 3.15Å; I307-H309 VanDerWaalsContact C-N 3.26Å; I307-H309 PolarHBondContact O-N 2.91Å; H309-R311 PolarHBondContact O-N 3.37Å; H309-T312 PolarHBondContact CE1-OG1 3.38Å; H309-T312 PolarHBondContact ND1-OG1 3.11Å; H309-T312 VanDerWaalsContact ND1-OG1 3.09Å; H309-T312 WeakPolarHBondContact O-CA 3.22Å; H309-T312 VanDerWaalsContact O-CB 3.28Å; H309-T312 WeakPolarHBondContact O-CB 3.3Å; H309-T312 PolarHBondContact O-N 3.15Å; H309-T312 PolarHBondContact O-OG1 3.39Å; H309-H313 AromaticContact CE1-NE2 3.9Å
310W68.3Low72.1Confident102 Ų10269.5 Ų69.539%0.38636%0.36SS..Hα-helixtrans-60.6-34.6-179.7-178.166.9000112.1E295 L306 I307 T312 H313 T314 E316E295-W310 PolarHBondContact OE1-NE1 3.48Å; E295-W310 PolarHBondContact OE2-NE1 3.22Å; L306-W310 WeakPolarHBondContact O-CB 3.38Å; L306-W310 PolarHBondContact O-N 3.15Å; I307-W310 PolarHBondContact O-N 2.95Å; W310-T312 PolarHBondContact O-N 3.07Å; W310-H313 WeakPolarHBondContact O-CB 3.39Å; W310-H313 PolarHBondContact O-N 3.33Å; W310-T314 HydrophobicContact CD2-CG2 4.03Å; W310-T314 HydrophobicContact CE3-CG2 4.23Å; W310-T314 HydrophobicContact CH2-CG2 3.67Å; W310-T314 HydrophobicContact CZ2-CG2 3.4Å; W310-T314 VanDerWaalsContact CZ2-CG2 3.4Å; W310-T314 HydrophobicContact CZ3-CG2 4.05Å; W310-T314 PolarHBondContact O-N 2.86Å; W310-E316 WeakPolarHBondContact CZ3-OE1 3.22Å
311R78.2Confident71.9Confident55 Ų5567.4 Ų67.421%0.20835%0.351CS..Hα-helixtrans-57.6-15168.3-66.4-177.5176.2155.55.8115.2I307 H309 G315 E316 S329I307-R311 WeakPolarHBondContact O-CG 3.41Å; I307-R311 PolarHBondContact O-N 3.29Å; H309-R311 PolarHBondContact O-N 3.37Å; R311-G315 CarbonylContact O-C 3.53Å; R311-G315 WeakPolarHBondContact O-CA 3.28Å; R311-G315 PolarHBondContact O-N 3.17Å; R311-G315 VanDerWaalsContact O-N 3.13Å; R311-E316 HydrophobicContact CB-CB 4.12Å; R311-E316 HydrophobicContact CG-CB 3.87Å; R311-E316 IonicContact NE-OE2 3.29Å; R311-E316 PolarHBondContact NE-OE2 3.28Å; R311-E316 PolarHBondContact O-N 2.87Å; R311-S329 PolarHBondContact NH1-O 3.31Å
312T68.3Low71.8Confident85 Ų8571.6 Ų71.652%0.52138%0.38SS..Hα-helixtrans-83-14.4172.971.20000113.4H309 W310H309-T312 PolarHBondContact CE1-OG1 3.38Å; H309-T312 PolarHBondContact ND1-OG1 3.11Å; H309-T312 VanDerWaalsContact ND1-OG1 3.09Å; H309-T312 WeakPolarHBondContact O-CA 3.22Å; H309-T312 VanDerWaalsContact O-CB 3.28Å; H309-T312 WeakPolarHBondContact O-CB 3.3Å; H309-T312 PolarHBondContact O-N 3.15Å; H309-T312 PolarHBondContact O-OG1 3.39Å; W310-T312 PolarHBondContact O-N 3.07Å
313H69.1Low71.5Confident95 Ų9571.7 Ų71.744%0.4439%0.385SS..Hα-helixtrans-93.2-51.2171.3-57.3-55.8000111E295 C296 H309 W310 G315E295-H313 WeakPolarHBondContact OE2-CB 3.24Å; E295-H313 IonicContact OE2-CD2 3.69Å; E295-H313 PolarHBondContact OE2-CD2 3.05Å; E295-H313 IonicContact OE2-CG 2.73Å; E295-H313 VanDerWaalsContact OE2-CG 3.25Å; C296-H313 PolarHBondContact SG-NE2 3.05Å; C296-H313 VanDerWaalsContact SG-NE2 3.44Å; H309-H313 AromaticContact CE1-NE2 3.9Å; W310-H313 WeakPolarHBondContact O-CB 3.39Å; W310-H313 PolarHBondContact O-N 3.33Å; H313-G315 PolarHBondContact O-N 3.23Å
314T67.2Low71.2Confident61 Ų6167.9 Ų67.937%0.37438%0.375SS..Hα-helixtrans-70.3-15.7177.362.50000113.9W310 E316W310-T314 HydrophobicContact CD2-CG2 4.03Å; W310-T314 HydrophobicContact CE3-CG2 4.23Å; W310-T314 HydrophobicContact CH2-CG2 3.67Å; W310-T314 HydrophobicContact CZ2-CG2 3.4Å; W310-T314 VanDerWaalsContact CZ2-CG2 3.4Å; W310-T314 HydrophobicContact CZ3-CG2 4.05Å; W310-T314 PolarHBondContact O-N 2.86Å; T314-E316 PolarHBondContact O-N 2.93Å; T314-E316 WeakPolarHBondContact OG1-CG 3.39Å
315G68.8Low71.1Confident35 Ų3567.8 Ų67.836%0.36139%0.385SS..  trans75.80.7-179.300000114.8R311 H313 K317R311-G315 CarbonylContact O-C 3.53Å; R311-G315 WeakPolarHBondContact O-CA 3.28Å; R311-G315 PolarHBondContact O-N 3.17Å; R311-G315 VanDerWaalsContact O-N 3.13Å; H313-G315 PolarHBondContact O-N 3.23Å; G315-K317 WeakPolarHBondContact O-CD 3.3Å; G315-K317 WeakPolarHBondContact O-CE 3.12Å; G315-K317 WeakPolarHBondContact O-CG 3.37Å; G315-K317 PolarHBondContact O-N 3.34Å
316E69Low70.8Confident77 Ų7771.3 Ų71.336%0.3640%0.395SS..  trans-49128178.9-88.2178.6-14600113.4W310 R311 T314W310-E316 WeakPolarHBondContact CZ3-OE1 3.22Å; R311-E316 HydrophobicContact CB-CB 4.12Å; R311-E316 HydrophobicContact CG-CB 3.87Å; R311-E316 IonicContact NE-OE2 3.29Å; R311-E316 PolarHBondContact NE-OE2 3.28Å; R311-E316 PolarHBondContact O-N 2.87Å; T314-E316 PolarHBondContact O-N 2.93Å; T314-E316 WeakPolarHBondContact OG1-CG 3.39Å
317K75.3Confident70.7Confident126 Ų12671.7 Ų71.755%0.54840%0.403SS..  trans-134.275.3178.7-72151.2-169.2151.40110.9G315 Y319 A327 F328G315-K317 WeakPolarHBondContact O-CD 3.3Å; G315-K317 WeakPolarHBondContact O-CE 3.12Å; G315-K317 WeakPolarHBondContact O-CG 3.37Å; G315-K317 PolarHBondContact O-N 3.34Å; K317-Y319 PolarHBondContact O-N 3.41Å; K317-A327 HydrophobicContact CB-CB 3.5Å; K317-A327 VanDerWaalsContact CB-CB 3.5Å; K317-A327 HydrophobicContact CD-CB 4.37Å; K317-A327 HydrophobicContact CG-CB 4.41Å; K317-F328 CarbonylContact C-O 3.57Å; K317-F328 VanDerWaalsContact C-O 3.23Å; K317-F328 VanDerWaalsContact CA-O 3.29Å; K317-F328 WeakPolarHBondContact CA-O 3.36Å
318P76.1Confident70.8Confident70 Ų7070.3 Ų70.346%0.45539%0.394SS..  trans-65.6-10.4-174-22.535.2000115.2
319Y77.3Confident71.1Confident76 Ų7670.8 Ų70.830%0.29840%0.397SS..EExtended strand (participates in β ladder)trans-11386.9-172.9-52.5-68.4000111.1K317 A327 F328 S329 K331K317-Y319 PolarHBondContact O-N 3.41Å; Y319-A327 CarbonylContact O-C 3.53Å; Y319-A327 WeakPolarHBondContact O-CA 3.49Å; Y319-F328 WeakPolarHBondContact CD2-O 3.48Å; Y319-F328 PolarHBondContact N-O 3.37Å; Y319-F328 VanDerWaalsContact N-O 3.09Å; Y319-F328 PolarHBondContact O-N 2.83Å; Y319-S329 WeakPolarHBondContact CE2-O 3.48Å; Y319-K331 HydrophobicContact CD1-CB 3.91Å; Y319-K331 HydrophobicContact CD1-CG 4.34Å; Y319-K331 HydrophobicContact CD2-CB 4.31Å; Y319-K331 HydrophobicContact CE1-CB 3.93Å; Y319-K331 HydrophobicContact CE1-CD 4.46Å; Y319-K331 HydrophobicContact CE2-CB 4.3Å; Y319-K331 HydrophobicContact CG-CB 4.1Å
320G66.5Low71Confident47 Ų4773 Ų7349%0.48541%0.408SS..EExtended strand (participates in β ladder)trans-75.4146.317700000114.3L334G320-L334 WeakPolarHBondContact O-CD2 3.45Å
321C74.9Confident71.2Confident2 Ų274.6 Ų74.61%0.01442%0.417CS..  trans-100.2108.6169.5-173.60000109.8E323 C324 G325 R326 L334C321-E323 VanDerWaalsContact C-N 3.27Å; C321-E323 PolarHBondContact O-N 3Å; C321-C324 PolarHBondContact O-N 3.28Å; C321-C324 VanDerWaalsContact SG-SG 3.69Å; C321-G325 WeakPolarHBondContact O-CA 3.25Å; C321-G325 PolarHBondContact O-N 3.15Å; C321-R326 WeakPolarHBondContact CB-O 2.99Å; C321-R326 PolarHBondContact N-O 2.92Å; C321-L334 HydrophobicContact CB-CD1 3.6Å
322S72Confident71Confident115 Ų11574.4 Ų74.480%0.80443%0.425SS*.THydrogen-bonded Turntrans-54.1-39.6179.745.40000113.5C324S322-C324 VanDerWaalsContact C-N 3.29Å; S322-C324 PolarHBondContact O-N 2.92Å
323E66.3Low71.4Confident109 Ų10973.1 Ų73.151%0.50941%0.414SS..THydrogen-bonded Turntrans-70.1-16.1-175.4-60.9168114.400114.9C321 H341C321-E323 VanDerWaalsContact C-N 3.27Å; C321-E323 PolarHBondContact O-N 3Å; E323-H341 IonicContact OE2-CD2 3.99Å; E323-H341 PolarHBondContact OE2-CD2 3.38Å; E323-H341 IonicContact OE2-CG 3.55Å
324C65.7Low71.8Confident56 Ų5669.5 Ų69.538%0.37840%0.398SS..THydrogen-bonded Turntrans-154.312.2-175.371.20000116.1C321 S322 R326 H337 H341C321-C324 PolarHBondContact O-N 3.28Å; C321-C324 VanDerWaalsContact SG-SG 3.69Å; S322-C324 VanDerWaalsContact C-N 3.29Å; S322-C324 PolarHBondContact O-N 2.92Å; C324-R326 PolarHBondContact O-N 3.12Å; C324-H337 PolarHBondContact SG-NE2 3.14Å; C324-H341 PolarHBondContact SG-NE2 3.21Å; C324-H341 VanDerWaalsContact SG-NE2 3.35Å
325G68.4Low72.2Confident70 Ų7070 Ų7072%0.72240%0.398SS*.  trans67.1-1178.700000116.1C321 A327C321-G325 WeakPolarHBondContact O-CA 3.25Å; C321-G325 PolarHBondContact O-N 3.15Å; G325-A327 PolarHBondContact O-N 3.23Å
326R65.9Low72.5Confident162 Ų16270.2 Ų70.261%0.61139%0.391SS*.  trans-75.1123.2-178.7-72.8-174.6169.2-160.3-3.1111.6C321 C324 F328C321-R326 WeakPolarHBondContact CB-O 2.99Å; C321-R326 PolarHBondContact N-O 2.92Å; C324-R326 PolarHBondContact O-N 3.12Å; R326-F328 HydrophobicContact CB-CE2 3.94Å; R326-F328 HydrophobicContact CB-CZ 4.09Å; R326-F328 VanDerWaalsContact O-CE2 3.32Å; R326-F328 WeakPolarHBondContact O-CE2 3.33Å
327A71.7Confident72.8Confident40 Ų4067.2 Ų67.233%0.33138%0.377SS..EExtended strand (participates in β ladder)trans-106.8148.3178.700000112.7K317 Y319 G325K317-A327 HydrophobicContact CB-CB 3.5Å; K317-A327 VanDerWaalsContact CB-CB 3.5Å; K317-A327 HydrophobicContact CD-CB 4.37Å; K317-A327 HydrophobicContact CG-CB 4.41Å; Y319-A327 CarbonylContact O-C 3.53Å; Y319-A327 WeakPolarHBondContact O-CA 3.49Å; G325-A327 PolarHBondContact O-N 3.23Å
328F76.8Confident72.7Confident47 Ų4764.3 Ų64.321%0.20637%0.365CS..EExtended strand (participates in β ladder)trans-128.3149.7-174.9-58.8-91.1000112K317 Y319 R326 E330 N333 L334 H337K317-F328 CarbonylContact C-O 3.57Å; K317-F328 VanDerWaalsContact C-O 3.23Å; K317-F328 VanDerWaalsContact CA-O 3.29Å; K317-F328 WeakPolarHBondContact CA-O 3.36Å; Y319-F328 WeakPolarHBondContact CD2-O 3.48Å; Y319-F328 PolarHBondContact N-O 3.37Å; Y319-F328 VanDerWaalsContact N-O 3.09Å; Y319-F328 PolarHBondContact O-N 2.83Å; R326-F328 HydrophobicContact CB-CE2 3.94Å; R326-F328 HydrophobicContact CB-CZ 4.09Å; R326-F328 VanDerWaalsContact O-CE2 3.32Å; R326-F328 WeakPolarHBondContact O-CE2 3.33Å; F328-E330 VanDerWaalsContact C-N 3.34Å; F328-N333 HydrophobicContact CB-CB 4.25Å; F328-N333 HydrophobicContact CD1-CB 3.93Å; F328-N333 HydrophobicContact CG-CB 4.32Å; F328-L334 HydrophobicContact CB-CB 4.46Å; F328-L334 HydrophobicContact CD2-CB 3.98Å; F328-L334 HydrophobicContact CD2-CD1 3.97Å; F328-L334 HydrophobicContact CE2-CD1 4.15Å; F328-L334 HydrophobicContact CG-CB 4.42Å; F328-H337 HydrophobicContact CE1-CB 4.17Å; F328-H337 HydrophobicContact CE2-CB 3.91Å; F328-H337 AromaticContact CE2-CD2 3.34Å; F328-H337 WeakPolarHBondContact CE2-CD2 3.43Å; F328-H337 AromaticContact CE2-CG 3.76Å; F328-H337 HydrophobicContact CZ-CB 3.55Å; F328-H337 AromaticContact CZ-CD2 3.36Å; F328-H337 WeakPolarHBondContact CZ-CD2 3.38Å; F328-H337 AromaticContact CZ-CG 3.36Å
329S73Confident73Confident31 Ų3163.3 Ų63.322%0.21735%0.352CS..SBendtrans-76.8-17.2176.8530000114.1R311 Y319R311-S329 PolarHBondContact NH1-O 3.31Å; Y319-S329 WeakPolarHBondContact CE2-O 3.48Å
330E72.9Confident72.7Confident72 Ų7265.2 Ų65.234%0.33637%0.366SS..SBendtrans-132.6138.7176.6-52.5-177.5159.600112.4S308 F328 S332 N333 L334S308-E330 VanDerWaalsContact OG-CG 3.3Å; S308-E330 WeakPolarHBondContact OG-CG 3.49Å; S308-E330 PolarHBondContact OG-OE1 3.24Å; F328-E330 VanDerWaalsContact C-N 3.34Å; E330-S332 WeakPolarHBondContact CB-OG 3.41Å; E330-S332 PolarHBondContact O-N 2.81Å; E330-S332 PolarHBondContact OE2-OG 3.28Å; E330-N333 PolarHBondContact O-N 3.3Å; E330-N333 PolarHBondContact OE2-ND2 2.99Å; E330-L334 PolarHBondContact O-N 3.01Å
331K73Confident72.9Confident135 Ų13566.5 Ų66.559%0.58736%0.36SS*.Hα-helixtrans-61-31.3176.4-172.1169.1-178.4169.10113Y319 N333 L334 I335Y319-K331 HydrophobicContact CD1-CB 3.91Å; Y319-K331 HydrophobicContact CD1-CG 4.34Å; Y319-K331 HydrophobicContact CD2-CB 4.31Å; Y319-K331 HydrophobicContact CE1-CB 3.93Å; Y319-K331 HydrophobicContact CE1-CD 4.46Å; Y319-K331 HydrophobicContact CE2-CB 4.3Å; Y319-K331 HydrophobicContact CG-CB 4.1Å; K331-N333 VanDerWaalsContact C-N 3.27Å; K331-N333 PolarHBondContact O-N 3.24Å; K331-L334 PolarHBondContact O-N 2.87Å; K331-I335 HydrophobicContact CG-CD1 4.09Å; K331-I335 WeakPolarHBondContact O-CG1 3.27Å; K331-I335 PolarHBondContact O-N 3.26Å
332S72.5Confident72.7Confident52 Ų5270.1 Ų70.136%0.36438%0.382SS..Hα-helixtrans-53.4-41.3169.949.20000112.6E330 N336E330-S332 WeakPolarHBondContact CB-OG 3.41Å; E330-S332 PolarHBondContact O-N 2.81Å; E330-S332 PolarHBondContact OE2-OG 3.28Å; S332-N336 WeakPolarHBondContact O-CB 3.44Å; S332-N336 PolarHBondContact O-N 3.05Å; S332-N336 VanDerWaalsContact O-N 3.11Å; S332-N336 PolarHBondContact O-ND2 3.12Å
333N77.1Confident72.7Confident57 Ų5766.6 Ų66.631%0.30536%0.364SS..Hα-helixtrans-81.7-33.3-175.8-67.6-48.2000111.8F328 E330 K331 N336 H337F328-N333 HydrophobicContact CB-CB 4.25Å; F328-N333 HydrophobicContact CD1-CB 3.93Å; F328-N333 HydrophobicContact CG-CB 4.32Å; E330-N333 PolarHBondContact O-N 3.3Å; E330-N333 PolarHBondContact OE2-ND2 2.99Å; K331-N333 VanDerWaalsContact C-N 3.27Å; K331-N333 PolarHBondContact O-N 3.24Å; N333-N336 CarbonylContact O-C 3.56Å; N333-N336 PolarHBondContact O-N 2.92Å; N333-H337 VanDerWaalsContact O-CB 3.32Å; N333-H337 WeakPolarHBondContact O-CB 3.41Å; N333-H337 PolarHBondContact O-N 3.15Å
334L77.6Confident73Confident19 Ų1966.1 Ų66.110%0.09936%0.362CS..Hα-helixtrans-60.4-50.8168.1175.161.1000111.5G320 C321 F328 E330 K331 N336 H337 Q338G320-L334 WeakPolarHBondContact O-CD2 3.45Å; C321-L334 HydrophobicContact CB-CD1 3.6Å; F328-L334 HydrophobicContact CB-CB 4.46Å; F328-L334 HydrophobicContact CD2-CB 3.98Å; F328-L334 HydrophobicContact CD2-CD1 3.97Å; F328-L334 HydrophobicContact CE2-CD1 4.15Å; F328-L334 HydrophobicContact CG-CB 4.42Å; E330-L334 PolarHBondContact O-N 3.01Å; K331-L334 PolarHBondContact O-N 2.87Å; L334-N336 VanDerWaalsContact C-N 3.32Å; L334-N336 PolarHBondContact O-N 2.97Å; L334-H337 CarbonylContact O-C 3.56Å; L334-H337 WeakPolarHBondContact O-CA 3.37Å; L334-H337 WeakPolarHBondContact O-CB 3.45Å; L334-H337 PolarHBondContact O-N 2.95Å; L334-Q338 HydrophobicContact CD1-CG 4.04Å; L334-Q338 HydrophobicContact CG-CG 4.42Å; L334-Q338 WeakPolarHBondContact O-CG 3.47Å; L334-Q338 PolarHBondContact O-N 3.14Å
335I76.7Confident73.7Confident72 Ų7269.6 Ų69.637%0.36937%0.37SS..Hα-helixtrans-60.6-42.2178.8-66.7164.9000111K331 H337K331-I335 HydrophobicContact CG-CD1 4.09Å; K331-I335 WeakPolarHBondContact O-CG1 3.27Å; K331-I335 PolarHBondContact O-N 3.26Å; I335-H337 PolarHBondContact O-N 2.65Å
336N73.7Confident74.3Confident40 Ų4069.7 Ų69.721%0.21436%0.359CS..Hα-helixtrans-71.6-5.7174.5-77.8-60.7000114.3S332 N333 L334 R339S332-N336 WeakPolarHBondContact O-CB 3.44Å; S332-N336 PolarHBondContact O-N 3.05Å; S332-N336 VanDerWaalsContact O-N 3.11Å; S332-N336 PolarHBondContact O-ND2 3.12Å; N333-N336 CarbonylContact O-C 3.56Å; N333-N336 PolarHBondContact O-N 2.92Å; L334-N336 VanDerWaalsContact C-N 3.32Å; L334-N336 PolarHBondContact O-N 2.97Å; N336-R339 PolarHBondContact OD1-NH1 3.13Å
337H76.2Confident75.1Confident14 Ų1464.8 Ų64.87%0.06534%0.342CS..Hα-helixtrans-99.1-41.3173.6174.551.5000111.9C324 F328 N333 L334 I335 R339 I340 H341C324-H337 PolarHBondContact SG-NE2 3.14Å; F328-H337 HydrophobicContact CE1-CB 4.17Å; F328-H337 HydrophobicContact CE2-CB 3.91Å; F328-H337 AromaticContact CE2-CD2 3.34Å; F328-H337 WeakPolarHBondContact CE2-CD2 3.43Å; F328-H337 AromaticContact CE2-CG 3.76Å; F328-H337 HydrophobicContact CZ-CB 3.55Å; F328-H337 AromaticContact CZ-CD2 3.36Å; F328-H337 WeakPolarHBondContact CZ-CD2 3.38Å; F328-H337 AromaticContact CZ-CG 3.36Å; N333-H337 VanDerWaalsContact O-CB 3.32Å; N333-H337 WeakPolarHBondContact O-CB 3.41Å; N333-H337 PolarHBondContact O-N 3.15Å; L334-H337 CarbonylContact O-C 3.56Å; L334-H337 WeakPolarHBondContact O-CA 3.37Å; L334-H337 WeakPolarHBondContact O-CB 3.45Å; L334-H337 PolarHBondContact O-N 2.95Å; I335-H337 PolarHBondContact O-N 2.65Å; H337-R339 PolarHBondContact O-N 3.09Å; H337-I340 WeakPolarHBondContact O-CB 3.46Å; H337-I340 WeakPolarHBondContact O-CG1 3.44Å; H337-I340 PolarHBondContact O-N 2.79Å; H337-H341 AromaticContact CD2-NE2 3.98Å; H337-H341 AromaticContact CE1-CE1 3.84Å; H337-H341 AromaticContact CE1-NE2 3.54Å; H337-H341 AromaticContact NE2-CE1 3.93Å; H337-H341 AromaticContact NE2-NE2 3.26Å; H337-H341 PolarHBondContact NE2-NE2 3.22Å
338Q73.6Confident75.1Confident65 Ų6568.7 Ų68.730%0.30435%0.353SS..Hα-helixtrans-56.5-33.4177.3-71.4170.2-62.800112.4L334 I340 H341 T342L334-Q338 HydrophobicContact CD1-CG 4.04Å; L334-Q338 HydrophobicContact CG-CG 4.42Å; L334-Q338 WeakPolarHBondContact O-CG 3.47Å; L334-Q338 PolarHBondContact O-N 3.14Å; Q338-I340 PolarHBondContact O-N 2.91Å; Q338-H341 PolarHBondContact O-N 3.38Å; Q338-T342 PolarHBondContact O-N 2.84Å; Q338-T342 PolarHBondContact O-OG1 2.95Å
339R81.1Confident75.3Confident48 Ų4866.7 Ų66.718%0.18135%0.345CS..THydrogen-bonded Turntrans-59.1-10.5170.7-63.5-166.8-176.2125.813.8115.7N336 H337 G343 E344 S357N336-R339 PolarHBondContact OD1-NH1 3.13Å; H337-R339 PolarHBondContact O-N 3.09Å; R339-G343 CarbonylContact O-C 3.56Å; R339-G343 WeakPolarHBondContact O-CA 3.49Å; R339-G343 PolarHBondContact O-N 3.22Å; R339-E344 HydrophobicContact CB-CB 4.16Å; R339-E344 HydrophobicContact CG-CB 3.84Å; R339-E344 IonicContact NE-OE2 3.78Å; R339-S357 PolarHBondContact NH1-O 3.33Å
340I71.1Confident75.5Confident116 Ų11677 Ų7760%0.59538%0.379SS*.THydrogen-bonded Turntrans-80.1-33.9171.9-61.4176.1000110.4H337 Q338H337-I340 WeakPolarHBondContact O-CB 3.46Å; H337-I340 WeakPolarHBondContact O-CG1 3.44Å; H337-I340 PolarHBondContact O-N 2.79Å; Q338-I340 PolarHBondContact O-N 2.91Å
341H70Confident75.6Confident74 Ų7478.9 Ų78.934%0.34339%0.388SS..THydrogen-bonded Turntrans-85.3-48.5179.9-50.4-48.5000111E323 C324 H337 Q338 G343E323-H341 IonicContact OE2-CD2 3.99Å; E323-H341 PolarHBondContact OE2-CD2 3.38Å; E323-H341 IonicContact OE2-CG 3.55Å; C324-H341 PolarHBondContact SG-NE2 3.21Å; C324-H341 VanDerWaalsContact SG-NE2 3.35Å; H337-H341 AromaticContact CD2-NE2 3.98Å; H337-H341 AromaticContact CE1-CE1 3.84Å; H337-H341 AromaticContact CE1-NE2 3.54Å; H337-H341 AromaticContact NE2-CE1 3.93Å; H337-H341 AromaticContact NE2-NE2 3.26Å; H337-H341 PolarHBondContact NE2-NE2 3.22Å; Q338-H341 PolarHBondContact O-N 3.38Å; H341-G343 PolarHBondContact O-N 2.97Å
342T71Confident75.7Confident78 Ų7874.9 Ų74.948%0.47938%0.376SS..SBendtrans-72-12.1176.167.90000113.7Q338 E344Q338-T342 PolarHBondContact O-N 2.84Å; Q338-T342 PolarHBondContact O-OG1 2.95Å; T342-E344 PolarHBondContact O-N 3.05Å; T342-E344 VanDerWaalsContact O-N 3.14Å; T342-E344 WeakPolarHBondContact OG1-CG 3.35Å
343G72.4Confident75.8Confident42 Ų4274.7 Ų74.743%0.43338%0.382SS..  trans70.40.6-177.900000115.3R339 H341 K345R339-G343 CarbonylContact O-C 3.56Å; R339-G343 WeakPolarHBondContact O-CA 3.49Å; R339-G343 PolarHBondContact O-N 3.22Å; H341-G343 PolarHBondContact O-N 2.97Å; G343-K345 PolarHBondContact O-N 3.29Å
344E73.6Confident75.6Confident98 Ų9877.4 Ų77.446%0.45839%0.392SS..  trans-52.2129.4-176.3-88.3178.6-147.700113.9R339 T342 S357R339-E344 HydrophobicContact CB-CB 4.16Å; R339-E344 HydrophobicContact CG-CB 3.84Å; R339-E344 IonicContact NE-OE2 3.78Å; T342-E344 PolarHBondContact O-N 3.05Å; T342-E344 VanDerWaalsContact O-N 3.14Å; T342-E344 WeakPolarHBondContact OG1-CG 3.35Å; E344-S357 WeakPolarHBondContact O-CB 3.48Å
345K79.9Confident75.7Confident129 Ų12978.3 Ų78.356%0.56140%0.401SS*.  trans-131.774.5178.1-71.9156179.6174.10111.5G343 F347 A355 F356G343-K345 PolarHBondContact O-N 3.29Å; K345-F347 PolarHBondContact O-N 3.42Å; K345-A355 HydrophobicContact CB-CB 3.52Å; K345-A355 HydrophobicContact CD-CB 4.21Å; K345-A355 WeakPolarHBondContact CD-O 3.41Å; K345-A355 HydrophobicContact CG-CB 4.41Å; K345-F356 CarbonylContact C-O 3.52Å; K345-F356 VanDerWaalsContact CA-O 3.23Å; K345-F356 WeakPolarHBondContact CA-O 3.3Å
346P80.1Confident75.9Confident73 Ų7377 Ų7747%0.47439%0.393SS..  trans-701.5-172.1-20.134.5000115.9
347F82.3Confident76.1Confident58 Ų5876.3 Ų76.325%0.25439%0.391SS..EExtended strand (participates in β ladder)trans-122.190.1-173.6-55.5-75.1000110.5K345 F356 R358 K359 L362K345-F347 PolarHBondContact O-N 3.42Å; F347-F356 HydrophobicContact CB-CB 4.41Å; F347-F356 WeakPolarHBondContact CB-O 3.2Å; F347-F356 WeakPolarHBondContact CD2-O 3.37Å; F347-F356 PolarHBondContact N-O 3.38Å; F347-F356 VanDerWaalsContact N-O 3.1Å; F347-F356 PolarHBondContact O-N 2.73Å; F347-R358 VanDerWaalsContact CD2-C 3.41Å; F347-K359 HydrophobicContact CD1-CB 3.8Å; F347-K359 HydrophobicContact CD1-CG 4.23Å; F347-K359 VanDerWaalsContact CD2-N 3.33Å; F347-K359 HydrophobicContact CE1-CB 3.72Å; F347-K359 HydrophobicContact CE1-CG 4.33Å; F347-K359 HydrophobicContact CE2-CB 4.49Å; F347-K359 HydrophobicContact CG-CB 4.24Å; F347-K359 HydrophobicContact CZ-CB 4.08Å; F347-L362 HydrophobicContact CB-CB 4.11Å; F347-L362 HydrophobicContact CB-CD2 3.91Å
348E72.9Confident76.1Confident122 Ų12280.3 Ų80.357%0.5741%0.406SS*.EExtended strand (participates in β ladder)trans-90.5140.9-178.6-165.8-179.3165.600113.7G353 A355E348-G353 WeakPolarHBondContact OE1-CA 3.5Å; E348-A355 HydrophobicContact CB-CB 4.44Å; E348-A355 HydrophobicContact CG-CB 4.42Å
349C81.1Confident76.1Confident5 Ų584.1 Ų84.13%0.03442%0.421CS..EExtended strand (participates in β ladder)trans-88.7103.8171.8-170.20000111E351 C352 G353 K354 F356 L362 H369C349-E351 PolarHBondContact O-N 2.78Å; C349-E351 VanDerWaalsContact O-N 3.07Å; C349-C352 PolarHBondContact O-N 2.62Å; C349-G353 PolarHBondContact O-N 3.4Å; C349-K354 HydrophobicContact CB-CB 4.47Å; C349-K354 WeakPolarHBondContact CB-O 3.4Å; C349-K354 PolarHBondContact N-O 2.96Å; C349-F356 HydrophobicContact CB-CE2 4.49Å; C349-L362 HydrophobicContact CB-CD1 3.54Å; C349-H369 PolarHBondContact SG-NE2 3.44Å; C349-H369 VanDerWaalsContact SG-NE2 3.41Å
350R76.7Confident75.7Confident249 Ų24985.4 Ų85.494%0.9444%0.438SS*.THydrogen-bonded Turntrans-55.3-26-179.5-68.2-176.2174.8-173.8-3.5114.5
351E75.4Confident75.9Confident111 Ų11183.5 Ų83.552%0.51943%0.427SS..THydrogen-bonded Turntrans-76.9-17.8-179.8-59176.3123.500114C349 H366 H369C349-E351 PolarHBondContact O-N 2.78Å; C349-E351 VanDerWaalsContact O-N 3.07Å; E351-H366 IonicContact OE1-NE2 3.77Å; E351-H366 IonicContact OE2-CD2 3.39Å; E351-H366 PolarHBondContact OE2-CD2 2.86Å; E351-H366 IonicContact OE2-NE2 3.54Å; E351-H369 WeakPolarHBondContact OE2-CB 3.36Å; E351-H369 IonicContact OE2-CD2 3.96Å; E351-H369 PolarHBondContact OE2-CD2 3.47Å; E351-H369 IonicContact OE2-CG 3.89Å; E351-H369 IonicContact OE2-NE2 3.36Å
352C74.4Confident76.4Confident50 Ų5081.7 Ų81.734%0.33842%0.419SS..THydrogen-bonded Turntrans-155.314.7-174.977.40000116.2C349 K354 H365 H369C349-C352 PolarHBondContact O-N 2.62Å; C352-K354 PolarHBondContact O-N 3.14Å; C352-H365 PolarHBondContact SG-NE2 3.33Å; C352-H369 VanDerWaalsContact SG-CE1 3.54Å; C352-H369 PolarHBondContact SG-NE2 3.41Å
353G74.8Confident76.7Confident48 Ų4881.5 Ų81.550%0.49542%0.418SS..THydrogen-bonded Turntrans63.911.3178.200000116E348 C349 A355E348-G353 WeakPolarHBondContact OE1-CA 3.5Å; C349-G353 PolarHBondContact O-N 3.4Å; G353-A355 PolarHBondContact O-N 3.35Å
354K72.7Confident76.7Confident115 Ų11581 Ų8150%0.541%0.406SS..EExtended strand (participates in β ladder)trans-84.1118.1-177.3-74.3176.5-171.4157.90110.5C349 C352 F356C349-K354 HydrophobicContact CB-CB 4.47Å; C349-K354 WeakPolarHBondContact CB-O 3.4Å; C349-K354 PolarHBondContact N-O 2.96Å; C352-K354 PolarHBondContact O-N 3.14Å; K354-F356 HydrophobicContact CB-CE2 3.79Å; K354-F356 HydrophobicContact CB-CZ 4.04Å; K354-F356 WeakPolarHBondContact O-CD2 3.46Å; K354-F356 WeakPolarHBondContact O-CE2 3.49Å
355A80.1Confident76.9Confident37 Ų3777.3 Ų77.331%0.30639%0.389SS..EExtended strand (participates in β ladder)trans-98.8139.4179.900000112.8K345 E348 G353K345-A355 HydrophobicContact CB-CB 3.52Å; K345-A355 HydrophobicContact CD-CB 4.21Å; K345-A355 WeakPolarHBondContact CD-O 3.41Å; K345-A355 HydrophobicContact CG-CB 4.41Å; E348-A355 HydrophobicContact CB-CB 4.44Å; E348-A355 HydrophobicContact CG-CB 4.42Å; G353-A355 PolarHBondContact O-N 3.35Å
356F81.8Confident76.6Confident45 Ų4575.4 Ų75.420%0.19738%0.382CS..EExtended strand (participates in β ladder)trans-124.4151.4-177-60.2-90.6000111.7K345 F347 C349 K354 Q361 L362 H365K345-F356 CarbonylContact C-O 3.52Å; K345-F356 VanDerWaalsContact CA-O 3.23Å; K345-F356 WeakPolarHBondContact CA-O 3.3Å; F347-F356 HydrophobicContact CB-CB 4.41Å; F347-F356 WeakPolarHBondContact CB-O 3.2Å; F347-F356 WeakPolarHBondContact CD2-O 3.37Å; F347-F356 PolarHBondContact N-O 3.38Å; F347-F356 VanDerWaalsContact N-O 3.1Å; F347-F356 PolarHBondContact O-N 2.73Å; C349-F356 HydrophobicContact CB-CE2 4.49Å; K354-F356 HydrophobicContact CB-CE2 3.79Å; K354-F356 HydrophobicContact CB-CZ 4.04Å; K354-F356 WeakPolarHBondContact O-CD2 3.46Å; K354-F356 WeakPolarHBondContact O-CE2 3.49Å; F356-Q361 HydrophobicContact CB-CB 4.04Å; F356-Q361 HydrophobicContact CD1-CB 3.75Å; F356-Q361 HydrophobicContact CG-CB 4.12Å; F356-L362 HydrophobicContact CD2-CB 4.11Å; F356-L362 HydrophobicContact CD2-CD1 4.05Å; F356-L362 HydrophobicContact CE2-CD1 4.27Å; F356-L362 HydrophobicContact CG-CB 4.5Å; F356-H365 HydrophobicContact CE1-CB 4.11Å; F356-H365 HydrophobicContact CE2-CB 3.9Å; F356-H365 AromaticContact CE2-CD2 3.3Å; F356-H365 WeakPolarHBondContact CE2-CD2 3.27Å; F356-H365 AromaticContact CE2-CG 3.76Å; F356-H365 HydrophobicContact CZ-CB 3.53Å; F356-H365 AromaticContact CZ-CD2 3.31Å; F356-H365 WeakPolarHBondContact CZ-CD2 3.42Å; F356-H365 AromaticContact CZ-CG 3.36Å
357S76.7Confident76.5Confident25 Ų2575.2 Ų75.218%0.17537%0.372CS..SBendtrans-85.7-8.7179.961.30000113.9R339 E344R339-S357 PolarHBondContact NH1-O 3.33Å; E344-S357 WeakPolarHBondContact O-CB 3.48Å
358R75.6Confident76Confident98 Ų9875.4 Ų75.437%0.3738%0.378SS..SBendtrans-137.9135.6177-56.5-177.1-177.1-168-1.5111.9F347 S360 Q361 L362F347-R358 VanDerWaalsContact CD2-C 3.41Å; R358-S360 PolarHBondContact O-N 2.94Å; R358-S360 VanDerWaalsContact O-N 3.16Å; R358-Q361 HydrophobicContact CB-CG 4.21Å; R358-Q361 WeakPolarHBondContact O-CB 3.47Å; R358-Q361 PolarHBondContact O-N 2.81Å; R358-L362 PolarHBondContact O-N 2.89Å
359K74.1Confident76Confident145 Ų14573.1 Ų73.163%0.6337%0.367SS*.Hα-helixtrans-55.1-34.3177.7-170.7171.7-180174.60113.5F347 Q361 L362 V363F347-K359 HydrophobicContact CD1-CB 3.8Å; F347-K359 HydrophobicContact CD1-CG 4.23Å; F347-K359 VanDerWaalsContact CD2-N 3.33Å; F347-K359 HydrophobicContact CE1-CB 3.72Å; F347-K359 HydrophobicContact CE1-CG 4.33Å; F347-K359 HydrophobicContact CE2-CB 4.49Å; F347-K359 HydrophobicContact CG-CB 4.24Å; F347-K359 HydrophobicContact CZ-CB 4.08Å; K359-Q361 VanDerWaalsContact C-N 3.32Å; K359-Q361 PolarHBondContact O-N 3.46Å; K359-L362 PolarHBondContact O-N 3.04Å; K359-V363 WeakPolarHBondContact O-CG2 3.34Å; K359-V363 PolarHBondContact O-N 3.43Å
360S72.9Confident75.4Confident76 Ų7676.5 Ų76.553%0.53139%0.388SS..Hα-helixtrans-63.1-35.2177500000113.3R358 V363 T364R358-S360 PolarHBondContact O-N 2.94Å; R358-S360 VanDerWaalsContact O-N 3.16Å; S360-V363 PolarHBondContact O-N 3.19Å; S360-T364 PolarHBondContact O-N 3.2Å; S360-T364 PolarHBondContact O-OG1 3Å
361Q75.9Confident75Confident76 Ų7666.8 Ų66.836%0.35537%0.365SS..Hα-helixtrans-71.8-35.9177.2-64.4168.6-25.500111.7F356 R358 K359 T364 H365F356-Q361 HydrophobicContact CB-CB 4.04Å; F356-Q361 HydrophobicContact CD1-CB 3.75Å; F356-Q361 HydrophobicContact CG-CB 4.12Å; R358-Q361 HydrophobicContact CB-CG 4.21Å; R358-Q361 WeakPolarHBondContact O-CB 3.47Å; R358-Q361 PolarHBondContact O-N 2.81Å; K359-Q361 VanDerWaalsContact C-N 3.32Å; K359-Q361 PolarHBondContact O-N 3.46Å; Q361-T364 PolarHBondContact O-N 3.33Å; Q361-T364 PolarHBondContact O-OG1 3.25Å; Q361-H365 VanDerWaalsContact O-CB 3.24Å; Q361-H365 WeakPolarHBondContact O-CB 3.47Å; Q361-H365 PolarHBondContact O-N 3.48Å
362L79.5Confident74.8Confident35 Ų3564.8 Ų64.818%0.18336%0.36CS..Hα-helixtrans-63.6-42170.8175.860.6000111F347 C349 F356 R358 K359 H365 H366F347-L362 HydrophobicContact CB-CB 4.11Å; F347-L362 HydrophobicContact CB-CD2 3.91Å; C349-L362 HydrophobicContact CB-CD1 3.54Å; F356-L362 HydrophobicContact CD2-CB 4.11Å; F356-L362 HydrophobicContact CD2-CD1 4.05Å; F356-L362 HydrophobicContact CE2-CD1 4.27Å; F356-L362 HydrophobicContact CG-CB 4.5Å; R358-L362 PolarHBondContact O-N 2.89Å; K359-L362 PolarHBondContact O-N 3.04Å; L362-H365 PolarHBondContact O-N 2.95Å; L362-H366 WeakPolarHBondContact O-CB 3.42Å; L362-H366 PolarHBondContact O-N 3.41Å
363V77.7Confident74.9Confident74 Ų7467.3 Ų67.345%0.44837%0.366SS..Hα-helixtrans-65.1-40.6177.1171.20000112.2K359 S360K359-V363 WeakPolarHBondContact O-CG2 3.34Å; K359-V363 PolarHBondContact O-N 3.43Å; S360-V363 PolarHBondContact O-N 3.19Å
364T73.1Confident75Confident31 Ų3168.7 Ų68.719%0.1937%0.366CS..Hα-helixtrans-73.5-27.9174.356.30000112.5S360 Q361 R367 E386S360-T364 PolarHBondContact O-N 3.2Å; S360-T364 PolarHBondContact O-OG1 3Å; Q361-T364 PolarHBondContact O-N 3.33Å; Q361-T364 PolarHBondContact O-OG1 3.25Å; T364-R367 WeakPolarHBondContact O-CB 3.44Å; T364-E386 HydrophobicContact CG2-CG 3.96Å
365H77.8Confident75.4Confident22 Ų2266 Ų6610%0.10235%0.354CS..Hα-helixtrans-70.6-40.2172.6179.641.8000113.4C352 F356 Q361 L362 R367 T368 H369C352-H365 PolarHBondContact SG-NE2 3.33Å; F356-H365 HydrophobicContact CE1-CB 4.11Å; F356-H365 HydrophobicContact CE2-CB 3.9Å; F356-H365 AromaticContact CE2-CD2 3.3Å; F356-H365 WeakPolarHBondContact CE2-CD2 3.27Å; F356-H365 AromaticContact CE2-CG 3.76Å; F356-H365 HydrophobicContact CZ-CB 3.53Å; F356-H365 AromaticContact CZ-CD2 3.31Å; F356-H365 WeakPolarHBondContact CZ-CD2 3.42Å; F356-H365 AromaticContact CZ-CG 3.36Å; Q361-H365 VanDerWaalsContact O-CB 3.24Å; Q361-H365 WeakPolarHBondContact O-CB 3.47Å; Q361-H365 PolarHBondContact O-N 3.48Å; L362-H365 PolarHBondContact O-N 2.95Å; H365-R367 PolarHBondContact O-N 2.88Å; H365-R367 VanDerWaalsContact O-N 3.14Å; H365-T368 PolarHBondContact CE1-OG1 3.33Å; H365-T368 VanDerWaalsContact CE1-OG1 3.24Å; H365-T368 PolarHBondContact ND1-OG1 2.74Å; H365-T368 WeakPolarHBondContact O-CA 3.32Å; H365-T368 VanDerWaalsContact O-CB 3.31Å; H365-T368 WeakPolarHBondContact O-CB 3.48Å; H365-T368 PolarHBondContact O-N 3.18Å; H365-T368 PolarHBondContact O-OG1 2.91Å; H365-H369 AromaticContact CD2-NE2 3.98Å; H365-H369 AromaticContact CE1-CE1 3.87Å; H365-H369 AromaticContact CE1-NE2 3.5Å; H365-H369 PolarHBondContact CE1-NE2 3.47Å; H365-H369 AromaticContact NE2-CE1 3.88Å; H365-H369 AromaticContact NE2-NE2 3.2Å; H365-H369 PolarHBondContact NE2-NE2 3.03Å; H365-H369 VanDerWaalsContact NE2-NE2 3.2Å
366H72.9Confident75.3Confident89 Ų8966.4 Ų66.441%0.41236%0.362SS..Hα-helixtrans-59.5-26.3178.4-172.8-163.6000112.5E351 L362 T368 H369 T370E351-H366 IonicContact OE1-NE2 3.77Å; E351-H366 IonicContact OE2-CD2 3.39Å; E351-H366 PolarHBondContact OE2-CD2 2.86Å; E351-H366 IonicContact OE2-NE2 3.54Å; L362-H366 WeakPolarHBondContact O-CB 3.42Å; L362-H366 PolarHBondContact O-N 3.41Å; H366-T368 PolarHBondContact O-N 3.18Å; H366-H369 PolarHBondContact O-N 2.88Å; H366-T370 PolarHBondContact O-N 2.85Å; H366-T370 PolarHBondContact O-OG1 2.89Å
367R78.9Confident75.4Confident68 Ų6865 Ų6526%0.25736%0.358SS..THydrogen-bonded Turntrans-61.4-24.9169.5-62.1-178.9-179.81592.8113.9T364 H365 T370 G371 T372 F385T364-R367 WeakPolarHBondContact O-CB 3.44Å; H365-R367 PolarHBondContact O-N 2.88Å; H365-R367 VanDerWaalsContact O-N 3.14Å; R367-T370 WeakPolarHBondContact CA-OG1 3.36Å; R367-G371 CarbonylContact O-C 3.54Å; R367-G371 WeakPolarHBondContact O-CA 3.29Å; R367-G371 PolarHBondContact O-N 3.4Å; R367-G371 VanDerWaalsContact O-N 3.07Å; R367-T372 PolarHBondContact O-N 3.49Å; R367-F385 HydrophobicContact CB-CD1 3.69Å; R367-F385 HydrophobicContact CB-CE1 4.23Å; R367-F385 PolarHBondContact NH1-O 2.87Å; R367-F385 VanDerWaalsContact O-CE1 3.32Å; R367-F385 WeakPolarHBondContact O-CE1 3.31Å
368T71.9Confident75.5Confident63 Ų6368.5 Ų68.539%0.38738%0.382SS..THydrogen-bonded Turntrans-76.8-20.9178.3710000113.4H365 H366 F385H365-T368 PolarHBondContact CE1-OG1 3.33Å; H365-T368 VanDerWaalsContact CE1-OG1 3.24Å; H365-T368 PolarHBondContact ND1-OG1 2.74Å; H365-T368 WeakPolarHBondContact O-CA 3.32Å; H365-T368 VanDerWaalsContact O-CB 3.31Å; H365-T368 WeakPolarHBondContact O-CB 3.48Å; H365-T368 PolarHBondContact O-N 3.18Å; H365-T368 PolarHBondContact O-OG1 2.91Å; H366-T368 PolarHBondContact O-N 3.18Å; T368-F385 HydrophobicContact CG2-CD1 4.44Å; T368-F385 HydrophobicContact CG2-CD2 4.18Å; T368-F385 HydrophobicContact CG2-CE1 4.19Å; T368-F385 HydrophobicContact CG2-CE2 3.91Å; T368-F385 HydrophobicContact CG2-CG 4.43Å; T368-F385 HydrophobicContact CG2-CZ 3.9Å
369H71.6Confident75.5Confident73 Ų7368 Ų6834%0.33839%0.387SS..THydrogen-bonded Turntrans-87.3-48.5173.6-59.7-54.2000111.1C349 E351 C352 H365 H366 G371C349-H369 PolarHBondContact SG-NE2 3.44Å; C349-H369 VanDerWaalsContact SG-NE2 3.41Å; E351-H369 WeakPolarHBondContact OE2-CB 3.36Å; E351-H369 IonicContact OE2-CD2 3.96Å; E351-H369 PolarHBondContact OE2-CD2 3.47Å; E351-H369 IonicContact OE2-CG 3.89Å; E351-H369 IonicContact OE2-NE2 3.36Å; C352-H369 VanDerWaalsContact SG-CE1 3.54Å; C352-H369 PolarHBondContact SG-NE2 3.41Å; H365-H369 AromaticContact CD2-NE2 3.98Å; H365-H369 AromaticContact CE1-CE1 3.87Å; H365-H369 AromaticContact CE1-NE2 3.5Å; H365-H369 PolarHBondContact CE1-NE2 3.47Å; H365-H369 AromaticContact NE2-CE1 3.88Å; H365-H369 AromaticContact NE2-NE2 3.2Å; H365-H369 PolarHBondContact NE2-NE2 3.03Å; H365-H369 VanDerWaalsContact NE2-NE2 3.2Å; H366-H369 PolarHBondContact O-N 2.88Å; H369-G371 PolarHBondContact O-N 3.39Å; H369-G371 VanDerWaalsContact O-N 3.12Å
370T68.8Low75.7Confident76 Ų7662.7 Ų62.747%0.46637%0.368SS..SBendtrans-68.6-5174.256.50000114.3H366 R367 T372H366-T370 PolarHBondContact O-N 2.85Å; H366-T370 PolarHBondContact O-OG1 2.89Å; R367-T370 WeakPolarHBondContact CA-OG1 3.36Å; T370-T372 PolarHBondContact O-N 2.99Å; T370-T372 PolarHBondContact OG1-OG1 3.22Å
371G69.3Low75.8Confident45 Ų4571.7 Ų71.746%0.46439%0.39SS..  trans66.4-4.3-176.200000115.4R367 H369 K373R367-G371 CarbonylContact O-C 3.54Å; R367-G371 WeakPolarHBondContact O-CA 3.29Å; R367-G371 PolarHBondContact O-N 3.4Å; R367-G371 VanDerWaalsContact O-N 3.07Å; H369-G371 PolarHBondContact O-N 3.39Å; H369-G371 VanDerWaalsContact O-N 3.12Å; G371-K373 PolarHBondContact O-N 3.42Å
372T70.8Confident75.8Confident69 Ų6974 Ų7442%0.42340%0.399SS..  trans-65.1121.5-170.552.30000112.1R367 T370 F385R367-T372 PolarHBondContact O-N 3.49Å; T370-T372 PolarHBondContact O-N 2.99Å; T370-T372 PolarHBondContact OG1-OG1 3.22Å; T372-F385 VanDerWaalsContact O-CD1 3.25Å; T372-F385 WeakPolarHBondContact O-CD1 3.48Å; T372-F385 WeakPolarHBondContact O-CE1 3.42Å
373K77.3Confident75.8Confident104 Ų10473.9 Ų73.945%0.45240%0.403SS..  trans-125.581.7-178.2-74.8166.8164.7-164.90110.3G371 F375 A383 F384 F385G371-K373 PolarHBondContact O-N 3.42Å; K373-F375 PolarHBondContact O-N 2.89Å; K373-A383 HydrophobicContact CB-CB 3.59Å; K373-A383 HydrophobicContact CD-CB 4.3Å; K373-A383 WeakPolarHBondContact CD-O 3.47Å; K373-F384 CarbonylContact C-O 3.59Å; K373-F384 WeakPolarHBondContact CA-O 3.27Å; K373-F385 HydrophobicContact CD-CE1 4.26Å; K373-F385 HydrophobicContact CD-CZ 4.29Å; K373-F385 HydrophobicContact CG-CD1 3.76Å; K373-F385 HydrophobicContact CG-CE1 3.46Å; K373-F385 VanDerWaalsContact CG-CE1 3.46Å; K373-F385 HydrophobicContact CG-CG 4.46Å; K373-F385 HydrophobicContact CG-CZ 3.94Å
374P76.8Confident76Confident77 Ų7772.2 Ų72.250%0.539%0.39SS..  trans-66.9-12.4-169.7-20.933.7000114.7
375F80.1Confident76.1Confident58 Ų5873.1 Ų73.125%0.25439%0.391SS..EExtended strand (participates in β ladder)trans-112.380.9-172-54.4-70.3000110.2K373 A383 F384 K387 L390K373-F375 PolarHBondContact O-N 2.89Å; F375-A383 CarbonylContact O-C 3.19Å; F375-A383 WeakPolarHBondContact O-CA 3.32Å; F375-F384 HydrophobicContact CB-CB 4.4Å; F375-F384 PolarHBondContact N-O 3Å; F375-F384 PolarHBondContact O-N 2.74Å; F375-K387 HydrophobicContact CD1-CB 3.82Å; F375-K387 HydrophobicContact CD1-CG 4.25Å; F375-K387 HydrophobicContact CE1-CB 3.8Å; F375-K387 HydrophobicContact CE1-CG 4.41Å; F375-K387 HydrophobicContact CG-CB 4.24Å; F375-K387 HydrophobicContact CZ-CB 4.19Å; F375-L390 HydrophobicContact CB-CB 4.07Å; F375-L390 HydrophobicContact CB-CD2 3.9Å
376G78.9Confident76Confident46 Ų4675.9 Ų75.947%0.47440%0.404SS..EExtended strand (participates in β ladder)trans-73.2145.9172.300000112.8L390G376-L390 VanDerWaalsContact O-CD2 3.26Å; G376-L390 WeakPolarHBondContact O-CD2 3.36Å
377C82.5Confident76.1Confident15 Ų1578 Ų7810%0.10141%0.412CS..  trans-87138.2167.3179.10000109.8D379 C380 K382 L390C377-D379 PolarHBondContact SG-N 3.32Å; C377-D379 VanDerWaalsContact SG-N 3.44Å; C377-C380 WeakPolarHBondContact CB-O 3.19Å; C377-K382 WeakPolarHBondContact CB-O 3.41Å; C377-K382 PolarHBondContact N-O 3.03Å; C377-L390 HydrophobicContact CB-CD1 3.67Å
378S78.9Confident75.9Confident98 Ų9877.7 Ų77.769%0.68542%0.421SS*.SBendtrans-66-43.8171.838.20000111.7C380S378-C380 PolarHBondContact O-N 3.16Å
379D75.4Confident76.2Confident88 Ų8877.5 Ų77.547%0.47142%0.415SS..SBendtrans-86-12.9-163.2-25.5-48.6000112.3C377 H397C377-D379 PolarHBondContact SG-N 3.32Å; C377-D379 VanDerWaalsContact SG-N 3.44Å; D379-H397 HydrophobicContact CB-CB 4.3Å; D379-H397 IonicContact OD2-CD2 3.17Å; D379-H397 PolarHBondContact OD2-CD2 3.32Å; D379-H397 VanDerWaalsContact OD2-CD2 3.25Å; D379-H397 IonicContact OD2-CG 3.45Å
380C79.6Confident76.6Confident34 Ų3474.9 Ų74.923%0.2340%0.404CS..SBendtrans-156.3156.7168.876.80000111.4C377 S378 K382 H393 H397C377-C380 WeakPolarHBondContact CB-O 3.19Å; S378-C380 PolarHBondContact O-N 3.16Å; C380-K382 PolarHBondContact O-N 3.34Å; C380-H393 PolarHBondContact SG-NE2 3.33Å; C380-H397 PolarHBondContact SG-NE2 2.85Å
381R74.9Confident77.1Confident264 Ų26475.9 Ų75.9100%0.99641%0.405SS*.SBendtrans-70.339.9-177.4-57.4-176.9-178.1-178.8-0.1114.8
382K74.6Confident77.5Confident124 Ų12479.2 Ų79.254%0.53940%0.404SS..  trans-107.4134.8175.8-70177.7-178.6167.60110.1C377 C380 F384C377-K382 WeakPolarHBondContact CB-O 3.41Å; C377-K382 PolarHBondContact N-O 3.03Å; C380-K382 PolarHBondContact O-N 3.34Å; K382-F384 HydrophobicContact CB-CE2 3.95Å; K382-F384 HydrophobicContact CB-CZ 4.04Å
383A81.3Confident78Confident33 Ų3376.7 Ų76.727%0.27339%0.387SS..EExtended strand (participates in β ladder)trans-127.4151176.200000111.3K373 F375K373-A383 HydrophobicContact CB-CB 3.59Å; K373-A383 HydrophobicContact CD-CB 4.3Å; K373-A383 WeakPolarHBondContact CD-O 3.47Å; F375-A383 CarbonylContact O-C 3.19Å; F375-A383 WeakPolarHBondContact O-CA 3.32Å
384F81.8Confident78.1Confident39 Ų3974.7 Ų74.717%0.17138%0.38CS..EExtended strand (participates in β ladder)trans-126.1161.1-167.2-60.7-87.8000112.3K373 F375 K382 E389 L390 H393K373-F384 CarbonylContact C-O 3.59Å; K373-F384 WeakPolarHBondContact CA-O 3.27Å; F375-F384 HydrophobicContact CB-CB 4.4Å; F375-F384 PolarHBondContact N-O 3Å; F375-F384 PolarHBondContact O-N 2.74Å; K382-F384 HydrophobicContact CB-CE2 3.95Å; K382-F384 HydrophobicContact CB-CZ 4.04Å; F384-E389 HydrophobicContact CB-CB 3.93Å; F384-E389 HydrophobicContact CD1-CB 3.78Å; F384-E389 HydrophobicContact CG-CB 4.06Å; F384-L390 HydrophobicContact CD2-CB 4.07Å; F384-L390 HydrophobicContact CD2-CD1 4.03Å; F384-L390 HydrophobicContact CE2-CD1 4.24Å; F384-L390 HydrophobicContact CG-CB 4.48Å; F384-H393 HydrophobicContact CE1-CB 4.13Å; F384-H393 HydrophobicContact CE2-CB 3.84Å; F384-H393 AromaticContact CE2-CD2 3.32Å; F384-H393 WeakPolarHBondContact CE2-CD2 3.16Å; F384-H393 AromaticContact CE2-CG 3.66Å; F384-H393 HydrophobicContact CZ-CB 3.55Å; F384-H393 AromaticContact CZ-CD2 3.34Å; F384-H393 WeakPolarHBondContact CZ-CD2 3.24Å; F384-H393 AromaticContact CZ-CG 3.29Å; F384-H393 AromaticContact CZ-ND1 3.96Å
385F73.9Confident78.3Confident50 Ų5071.8 Ų71.822%0.21936%0.36CS..SBendtrans-86.2-23-177.7-61.6-66.4000112.6R367 T368 T372 K373 E389R367-F385 HydrophobicContact CB-CD1 3.69Å; R367-F385 HydrophobicContact CB-CE1 4.23Å; R367-F385 PolarHBondContact NH1-O 2.87Å; R367-F385 VanDerWaalsContact O-CE1 3.32Å; R367-F385 WeakPolarHBondContact O-CE1 3.31Å; T368-F385 HydrophobicContact CG2-CD1 4.44Å; T368-F385 HydrophobicContact CG2-CD2 4.18Å; T368-F385 HydrophobicContact CG2-CE1 4.19Å; T368-F385 HydrophobicContact CG2-CE2 3.91Å; T368-F385 HydrophobicContact CG2-CG 4.43Å; T368-F385 HydrophobicContact CG2-CZ 3.9Å; T372-F385 VanDerWaalsContact O-CD1 3.25Å; T372-F385 WeakPolarHBondContact O-CD1 3.48Å; T372-F385 WeakPolarHBondContact O-CE1 3.42Å; K373-F385 HydrophobicContact CD-CE1 4.26Å; K373-F385 HydrophobicContact CD-CZ 4.29Å; K373-F385 HydrophobicContact CG-CD1 3.76Å; K373-F385 HydrophobicContact CG-CE1 3.46Å; K373-F385 VanDerWaalsContact CG-CE1 3.46Å; K373-F385 HydrophobicContact CG-CG 4.46Å; K373-F385 HydrophobicContact CG-CZ 3.94Å; F385-E389 PolarHBondContact N-OE2 3.48Å
386E75.6Confident78.2Confident80 Ų8073.2 Ų73.237%0.37437%0.37SS..SBendtrans-131.1149.2174.1-59.6-174-178.100112.7T364 S388 E389 L390T364-E386 HydrophobicContact CG2-CG 3.96Å; E386-S388 WeakPolarHBondContact CB-OG 3.35Å; E386-S388 PolarHBondContact O-N 3.43Å; E386-S388 PolarHBondContact OE2-OG 3.24Å; E386-E389 HydrophobicContact CB-CG 4.29Å; E386-E389 WeakPolarHBondContact O-CB 3.31Å; E386-E389 PolarHBondContact O-N 3.5Å; E386-E389 VanDerWaalsContact O-N 3.16Å; E386-L390 PolarHBondContact O-N 3.01Å
387K75.6Confident78.1Confident133 Ų13374.8 Ų74.858%0.57837%0.365SS*.Hα-helixtrans-62.7-30174.6-168.4176.2-179.2176.70112.6F375 E389 L390 I391F375-K387 HydrophobicContact CD1-CB 3.82Å; F375-K387 HydrophobicContact CD1-CG 4.25Å; F375-K387 HydrophobicContact CE1-CB 3.8Å; F375-K387 HydrophobicContact CE1-CG 4.41Å; F375-K387 HydrophobicContact CG-CB 4.24Å; F375-K387 HydrophobicContact CZ-CB 4.19Å; K387-E389 VanDerWaalsContact C-N 3.32Å; K387-E389 PolarHBondContact O-N 3.1Å; K387-L390 PolarHBondContact O-N 3.43Å; K387-I391 HydrophobicContact CG-CD1 4.02Å; K387-I391 HydrophobicContact CG-CG1 4.43Å; K387-I391 WeakPolarHBondContact O-CG1 3.45Å; K387-I391 PolarHBondContact O-N 3.48Å
388S74.6Confident77.8Confident63 Ų6378 Ų7844%0.44138%0.384SS..Hα-helixtrans-56.4-43.1172.852.80000112.1E386 R392E386-S388 WeakPolarHBondContact CB-OG 3.35Å; E386-S388 PolarHBondContact O-N 3.43Å; E386-S388 PolarHBondContact OE2-OG 3.24Å; S388-R392 WeakPolarHBondContact O-CB 3.48Å; S388-R392 PolarHBondContact O-N 3.37Å; S388-R392 VanDerWaalsContact O-N 3.15Å
389E77.9Confident77.6Confident58 Ų5875 Ų7527%0.27137%0.369SS..Hα-helixtrans-71.1-40178.2-61.4-171.1118.200112.2F384 F385 E386 K387 R392 H393F384-E389 HydrophobicContact CB-CB 3.93Å; F384-E389 HydrophobicContact CD1-CB 3.78Å; F384-E389 HydrophobicContact CG-CB 4.06Å; F385-E389 PolarHBondContact N-OE2 3.48Å; E386-E389 HydrophobicContact CB-CG 4.29Å; E386-E389 WeakPolarHBondContact O-CB 3.31Å; E386-E389 PolarHBondContact O-N 3.5Å; E386-E389 VanDerWaalsContact O-N 3.16Å; K387-E389 VanDerWaalsContact C-N 3.32Å; K387-E389 PolarHBondContact O-N 3.1Å; E389-R392 PolarHBondContact O-N 3.25Å; E389-R392 IonicContact OE1-NH2 3.81Å; E389-H393 VanDerWaalsContact O-CB 3.31Å; E389-H393 WeakPolarHBondContact O-CB 3.49Å; E389-H393 PolarHBondContact O-N 3.35Å
390L80.9Confident77.7Confident19 Ų1976.2 Ų76.210%0.09937%0.371CS..Hα-helixtrans-62.5-49.1175.817360.6000111.7F375 G376 C377 F384 E386 K387 R392 H393 Q394F375-L390 HydrophobicContact CB-CB 4.07Å; F375-L390 HydrophobicContact CB-CD2 3.9Å; G376-L390 VanDerWaalsContact O-CD2 3.26Å; G376-L390 WeakPolarHBondContact O-CD2 3.36Å; C377-L390 HydrophobicContact CB-CD1 3.67Å; F384-L390 HydrophobicContact CD2-CB 4.07Å; F384-L390 HydrophobicContact CD2-CD1 4.03Å; F384-L390 HydrophobicContact CE2-CD1 4.24Å; F384-L390 HydrophobicContact CG-CB 4.48Å; E386-L390 PolarHBondContact O-N 3.01Å; K387-L390 PolarHBondContact O-N 3.43Å; L390-R392 VanDerWaalsContact C-N 3.32Å; L390-R392 PolarHBondContact O-N 2.97Å; L390-H393 CarbonylContact O-C 3.56Å; L390-H393 WeakPolarHBondContact O-CA 3.24Å; L390-H393 WeakPolarHBondContact O-CB 3.29Å; L390-H393 PolarHBondContact O-N 2.92Å; L390-Q394 HydrophobicContact CD1-CG 4.2Å; L390-Q394 WeakPolarHBondContact O-CG 3.23Å; L390-Q394 PolarHBondContact O-N 2.96Å
391I79Confident77.8Confident96 Ų9680.1 Ų80.149%0.49238%0.384SS..Hα-helixtrans-59.2-45.4178.1-68.2164.9000110.3K387 H393 Q394K387-I391 HydrophobicContact CG-CD1 4.02Å; K387-I391 HydrophobicContact CG-CG1 4.43Å; K387-I391 WeakPolarHBondContact O-CG1 3.45Å; K387-I391 PolarHBondContact O-N 3.48Å; I391-H393 VanDerWaalsContact C-N 3.27Å; I391-H393 PolarHBondContact O-N 3.23Å; I391-Q394 PolarHBondContact O-N 2.62Å
392R78.1Confident78.1Confident116 Ų11671.6 Ų71.644%0.43836%0.363SS..Hα-helixtrans-60.8-36.1173.3179175.957.6149.6-7.8112.2S388 E389 L390 T395 E414S388-R392 WeakPolarHBondContact O-CB 3.48Å; S388-R392 PolarHBondContact O-N 3.37Å; S388-R392 VanDerWaalsContact O-N 3.15Å; E389-R392 PolarHBondContact O-N 3.25Å; E389-R392 IonicContact OE1-NH2 3.81Å; L390-R392 VanDerWaalsContact C-N 3.32Å; L390-R392 PolarHBondContact O-N 2.97Å; R392-T395 PolarHBondContact O-OG1 3.11Å; R392-E414 WeakPolarHBondContact CD-OE1 3.41Å; R392-E414 IonicContact CZ-OE1 3.02Å; R392-E414 IonicContact NE-OE1 3.85Å; R392-E414 IonicContact NH1-OE1 3.3Å; R392-E414 PolarHBondContact NH1-OE1 3.44Å
393H81.4Confident78.5Confident15 Ų1570.2 Ų70.27%0.06936%0.355CS..Hα-helixtrans-69.3-36.4177.2-179.848.8000113C380 F384 E389 L390 I391 T395 I396 H397C380-H393 PolarHBondContact SG-NE2 3.33Å; F384-H393 HydrophobicContact CE1-CB 4.13Å; F384-H393 HydrophobicContact CE2-CB 3.84Å; F384-H393 AromaticContact CE2-CD2 3.32Å; F384-H393 WeakPolarHBondContact CE2-CD2 3.16Å; F384-H393 AromaticContact CE2-CG 3.66Å; F384-H393 HydrophobicContact CZ-CB 3.55Å; F384-H393 AromaticContact CZ-CD2 3.34Å; F384-H393 WeakPolarHBondContact CZ-CD2 3.24Å; F384-H393 AromaticContact CZ-CG 3.29Å; F384-H393 AromaticContact CZ-ND1 3.96Å; E389-H393 VanDerWaalsContact O-CB 3.31Å; E389-H393 WeakPolarHBondContact O-CB 3.49Å; E389-H393 PolarHBondContact O-N 3.35Å; L390-H393 CarbonylContact O-C 3.56Å; L390-H393 WeakPolarHBondContact O-CA 3.24Å; L390-H393 WeakPolarHBondContact O-CB 3.29Å; L390-H393 PolarHBondContact O-N 2.92Å; I391-H393 VanDerWaalsContact C-N 3.27Å; I391-H393 PolarHBondContact O-N 3.23Å; H393-T395 PolarHBondContact O-N 2.85Å; H393-I396 WeakPolarHBondContact O-CB 3.29Å; H393-I396 VanDerWaalsContact O-CG1 3.31Å; H393-I396 WeakPolarHBondContact O-CG1 3.23Å; H393-I396 PolarHBondContact O-N 3.42Å; H393-H397 AromaticContact CE1-NE2 3.87Å; H393-H397 AromaticContact NE2-NE2 3.41Å; H393-H397 PolarHBondContact NE2-NE2 2.97Å
394Q78.6Confident78.6Confident63 Ų6373.9 Ų73.929%0.29437%0.367SS..Hα-helixtrans-61.5-28179.6-72.4171.9-69.900112.6L390 I391 I396 H397 T398L390-Q394 HydrophobicContact CD1-CG 4.2Å; L390-Q394 WeakPolarHBondContact O-CG 3.23Å; L390-Q394 PolarHBondContact O-N 2.96Å; I391-Q394 PolarHBondContact O-N 2.62Å; Q394-I396 PolarHBondContact O-N 3.04Å; Q394-H397 PolarHBondContact O-N 3.24Å; Q394-T398 PolarHBondContact O-N 3.16Å; Q394-T398 PolarHBondContact O-OG1 3.41Å
395T79.9Confident78.8Confident16 Ų1672 Ų7210%0.09836%0.359CS..THydrogen-bonded Turntrans-57-17.3169.474.70000114.1R392 H393 T398 G399 R413R392-T395 PolarHBondContact O-OG1 3.11Å; H393-T395 PolarHBondContact O-N 2.85Å; T395-T398 WeakPolarHBondContact CA-OG1 3.32Å; T395-G399 PolarHBondContact O-N 3.18Å; T395-R413 PolarHBondContact O-NE 3.18Å; T395-R413 PolarHBondContact O-NH2 3.37Å
396I78.4Confident79.2Confident87 Ų8774.3 Ų74.345%0.44638%0.381SS..THydrogen-bonded Turntrans-69.2-39.6172.6-59-168.9000111.3H393 Q394 R413H393-I396 WeakPolarHBondContact O-CB 3.29Å; H393-I396 VanDerWaalsContact O-CG1 3.31Å; H393-I396 WeakPolarHBondContact O-CG1 3.23Å; H393-I396 PolarHBondContact O-N 3.42Å; Q394-I396 PolarHBondContact O-N 3.04Å; I396-R413 PolarHBondContact O-NH2 3.14Å
397H77.1Confident79.5Confident80 Ų8075.6 Ų75.637%0.3739%0.387SS..THydrogen-bonded Turntrans-88.5-44.6-176.2-54-57.2000112.2D379 C380 H393 Q394 G399D379-H397 HydrophobicContact CB-CB 4.3Å; D379-H397 IonicContact OD2-CD2 3.17Å; D379-H397 PolarHBondContact OD2-CD2 3.32Å; D379-H397 VanDerWaalsContact OD2-CD2 3.25Å; D379-H397 IonicContact OD2-CG 3.45Å; C380-H397 PolarHBondContact SG-NE2 2.85Å; H393-H397 AromaticContact CE1-NE2 3.87Å; H393-H397 AromaticContact NE2-NE2 3.41Å; H393-H397 PolarHBondContact NE2-NE2 2.97Å; Q394-H397 PolarHBondContact O-N 3.24Å; H397-G399 PolarHBondContact O-N 3.33Å
398T76.1Confident79.8Confident83 Ų8371.4 Ų71.451%0.50937%0.374SS..SBendtrans-67.3-14.7175.4630000113Q394 T395 E400Q394-T398 PolarHBondContact O-N 3.16Å; Q394-T398 PolarHBondContact O-OG1 3.41Å; T395-T398 WeakPolarHBondContact CA-OG1 3.32Å; T398-E400 WeakPolarHBondContact CB-OE2 3.36Å; T398-E400 PolarHBondContact O-N 3.26Å; T398-E400 VanDerWaalsContact O-N 3.14Å; T398-E400 VanDerWaalsContact OG1-CD 3.31Å; T398-E400 WeakPolarHBondContact OG1-CG 3.48Å; T398-E400 PolarHBondContact OG1-N 2.94Å; T398-E400 PolarHBondContact OG1-OE2 2.84Å
399G75.6Confident80.2Confident35 Ų3578.1 Ų78.136%0.36139%0.389SS..  trans76.6-11.3-177.700000114.5T395 H397 K401T395-G399 PolarHBondContact O-N 3.18Å; H397-G399 PolarHBondContact O-N 3.33Å; G399-K401 WeakPolarHBondContact O-CG 3.27Å
400E77.6Confident80.3Confident113 Ų11381 Ų8153%0.52840%0.401SS..  trans-55.2147-174.9-67.7168.2129.800113.2T398 R413T398-E400 WeakPolarHBondContact CB-OE2 3.36Å; T398-E400 PolarHBondContact O-N 3.26Å; T398-E400 VanDerWaalsContact O-N 3.14Å; T398-E400 VanDerWaalsContact OG1-CD 3.31Å; T398-E400 WeakPolarHBondContact OG1-CG 3.48Å; T398-E400 PolarHBondContact OG1-N 2.94Å; T398-E400 PolarHBondContact OG1-OE2 2.84Å; E400-R413 WeakPolarHBondContact O-CG 3.45Å
401K81.1Confident80.4Confident115 Ų11581.8 Ų81.850%0.541%0.41SS..  trans-141.377.2-179.3-59.2-175.9-158.4159.80109.8G399 Y403 A411 F412 R413G399-K401 WeakPolarHBondContact O-CG 3.27Å; K401-Y403 PolarHBondContact O-N 3.26Å; K401-A411 HydrophobicContact CB-CB 3.54Å; K401-A411 HydrophobicContact CD-CB 4.15Å; K401-A411 VanDerWaalsContact CD-O 3.23Å; K401-A411 WeakPolarHBondContact CD-O 3.46Å; K401-A411 HydrophobicContact CG-CB 4.48Å; K401-F412 CarbonylContact C-O 3.16Å; K401-F412 WeakPolarHBondContact CA-O 3.45Å; K401-R413 HydrophobicContact CG-CG 4.16Å
402P80.8Confident80.7Confident86 Ų8679.4 Ų79.456%0.55840%0.396SS*.  trans-66.2-0.2-167.4-23.735.7000116.6
403Y83.5Confident80.7Confident94 Ų9478.2 Ų78.237%0.36939%0.392SS..EExtended strand (participates in β ladder)trans-122.590.2-174.3-55.2-70.6000110.6K401 F412 R415K401-Y403 PolarHBondContact O-N 3.26Å; Y403-F412 PolarHBondContact N-O 3.02Å; Y403-F412 VanDerWaalsContact N-O 3.17Å; Y403-F412 PolarHBondContact O-N 3.16Å; Y403-R415 HydrophobicContact CD1-CB 3.93Å; Y403-R415 HydrophobicContact CD1-CG 4.35Å; Y403-R415 HydrophobicContact CD2-CB 4.47Å; Y403-R415 VanDerWaalsContact CD2-N 3.27Å; Y403-R415 HydrophobicContact CE1-CB 3.87Å; Y403-R415 HydrophobicContact CE1-CG 4.45Å; Y403-R415 HydrophobicContact CE2-CB 4.4Å; Y403-R415 HydrophobicContact CG-CB 4.23Å
404E83.7Confident80.5Confident111 Ų11180.6 Ų80.652%0.51940%0.403SS..EExtended strand (participates in β ladder)trans-85.5142.8177.8-165.4174.8149.500113.1R409 A411 L418E404-R409 VanDerWaalsContact OE1-CA 3.27Å; E404-R409 WeakPolarHBondContact OE1-CA 3.31Å; E404-R409 WeakPolarHBondContact OE1-CB 3.35Å; E404-R409 WeakPolarHBondContact OE1-CG 3.5Å; E404-A411 HydrophobicContact CB-CB 4.43Å; E404-A411 HydrophobicContact CG-CB 4.45Å; E404-L418 WeakPolarHBondContact O-CD2 3.44Å
405C85.2Confident80.6Confident0 Ų085.9 Ų85.90%042%0.42CS..  trans-86.6110.9169.5178.70000110.5E407 C408 R409 K410 F412 L418 H425C405-E407 PolarHBondContact O-N 2.87Å; C405-E407 VanDerWaalsContact O-N 3.16Å; C405-C408 PolarHBondContact O-N 3.37Å; C405-R409 VanDerWaalsContact O-CA 3.27Å; C405-R409 WeakPolarHBondContact O-CA 3.42Å; C405-R409 PolarHBondContact O-N 2.9Å; C405-K410 WeakPolarHBondContact CB-O 3.34Å; C405-K410 PolarHBondContact N-O 3.09Å; C405-F412 HydrophobicContact CB-CE2 4.48Å; C405-L418 HydrophobicContact CB-CD1 3.56Å; C405-H425 PolarHBondContact SG-NE2 3.07Å
406S83.4Confident80.5Confident97 Ų9787.6 Ų87.668%0.67843%0.433SS*.THydrogen-bonded Turntrans-49.4-38.2177.844.80000114.3
407E80.9Confident80.7Confident108 Ų10885.7 Ų85.751%0.50543%0.427SS..THydrogen-bonded Turntrans-76-28.7-173.5-66.5158.7-124.400114.2C405 H425C405-E407 PolarHBondContact O-N 2.87Å; C405-E407 VanDerWaalsContact O-N 3.16Å; E407-H425 WeakPolarHBondContact OE2-CB 3.34Å; E407-H425 IonicContact OE2-CD2 3.49Å; E407-H425 PolarHBondContact OE2-CD2 3.41Å; E407-H425 IonicContact OE2-CG 3.99Å; E407-H425 VanDerWaalsContact OE2-CG 3.27Å
408C83.3Confident81.1Confident44 Ų4482.8 Ų82.830%0.29742%0.415SS..THydrogen-bonded Turntrans-141.911.6-174.674.20000115.2C405 K410 H421 H425C405-C408 PolarHBondContact O-N 3.37Å; C408-K410 PolarHBondContact O-N 3.25Å; C408-H421 PolarHBondContact SG-NE2 3.07Å; C408-H425 PolarHBondContact SG-NE2 3.5Å; C408-H425 VanDerWaalsContact SG-NE2 3.36Å
409R82.3Confident81.4Confident204 Ų20482 Ų8277%0.7741%0.407SS*.  trans54.120.8177.6-55.4-170.4-174.2165.51.3115.6E404 C405 A411E404-R409 VanDerWaalsContact OE1-CA 3.27Å; E404-R409 WeakPolarHBondContact OE1-CA 3.31Å; E404-R409 WeakPolarHBondContact OE1-CB 3.35Å; E404-R409 WeakPolarHBondContact OE1-CG 3.5Å; C405-R409 VanDerWaalsContact O-CA 3.27Å; C405-R409 WeakPolarHBondContact O-CA 3.42Å; C405-R409 PolarHBondContact O-N 2.9Å; R409-A411 PolarHBondContact O-N 2.84Å
410K79.1Confident81.7Confident119 Ų11982.7 Ų82.752%0.51740%0.402SS..  trans-78.6118.5172.9-72.9175.9-174162.30109.3C405 C408 F412C405-K410 WeakPolarHBondContact CB-O 3.34Å; C405-K410 PolarHBondContact N-O 3.09Å; C408-K410 PolarHBondContact O-N 3.25Å; K410-F412 HydrophobicContact CB-CE2 3.79Å; K410-F412 HydrophobicContact CB-CZ 4.06Å; K410-F412 WeakPolarHBondContact O-CD2 3.48Å; K410-F412 WeakPolarHBondContact O-CE2 3.36Å
411A84.8Confident82Confident35 Ų3578.4 Ų78.429%0.28938%0.382SS..EExtended strand (participates in β ladder)trans-94.8143.6178.400000112.7K401 E404 R409K401-A411 HydrophobicContact CB-CB 3.54Å; K401-A411 HydrophobicContact CD-CB 4.15Å; K401-A411 VanDerWaalsContact CD-O 3.23Å; K401-A411 WeakPolarHBondContact CD-O 3.46Å; K401-A411 HydrophobicContact CG-CB 4.48Å; E404-A411 HydrophobicContact CB-CB 4.43Å; E404-A411 HydrophobicContact CG-CB 4.45Å; R409-A411 PolarHBondContact O-N 2.84Å
412F83.8Confident82Confident47 Ų4775.8 Ų75.821%0.20637%0.371CS..EExtended strand (participates in β ladder)trans-127.2151.8-176.1-62.4-91.4000112.3K401 Y403 C405 K410 L418 H421K401-F412 CarbonylContact C-O 3.16Å; K401-F412 WeakPolarHBondContact CA-O 3.45Å; Y403-F412 PolarHBondContact N-O 3.02Å; Y403-F412 VanDerWaalsContact N-O 3.17Å; Y403-F412 PolarHBondContact O-N 3.16Å; C405-F412 HydrophobicContact CB-CE2 4.48Å; K410-F412 HydrophobicContact CB-CE2 3.79Å; K410-F412 HydrophobicContact CB-CZ 4.06Å; K410-F412 WeakPolarHBondContact O-CD2 3.48Å; K410-F412 WeakPolarHBondContact O-CE2 3.36Å; F412-L418 HydrophobicContact CB-CB 4.36Å; F412-L418 HydrophobicContact CD2-CB 4.1Å; F412-L418 HydrophobicContact CD2-CD1 4.03Å; F412-L418 HydrophobicContact CE2-CD1 4.3Å; F412-L418 HydrophobicContact CG-CB 4.39Å; F412-H421 HydrophobicContact CE1-CB 4.07Å; F412-H421 HydrophobicContact CE2-CB 3.97Å; F412-H421 AromaticContact CE2-CD2 3.27Å; F412-H421 WeakPolarHBondContact CE2-CD2 3.44Å; F412-H421 AromaticContact CE2-CG 3.8Å; F412-H421 HydrophobicContact CZ-CB 3.54Å; F412-H421 AromaticContact CZ-CD2 3.29Å; F412-H421 WeakPolarHBondContact CZ-CD2 3.41Å; F412-H421 AromaticContact CZ-CG 3.38Å
413R78.3Confident82.2Confident91 Ų9174.2 Ų74.234%0.34335%0.354SS..SBendtrans-78.5-19.7176.2-72.6178.7172.1152.1-5.7114.2T395 I396 E400 K401T395-R413 PolarHBondContact O-NE 3.18Å; T395-R413 PolarHBondContact O-NH2 3.37Å; I396-R413 PolarHBondContact O-NH2 3.14Å; E400-R413 WeakPolarHBondContact O-CG 3.45Å; K401-R413 HydrophobicContact CG-CG 4.16Å
414E78Confident82.1Confident64 Ų6474 Ų7430%0.29936%0.362SS..SBendtrans-132.9139.9178.5-55.8-170.4158.100111.4R392 S416 S417 L418R392-E414 WeakPolarHBondContact CD-OE1 3.41Å; R392-E414 IonicContact CZ-OE1 3.02Å; R392-E414 IonicContact NE-OE1 3.85Å; R392-E414 IonicContact NH1-OE1 3.3Å; R392-E414 PolarHBondContact NH1-OE1 3.44Å; E414-S416 WeakPolarHBondContact CB-OG 3.42Å; E414-S416 PolarHBondContact O-N 3.25Å; E414-S416 PolarHBondContact OE2-OG 2.88Å; E414-S417 WeakPolarHBondContact O-CB 3.28Å; E414-S417 PolarHBondContact O-N 3.03Å; E414-L418 PolarHBondContact O-N 2.89Å; E414-L418 VanDerWaalsContact O-N 3.13Å
415R79.9Confident81.8Confident174 Ų17472.3 Ų72.366%0.65736%0.355SS*.Hα-helixtrans-58-33.6173-169.8-179.8179.8-1741.9112.7Y403 S417 L418 I419Y403-R415 HydrophobicContact CD1-CB 3.93Å; Y403-R415 HydrophobicContact CD1-CG 4.35Å; Y403-R415 HydrophobicContact CD2-CB 4.47Å; Y403-R415 VanDerWaalsContact CD2-N 3.27Å; Y403-R415 HydrophobicContact CE1-CB 3.87Å; Y403-R415 HydrophobicContact CE1-CG 4.45Å; Y403-R415 HydrophobicContact CE2-CB 4.4Å; Y403-R415 HydrophobicContact CG-CB 4.23Å; R415-S417 VanDerWaalsContact C-N 3.29Å; R415-S417 PolarHBondContact O-N 2.89Å; R415-L418 PolarHBondContact O-N 3.06Å; R415-I419 HydrophobicContact CG-CD1 4.02Å; R415-I419 VanDerWaalsContact O-CG1 3.31Å; R415-I419 WeakPolarHBondContact O-CG1 3.39Å; R415-I419 PolarHBondContact O-N 3.11Å
416S77.9Confident81.6Confident52 Ų5276.1 Ų76.136%0.36438%0.378SS..Hα-helixtrans-55.6-41.3171.154.50000112.4E414 N420E414-S416 WeakPolarHBondContact CB-OG 3.42Å; E414-S416 PolarHBondContact O-N 3.25Å; E414-S416 PolarHBondContact OE2-OG 2.88Å; S416-N420 WeakPolarHBondContact O-CB 3.45Å; S416-N420 VanDerWaalsContact O-CG 3.29Å; S416-N420 PolarHBondContact O-N 2.99Å; S416-N420 PolarHBondContact O-ND2 3.26Å
417S83.5Confident81.4Confident48 Ų4873.4 Ų73.434%0.33637%0.365SS..Hα-helixtrans-76.3-38.1-178.7-64.60000111.4E414 R415 N420 H421E414-S417 WeakPolarHBondContact O-CB 3.28Å; E414-S417 PolarHBondContact O-N 3.03Å; R415-S417 VanDerWaalsContact C-N 3.29Å; R415-S417 PolarHBondContact O-N 2.89Å; S417-N420 PolarHBondContact O-N 3.4Å; S417-H421 WeakPolarHBondContact O-CB 3.47Å; S417-H421 PolarHBondContact O-N 2.89Å
418L84.9Confident81.4Confident19 Ų1973 Ų7310%0.09936%0.363CS..Hα-helixtrans-59.9-50.9170.7173.259.2000111.5E404 C405 F412 E414 R415 N420 H421 Q422E404-L418 WeakPolarHBondContact O-CD2 3.44Å; C405-L418 HydrophobicContact CB-CD1 3.56Å; F412-L418 HydrophobicContact CB-CB 4.36Å; F412-L418 HydrophobicContact CD2-CB 4.1Å; F412-L418 HydrophobicContact CD2-CD1 4.03Å; F412-L418 HydrophobicContact CE2-CD1 4.3Å; F412-L418 HydrophobicContact CG-CB 4.39Å; E414-L418 PolarHBondContact O-N 2.89Å; E414-L418 VanDerWaalsContact O-N 3.13Å; R415-L418 PolarHBondContact O-N 3.06Å; L418-N420 VanDerWaalsContact C-N 3.34Å; L418-N420 PolarHBondContact O-N 3.45Å; L418-H421 CarbonylContact O-C 3.59Å; L418-H421 WeakPolarHBondContact O-CA 3.35Å; L418-H421 WeakPolarHBondContact O-CB 3.5Å; L418-H421 PolarHBondContact O-N 3.37Å; L418-Q422 HydrophobicContact CD1-CG 4.01Å; L418-Q422 HydrophobicContact CG-CG 4.46Å; L418-Q422 PolarHBondContact O-N 3.22Å
419I82.4Confident81.4Confident67 Ų6776.9 Ų76.934%0.34438%0.375SS..Hα-helixtrans-60.2-44179.1-68.5164.9000111R415 H421 Q422 R423R415-I419 HydrophobicContact CG-CD1 4.02Å; R415-I419 VanDerWaalsContact O-CG1 3.31Å; R415-I419 WeakPolarHBondContact O-CG1 3.39Å; R415-I419 PolarHBondContact O-N 3.11Å; I419-H421 PolarHBondContact O-N 3.37Å; I419-Q422 PolarHBondContact O-N 3.26Å; I419-R423 WeakPolarHBondContact O-CG 3.45Å; I419-R423 PolarHBondContact O-N 3.31Å
420N80.8Confident81.4Confident48 Ų4870.5 Ų70.526%0.25736%0.36SS..Hα-helixtrans-64.8-21.8175.1-77.9-41.6000113.5S416 S417 L418S416-N420 WeakPolarHBondContact O-CB 3.45Å; S416-N420 VanDerWaalsContact O-CG 3.29Å; S416-N420 PolarHBondContact O-N 2.99Å; S416-N420 PolarHBondContact O-ND2 3.26Å; S417-N420 PolarHBondContact O-N 3.4Å; L418-N420 VanDerWaalsContact C-N 3.34Å; L418-N420 PolarHBondContact O-N 3.45Å
421H83.8Confident81.7Confident24 Ų2467.2 Ų67.211%0.11135%0.346CS..Hα-helixtrans-86.6-38.3174.5173.547.5000112.9C408 F412 S417 L418 I419 R423 T424 H425C408-H421 PolarHBondContact SG-NE2 3.07Å; F412-H421 HydrophobicContact CE1-CB 4.07Å; F412-H421 HydrophobicContact CE2-CB 3.97Å; F412-H421 AromaticContact CE2-CD2 3.27Å; F412-H421 WeakPolarHBondContact CE2-CD2 3.44Å; F412-H421 AromaticContact CE2-CG 3.8Å; F412-H421 HydrophobicContact CZ-CB 3.54Å; F412-H421 AromaticContact CZ-CD2 3.29Å; F412-H421 WeakPolarHBondContact CZ-CD2 3.41Å; F412-H421 AromaticContact CZ-CG 3.38Å; S417-H421 WeakPolarHBondContact O-CB 3.47Å; S417-H421 PolarHBondContact O-N 2.89Å; L418-H421 CarbonylContact O-C 3.59Å; L418-H421 WeakPolarHBondContact O-CA 3.35Å; L418-H421 WeakPolarHBondContact O-CB 3.5Å; L418-H421 PolarHBondContact O-N 3.37Å; I419-H421 PolarHBondContact O-N 3.37Å; H421-R423 PolarHBondContact O-N 2.8Å; H421-T424 PolarHBondContact CE1-OG1 3.16Å; H421-T424 PolarHBondContact ND1-OG1 2.9Å; H421-T424 WeakPolarHBondContact O-CA 3.18Å; H421-T424 WeakPolarHBondContact O-CB 3.26Å; H421-T424 PolarHBondContact O-N 3.14Å; H421-T424 PolarHBondContact O-OG1 3.45Å; H421-H425 AromaticContact CE1-CE1 3.54Å; H421-H425 AromaticContact CE1-NE2 3.39Å; H421-H425 PolarHBondContact CE1-NE2 3.17Å; H421-H425 AromaticContact NE2-CE1 3.76Å; H421-H425 AromaticContact NE2-NE2 3.23Å; H421-H425 PolarHBondContact NE2-NE2 3.12Å
422Q81.2Confident81.5Confident60 Ų6067.6 Ų67.628%0.2835%0.354SS..Hα-helixtrans-57.7-35.1175.8-70.8172.7-70.400111.6L418 I419 T424 H425 T426L418-Q422 HydrophobicContact CD1-CG 4.01Å; L418-Q422 HydrophobicContact CG-CG 4.46Å; L418-Q422 PolarHBondContact O-N 3.22Å; I419-Q422 PolarHBondContact O-N 3.26Å; Q422-T424 PolarHBondContact O-N 2.97Å; Q422-H425 PolarHBondContact O-N 2.63Å; Q422-T426 PolarHBondContact O-N 2.7Å; Q422-T426 VanDerWaalsContact O-N 3.09Å
423R84.9Confident81.5Confident53 Ų5365.5 Ų65.520%0.235%0.345CS..THydrogen-bonded Turntrans-58.7-13.4169.3-65.5-177.3178.6155.66.7115.6I419 H421 G427 E428 S441I419-R423 WeakPolarHBondContact O-CG 3.45Å; I419-R423 PolarHBondContact O-N 3.31Å; H421-R423 PolarHBondContact O-N 2.8Å; R423-G427 CarbonylContact O-C 3.12Å; R423-G427 WeakPolarHBondContact O-CA 3.46Å; R423-G427 PolarHBondContact O-N 3.27Å; R423-E428 HydrophobicContact CB-CB 4.14Å; R423-E428 HydrophobicContact CG-CB 3.83Å; R423-E428 IonicContact NE-OE2 2.9Å; R423-E428 PolarHBondContact O-N 3.21Å; R423-S441 PolarHBondContact NH1-O 2.99Å
424T81.5Confident81.6Confident88 Ų8869.4 Ų69.454%0.5437%0.371SS..THydrogen-bonded Turntrans-84.7-17.8173.467.30000113H421 Q422H421-T424 PolarHBondContact CE1-OG1 3.16Å; H421-T424 PolarHBondContact ND1-OG1 2.9Å; H421-T424 WeakPolarHBondContact O-CA 3.18Å; H421-T424 WeakPolarHBondContact O-CB 3.26Å; H421-T424 PolarHBondContact O-N 3.14Å; H421-T424 PolarHBondContact O-OG1 3.45Å; Q422-T424 PolarHBondContact O-N 2.97Å
425H78.9Confident81.5Confident77 Ų7772 Ų7236%0.35638%0.383SS..THydrogen-bonded Turntrans-94.1-49.5172.4-51.2-49.7000110.9C405 E407 C408 H421 Q422 G427C405-H425 PolarHBondContact SG-NE2 3.07Å; E407-H425 WeakPolarHBondContact OE2-CB 3.34Å; E407-H425 IonicContact OE2-CD2 3.49Å; E407-H425 PolarHBondContact OE2-CD2 3.41Å; E407-H425 IonicContact OE2-CG 3.99Å; E407-H425 VanDerWaalsContact OE2-CG 3.27Å; C408-H425 PolarHBondContact SG-NE2 3.5Å; C408-H425 VanDerWaalsContact SG-NE2 3.36Å; H421-H425 AromaticContact CE1-CE1 3.54Å; H421-H425 AromaticContact CE1-NE2 3.39Å; H421-H425 PolarHBondContact CE1-NE2 3.17Å; H421-H425 AromaticContact NE2-CE1 3.76Å; H421-H425 AromaticContact NE2-NE2 3.23Å; H421-H425 PolarHBondContact NE2-NE2 3.12Å; Q422-H425 PolarHBondContact O-N 2.63Å; H425-G427 PolarHBondContact O-N 2.89Å
426T79.7Confident81.5Confident80 Ų8066.1 Ų66.149%0.49137%0.368SS..SBendtrans-71-12177.3670000113.8Q422 E428Q422-T426 PolarHBondContact O-N 2.7Å; Q422-T426 VanDerWaalsContact O-N 3.09Å; T426-E428 PolarHBondContact O-N 3.22Å; T426-E428 VanDerWaalsContact O-N 3.16Å; T426-E428 WeakPolarHBondContact OG1-CB 3.32Å; T426-E428 WeakPolarHBondContact OG1-CG 3.31Å
427G80.1Confident81.6Confident39 Ų3966.8 Ų66.840%0.40238%0.384SS..  trans71.40.6-177.300000115.1R423 H425 K429R423-G427 CarbonylContact O-C 3.12Å; R423-G427 WeakPolarHBondContact O-CA 3.46Å; R423-G427 PolarHBondContact O-N 3.27Å; H425-G427 PolarHBondContact O-N 2.89Å; G427-K429 WeakPolarHBondContact O-CG 3.34Å; G427-K429 PolarHBondContact O-N 3.36Å
428E79.6Confident81.5Confident99 Ų9970.6 Ų70.646%0.46339%0.394SS..  trans-51.2127.9-176.6-93.5-179.6-139.600113.7R423 T426 S441R423-E428 HydrophobicContact CB-CB 4.14Å; R423-E428 HydrophobicContact CG-CB 3.83Å; R423-E428 IonicContact NE-OE2 2.9Å; R423-E428 PolarHBondContact O-N 3.21Å; T426-E428 PolarHBondContact O-N 3.22Å; T426-E428 VanDerWaalsContact O-N 3.16Å; T426-E428 WeakPolarHBondContact OG1-CB 3.32Å; T426-E428 WeakPolarHBondContact OG1-CG 3.31Å; E428-S441 WeakPolarHBondContact O-CB 3.47Å
429K83.8Confident81.5Confident126 Ų12671.7 Ų71.755%0.54841%0.406SS..  trans-130.773.5178.7-72.6152.9-173.91660111G427 H431 A439 F440G427-K429 WeakPolarHBondContact O-CG 3.34Å; G427-K429 PolarHBondContact O-N 3.36Å; K429-H431 PolarHBondContact O-N 2.85Å; K429-A439 HydrophobicContact CB-CB 3.57Å; K429-A439 HydrophobicContact CD-CB 4.42Å; K429-A439 WeakPolarHBondContact CD-O 3.37Å; K429-A439 HydrophobicContact CG-CB 4.48Å; K429-F440 CarbonylContact C-O 3.5Å; K429-F440 VanDerWaalsContact C-O 3.26Å; K429-F440 WeakPolarHBondContact CA-O 3.43Å
430P82.8Confident81.6Confident70 Ų7070.9 Ų70.946%0.45540%0.4SS..  trans-68.31.2-172.4-2135.2000115.7
431H85.2Confident81.7Confident50 Ų5070 Ų7023%0.23140%0.397CS..EExtended strand (participates in β ladder)trans-12384.3-174.3-54.2-56.3000110.4K429 A439 F440 K443 L446K429-H431 PolarHBondContact O-N 2.85Å; H431-A439 WeakPolarHBondContact O-CA 3.31Å; H431-F440 WeakPolarHBondContact CB-O 3.46Å; H431-F440 PolarHBondContact N-O 3.15Å; H431-F440 VanDerWaalsContact N-O 3.13Å; H431-F440 PolarHBondContact O-N 3.47Å; H431-K443 PolarHBondContact CD2-N 2.65Å; H431-K443 PolarHBondContact NE2-N 3.27Å; H431-L446 HydrophobicContact CB-CB 3.99Å; H431-L446 HydrophobicContact CB-CD2 3.78Å; H431-L446 HydrophobicContact CB-CG 4.49Å
432G80.1Confident81.7Confident44 Ų4471.6 Ų71.645%0.45441%0.405SS..EExtended strand (participates in β ladder)trans-75142.4176.600000113.7L446G432-L446 WeakPolarHBondContact O-CD2 3.3Å
433C85.4Confident81.6Confident2 Ų275.3 Ų75.31%0.01442%0.42CS..  trans-94.8107170.2-173.90000110.4Q435 C436 G437 K438 F440 L446 H453C433-Q435 PolarHBondContact O-N 2.98Å; C433-C436 PolarHBondContact O-N 3.39Å; C433-C436 VanDerWaalsContact O-N 3.17Å; C433-G437 WeakPolarHBondContact O-CA 3.4Å; C433-G437 PolarHBondContact O-N 2.97Å; C433-K438 WeakPolarHBondContact CB-O 3.33Å; C433-K438 PolarHBondContact N-O 2.83Å; C433-F440 HydrophobicContact CB-CE2 4.43Å; C433-L446 HydrophobicContact CB-CD1 3.54Å; C433-H453 VanDerWaalsContact SG-CD2 3.6Å; C433-H453 PolarHBondContact SG-NE2 3.35Å; C433-H453 VanDerWaalsContact SG-NE2 3.38Å
434I79.1Confident81.3Confident173 Ų17375.9 Ų75.989%0.88743%0.432SS*.THydrogen-bonded Turntrans-54.2-40-176.9-56.8173.2000111.6C436I434-C436 VanDerWaalsContact C-N 3.28Å; I434-C436 PolarHBondContact O-N 3.34Å
435Q76.7Confident81.3Confident118 Ų11875.3 Ų75.355%0.55142%0.423SS*.THydrogen-bonded Turntrans-68.3-15.1-176.1-69.7169.5-51.700115.4C433 H453C433-Q435 PolarHBondContact O-N 2.98Å; Q435-H453 PolarHBondContact OE1-CD2 2.77Å; Q435-H453 VanDerWaalsContact OE1-CD2 3.3Å
436C79.4Confident81.6Confident51 Ų5172.5 Ų72.535%0.34541%0.411SS..THydrogen-bonded Turntrans-15718-177.976.60000115.4C433 I434 K438 H449 H453C433-C436 PolarHBondContact O-N 3.39Å; C433-C436 VanDerWaalsContact O-N 3.17Å; I434-C436 VanDerWaalsContact C-N 3.28Å; I434-C436 PolarHBondContact O-N 3.34Å; C436-K438 PolarHBondContact O-N 3.34Å; C436-H449 PolarHBondContact SG-NE2 3.5Å; C436-H453 VanDerWaalsContact SG-CE1 3.5Å; C436-H453 PolarHBondContact SG-NE2 3.4Å; C436-H453 VanDerWaalsContact SG-NE2 3.37Å
437G79.4Confident81.6Confident67 Ų6772.6 Ų72.669%0.69141%0.408SS*.  trans66.6-11.6179.900000117C433 A439C433-G437 WeakPolarHBondContact O-CA 3.4Å; C433-G437 PolarHBondContact O-N 2.97Å; G437-A439 PolarHBondContact O-N 3.46Å
438K81.1Confident81.4Confident127 Ų12771.6 Ų71.655%0.55239%0.394SS*.  trans-66.9122.4-174.1-71.1176.1-176168.40111C433 C436 F440C433-K438 WeakPolarHBondContact CB-O 3.33Å; C433-K438 PolarHBondContact N-O 2.83Å; C436-K438 PolarHBondContact O-N 3.34Å; K438-F440 HydrophobicContact CB-CE2 3.96Å; K438-F440 HydrophobicContact CB-CZ 4.15Å; K438-F440 VanDerWaalsContact O-CE2 3.25Å; K438-F440 WeakPolarHBondContact O-CE2 3.32Å
439A85.4Confident81.5Confident42 Ų4268 Ų6835%0.34738%0.378SS..EExtended strand (participates in β ladder)trans-107.2144.8-177.300000112.7K429 H431 G437K429-A439 HydrophobicContact CB-CB 3.57Å; K429-A439 HydrophobicContact CD-CB 4.42Å; K429-A439 WeakPolarHBondContact CD-O 3.37Å; K429-A439 HydrophobicContact CG-CB 4.48Å; H431-A439 WeakPolarHBondContact O-CA 3.31Å; G437-A439 PolarHBondContact O-N 3.46Å
440F85.5Confident81.2Confident50 Ų5065.7 Ų65.722%0.21937%0.369CS..EExtended strand (participates in β ladder)trans-126.5146.6-174.1-59.3-92.7000112K429 H431 C433 K438 Q442 H445 L446 H449K429-F440 CarbonylContact C-O 3.5Å; K429-F440 VanDerWaalsContact C-O 3.26Å; K429-F440 WeakPolarHBondContact CA-O 3.43Å; H431-F440 WeakPolarHBondContact CB-O 3.46Å; H431-F440 PolarHBondContact N-O 3.15Å; H431-F440 VanDerWaalsContact N-O 3.13Å; H431-F440 PolarHBondContact O-N 3.47Å; C433-F440 HydrophobicContact CB-CE2 4.43Å; K438-F440 HydrophobicContact CB-CE2 3.96Å; K438-F440 HydrophobicContact CB-CZ 4.15Å; K438-F440 VanDerWaalsContact O-CE2 3.25Å; K438-F440 WeakPolarHBondContact O-CE2 3.32Å; F440-Q442 VanDerWaalsContact C-N 3.29Å; F440-Q442 PolarHBondContact O-N 3.36Å; F440-H445 HydrophobicContact CB-CB 4.18Å; F440-H445 HydrophobicContact CD1-CB 3.82Å; F440-H445 HydrophobicContact CG-CB 4.24Å; F440-L446 HydrophobicContact CB-CB 4.39Å; F440-L446 HydrophobicContact CD2-CB 4.06Å; F440-L446 HydrophobicContact CD2-CD1 4.02Å; F440-L446 HydrophobicContact CE2-CD1 4.29Å; F440-L446 HydrophobicContact CG-CB 4.42Å; F440-H449 HydrophobicContact CE1-CB 4.24Å; F440-H449 HydrophobicContact CE2-CB 3.99Å; F440-H449 AromaticContact CE2-CD2 3.29Å; F440-H449 WeakPolarHBondContact CE2-CD2 3.25Å; F440-H449 AromaticContact CE2-CG 3.81Å; F440-H449 HydrophobicContact CZ-CB 3.63Å; F440-H449 AromaticContact CZ-CD2 3.35Å; F440-H449 WeakPolarHBondContact CZ-CD2 3.41Å; F440-H449 AromaticContact CZ-CG 3.45Å; F440-H449 VanDerWaalsContact CZ-CG 3.45Å
441S83.2Confident81.1Confident30 Ų3064 Ų6421%0.2136%0.355CS..SBendtrans-76.7-11.1176.855.90000114.2R423 E428R423-S441 PolarHBondContact NH1-O 2.99Å; E428-S441 WeakPolarHBondContact O-CB 3.47Å
442Q82.4Confident80.6Confident57 Ų5765.9 Ų65.927%0.26637%0.37SS..SBendtrans-138.8136179.1-57.1-177.81100111.8F440 S444 H445 L446F440-Q442 VanDerWaalsContact C-N 3.29Å; F440-Q442 PolarHBondContact O-N 3.36Å; Q442-S444 VanDerWaalsContact C-N 3.26Å; Q442-S444 WeakPolarHBondContact CB-OG 3.36Å; Q442-S444 PolarHBondContact O-N 3.16Å; Q442-S444 PolarHBondContact OE1-OG 3.01Å; Q442-H445 PolarHBondContact O-N 2.82Å; Q442-H445 PolarHBondContact OE1-CE1 2.9Å; Q442-L446 PolarHBondContact O-N 3.14Å
443K79.3Confident80.3Confident138 Ų13867.1 Ų67.160%0.636%0.364SS*.Hα-helixtrans-60.4-32.5179.3-173.8173.8179.7174.90113.1H431 H445 L446 I447H431-K443 PolarHBondContact CD2-N 2.65Å; H431-K443 PolarHBondContact NE2-N 3.27Å; K443-H445 VanDerWaalsContact C-N 3.3Å; K443-H445 PolarHBondContact O-N 2.86Å; K443-L446 PolarHBondContact O-N 2.88Å; K443-I447 HydrophobicContact CG-CD1 3.98Å; K443-I447 HydrophobicContact CG-CG1 4.37Å; K443-I447 WeakPolarHBondContact O-CG1 3.31Å; K443-I447 PolarHBondContact O-N 3.13Å
444S78.6Confident79.7Confident65 Ų6570.5 Ų70.546%0.45539%0.385SS..Hα-helixtrans-58.3-38.6173.1490000113.1Q442 S448Q442-S444 VanDerWaalsContact C-N 3.26Å; Q442-S444 WeakPolarHBondContact CB-OG 3.36Å; Q442-S444 PolarHBondContact O-N 3.16Å; Q442-S444 PolarHBondContact OE1-OG 3.01Å; S444-S448 WeakPolarHBondContact O-CB 3.43Å; S444-S448 PolarHBondContact O-N 3.24Å; S444-S448 VanDerWaalsContact O-N 3.11Å
445H82.6Confident79.4Confident76 Ų7664 Ų6435%0.35236%0.36SS..Hα-helixtrans-75.2-38177.2-64.1148.8000112F440 Q442 K443 H449F440-H445 HydrophobicContact CB-CB 4.18Å; F440-H445 HydrophobicContact CD1-CB 3.82Å; F440-H445 HydrophobicContact CG-CB 4.24Å; Q442-H445 PolarHBondContact O-N 2.82Å; Q442-H445 PolarHBondContact OE1-CE1 2.9Å; K443-H445 VanDerWaalsContact C-N 3.3Å; K443-H445 PolarHBondContact O-N 2.86Å; H445-H449 WeakPolarHBondContact O-CB 3.45Å; H445-H449 PolarHBondContact O-N 2.82Å
446L84Confident79.3Confident19 Ų1963.1 Ų63.110%0.09936%0.356CS..Hα-helixtrans-59.8-52.7171.3173.161.2000111.3H431 G432 C433 F440 Q442 K443 S448 H449 Q450H431-L446 HydrophobicContact CB-CB 3.99Å; H431-L446 HydrophobicContact CB-CD2 3.78Å; H431-L446 HydrophobicContact CB-CG 4.49Å; G432-L446 WeakPolarHBondContact O-CD2 3.3Å; C433-L446 HydrophobicContact CB-CD1 3.54Å; F440-L446 HydrophobicContact CB-CB 4.39Å; F440-L446 HydrophobicContact CD2-CB 4.06Å; F440-L446 HydrophobicContact CD2-CD1 4.02Å; F440-L446 HydrophobicContact CE2-CD1 4.29Å; F440-L446 HydrophobicContact CG-CB 4.42Å; Q442-L446 PolarHBondContact O-N 3.14Å; K443-L446 PolarHBondContact O-N 2.88Å; L446-S448 VanDerWaalsContact C-N 3.33Å; L446-S448 PolarHBondContact O-N 3.41Å; L446-H449 CarbonylContact O-C 3.56Å; L446-H449 WeakPolarHBondContact O-CA 3.43Å; L446-H449 WeakPolarHBondContact O-CB 3.33Å; L446-H449 PolarHBondContact O-N 3.34Å; L446-Q450 HydrophobicContact CD1-CG 4.08Å; L446-Q450 HydrophobicContact CG-CG 4.43Å; L446-Q450 WeakPolarHBondContact O-CG 3.34Å; L446-Q450 PolarHBondContact O-N 2.98Å
447I80.1Confident79.3Confident82 Ų8266.2 Ų66.242%0.42136%0.364SS..Hα-helixtrans-56.3-49.5179.2-68.1165.5000110.1K443 H449 Q450 M451K443-I447 HydrophobicContact CG-CD1 3.98Å; K443-I447 HydrophobicContact CG-CG1 4.37Å; K443-I447 WeakPolarHBondContact O-CG1 3.31Å; K443-I447 PolarHBondContact O-N 3.13Å; I447-H449 PolarHBondContact O-N 3.2Å; I447-H449 VanDerWaalsContact O-N 3.11Å; I447-Q450 PolarHBondContact O-N 3.31Å; I447-Q450 VanDerWaalsContact O-N 3.12Å; I447-M451 VanDerWaalsContact O-CG 3.3Å; I447-M451 WeakPolarHBondContact O-CG 3.44Å; I447-M451 PolarHBondContact O-N 2.63Å
448S75.9Confident79.3Confident18 Ų1866.8 Ų66.813%0.12636%0.355CS..Hα-helixtrans-62.3-19.31771770000114.4S444 L446 R470S444-S448 WeakPolarHBondContact O-CB 3.43Å; S444-S448 PolarHBondContact O-N 3.24Å; S444-S448 VanDerWaalsContact O-N 3.11Å; L446-S448 VanDerWaalsContact C-N 3.33Å; L446-S448 PolarHBondContact O-N 3.41Å; S448-R470 VanDerWaalsContact OG-CZ 3.26Å; S448-R470 PolarHBondContact OG-NE 2.99Å; S448-R470 PolarHBondContact OG-NH2 3.48Å
449H81.2Confident79.4Confident24 Ų2464.1 Ų64.111%0.11134%0.344CS..Hα-helixtrans-89.7-32.6174.9172.449.9000112.2C436 F440 H445 L446 I447 M451 T452 H453C436-H449 PolarHBondContact SG-NE2 3.5Å; F440-H449 HydrophobicContact CE1-CB 4.24Å; F440-H449 HydrophobicContact CE2-CB 3.99Å; F440-H449 AromaticContact CE2-CD2 3.29Å; F440-H449 WeakPolarHBondContact CE2-CD2 3.25Å; F440-H449 AromaticContact CE2-CG 3.81Å; F440-H449 HydrophobicContact CZ-CB 3.63Å; F440-H449 AromaticContact CZ-CD2 3.35Å; F440-H449 WeakPolarHBondContact CZ-CD2 3.41Å; F440-H449 AromaticContact CZ-CG 3.45Å; F440-H449 VanDerWaalsContact CZ-CG 3.45Å; H445-H449 WeakPolarHBondContact O-CB 3.45Å; H445-H449 PolarHBondContact O-N 2.82Å; L446-H449 CarbonylContact O-C 3.56Å; L446-H449 WeakPolarHBondContact O-CA 3.43Å; L446-H449 WeakPolarHBondContact O-CB 3.33Å; L446-H449 PolarHBondContact O-N 3.34Å; I447-H449 PolarHBondContact O-N 3.2Å; I447-H449 VanDerWaalsContact O-N 3.11Å; H449-M451 PolarHBondContact O-N 2.85Å; H449-T452 PolarHBondContact CE1-OG1 3.11Å; H449-T452 PolarHBondContact ND1-OG1 3.07Å; H449-T452 WeakPolarHBondContact O-CA 3.47Å; H449-T452 WeakPolarHBondContact O-CB 3.23Å; H449-T452 PolarHBondContact O-N 3.06Å; H449-T452 PolarHBondContact O-OG1 2.88Å; H449-H453 AromaticContact CD2-NE2 3.84Å; H449-H453 AromaticContact CE1-CE1 3.53Å; H449-H453 AromaticContact CE1-NE2 3.24Å; H449-H453 PolarHBondContact CE1-NE2 2.9Å; H449-H453 AromaticContact NE2-CE1 3.72Å; H449-H453 AromaticContact NE2-NE2 3.07Å; H449-H453 PolarHBondContact NE2-NE2 3.43Å
450Q78.4Confident79.2Confident76 Ų7667.4 Ų67.436%0.35535%0.354SS..Hα-helixtrans-58.6-36.3172.6-68.8172.2-76.200111.1L446 I447 T452 H453 T454L446-Q450 HydrophobicContact CD1-CG 4.08Å; L446-Q450 HydrophobicContact CG-CG 4.43Å; L446-Q450 WeakPolarHBondContact O-CG 3.34Å; L446-Q450 PolarHBondContact O-N 2.98Å; I447-Q450 PolarHBondContact O-N 3.31Å; I447-Q450 VanDerWaalsContact O-N 3.12Å; Q450-T452 PolarHBondContact O-N 3.07Å; Q450-H453 PolarHBondContact O-N 3.46Å; Q450-T454 PolarHBondContact O-N 2.99Å; Q450-T454 VanDerWaalsContact O-N 3.14Å
451M79.4Confident79.3Confident36 Ų3665 Ų6518%0.17734%0.344CS..THydrogen-bonded Turntrans-60-13.8171.1-35.5-50-77.500114.5I447 H449 G455 E456 P458I447-M451 VanDerWaalsContact O-CG 3.3Å; I447-M451 WeakPolarHBondContact O-CG 3.44Å; I447-M451 PolarHBondContact O-N 2.63Å; H449-M451 PolarHBondContact O-N 2.85Å; M451-G455 PolarHBondContact O-N 3.02Å; M451-E456 HydrophobicContact CE-CB 3.63Å; M451-E456 WeakPolarHBondContact CE-OE2 3.5Å; M451-P458 HydrophobicContact CE-CG 3.97Å
452T76Confident79.3Confident88 Ų8869 Ų6954%0.5437%0.372SS..THydrogen-bonded Turntrans-86.3-15.1173.866.80000113.3H449 Q450H449-T452 PolarHBondContact CE1-OG1 3.11Å; H449-T452 PolarHBondContact ND1-OG1 3.07Å; H449-T452 WeakPolarHBondContact O-CA 3.47Å; H449-T452 WeakPolarHBondContact O-CB 3.23Å; H449-T452 PolarHBondContact O-N 3.06Å; H449-T452 PolarHBondContact O-OG1 2.88Å; Q450-T452 PolarHBondContact O-N 3.07Å
453H73.9Confident79.2Confident71 Ų7173.1 Ų73.133%0.32939%0.389SS..THydrogen-bonded Turntrans-95.7-43.8174.1-56.5-53.4000111.6C433 Q435 C436 H449 Q450 G455C433-H453 VanDerWaalsContact SG-CD2 3.6Å; C433-H453 PolarHBondContact SG-NE2 3.35Å; C433-H453 VanDerWaalsContact SG-NE2 3.38Å; Q435-H453 PolarHBondContact OE1-CD2 2.77Å; Q435-H453 VanDerWaalsContact OE1-CD2 3.3Å; C436-H453 VanDerWaalsContact SG-CE1 3.5Å; C436-H453 PolarHBondContact SG-NE2 3.4Å; C436-H453 VanDerWaalsContact SG-NE2 3.37Å; H449-H453 AromaticContact CD2-NE2 3.84Å; H449-H453 AromaticContact CE1-CE1 3.53Å; H449-H453 AromaticContact CE1-NE2 3.24Å; H449-H453 PolarHBondContact CE1-NE2 2.9Å; H449-H453 AromaticContact NE2-CE1 3.72Å; H449-H453 AromaticContact NE2-NE2 3.07Å; H449-H453 PolarHBondContact NE2-NE2 3.43Å; Q450-H453 PolarHBondContact O-N 3.46Å; H453-G455 PolarHBondContact O-N 3.17Å
454T72.4Confident79.3Confident72 Ų7269.1 Ų69.144%0.44238%0.378SS..SBendtrans-75.1-12.9175.664.20000113Q450 E456Q450-T454 PolarHBondContact O-N 2.99Å; Q450-T454 VanDerWaalsContact O-N 3.14Å; T454-E456 WeakPolarHBondContact CB-OE1 3.41Å; T454-E456 PolarHBondContact O-N 2.83Å; T454-E456 VanDerWaalsContact O-N 3.11Å; T454-E456 WeakPolarHBondContact OG1-CB 3.39Å; T454-E456 WeakPolarHBondContact OG1-CG 3.39Å; T454-E456 PolarHBondContact OG1-OE1 3.01Å
455G73.1Confident79.3Confident37 Ų3768.6 Ų68.638%0.38138%0.383SS..  trans71.3-3.6-176.400000114.5M451 H453 K457M451-G455 PolarHBondContact O-N 3.02Å; H453-G455 PolarHBondContact O-N 3.17Å; G455-K457 WeakPolarHBondContact O-CD 3.34Å; G455-K457 WeakPolarHBondContact O-CG 3.44Å; G455-K457 PolarHBondContact O-N 2.9Å
456E73.6Confident79.1Confident100 Ų10071.2 Ų71.247%0.46739%0.393SS..  trans-56.2129.6-176.6-78.4170.2-111.900112.6M451 T454M451-E456 HydrophobicContact CE-CB 3.63Å; M451-E456 WeakPolarHBondContact CE-OE2 3.5Å; T454-E456 WeakPolarHBondContact CB-OE1 3.41Å; T454-E456 PolarHBondContact O-N 2.83Å; T454-E456 VanDerWaalsContact O-N 3.11Å; T454-E456 WeakPolarHBondContact OG1-CB 3.39Å; T454-E456 WeakPolarHBondContact OG1-CG 3.39Å; T454-E456 PolarHBondContact OG1-OE1 3.01Å
457K79.6Confident79.1Confident115 Ų11572 Ų7250%0.540%0.403SS..  trans-133.273.5-178.5-73151.2-174.4162.10110G455 F459 A467 F468G455-K457 WeakPolarHBondContact O-CD 3.34Å; G455-K457 WeakPolarHBondContact O-CG 3.44Å; G455-K457 PolarHBondContact O-N 2.9Å; K457-F459 PolarHBondContact O-N 3.23Å; K457-A467 HydrophobicContact CB-CB 3.44Å; K457-A467 VanDerWaalsContact CB-CB 3.44Å; K457-A467 HydrophobicContact CD-CB 4.13Å; K457-A467 HydrophobicContact CG-CB 4.32Å; K457-F468 CarbonylContact C-O 3.13Å; K457-F468 VanDerWaalsContact C-O 3.23Å; K457-F468 VanDerWaalsContact CA-O 3.3Å; K457-F468 WeakPolarHBondContact CA-O 3.3Å
458P79.4Confident79.2Confident79 Ų7970.2 Ų70.251%0.51339%0.392SS..  trans-62.6-13.4-172.1-23.835.4000114.9M451M451-P458 HydrophobicContact CE-CG 3.97Å
459F83.6Confident79.4Confident72 Ų7270.8 Ų70.832%0.31640%0.396SS..EExtended strand (participates in β ladder)trans-102.381.9-176.9-53.5-73.8000110.2K457 F468 R470 K471 L474K457-F459 PolarHBondContact O-N 3.23Å; F459-F468 HydrophobicContact CB-CB 4.36Å; F459-F468 WeakPolarHBondContact CB-O 3.24Å; F459-F468 WeakPolarHBondContact CD2-O 3.37Å; F459-F468 PolarHBondContact N-O 3.27Å; F459-F468 VanDerWaalsContact N-O 3.14Å; F459-F468 PolarHBondContact O-N 3.2Å; F459-R470 VanDerWaalsContact CD2-C 3.4Å; F459-K471 HydrophobicContact CD1-CB 3.74Å; F459-K471 HydrophobicContact CD1-CG 4.14Å; F459-K471 VanDerWaalsContact CD2-N 3.29Å; F459-K471 HydrophobicContact CE1-CB 3.68Å; F459-K471 HydrophobicContact CE1-CD 4.48Å; F459-K471 HydrophobicContact CE1-CG 4.27Å; F459-K471 HydrophobicContact CG-CB 4.2Å; F459-K471 HydrophobicContact CZ-CB 4.09Å; F459-L474 HydrophobicContact CB-CB 3.92Å; F459-L474 HydrophobicContact CB-CD2 3.82Å; F459-L474 HydrophobicContact CB-CG 4.49Å
460I81.6Confident79.2Confident110 Ų11074.7 Ų74.756%0.56441%0.409SS*.EExtended strand (participates in β ladder)trans-82.9139.1-179.5-52.9-180000111.1A467I460-A467 HydrophobicContact CG1-CB 3.96Å
461C87Confident79.3Confident1 Ų177.8 Ų77.81%0.00742%0.422CS..  trans-89109.6173.9-1660000111.7K463 C464 G465 K466 F468 L474 H481C461-K463 PolarHBondContact O-N 3.33Å; C461-K463 VanDerWaalsContact O-N 3.12Å; C461-C464 PolarHBondContact O-N 2.96Å; C461-C464 VanDerWaalsContact O-N 3.13Å; C461-G465 PolarHBondContact O-N 3.42Å; C461-K466 VanDerWaalsContact CB-O 3.24Å; C461-K466 WeakPolarHBondContact CB-O 3.31Å; C461-K466 PolarHBondContact N-O 3.39Å; C461-F468 HydrophobicContact CB-CE2 4.5Å; C461-L474 HydrophobicContact CB-CD1 3.53Å; C461-H481 VanDerWaalsContact SG-CD2 3.59Å
462S84Confident79.4Confident114 Ų11480 Ų8080%0.79744%0.441SS*.THydrogen-bonded Turntrans-55.5-27.8-179.950.30000115.1
463K79.6Confident79.7Confident143 Ų14378.8 Ų78.862%0.62243%0.429SS*.THydrogen-bonded Turntrans-79.9-14.5179.7-76.3-168.2170.9-169.10115.2C461 H481C461-K463 PolarHBondContact O-N 3.33Å; C461-K463 VanDerWaalsContact O-N 3.12Å; K463-H481 HydrophobicContact CD-CB 3.62Å; K463-H481 PolarHBondContact NZ-O 3.34Å
464C81.4Confident80.3Confident53 Ų5376.3 Ų76.336%0.35842%0.418SS..THydrogen-bonded Turntrans-158.514.8-174.275.20000115.8C461 K466 H477 H481C461-C464 PolarHBondContact O-N 2.96Å; C461-C464 VanDerWaalsContact O-N 3.13Å; C464-K466 PolarHBondContact O-N 3.42Å; C464-H477 PolarHBondContact SG-NE2 2.97Å; C464-H481 VanDerWaalsContact SG-CE1 3.5Å; C464-H481 PolarHBondContact SG-NE2 3.29Å
465G79.2Confident80.8Confident54 Ų5476 Ų7656%0.55742%0.416SS*.  trans66.6-10.6-179.900000116.6C461 A467C461-G465 PolarHBondContact O-N 3.42Å; G465-A467 PolarHBondContact O-N 3.13Å
466K78.6Confident81.4Confident132 Ų13279.8 Ų79.857%0.57442%0.419SS*.  trans-65.1123.7-175.4-70.8-176.6-179.4179.40110.8C461 C464 F468C461-K466 VanDerWaalsContact CB-O 3.24Å; C461-K466 WeakPolarHBondContact CB-O 3.31Å; C461-K466 PolarHBondContact N-O 3.39Å; C464-K466 PolarHBondContact O-N 3.42Å; K466-F468 HydrophobicContact CB-CE2 4Å; K466-F468 HydrophobicContact CB-CZ 4.18Å; K466-F468 VanDerWaalsContact O-CE2 3.24Å; K466-F468 WeakPolarHBondContact O-CE2 3.3Å
467A82.8Confident81.9Confident36 Ų3676.2 Ų76.230%0.29840%0.402SS..EExtended strand (participates in β ladder)trans-107.4141.5-173.100000112.1K457 I460 G465K457-A467 HydrophobicContact CB-CB 3.44Å; K457-A467 VanDerWaalsContact CB-CB 3.44Å; K457-A467 HydrophobicContact CD-CB 4.13Å; K457-A467 HydrophobicContact CG-CB 4.32Å; I460-A467 HydrophobicContact CG1-CB 3.96Å; G465-A467 PolarHBondContact O-N 3.13Å
468F82.9Confident82.1Confident43 Ų4374.2 Ų74.219%0.18940%0.395CS..EExtended strand (participates in β ladder)trans-126.1150.6-176.1-58.5-90.5000111.9K457 F459 C461 K466 Q473 L474 H477K457-F468 CarbonylContact C-O 3.13Å; K457-F468 VanDerWaalsContact C-O 3.23Å; K457-F468 VanDerWaalsContact CA-O 3.3Å; K457-F468 WeakPolarHBondContact CA-O 3.3Å; F459-F468 HydrophobicContact CB-CB 4.36Å; F459-F468 WeakPolarHBondContact CB-O 3.24Å; F459-F468 WeakPolarHBondContact CD2-O 3.37Å; F459-F468 PolarHBondContact N-O 3.27Å; F459-F468 VanDerWaalsContact N-O 3.14Å; F459-F468 PolarHBondContact O-N 3.2Å; C461-F468 HydrophobicContact CB-CE2 4.5Å; K466-F468 HydrophobicContact CB-CE2 4Å; K466-F468 HydrophobicContact CB-CZ 4.18Å; K466-F468 VanDerWaalsContact O-CE2 3.24Å; K466-F468 WeakPolarHBondContact O-CE2 3.3Å; F468-Q473 HydrophobicContact CB-CB 4.03Å; F468-Q473 HydrophobicContact CD1-CB 3.74Å; F468-Q473 HydrophobicContact CG-CB 4.11Å; F468-L474 HydrophobicContact CB-CB 4.41Å; F468-L474 HydrophobicContact CD2-CB 4.02Å; F468-L474 HydrophobicContact CD2-CD1 4.03Å; F468-L474 HydrophobicContact CE2-CD1 4.27Å; F468-L474 HydrophobicContact CG-CB 4.4Å; F468-H477 HydrophobicContact CE1-CB 4.17Å; F468-H477 HydrophobicContact CE2-CB 3.9Å; F468-H477 AromaticContact CE2-CD2 3.31Å; F468-H477 WeakPolarHBondContact CE2-CD2 3.32Å; F468-H477 AromaticContact CE2-CG 3.81Å; F468-H477 HydrophobicContact CZ-CB 3.54Å; F468-H477 AromaticContact CZ-CD2 3.35Å; F468-H477 WeakPolarHBondContact CZ-CD2 3.29Å; F468-H477 AromaticContact CZ-CG 3.44Å; F468-H477 VanDerWaalsContact CZ-CG 3.44Å
469S79.5Confident82.5Confident31 Ų3173 Ų7322%0.21738%0.38CS..SBendtrans-85.7-5.8176.658.80000113.8
470R78Confident82.4Confident105 Ų10574 Ų7440%0.39639%0.392SS..SBendtrans-137.2134.4174.7-60.9-176.2-179.8-178.81.5112.1S448 F459 S472 Q473 L474S448-R470 VanDerWaalsContact OG-CZ 3.26Å; S448-R470 PolarHBondContact OG-NE 2.99Å; S448-R470 PolarHBondContact OG-NH2 3.48Å; F459-R470 VanDerWaalsContact CD2-C 3.4Å; R470-S472 PolarHBondContact O-N 2.72Å; R470-S472 VanDerWaalsContact O-N 3.16Å; R470-Q473 HydrophobicContact CB-CG 4.1Å; R470-Q473 WeakPolarHBondContact O-CB 3.39Å; R470-Q473 PolarHBondContact O-N 2.65Å; R470-L474 PolarHBondContact O-N 2.95Å
471K78.9Confident82.4Confident142 Ų14271.7 Ų71.762%0.61738%0.378SS*.Hα-helixtrans-52.8-37.3175.3-168.6173-178.7174.90113.3F459 Q473 L474 V475F459-K471 HydrophobicContact CD1-CB 3.74Å; F459-K471 HydrophobicContact CD1-CG 4.14Å; F459-K471 VanDerWaalsContact CD2-N 3.29Å; F459-K471 HydrophobicContact CE1-CB 3.68Å; F459-K471 HydrophobicContact CE1-CD 4.48Å; F459-K471 HydrophobicContact CE1-CG 4.27Å; F459-K471 HydrophobicContact CG-CB 4.2Å; F459-K471 HydrophobicContact CZ-CB 4.09Å; K471-Q473 VanDerWaalsContact C-N 3.31Å; K471-Q473 PolarHBondContact O-N 3.02Å; K471-L474 PolarHBondContact O-N 2.76Å; K471-V475 HydrophobicContact CG-CG2 4.47Å; K471-V475 WeakPolarHBondContact O-CG2 3.37Å; K471-V475 PolarHBondContact O-N 3.38Å
472S81.2Confident82.1Confident83 Ų8375.2 Ų75.258%0.5840%0.4SS*.Hα-helixtrans-66.3-29177.553.20000113.7R470 R476R470-S472 PolarHBondContact O-N 2.72Å; R470-S472 VanDerWaalsContact O-N 3.16Å; S472-R476 VanDerWaalsContact O-CB 3.27Å; S472-R476 WeakPolarHBondContact O-CB 3.47Å; S472-R476 PolarHBondContact O-N 3.28Å; S472-R476 VanDerWaalsContact O-N 3.14Å
473Q83.8Confident81.9Confident62 Ų6272.1 Ų72.129%0.2939%0.386SS..Hα-helixtrans-73.5-40.9172.8-65.7170.3-12.100111F468 R470 K471 R476 H477F468-Q473 HydrophobicContact CB-CB 4.03Å; F468-Q473 HydrophobicContact CD1-CB 3.74Å; F468-Q473 HydrophobicContact CG-CB 4.11Å; R470-Q473 HydrophobicContact CB-CG 4.1Å; R470-Q473 WeakPolarHBondContact O-CB 3.39Å; R470-Q473 PolarHBondContact O-N 2.65Å; K471-Q473 VanDerWaalsContact C-N 3.31Å; K471-Q473 PolarHBondContact O-N 3.02Å; Q473-R476 PolarHBondContact O-N 3.25Å; Q473-H477 WeakPolarHBondContact O-CB 3.48Å; Q473-H477 PolarHBondContact O-N 3.34Å
474L85.9Confident82Confident18 Ų1869.9 Ų69.99%0.09438%0.378CS..Hα-helixtrans-60.1-50173.5172.261.7000111.5F459 C461 F468 R470 K471 R476 H477 Q478F459-L474 HydrophobicContact CB-CB 3.92Å; F459-L474 HydrophobicContact CB-CD2 3.82Å; F459-L474 HydrophobicContact CB-CG 4.49Å; C461-L474 HydrophobicContact CB-CD1 3.53Å; F468-L474 HydrophobicContact CB-CB 4.41Å; F468-L474 HydrophobicContact CD2-CB 4.02Å; F468-L474 HydrophobicContact CD2-CD1 4.03Å; F468-L474 HydrophobicContact CE2-CD1 4.27Å; F468-L474 HydrophobicContact CG-CB 4.4Å; R470-L474 PolarHBondContact O-N 2.95Å; K471-L474 PolarHBondContact O-N 2.76Å; L474-R476 VanDerWaalsContact C-N 3.3Å; L474-R476 PolarHBondContact O-N 3.32Å; L474-H477 CarbonylContact O-C 3.54Å; L474-H477 WeakPolarHBondContact O-CA 3.33Å; L474-H477 WeakPolarHBondContact O-CB 3.37Å; L474-H477 PolarHBondContact O-N 3.49Å; L474-Q478 HydrophobicContact CD1-CG 4.1Å; L474-Q478 HydrophobicContact CG-CG 4.44Å; L474-Q478 WeakPolarHBondContact O-CG 3.38Å; L474-Q478 PolarHBondContact O-N 3.35Å
475V84Confident82.3Confident65 Ų6573.5 Ų73.539%0.39439%0.388SS..Hα-helixtrans-59.4-41.5178.2171.20000111.4K471 H477 Q478K471-V475 HydrophobicContact CG-CG2 4.47Å; K471-V475 WeakPolarHBondContact O-CG2 3.37Å; K471-V475 PolarHBondContact O-N 3.38Å; V475-H477 VanDerWaalsContact C-N 3.32Å; V475-H477 PolarHBondContact O-N 3.43Å; V475-Q478 PolarHBondContact O-N 3.06Å
476R84.1Confident82.6Confident117 Ų11774.3 Ų74.344%0.44238%0.383SS..Hα-helixtrans-66-33.5175.4-168176.374.6146.1-1.8112.6S472 Q473 L474 E498S472-R476 VanDerWaalsContact O-CB 3.27Å; S472-R476 WeakPolarHBondContact O-CB 3.47Å; S472-R476 PolarHBondContact O-N 3.28Å; S472-R476 VanDerWaalsContact O-N 3.14Å; Q473-R476 PolarHBondContact O-N 3.25Å; L474-R476 VanDerWaalsContact C-N 3.3Å; L474-R476 PolarHBondContact O-N 3.32Å; R476-E498 VanDerWaalsContact CD-CD 3.44Å; R476-E498 VanDerWaalsContact CD-OE1 3.29Å; R476-E498 WeakPolarHBondContact CD-OE1 3.38Å; R476-E498 HydrophobicContact CG-CG 4.17Å; R476-E498 IonicContact CZ-OE1 3.65Å; R476-E498 VanDerWaalsContact CZ-OE1 3.29Å; R476-E498 IonicContact CZ-OE2 3.14Å; R476-E498 IonicContact NE-OE1 3.6Å; R476-E498 PolarHBondContact NE-OE1 3.14Å; R476-E498 IonicContact NE-OE2 3.72Å; R476-E498 IonicContact NH1-OE1 3.33Å; R476-E498 PolarHBondContact NH1-OE1 3.32Å; R476-E498 IonicContact NH1-OE2 3.27Å; R476-E498 PolarHBondContact NH1-OE2 2.96Å
477H85.4Confident83.2Confident26 Ų2671.6 Ų71.612%0.1237%0.37CS..Hα-helixtrans-73.9-35.9173.3175.944.2000112.9C464 F468 Q473 L474 V475 R479 T480 H481C464-H477 PolarHBondContact SG-NE2 2.97Å; F468-H477 HydrophobicContact CE1-CB 4.17Å; F468-H477 HydrophobicContact CE2-CB 3.9Å; F468-H477 AromaticContact CE2-CD2 3.31Å; F468-H477 WeakPolarHBondContact CE2-CD2 3.32Å; F468-H477 AromaticContact CE2-CG 3.81Å; F468-H477 HydrophobicContact CZ-CB 3.54Å; F468-H477 AromaticContact CZ-CD2 3.35Å; F468-H477 WeakPolarHBondContact CZ-CD2 3.29Å; F468-H477 AromaticContact CZ-CG 3.44Å; F468-H477 VanDerWaalsContact CZ-CG 3.44Å; Q473-H477 WeakPolarHBondContact O-CB 3.48Å; Q473-H477 PolarHBondContact O-N 3.34Å; L474-H477 CarbonylContact O-C 3.54Å; L474-H477 WeakPolarHBondContact O-CA 3.33Å; L474-H477 WeakPolarHBondContact O-CB 3.37Å; L474-H477 PolarHBondContact O-N 3.49Å; V475-H477 VanDerWaalsContact C-N 3.32Å; V475-H477 PolarHBondContact O-N 3.43Å; H477-R479 PolarHBondContact O-N 3.31Å; H477-R479 VanDerWaalsContact O-N 3.12Å; H477-T480 PolarHBondContact CE1-OG1 3.03Å; H477-T480 VanDerWaalsContact CE1-OG1 3.26Å; H477-T480 PolarHBondContact ND1-OG1 3.3Å; H477-T480 WeakPolarHBondContact O-CB 3.35Å; H477-T480 PolarHBondContact O-N 3.41Å; H477-T480 PolarHBondContact O-OG1 3.11Å; H477-H481 AromaticContact CD2-NE2 3.82Å; H477-H481 AromaticContact CE1-CE1 3.74Å; H477-H481 AromaticContact CE1-NE2 3.24Å; H477-H481 PolarHBondContact CE1-NE2 3.12Å; H477-H481 AromaticContact NE2-CD2 3.92Å; H477-H481 AromaticContact NE2-CE1 3.81Å; H477-H481 AromaticContact NE2-NE2 3.01Å; H477-H481 PolarHBondContact NE2-NE2 2.88Å
478Q84Confident83.4Confident73 Ų7376.1 Ų76.134%0.34139%0.385SS..Hα-helixtrans-56.8-31.4178.3-76.2170.1-53.300112.1L474 V475 T480 H481 T482L474-Q478 HydrophobicContact CD1-CG 4.1Å; L474-Q478 HydrophobicContact CG-CG 4.44Å; L474-Q478 WeakPolarHBondContact O-CG 3.38Å; L474-Q478 PolarHBondContact O-N 3.35Å; V475-Q478 PolarHBondContact O-N 3.06Å; Q478-T480 PolarHBondContact O-N 3.03Å; Q478-H481 WeakPolarHBondContact O-CA 3.14Å; Q478-H481 WeakPolarHBondContact O-CB 3.27Å; Q478-H481 PolarHBondContact O-N 3.41Å; Q478-T482 PolarHBondContact O-N 3.11Å; Q478-T482 VanDerWaalsContact O-N 3.15Å; Q478-T482 PolarHBondContact O-OG1 2.92Å
479R86.1Confident83.8Confident54 Ų5474 Ų7420%0.20438%0.376CS..Hα-helixtrans-58.1-26.9170.8-62.1-172.6178152.84.6114.8H477 H481 T482 G483 E484 S497H477-R479 PolarHBondContact O-N 3.31Å; H477-R479 VanDerWaalsContact O-N 3.12Å; R479-H481 PolarHBondContact O-N 2.92Å; R479-T482 WeakPolarHBondContact CA-OG1 3.39Å; R479-G483 WeakPolarHBondContact O-CA 3.38Å; R479-G483 PolarHBondContact O-N 3.07Å; R479-E484 HydrophobicContact CB-CB 4.15Å; R479-E484 HydrophobicContact CG-CB 3.94Å; R479-E484 IonicContact NE-OE2 3.99Å; R479-E484 PolarHBondContact O-N 3.24Å; R479-S497 PolarHBondContact NH1-O 3.49Å
480T82.8Confident84.2Confident92 Ų9277.9 Ų77.956%0.56440%0.403SS*.Hα-helixtrans-73.2-13.5174.372.60000112.7H477 Q478H477-T480 PolarHBondContact CE1-OG1 3.03Å; H477-T480 VanDerWaalsContact CE1-OG1 3.26Å; H477-T480 PolarHBondContact ND1-OG1 3.3Å; H477-T480 WeakPolarHBondContact O-CB 3.35Å; H477-T480 PolarHBondContact O-N 3.41Å; H477-T480 PolarHBondContact O-OG1 3.11Å; Q478-T480 PolarHBondContact O-N 3.03Å
481H80.3Confident84.6Confident61 Ų6177.8 Ų77.828%0.28241%0.407SS..Hα-helixtrans-106.4-16.6177.3-56.6-59.8000114.1C461 K463 C464 H477 Q478 R479C461-H481 VanDerWaalsContact SG-CD2 3.59Å; K463-H481 HydrophobicContact CD-CB 3.62Å; K463-H481 PolarHBondContact NZ-O 3.34Å; C464-H481 VanDerWaalsContact SG-CE1 3.5Å; C464-H481 PolarHBondContact SG-NE2 3.29Å; H477-H481 AromaticContact CD2-NE2 3.82Å; H477-H481 AromaticContact CE1-CE1 3.74Å; H477-H481 AromaticContact CE1-NE2 3.24Å; H477-H481 PolarHBondContact CE1-NE2 3.12Å; H477-H481 AromaticContact NE2-CD2 3.92Å; H477-H481 AromaticContact NE2-CE1 3.81Å; H477-H481 AromaticContact NE2-NE2 3.01Å; H477-H481 PolarHBondContact NE2-NE2 2.88Å; Q478-H481 WeakPolarHBondContact O-CA 3.14Å; Q478-H481 WeakPolarHBondContact O-CB 3.27Å; Q478-H481 PolarHBondContact O-N 3.41Å; R479-H481 PolarHBondContact O-N 2.92Å
482T81Confident84.9Confident75 Ų7573.2 Ų73.246%0.4639%0.392SS..Hα-helixtrans-100.5-14.6172.256.10000112.5Q478 R479 E484Q478-T482 PolarHBondContact O-N 3.11Å; Q478-T482 VanDerWaalsContact O-N 3.15Å; Q478-T482 PolarHBondContact O-OG1 2.92Å; R479-T482 WeakPolarHBondContact CA-OG1 3.39Å; T482-E484 VanDerWaalsContact CB-OE1 3.27Å; T482-E484 WeakPolarHBondContact CB-OE1 3.07Å; T482-E484 PolarHBondContact O-N 3.38Å; T482-E484 VanDerWaalsContact OG1-CD 3.24Å; T482-E484 WeakPolarHBondContact OG1-CG 3.4Å; T482-E484 PolarHBondContact OG1-OE1 3.36Å
483G80.5Confident85Confident50 Ų5071.3 Ų71.352%0.51539%0.386SS..  trans76.20.5-174.700000113.9R479 K485R479-G483 WeakPolarHBondContact O-CA 3.38Å; R479-G483 PolarHBondContact O-N 3.07Å; G483-K485 WeakPolarHBondContact O-CG 3.09Å; G483-K485 PolarHBondContact O-N 3.37Å
484E82Confident85Confident96 Ų9674.1 Ų74.145%0.44940%0.397SS..  trans-52.7123.5-178.6-83.3165.9-11500112.7R479 T482R479-E484 HydrophobicContact CB-CB 4.15Å; R479-E484 HydrophobicContact CG-CB 3.94Å; R479-E484 IonicContact NE-OE2 3.99Å; R479-E484 PolarHBondContact O-N 3.24Å; T482-E484 VanDerWaalsContact CB-OE1 3.27Å; T482-E484 WeakPolarHBondContact CB-OE1 3.07Å; T482-E484 PolarHBondContact O-N 3.38Å; T482-E484 VanDerWaalsContact OG1-CD 3.24Å; T482-E484 WeakPolarHBondContact OG1-CG 3.4Å; T482-E484 PolarHBondContact OG1-OE1 3.36Å
485K86.4Confident85.1Confident128 Ų12874.6 Ų74.656%0.55740%0.404SS*.  trans-128.874.6179-75158.7164.3-170.40110.6G483 Y487 A495 F496G483-K485 WeakPolarHBondContact O-CG 3.09Å; G483-K485 PolarHBondContact O-N 3.37Å; K485-Y487 PolarHBondContact O-N 3.3Å; K485-A495 HydrophobicContact CB-CB 3.55Å; K485-A495 HydrophobicContact CD-CB 4.18Å; K485-A495 VanDerWaalsContact CD-O 3.25Å; K485-A495 WeakPolarHBondContact CD-O 3.19Å; K485-A495 WeakPolarHBondContact CE-O 3.38Å; K485-A495 HydrophobicContact CG-CB 4.42Å; K485-F496 CarbonylContact C-O 3.53Å; K485-F496 WeakPolarHBondContact CA-O 3.49Å
486P87.3Confident85.3Confident72 Ų7273.9 Ų73.947%0.46840%0.395SS..  trans-71.96.6-171.3-18.334000115.6
487Y89.4Confident85.4Confident75 Ų7570.1 Ų70.129%0.29439%0.387SS..EExtended strand (participates in β ladder)trans-127.491.2-175.1-55.2-72.7000109.7K485 A495 F496 E498 K499K485-Y487 PolarHBondContact O-N 3.3Å; Y487-A495 WeakPolarHBondContact O-CA 3.35Å; Y487-F496 PolarHBondContact N-O 3.49Å; Y487-F496 VanDerWaalsContact N-O 3.15Å; Y487-F496 PolarHBondContact O-N 3.28Å; Y487-E498 VanDerWaalsContact CD2-C 3.4Å; Y487-K499 HydrophobicContact CD1-CB 3.91Å; Y487-K499 HydrophobicContact CD1-CG 4.36Å; Y487-K499 HydrophobicContact CD2-CB 4.49Å; Y487-K499 VanDerWaalsContact CD2-N 3.34Å; Y487-K499 HydrophobicContact CE1-CB 3.78Å; Y487-K499 HydrophobicContact CE1-CG 4.42Å; Y487-K499 HydrophobicContact CE2-CB 4.37Å; Y487-K499 HydrophobicContact CG-CB 4.26Å
488E88.6Confident85.3Confident130 Ų13071.7 Ų71.761%0.60739%0.394SS*.EExtended strand (participates in β ladder)trans-88.8145.2-179.9-166.7169.8167.100112.8G493 A495 L502E488-G493 WeakPolarHBondContact OE1-CA 3.48Å; E488-A495 HydrophobicContact CB-CB 4.31Å; E488-A495 HydrophobicContact CG-CB 4.31Å; E488-L502 WeakPolarHBondContact O-CD2 3.49Å
489C90.6Very high85.4Confident0 Ų074.7 Ų74.70%041%0.407CS..  trans-90.3109.4172-167.50000110.3E491 C492 G493 K494 L502C489-E491 PolarHBondContact O-N 2.85Å; C489-C492 PolarHBondContact O-N 3.46Å; C489-C492 VanDerWaalsContact O-N 3.16Å; C489-G493 PolarHBondContact O-N 2.93Å; C489-K494 WeakPolarHBondContact CB-O 3.35Å; C489-K494 PolarHBondContact N-O 3.23Å; C489-L502 HydrophobicContact CB-CD1 3.58Å
490S88.1Confident85.3Confident112 Ų11277.7 Ų77.778%0.78343%0.426SS*.THydrogen-bonded Turntrans-55.5-23.8179.346.40000114.5
491E85.2Confident85.5Confident102 Ų10275.6 Ų75.648%0.47742%0.415SS..THydrogen-bonded Turntrans-88.8-14-175.9-65163.5-115.400113.6C489 H509C489-E491 PolarHBondContact O-N 2.85Å; E491-H509 WeakPolarHBondContact OE2-CB 3.41Å; E491-H509 IonicContact OE2-CD2 3.6Å; E491-H509 IonicContact OE2-CG 3.13Å
492C85.6Confident86Confident46 Ų4673.5 Ų73.531%0.31141%0.406SS..THydrogen-bonded Turntrans-155.413.4-179700000116.6C489 K494 H505 H509C489-C492 PolarHBondContact O-N 3.46Å; C489-C492 VanDerWaalsContact O-N 3.16Å; C492-K494 PolarHBondContact O-N 3.16Å; C492-H505 PolarHBondContact SG-NE2 3.14Å; C492-H509 WeakPolarHBondContact CB-NE2 3.49Å; C492-H509 PolarHBondContact SG-NE2 3.37Å
493G83.4Confident86.2Confident44 Ų4472.4 Ų72.445%0.45440%0.399SS..  trans65.76.5178.300000115.4E488 C489 A495E488-G493 WeakPolarHBondContact OE1-CA 3.48Å; C489-G493 PolarHBondContact O-N 2.93Å; G493-A495 PolarHBondContact O-N 2.79Å
494K84.3Confident86.5Confident120 Ų12071.8 Ų71.852%0.52238%0.384SS..  trans-78.7113.6-177.5-74.2177.5-176.7165.40110.4C489 C492 F496C489-K494 WeakPolarHBondContact CB-O 3.35Å; C489-K494 PolarHBondContact N-O 3.23Å; C492-K494 PolarHBondContact O-N 3.16Å; K494-F496 HydrophobicContact CB-CE2 3.92Å; K494-F496 HydrophobicContact CB-CZ 4.16Å; K494-F496 VanDerWaalsContact O-CD2 3.3Å; K494-F496 WeakPolarHBondContact O-CD2 3.37Å; K494-F496 WeakPolarHBondContact O-CE2 3.4Å
495A88.9Confident86.8Confident29 Ų2968.1 Ų68.124%0.2437%0.367CS..EExtended strand (participates in β ladder)trans-96.4140.5-179.800000113.5K485 Y487 E488 G493K485-A495 HydrophobicContact CB-CB 3.55Å; K485-A495 HydrophobicContact CD-CB 4.18Å; K485-A495 VanDerWaalsContact CD-O 3.25Å; K485-A495 WeakPolarHBondContact CD-O 3.19Å; K485-A495 WeakPolarHBondContact CE-O 3.38Å; K485-A495 HydrophobicContact CG-CB 4.42Å; Y487-A495 WeakPolarHBondContact O-CA 3.35Å; E488-A495 HydrophobicContact CB-CB 4.31Å; E488-A495 HydrophobicContact CG-CB 4.31Å; G493-A495 PolarHBondContact O-N 2.79Å
496F87.3Confident86.8Confident49 Ų4965 Ų6522%0.21535%0.354CS..EExtended strand (participates in β ladder)trans-125150.7-176-60-90.3000112.2K485 Y487 K494 L502 H505K485-F496 CarbonylContact C-O 3.53Å; K485-F496 WeakPolarHBondContact CA-O 3.49Å; Y487-F496 PolarHBondContact N-O 3.49Å; Y487-F496 VanDerWaalsContact N-O 3.15Å; Y487-F496 PolarHBondContact O-N 3.28Å; K494-F496 HydrophobicContact CB-CE2 3.92Å; K494-F496 HydrophobicContact CB-CZ 4.16Å; K494-F496 VanDerWaalsContact O-CD2 3.3Å; K494-F496 WeakPolarHBondContact O-CD2 3.37Å; K494-F496 WeakPolarHBondContact O-CE2 3.4Å; F496-L502 HydrophobicContact CB-CB 4.43Å; F496-L502 HydrophobicContact CD2-CB 4.01Å; F496-L502 HydrophobicContact CD2-CD1 4.01Å; F496-L502 HydrophobicContact CE2-CD1 4.22Å; F496-L502 HydrophobicContact CG-CB 4.42Å; F496-H505 HydrophobicContact CE1-CB 4.18Å; F496-H505 HydrophobicContact CE2-CB 3.88Å; F496-H505 AromaticContact CE2-CD2 3.28Å; F496-H505 WeakPolarHBondContact CE2-CD2 3.43Å; F496-H505 AromaticContact CE2-CG 3.68Å; F496-H505 HydrophobicContact CZ-CB 3.54Å; F496-H505 AromaticContact CZ-CD2 3.39Å; F496-H505 WeakPolarHBondContact CZ-CD2 3.15Å; F496-H505 AromaticContact CZ-CG 3.34Å
497S85.4Confident86.8Confident38 Ų3863.5 Ų63.527%0.26634%0.339SS..SBendtrans-81.1-14.4177.953.40000114.1R479R479-S497 PolarHBondContact NH1-O 3.49Å
498E85.1Confident86.6Confident59 Ų5965.4 Ų65.428%0.27635%0.353SS..SBendtrans-134.7136.4-179.8-59.4-163-148.600112.3R476 Y487 L500 S501 L502R476-E498 VanDerWaalsContact CD-CD 3.44Å; R476-E498 VanDerWaalsContact CD-OE1 3.29Å; R476-E498 WeakPolarHBondContact CD-OE1 3.38Å; R476-E498 HydrophobicContact CG-CG 4.17Å; R476-E498 IonicContact CZ-OE1 3.65Å; R476-E498 VanDerWaalsContact CZ-OE1 3.29Å; R476-E498 IonicContact CZ-OE2 3.14Å; R476-E498 IonicContact NE-OE1 3.6Å; R476-E498 PolarHBondContact NE-OE1 3.14Å; R476-E498 IonicContact NE-OE2 3.72Å; R476-E498 IonicContact NH1-OE1 3.33Å; R476-E498 PolarHBondContact NH1-OE1 3.32Å; R476-E498 IonicContact NH1-OE2 3.27Å; R476-E498 PolarHBondContact NH1-OE2 2.96Å; Y487-E498 VanDerWaalsContact CD2-C 3.4Å; E498-L500 VanDerWaalsContact C-N 3.29Å; E498-L500 PolarHBondContact O-N 3.36Å; E498-S501 WeakPolarHBondContact O-CB 3.48Å; E498-S501 PolarHBondContact O-N 3.14Å; E498-L502 PolarHBondContact O-N 3.27Å
499K85.4Confident86.4Confident137 Ų13763.5 Ų63.560%0.59634%0.344SS*.Hα-helixtrans-58.8-37.2179.4-174.7171.2179.2172.70112.9Y487 S501 L502 T503Y487-K499 HydrophobicContact CD1-CB 3.91Å; Y487-K499 HydrophobicContact CD1-CG 4.36Å; Y487-K499 HydrophobicContact CD2-CB 4.49Å; Y487-K499 VanDerWaalsContact CD2-N 3.34Å; Y487-K499 HydrophobicContact CE1-CB 3.78Å; Y487-K499 HydrophobicContact CE1-CG 4.42Å; Y487-K499 HydrophobicContact CE2-CB 4.37Å; Y487-K499 HydrophobicContact CG-CB 4.26Å; K499-S501 VanDerWaalsContact C-N 3.27Å; K499-S501 PolarHBondContact O-N 3.39Å; K499-L502 WeakPolarHBondContact O-CB 3.18Å; K499-L502 PolarHBondContact O-N 3.37Å; K499-T503 PolarHBondContact O-N 2.94Å; K499-T503 PolarHBondContact O-OG1 2.61Å
500L84.6Confident86.1Confident116 Ų11667.4 Ų67.461%0.60737%0.368SS*.Hα-helixtrans-63.7-33.2177.6-178.961.2000112.1E498 N504E498-L500 VanDerWaalsContact C-N 3.29Å; E498-L500 PolarHBondContact O-N 3.36Å; L500-N504 VanDerWaalsContact O-CB 3.32Å; L500-N504 WeakPolarHBondContact O-CB 3.41Å; L500-N504 VanDerWaalsContact O-CG 3.29Å; L500-N504 PolarHBondContact O-N 2.8Å; L500-N504 PolarHBondContact O-ND2 2.85Å
501S86.7Confident85.9Confident48 Ų4864.1 Ų64.134%0.33635%0.352SS..Hα-helixtrans-68.8-40.6174.8-57.10000111.4E498 K499 H505E498-S501 WeakPolarHBondContact O-CB 3.48Å; E498-S501 PolarHBondContact O-N 3.14Å; K499-S501 VanDerWaalsContact C-N 3.27Å; K499-S501 PolarHBondContact O-N 3.39Å; S501-H505 VanDerWaalsContact O-CB 3.3Å; S501-H505 WeakPolarHBondContact O-CB 3.27Å; S501-H505 PolarHBondContact O-N 3.04Å
502L89.5Confident85.9Confident18 Ų1864 Ų649%0.09435%0.351CS..Hα-helixtrans-61.3-50.8171.7173.461.3000111.3E488 C489 F496 E498 K499 N504 H505 Q506E488-L502 WeakPolarHBondContact O-CD2 3.49Å; C489-L502 HydrophobicContact CB-CD1 3.58Å; F496-L502 HydrophobicContact CB-CB 4.43Å; F496-L502 HydrophobicContact CD2-CB 4.01Å; F496-L502 HydrophobicContact CD2-CD1 4.01Å; F496-L502 HydrophobicContact CE2-CD1 4.22Å; F496-L502 HydrophobicContact CG-CB 4.42Å; E498-L502 PolarHBondContact O-N 3.27Å; K499-L502 WeakPolarHBondContact O-CB 3.18Å; K499-L502 PolarHBondContact O-N 3.37Å; L502-N504 VanDerWaalsContact C-N 3.33Å; L502-N504 PolarHBondContact O-N 2.95Å; L502-H505 CarbonylContact O-C 3.56Å; L502-H505 WeakPolarHBondContact O-CA 3.33Å; L502-H505 WeakPolarHBondContact O-CB 3.22Å; L502-H505 PolarHBondContact O-N 3.4Å; L502-Q506 HydrophobicContact CD1-CG 4Å; L502-Q506 HydrophobicContact CG-CG 4.38Å; L502-Q506 WeakPolarHBondContact O-CG 3.31Å; L502-Q506 PolarHBondContact O-N 3.39Å
503T86.8Confident86Confident51 Ų5167.8 Ų67.831%0.31336%0.362SS..Hα-helixtrans-61.6-38.8179.4-56.50000112.5K499 H505K499-T503 PolarHBondContact O-N 2.94Å; K499-T503 PolarHBondContact O-OG1 2.61Å; T503-H505 VanDerWaalsContact C-N 3.25Å; T503-H505 PolarHBondContact O-N 3.22Å
504N85.9Confident86.2Confident37 Ų3769 Ų6920%0.19836%0.362CS..Hα-helixtrans-69.7-21.2173.2-75.6-21.9000113.3L500 L502 R507L500-N504 VanDerWaalsContact O-CB 3.32Å; L500-N504 WeakPolarHBondContact O-CB 3.41Å; L500-N504 VanDerWaalsContact O-CG 3.29Å; L500-N504 PolarHBondContact O-N 2.8Å; L500-N504 PolarHBondContact O-ND2 2.85Å; L502-N504 VanDerWaalsContact C-N 3.33Å; L502-N504 PolarHBondContact O-N 2.95Å; N504-R507 PolarHBondContact OD1-NH1 3Å
505H87.5Confident86.6Confident20 Ų2066.8 Ų66.89%0.09335%0.351CS..Hα-helixtrans-83.4-40.5175.317355.3000112.4C492 F496 S501 L502 T503 R507 I508C492-H505 PolarHBondContact SG-NE2 3.14Å; F496-H505 HydrophobicContact CE1-CB 4.18Å; F496-H505 HydrophobicContact CE2-CB 3.88Å; F496-H505 AromaticContact CE2-CD2 3.28Å; F496-H505 WeakPolarHBondContact CE2-CD2 3.43Å; F496-H505 AromaticContact CE2-CG 3.68Å; F496-H505 HydrophobicContact CZ-CB 3.54Å; F496-H505 AromaticContact CZ-CD2 3.39Å; F496-H505 WeakPolarHBondContact CZ-CD2 3.15Å; F496-H505 AromaticContact CZ-CG 3.34Å; S501-H505 VanDerWaalsContact O-CB 3.3Å; S501-H505 WeakPolarHBondContact O-CB 3.27Å; S501-H505 PolarHBondContact O-N 3.04Å; L502-H505 CarbonylContact O-C 3.56Å; L502-H505 WeakPolarHBondContact O-CA 3.33Å; L502-H505 WeakPolarHBondContact O-CB 3.22Å; L502-H505 PolarHBondContact O-N 3.4Å; T503-H505 VanDerWaalsContact C-N 3.25Å; T503-H505 PolarHBondContact O-N 3.22Å; H505-R507 PolarHBondContact O-N 2.87Å; H505-I508 VanDerWaalsContact O-CB 3.22Å; H505-I508 WeakPolarHBondContact O-CB 3.41Å; H505-I508 WeakPolarHBondContact O-CG1 3.27Å; H505-I508 PolarHBondContact O-N 3.17Å
506Q86.9Confident86.6Confident61 Ų6169.6 Ų69.629%0.28537%0.365SS..Hα-helixtrans-56.5-32.7177.6-70.9173.8-72.600112.3L502 I508 H509 T510L502-Q506 HydrophobicContact CD1-CG 4Å; L502-Q506 HydrophobicContact CG-CG 4.38Å; L502-Q506 WeakPolarHBondContact O-CG 3.31Å; L502-Q506 PolarHBondContact O-N 3.39Å; Q506-I508 PolarHBondContact O-N 3.06Å; Q506-H509 PolarHBondContact O-N 2.93Å; Q506-T510 PolarHBondContact O-N 3.48Å
507R88.4Confident86.8Confident41 Ų4167.3 Ų67.316%0.15536%0.355CS..THydrogen-bonded Turntrans-58-15.7171.1-66.2-169.1179.2134.49.5115.6N504 H505 G511 E512 C525N504-R507 PolarHBondContact OD1-NH1 3Å; H505-R507 PolarHBondContact O-N 2.87Å; R507-G511 CarbonylContact O-C 3.26Å; R507-G511 WeakPolarHBondContact O-CA 3.45Å; R507-G511 PolarHBondContact O-N 3.45Å; R507-E512 HydrophobicContact CB-CB 4.14Å; R507-E512 HydrophobicContact CG-CB 3.85Å; R507-E512 IonicContact NE-OE2 2.72Å; R507-E512 PolarHBondContact O-N 2.88Å; R507-C525 HydrophobicContact CB-CB 4.13Å; R507-C525 PolarHBondContact NH1-O 3.22Å
508I84.7Confident87Confident116 Ų11670.7 Ų70.760%0.59538%0.379SS*.THydrogen-bonded Turntrans-76.1-33.1173.4-60.6176.5000110.4H505 Q506H505-I508 VanDerWaalsContact O-CB 3.22Å; H505-I508 WeakPolarHBondContact O-CB 3.41Å; H505-I508 WeakPolarHBondContact O-CG1 3.27Å; H505-I508 PolarHBondContact O-N 3.17Å; Q506-I508 PolarHBondContact O-N 3.06Å
509H84Confident87Confident90 Ų9072.8 Ų72.842%0.41739%0.388SS..THydrogen-bonded Turntrans-83.7-48.3177.7-52.8-59.8000111.6E491 C492 Q506 G511E491-H509 WeakPolarHBondContact OE2-CB 3.41Å; E491-H509 IonicContact OE2-CD2 3.6Å; E491-H509 IonicContact OE2-CG 3.13Å; C492-H509 WeakPolarHBondContact CB-NE2 3.49Å; C492-H509 PolarHBondContact SG-NE2 3.37Å; Q506-H509 PolarHBondContact O-N 2.93Å; H509-G511 PolarHBondContact O-N 3.44Å
510T84.3Confident87.1Confident82 Ų8268.8 Ų68.850%0.50338%0.377SS..SBendtrans-71.5-10.217866.50000113.6Q506 E512Q506-T510 PolarHBondContact O-N 3.48Å; T510-E512 PolarHBondContact O-N 3.14Å; T510-E512 VanDerWaalsContact O-N 3.15Å; T510-E512 WeakPolarHBondContact OG1-CG 3.32Å
511G83.1Confident87.1Confident42 Ų4265.8 Ų65.843%0.43337%0.374SS..  trans70.7-0.3-176.600000115R507 H509 K513R507-G511 CarbonylContact O-C 3.26Å; R507-G511 WeakPolarHBondContact O-CA 3.45Å; R507-G511 PolarHBondContact O-N 3.45Å; H509-G511 PolarHBondContact O-N 3.44Å; G511-K513 WeakPolarHBondContact O-CG 3.47Å; G511-K513 PolarHBondContact O-N 3.13Å
512E85.6Confident87.1Confident101 Ų10169.2 Ų69.247%0.47238%0.383SS..  trans-52.9124.4-176.5-89.1-177.4-153.200113.2R507 T510R507-E512 HydrophobicContact CB-CB 4.14Å; R507-E512 HydrophobicContact CG-CB 3.85Å; R507-E512 IonicContact NE-OE2 2.72Å; R507-E512 PolarHBondContact O-N 2.88Å; T510-E512 PolarHBondContact O-N 3.14Å; T510-E512 VanDerWaalsContact O-N 3.15Å; T510-E512 WeakPolarHBondContact OG1-CG 3.32Å
513K88.3Confident87.1Confident124 Ų12470.1 Ų70.154%0.53939%0.393SS..  trans-128.572.8176.9-72.1157.5179.8172.60111.1G511 Y515 A523 F524G511-K513 WeakPolarHBondContact O-CG 3.47Å; G511-K513 PolarHBondContact O-N 3.13Å; K513-Y515 PolarHBondContact O-N 3.43Å; K513-A523 HydrophobicContact CB-CB 3.57Å; K513-A523 HydrophobicContact CD-CB 4.24Å; K513-A523 WeakPolarHBondContact CD-O 3.41Å; K513-A523 HydrophobicContact CG-CB 4.43Å; K513-F524 CarbonylContact C-O 3.57Å; K513-F524 VanDerWaalsContact CA-O 3.27Å; K513-F524 WeakPolarHBondContact CA-O 3.49Å
514P88.1Confident87.2Confident70 Ų7070 Ų7046%0.45539%0.388SS..  trans-68.3-5.9-171.8-20.334.4000115.3
515Y91.4Very high87.2Confident74 Ų7469.7 Ų69.729%0.2939%0.389SS..EExtended strand (participates in β ladder)trans-114.290.6-174.4-53-71.8000109.8K513 F524 K527K513-Y515 PolarHBondContact O-N 3.43Å; Y515-F524 WeakPolarHBondContact CD2-O 3.43Å; Y515-F524 PolarHBondContact N-O 2.88Å; Y515-F524 VanDerWaalsContact N-O 3.14Å; Y515-F524 PolarHBondContact O-N 3.19Å; Y515-K527 HydrophobicContact CD1-CB 3.86Å; Y515-K527 HydrophobicContact CD1-CG 4.33Å; Y515-K527 HydrophobicContact CD2-CB 4.48Å; Y515-K527 VanDerWaalsContact CD2-N 3.31Å; Y515-K527 HydrophobicContact CE1-CB 3.83Å; Y515-K527 HydrophobicContact CE1-CG 4.49Å; Y515-K527 HydrophobicContact CE2-CB 4.43Å; Y515-K527 HydrophobicContact CG-CB 4.19Å
516V89.2Confident87.1Confident88 Ų8871.4 Ų71.453%0.53340%0.397SS..EExtended strand (participates in β ladder)trans-88.1137.6-179.7-1720000110.8A523V516-A523 HydrophobicContact CG2-CB 4.01Å
517C91.9Very high87.1Confident1 Ų174.6 Ų74.61%0.00741%0.41CS..  trans-82120.8169.3175.90000110.2E519 G521 K522 L530 H537C517-E519 VanDerWaalsContact C-N 3.28Å; C517-E519 PolarHBondContact O-N 3.01Å; C517-G521 VanDerWaalsContact O-CA 3.29Å; C517-G521 WeakPolarHBondContact O-CA 3.36Å; C517-G521 PolarHBondContact O-N 3.1Å; C517-K522 VanDerWaalsContact CB-O 3.32Å; C517-K522 WeakPolarHBondContact CB-O 3.45Å; C517-K522 PolarHBondContact N-O 3.22Å; C517-L530 HydrophobicContact CB-CD1 3.6Å; C517-H537 PolarHBondContact SG-NE2 3.16Å; C517-H537 VanDerWaalsContact SG-NE2 3.4Å
518S88.9Confident87Confident108 Ų10875.7 Ų75.776%0.75542%0.424SS*.THydrogen-bonded Turntrans-62.9-31.3178.444.90000113.7
519E86.9Confident87.1Confident103 Ų10374.6 Ų74.648%0.48142%0.416SS..THydrogen-bonded Turntrans-82.1-21.5-171.7-62.4151.8123.300113.4C517 H537C517-E519 VanDerWaalsContact C-N 3.28Å; C517-E519 PolarHBondContact O-N 3.01Å; E519-H537 IonicContact OE2-CD2 3.87Å; E519-H537 PolarHBondContact OE2-CD2 3.23Å; E519-H537 VanDerWaalsContact OE2-CD2 3.25Å; E519-H537 IonicContact OE2-CG 3.86Å
520C87Confident87.4Confident53 Ų5371.2 Ų71.236%0.35840%0.401SS..THydrogen-bonded Turntrans-148.613-178.274.90000115.6K522 H533 H537C520-K522 PolarHBondContact O-N 3.17Å; C520-H533 PolarHBondContact SG-NE2 3.28Å; C520-H537 PolarHBondContact SG-CE1 2.83Å; C520-H537 PolarHBondContact SG-NE2 2.9Å; C520-H537 VanDerWaalsContact SG-NE2 3.42Å
521G85Confident87.5Confident53 Ų5370.9 Ų70.955%0.54640%0.395SS..  trans68.3-5.1177.700000116.2C517 A523C517-G521 VanDerWaalsContact O-CA 3.29Å; C517-G521 WeakPolarHBondContact O-CA 3.36Å; C517-G521 PolarHBondContact O-N 3.1Å; G521-A523 PolarHBondContact O-N 2.85Å
522K86.4Confident87.6Confident121 Ų12170 Ų7053%0.52638%0.382SS..  trans-66.1126.4-177.2-70.9175.9-171.31650111.1C517 C520 F524C517-K522 VanDerWaalsContact CB-O 3.32Å; C517-K522 WeakPolarHBondContact CB-O 3.45Å; C517-K522 PolarHBondContact N-O 3.22Å; C520-K522 PolarHBondContact O-N 3.17Å; K522-F524 HydrophobicContact CB-CE2 3.89Å; K522-F524 HydrophobicContact CB-CZ 4.12Å; K522-F524 WeakPolarHBondContact O-CD2 3.43Å; K522-F524 VanDerWaalsContact O-CE2 3.27Å; K522-F524 WeakPolarHBondContact O-CE2 3.36Å
523A89.1Confident87.7Confident37 Ų3766.3 Ų66.331%0.30637%0.365SS..EExtended strand (participates in β ladder)trans-107.8140-175.100000112.6K513 V516 G521K513-A523 HydrophobicContact CB-CB 3.57Å; K513-A523 HydrophobicContact CD-CB 4.24Å; K513-A523 WeakPolarHBondContact CD-O 3.41Å; K513-A523 HydrophobicContact CG-CB 4.43Å; V516-A523 HydrophobicContact CG2-CB 4.01Å; G521-A523 PolarHBondContact O-N 2.85Å
524F88.4Confident87.6Confident47 Ų4763.5 Ų63.521%0.20635%0.354CS..EExtended strand (participates in β ladder)trans-125.5148.1-174.3-59.2-92.7000111.9K513 Y515 K522 Q526 H529 L530 H533K513-F524 CarbonylContact C-O 3.57Å; K513-F524 VanDerWaalsContact CA-O 3.27Å; K513-F524 WeakPolarHBondContact CA-O 3.49Å; Y515-F524 WeakPolarHBondContact CD2-O 3.43Å; Y515-F524 PolarHBondContact N-O 2.88Å; Y515-F524 VanDerWaalsContact N-O 3.14Å; Y515-F524 PolarHBondContact O-N 3.19Å; K522-F524 HydrophobicContact CB-CE2 3.89Å; K522-F524 HydrophobicContact CB-CZ 4.12Å; K522-F524 WeakPolarHBondContact O-CD2 3.43Å; K522-F524 VanDerWaalsContact O-CE2 3.27Å; K522-F524 WeakPolarHBondContact O-CE2 3.36Å; F524-Q526 VanDerWaalsContact C-N 3.33Å; F524-H529 HydrophobicContact CB-CB 4.26Å; F524-H529 HydrophobicContact CD1-CB 3.77Å; F524-H529 HydrophobicContact CG-CB 4.26Å; F524-L530 HydrophobicContact CB-CB 4.45Å; F524-L530 HydrophobicContact CD2-CB 4.08Å; F524-L530 HydrophobicContact CD2-CD1 4.03Å; F524-L530 HydrophobicContact CE2-CD1 4.24Å; F524-L530 HydrophobicContact CG-CB 4.43Å; F524-H533 HydrophobicContact CE1-CB 4.12Å; F524-H533 HydrophobicContact CE2-CB 3.97Å; F524-H533 AromaticContact CE2-CD2 3.36Å; F524-H533 WeakPolarHBondContact CE2-CD2 3.44Å; F524-H533 AromaticContact CE2-CG 3.85Å; F524-H533 HydrophobicContact CZ-CB 3.54Å; F524-H533 AromaticContact CZ-CD2 3.36Å; F524-H533 WeakPolarHBondContact CZ-CD2 3.49Å; F524-H533 AromaticContact CZ-CG 3.42Å; F524-H533 VanDerWaalsContact CZ-CG 3.42Å
525C85.4Confident87.6Confident31 Ų3162.7 Ų62.721%0.20934%0.342CS..SBendtrans-79.3-10.917758.50000114.2R507R507-C525 HydrophobicContact CB-CB 4.13Å; R507-C525 PolarHBondContact NH1-O 3.22Å
526Q86.6Confident87.3Confident56 Ų5663.9 Ų63.926%0.26236%0.357SS..SBendtrans-140.5139.1179.3-58.5-176.718.700111.8F524 S528 H529 L530F524-Q526 VanDerWaalsContact C-N 3.33Å; Q526-S528 VanDerWaalsContact C-N 3.27Å; Q526-S528 WeakPolarHBondContact CB-OG 3.25Å; Q526-S528 PolarHBondContact O-N 2.99Å; Q526-S528 PolarHBondContact OE1-OG 3.24Å; Q526-H529 PolarHBondContact O-N 3.08Å; Q526-H529 VanDerWaalsContact O-N 3.16Å; Q526-L530 PolarHBondContact O-N 2.66Å
527K86.5Confident87.1Confident129 Ų12963.3 Ų63.356%0.56135%0.348SS*.Hα-helixtrans-62.3-31.2179.6-172.7172.3179.7173.90113.3Y515 H529 L530 I531Y515-K527 HydrophobicContact CD1-CB 3.86Å; Y515-K527 HydrophobicContact CD1-CG 4.33Å; Y515-K527 HydrophobicContact CD2-CB 4.48Å; Y515-K527 VanDerWaalsContact CD2-N 3.31Å; Y515-K527 HydrophobicContact CE1-CB 3.83Å; Y515-K527 HydrophobicContact CE1-CG 4.49Å; Y515-K527 HydrophobicContact CE2-CB 4.43Å; Y515-K527 HydrophobicContact CG-CB 4.19Å; K527-H529 VanDerWaalsContact C-N 3.34Å; K527-H529 PolarHBondContact O-N 3.08Å; K527-L530 PolarHBondContact O-N 3.44Å; K527-I531 HydrophobicContact CG-CD1 3.99Å; K527-I531 HydrophobicContact CG-CG1 4.4Å; K527-I531 WeakPolarHBondContact O-CG1 3.29Å; K527-I531 PolarHBondContact O-N 2.95Å
528S85.4Confident86.7Confident64 Ų6466.9 Ų66.945%0.44837%0.37SS..Hα-helixtrans-56.7-44.8173.241.30000112.5Q526 I531 S532Q526-S528 VanDerWaalsContact C-N 3.27Å; Q526-S528 WeakPolarHBondContact CB-OG 3.25Å; Q526-S528 PolarHBondContact O-N 2.99Å; Q526-S528 PolarHBondContact OE1-OG 3.24Å; S528-I531 PolarHBondContact O-N 3.12Å; S528-S532 PolarHBondContact O-N 2.8Å
529H87.4Confident86.4Confident92 Ų9264 Ų6443%0.42636%0.357SS..Hα-helixtrans-71.4-36.1179.4-57.3155.4000111.9F524 Q526 K527 S532 H533F524-H529 HydrophobicContact CB-CB 4.26Å; F524-H529 HydrophobicContact CD1-CB 3.77Å; F524-H529 HydrophobicContact CG-CB 4.26Å; Q526-H529 PolarHBondContact O-N 3.08Å; Q526-H529 VanDerWaalsContact O-N 3.16Å; K527-H529 VanDerWaalsContact C-N 3.34Å; K527-H529 PolarHBondContact O-N 3.08Å; H529-S532 PolarHBondContact O-N 3.47Å; H529-H533 VanDerWaalsContact O-CB 3.31Å; H529-H533 WeakPolarHBondContact O-CB 3.49Å; H529-H533 PolarHBondContact O-N 3.45Å
530L89.8Confident86.2Confident19 Ų1964.1 Ų64.110%0.09936%0.358CS..Hα-helixtrans-60.3-49171173.960.5000111.2C517 F524 Q526 K527 S532 H533 Q534C517-L530 HydrophobicContact CB-CD1 3.6Å; F524-L530 HydrophobicContact CB-CB 4.45Å; F524-L530 HydrophobicContact CD2-CB 4.08Å; F524-L530 HydrophobicContact CD2-CD1 4.03Å; F524-L530 HydrophobicContact CE2-CD1 4.24Å; F524-L530 HydrophobicContact CG-CB 4.43Å; Q526-L530 PolarHBondContact O-N 2.66Å; K527-L530 PolarHBondContact O-N 3.44Å; L530-S532 PolarHBondContact O-N 2.89Å; L530-H533 CarbonylContact O-C 3.08Å; L530-H533 WeakPolarHBondContact O-CB 3.23Å; L530-H533 PolarHBondContact O-N 2.65Å; L530-H533 VanDerWaalsContact O-N 3.1Å; L530-Q534 HydrophobicContact CD1-CG 4.04Å; L530-Q534 HydrophobicContact CG-CG 4.45Å; L530-Q534 WeakPolarHBondContact O-CG 3.17Å; L530-Q534 PolarHBondContact O-N 3.23Å
531I86.6Confident86.3Confident75 Ų7567.8 Ų67.839%0.38537%0.368SS..Hα-helixtrans-61.8-42.7179.6-67.8166000111.3K527 S528 H533 Q534K527-I531 HydrophobicContact CG-CD1 3.99Å; K527-I531 HydrophobicContact CG-CG1 4.4Å; K527-I531 WeakPolarHBondContact O-CG1 3.29Å; K527-I531 PolarHBondContact O-N 2.95Å; S528-I531 PolarHBondContact O-N 3.12Å; I531-H533 VanDerWaalsContact C-N 3.29Å; I531-H533 PolarHBondContact O-N 2.84Å; I531-Q534 PolarHBondContact O-N 3.25Å
532S85.7Confident86.4Confident24 Ų2468.5 Ų68.517%0.16836%0.363CS..Hα-helixtrans-64-36.3175.3-161.50000111.9S528 H529 L530 R535 E554S528-S532 PolarHBondContact O-N 2.8Å; H529-S532 PolarHBondContact O-N 3.47Å; L530-S532 PolarHBondContact O-N 2.89Å; S532-R535 WeakPolarHBondContact O-CB 3.47Å; S532-E554 VanDerWaalsContact OG-CG 3.32Å; S532-E554 WeakPolarHBondContact OG-CG 3.49Å; S532-E554 PolarHBondContact OG-OE1 2.8Å
533H87.8Confident86.6Confident24 Ų2466.3 Ų66.311%0.11135%0.352CS..Hα-helixtrans-69.1-38.6175.517744.4000113.4C520 F524 H529 L530 I531 R535 T536 H537C520-H533 PolarHBondContact SG-NE2 3.28Å; F524-H533 HydrophobicContact CE1-CB 4.12Å; F524-H533 HydrophobicContact CE2-CB 3.97Å; F524-H533 AromaticContact CE2-CD2 3.36Å; F524-H533 WeakPolarHBondContact CE2-CD2 3.44Å; F524-H533 AromaticContact CE2-CG 3.85Å; F524-H533 HydrophobicContact CZ-CB 3.54Å; F524-H533 AromaticContact CZ-CD2 3.36Å; F524-H533 WeakPolarHBondContact CZ-CD2 3.49Å; F524-H533 AromaticContact CZ-CG 3.42Å; F524-H533 VanDerWaalsContact CZ-CG 3.42Å; H529-H533 VanDerWaalsContact O-CB 3.31Å; H529-H533 WeakPolarHBondContact O-CB 3.49Å; H529-H533 PolarHBondContact O-N 3.45Å; L530-H533 CarbonylContact O-C 3.08Å; L530-H533 WeakPolarHBondContact O-CB 3.23Å; L530-H533 PolarHBondContact O-N 2.65Å; L530-H533 VanDerWaalsContact O-N 3.1Å; I531-H533 VanDerWaalsContact C-N 3.29Å; I531-H533 PolarHBondContact O-N 2.84Å; H533-R535 PolarHBondContact O-N 3.16Å; H533-T536 PolarHBondContact CE1-OG1 3.09Å; H533-T536 PolarHBondContact ND1-OG1 3.16Å; H533-T536 WeakPolarHBondContact O-CA 3.47Å; H533-T536 WeakPolarHBondContact O-CB 3.39Å; H533-T536 PolarHBondContact O-N 2.86Å; H533-T536 PolarHBondContact O-OG1 3.46Å; H533-H537 AromaticContact CD2-NE2 3.83Å; H533-H537 AromaticContact CE1-CE1 3.5Å; H533-H537 PolarHBondContact CE1-CE1 3.11Å; H533-H537 VanDerWaalsContact CE1-CE1 3.5Å; H533-H537 AromaticContact CE1-NE2 3.24Å; H533-H537 PolarHBondContact CE1-NE2 3.48Å; H533-H537 AromaticContact NE2-CE1 3.63Å; H533-H537 AromaticContact NE2-NE2 3.03Å; H533-H537 PolarHBondContact NE2-NE2 3.23Å
534Q86.8Confident86.6Confident64 Ų6470.5 Ų70.530%0.29937%0.365SS..Hα-helixtrans-59.8-33179-72.4178.2-79.200112.2L530 I531 T536 H537 T538L530-Q534 HydrophobicContact CD1-CG 4.04Å; L530-Q534 HydrophobicContact CG-CG 4.45Å; L530-Q534 WeakPolarHBondContact O-CG 3.17Å; L530-Q534 PolarHBondContact O-N 3.23Å; I531-Q534 PolarHBondContact O-N 3.25Å; Q534-T536 PolarHBondContact O-N 2.94Å; Q534-T536 VanDerWaalsContact O-N 3.11Å; Q534-H537 PolarHBondContact O-N 3.31Å; Q534-T538 PolarHBondContact O-N 3Å; Q534-T538 VanDerWaalsContact O-N 3.11Å
535R87.8Confident86.7Confident54 Ų5468.3 Ų68.320%0.20436%0.355CS..Hα-helixtrans-59.5-19.8170.8-63.2-179.4177.2153.23.7114.5S532 H533 H537 G539 E540 G553S532-R535 WeakPolarHBondContact O-CB 3.47Å; H533-R535 PolarHBondContact O-N 3.16Å; R535-H537 VanDerWaalsContact C-N 3.33Å; R535-G539 CarbonylContact O-C 3.55Å; R535-G539 WeakPolarHBondContact O-CA 3.42Å; R535-G539 PolarHBondContact O-N 2.84Å; R535-E540 HydrophobicContact CB-CB 4.2Å; R535-E540 HydrophobicContact CG-CB 3.98Å; R535-E540 PolarHBondContact O-N 3.42Å; R535-G553 WeakPolarHBondContact CD-O 3.48Å; R535-G553 PolarHBondContact NH1-O 3.07Å
536T85.4Confident86.9Confident99 Ų9973 Ų7361%0.60738%0.384SS*.Hα-helixtrans-79.2-15.3174.869.50000113.5H533 Q534H533-T536 PolarHBondContact CE1-OG1 3.09Å; H533-T536 PolarHBondContact ND1-OG1 3.16Å; H533-T536 WeakPolarHBondContact O-CA 3.47Å; H533-T536 WeakPolarHBondContact O-CB 3.39Å; H533-T536 PolarHBondContact O-N 2.86Å; H533-T536 PolarHBondContact O-OG1 3.46Å; Q534-T536 PolarHBondContact O-N 2.94Å; Q534-T536 VanDerWaalsContact O-N 3.11Å
537H83.6Confident86.9Confident75 Ų7575.4 Ų75.435%0.34739%0.394SS..Hα-helixtrans-95.5-47.1171.2-52.3-56.2000111.3C517 E519 C520 H533 Q534 R535 G539C517-H537 PolarHBondContact SG-NE2 3.16Å; C517-H537 VanDerWaalsContact SG-NE2 3.4Å; E519-H537 IonicContact OE2-CD2 3.87Å; E519-H537 PolarHBondContact OE2-CD2 3.23Å; E519-H537 VanDerWaalsContact OE2-CD2 3.25Å; E519-H537 IonicContact OE2-CG 3.86Å; C520-H537 PolarHBondContact SG-CE1 2.83Å; C520-H537 PolarHBondContact SG-NE2 2.9Å; C520-H537 VanDerWaalsContact SG-NE2 3.42Å; H533-H537 AromaticContact CD2-NE2 3.83Å; H533-H537 AromaticContact CE1-CE1 3.5Å; H533-H537 PolarHBondContact CE1-CE1 3.11Å; H533-H537 VanDerWaalsContact CE1-CE1 3.5Å; H533-H537 AromaticContact CE1-NE2 3.24Å; H533-H537 PolarHBondContact CE1-NE2 3.48Å; H533-H537 AromaticContact NE2-CE1 3.63Å; H533-H537 AromaticContact NE2-NE2 3.03Å; H533-H537 PolarHBondContact NE2-NE2 3.23Å; Q534-H537 PolarHBondContact O-N 3.31Å; R535-H537 VanDerWaalsContact C-N 3.33Å; H537-G539 PolarHBondContact O-N 3.14Å
538T83.7Confident86.9Confident77 Ų7771.4 Ų71.447%0.47238%0.383SS..Hα-helixtrans-72-15178.4650000113.7Q534 E540Q534-T538 PolarHBondContact O-N 3Å; Q534-T538 VanDerWaalsContact O-N 3.11Å; T538-E540 PolarHBondContact O-N 3.34Å; T538-E540 WeakPolarHBondContact OG1-CG 3.5Å; T538-E540 PolarHBondContact OG1-N 3.45Å
539G82.5Confident86.8Confident46 Ų4670.6 Ų70.647%0.47438%0.384SS..  trans74.10.5-175.800000114.6R535 H537 K541R535-G539 CarbonylContact O-C 3.55Å; R535-G539 WeakPolarHBondContact O-CA 3.42Å; R535-G539 PolarHBondContact O-N 2.84Å; H537-G539 PolarHBondContact O-N 3.14Å; G539-K541 PolarHBondContact O-N 3.33Å
540E84.4Confident86.8Confident106 Ų10671.7 Ų71.750%0.49539%0.388SS..  trans-53.2127.3-178.5-86.1-179.3-154.300112.8R535 T538R535-E540 HydrophobicContact CB-CB 4.2Å; R535-E540 HydrophobicContact CG-CB 3.98Å; R535-E540 PolarHBondContact O-N 3.42Å; T538-E540 PolarHBondContact O-N 3.34Å; T538-E540 WeakPolarHBondContact OG1-CG 3.5Å; T538-E540 PolarHBondContact OG1-N 3.45Å
541K87.1Confident86.7Confident130 Ų13072.5 Ų72.557%0.56540%0.397SS*.  trans-129.473.4178.1-74.1158.2175175.40111.1G539 Y543 A551 F552G539-K541 PolarHBondContact O-N 3.33Å; K541-Y543 PolarHBondContact O-N 3.34Å; K541-A551 HydrophobicContact CB-CB 3.55Å; K541-A551 HydrophobicContact CD-CB 4.24Å; K541-A551 WeakPolarHBondContact CD-O 3.33Å; K541-A551 HydrophobicContact CG-CB 4.44Å; K541-F552 CarbonylContact C-O 3.56Å; K541-F552 VanDerWaalsContact CA-O 3.28Å; K541-F552 WeakPolarHBondContact CA-O 3.45Å
542P87.9Confident86.8Confident69 Ų6971.3 Ų71.345%0.44839%0.389SS..  trans-71.84.4-170.3-18.534000115.6
543Y90.1Very high86.7Confident75 Ų7571.3 Ų71.329%0.29439%0.392SS..EExtended strand (participates in β ladder)trans-125.291.9-175.5-52.8-69.4000109.9K541 F552 K555K541-Y543 PolarHBondContact O-N 3.34Å; Y543-F552 WeakPolarHBondContact CD2-O 3.49Å; Y543-F552 PolarHBondContact N-O 3.34Å; Y543-F552 PolarHBondContact O-N 3.19Å; Y543-K555 HydrophobicContact CD1-CB 3.96Å; Y543-K555 HydrophobicContact CD1-CG 4.44Å; Y543-K555 HydrophobicContact CD2-CB 4.38Å; Y543-K555 VanDerWaalsContact CD2-N 3.28Å; Y543-K555 HydrophobicContact CE1-CB 3.93Å; Y543-K555 HydrophobicContact CE2-CB 4.33Å; Y543-K555 HydrophobicContact CG-CB 4.19Å
544E89.2Confident86.6Confident125 Ų12573.9 Ų73.958%0.58440%0.404SS*.EExtended strand (participates in β ladder)trans-88144.3179.7-165.8173.6165.400112.7G549 A551 L558E544-G549 WeakPolarHBondContact OE1-CA 3.4Å; E544-A551 HydrophobicContact CB-CB 4.46Å; E544-A551 HydrophobicContact CG-CB 4.43Å; E544-L558 WeakPolarHBondContact O-CD2 3.42Å
545C91.3Very high86.6Confident0 Ų077.8 Ų77.80%042%0.421CS..  trans-88.7108.7171.9-1700000110.4E547 C548 G549 K550 L558C545-E547 PolarHBondContact O-N 2.94Å; C545-E547 VanDerWaalsContact O-N 3.09Å; C545-C548 PolarHBondContact O-N 2.9Å; C545-C548 VanDerWaalsContact O-N 3.16Å; C545-G549 WeakPolarHBondContact O-CA 3Å; C545-G549 PolarHBondContact O-N 2.9Å; C545-K550 HydrophobicContact CB-CB 4.45Å; C545-K550 WeakPolarHBondContact CB-O 3.45Å; C545-K550 PolarHBondContact N-O 3.38Å; C545-L558 HydrophobicContact CB-CD1 3.62Å
546T88.5Confident86.5Confident131 Ų13178.4 Ų78.480%0.80443%0.433SS*.THydrogen-bonded Turntrans-58-21.9-179.948.50000114.3
547E86.8Confident86.6Confident105 Ų10575.8 Ų75.849%0.49142%0.419SS..THydrogen-bonded Turntrans-87.1-16.1-177.1-62.2167.1118.400113.2C545 H565C545-E547 PolarHBondContact O-N 2.94Å; C545-E547 VanDerWaalsContact O-N 3.09Å; E547-H565 IonicContact OE2-CD2 3.81Å; E547-H565 PolarHBondContact OE2-CD2 2.84Å; E547-H565 IonicContact OE2-CG 3.24Å
548C87.1Confident87Confident46 Ų4673.1 Ų73.131%0.31141%0.407SS..THydrogen-bonded Turntrans-15613.9-176.780.20000116.5C545 K550 H561 H565C545-C548 PolarHBondContact O-N 2.9Å; C545-C548 VanDerWaalsContact O-N 3.16Å; C548-K550 PolarHBondContact O-N 3.36Å; C548-K550 VanDerWaalsContact SG-CG 3.57Å; C548-H561 PolarHBondContact SG-NE2 2.85Å; C548-H565 WeakPolarHBondContact CB-NE2 3.4Å; C548-H565 PolarHBondContact SG-NE2 3.08Å
549G84.4Confident87.2Confident46 Ų4671.4 Ų71.447%0.47440%0.401SS..  trans659178.200000116E544 C545 A551E544-G549 WeakPolarHBondContact OE1-CA 3.4Å; C545-G549 WeakPolarHBondContact O-CA 3Å; C545-G549 PolarHBondContact O-N 2.9Å; G549-A551 PolarHBondContact O-N 2.99Å
550K85.7Confident87.4Confident116 Ų11671.3 Ų71.350%0.50439%0.391SS..  trans-80.6117.5-177.8-74.8177.4-173.7163.60110.2C545 C548 F552C545-K550 HydrophobicContact CB-CB 4.45Å; C545-K550 WeakPolarHBondContact CB-O 3.45Å; C545-K550 PolarHBondContact N-O 3.38Å; C548-K550 PolarHBondContact O-N 3.36Å; C548-K550 VanDerWaalsContact SG-CG 3.57Å; K550-F552 HydrophobicContact CB-CE2 3.8Å; K550-F552 HydrophobicContact CB-CZ 4.16Å; K550-F552 VanDerWaalsContact O-CD2 3.31Å; K550-F552 WeakPolarHBondContact O-CD2 3.5Å; K550-F552 WeakPolarHBondContact O-CE2 3.37Å
551A89Confident87.6Confident36 Ų3667.4 Ų67.430%0.29837%0.373SS..EExtended strand (participates in β ladder)trans-97.3140.6-179.400000113.1K541 E544 G549K541-A551 HydrophobicContact CB-CB 3.55Å; K541-A551 HydrophobicContact CD-CB 4.24Å; K541-A551 WeakPolarHBondContact CD-O 3.33Å; K541-A551 HydrophobicContact CG-CB 4.44Å; E544-A551 HydrophobicContact CB-CB 4.46Å; E544-A551 HydrophobicContact CG-CB 4.43Å; G549-A551 PolarHBondContact O-N 2.99Å
552F87.3Confident87.6Confident50 Ų5064.6 Ų64.622%0.21936%0.362CS..EExtended strand (participates in β ladder)trans-126.1146.8-175.9-61.8-94.6000112.2K541 Y543 K550 E554 L558 H561K541-F552 CarbonylContact C-O 3.56Å; K541-F552 VanDerWaalsContact CA-O 3.28Å; K541-F552 WeakPolarHBondContact CA-O 3.45Å; Y543-F552 WeakPolarHBondContact CD2-O 3.49Å; Y543-F552 PolarHBondContact N-O 3.34Å; Y543-F552 PolarHBondContact O-N 3.19Å; K550-F552 HydrophobicContact CB-CE2 3.8Å; K550-F552 HydrophobicContact CB-CZ 4.16Å; K550-F552 VanDerWaalsContact O-CD2 3.31Å; K550-F552 WeakPolarHBondContact O-CD2 3.5Å; K550-F552 WeakPolarHBondContact O-CE2 3.37Å; F552-E554 VanDerWaalsContact C-N 3.31Å; F552-L558 HydrophobicContact CB-CB 4.42Å; F552-L558 HydrophobicContact CD2-CB 4.15Å; F552-L558 HydrophobicContact CD2-CD1 4.01Å; F552-L558 HydrophobicContact CE2-CD1 4.25Å; F552-L558 HydrophobicContact CG-CB 4.42Å; F552-H561 HydrophobicContact CE1-CB 4.21Å; F552-H561 HydrophobicContact CE2-CB 4.07Å; F552-H561 AromaticContact CE2-CD2 3.23Å; F552-H561 WeakPolarHBondContact CE2-CD2 3.06Å; F552-H561 AromaticContact CE2-CG 3.85Å; F552-H561 HydrophobicContact CZ-CB 3.65Å; F552-H561 AromaticContact CZ-CD2 3.29Å; F552-H561 WeakPolarHBondContact CZ-CD2 3.47Å; F552-H561 AromaticContact CZ-CG 3.47Å; F552-H561 VanDerWaalsContact CZ-CG 3.47Å
553G84.9Confident87.7Confident23 Ų2364 Ų6424%0.23735%0.35CS..SBendtrans-74.8-16.2175.200000114.6R535R535-G553 WeakPolarHBondContact CD-O 3.48Å; R535-G553 PolarHBondContact NH1-O 3.07Å
554E86.3Confident87.5Confident78 Ų7864.6 Ų64.636%0.36436%0.362SS..  trans-133.6143178-54.3-165.3157.500113.3S532 F552 S556 S557 L558S532-E554 VanDerWaalsContact OG-CG 3.32Å; S532-E554 WeakPolarHBondContact OG-CG 3.49Å; S532-E554 PolarHBondContact OG-OE1 2.8Å; F552-E554 VanDerWaalsContact C-N 3.31Å; E554-S556 VanDerWaalsContact C-N 3.3Å; E554-S556 WeakPolarHBondContact CB-OG 3.48Å; E554-S556 PolarHBondContact O-N 3Å; E554-S556 PolarHBondContact OE2-OG 3.18Å; E554-S557 WeakPolarHBondContact O-CB 3.42Å; E554-S557 PolarHBondContact O-N 2.82Å; E554-L558 PolarHBondContact O-N 2.79Å
555K86.4Confident87.3Confident147 Ų14762.8 Ų62.864%0.63935%0.354SS*.Hα-helixtrans-66.6-30.2176.2-173.5171.4-178.5172.20112.9Y543 A559Y543-K555 HydrophobicContact CD1-CB 3.96Å; Y543-K555 HydrophobicContact CD1-CG 4.44Å; Y543-K555 HydrophobicContact CD2-CB 4.38Å; Y543-K555 VanDerWaalsContact CD2-N 3.28Å; Y543-K555 HydrophobicContact CE1-CB 3.93Å; Y543-K555 HydrophobicContact CE2-CB 4.33Å; Y543-K555 HydrophobicContact CG-CB 4.19Å; K555-A559 WeakPolarHBondContact O-CB 3.44Å; K555-A559 PolarHBondContact O-N 2.89Å
556S85.5Confident87Confident67 Ų6766.6 Ų66.647%0.46938%0.377SS..Hα-helixtrans-52.6-53.1168.522.30000111E554 A559 T560E554-S556 VanDerWaalsContact C-N 3.3Å; E554-S556 WeakPolarHBondContact CB-OG 3.48Å; E554-S556 PolarHBondContact O-N 3Å; E554-S556 PolarHBondContact OE2-OG 3.18Å; S556-A559 PolarHBondContact O-N 3.09Å; S556-T560 PolarHBondContact O-N 2.98Å; S556-T560 PolarHBondContact O-OG1 3.48Å
557S87.9Confident86.8Confident44 Ų4462.5 Ų62.531%0.30836%0.361SS..Hα-helixtrans-63.5-45.9-179.1-56.70000111.9E554 A559 T560 H561E554-S557 WeakPolarHBondContact O-CB 3.42Å; E554-S557 PolarHBondContact O-N 2.82Å; S557-A559 PolarHBondContact O-N 3.02Å; S557-T560 WeakPolarHBondContact CA-OG1 3.4Å; S557-T560 PolarHBondContact O-N 2.89Å; S557-T560 PolarHBondContact O-OG1 3.36Å; S557-H561 WeakPolarHBondContact O-CB 3.37Å; S557-H561 PolarHBondContact O-N 2.86Å
558L90.8Very high86.7Confident18 Ų1862.5 Ų62.59%0.09436%0.36CS..Hα-helixtrans-57.3-49.2173.9175.562000111.5E544 C545 F552 E554 T560 H561 Q562E544-L558 WeakPolarHBondContact O-CD2 3.42Å; C545-L558 HydrophobicContact CB-CD1 3.62Å; F552-L558 HydrophobicContact CB-CB 4.42Å; F552-L558 HydrophobicContact CD2-CB 4.15Å; F552-L558 HydrophobicContact CD2-CD1 4.01Å; F552-L558 HydrophobicContact CE2-CD1 4.25Å; F552-L558 HydrophobicContact CG-CB 4.42Å; E554-L558 PolarHBondContact O-N 2.79Å; L558-T560 VanDerWaalsContact C-N 3.28Å; L558-T560 PolarHBondContact O-N 3.24Å; L558-H561 CarbonylContact O-C 3.14Å; L558-H561 WeakPolarHBondContact O-CA 3.47Å; L558-H561 WeakPolarHBondContact O-CB 3.27Å; L558-H561 PolarHBondContact O-N 3.2Å; L558-Q562 HydrophobicContact CD1-CG 4.07Å; L558-Q562 HydrophobicContact CG-CG 4.38Å; L558-Q562 WeakPolarHBondContact O-CG 3.31Å; L558-Q562 PolarHBondContact O-N 3.11Å
559A87.5Confident86.8Confident41 Ų4166.1 Ų66.134%0.33937%0.371SS..Hα-helixtrans-63.2-31.9179.900000113.1K555 S556 S557 H561K555-A559 WeakPolarHBondContact O-CB 3.44Å; K555-A559 PolarHBondContact O-N 2.89Å; S556-A559 PolarHBondContact O-N 3.09Å; S557-A559 PolarHBondContact O-N 3.02Å; A559-H561 VanDerWaalsContact C-N 3.34Å
560T87.8Confident87Confident45 Ų4567.2 Ų67.228%0.27637%0.37SS..Hα-helixtrans-75.4-21.7170.855.20000113.9S556 S557 L558 Q582S556-T560 PolarHBondContact O-N 2.98Å; S556-T560 PolarHBondContact O-OG1 3.48Å; S557-T560 WeakPolarHBondContact CA-OG1 3.4Å; S557-T560 PolarHBondContact O-N 2.89Å; S557-T560 PolarHBondContact O-OG1 3.36Å; L558-T560 VanDerWaalsContact C-N 3.28Å; L558-T560 PolarHBondContact O-N 3.24Å; T560-Q582 HydrophobicContact CG2-CG 4.41Å
561H88.8Confident87.2Confident23 Ų2365.2 Ų65.211%0.10636%0.36CS..Hα-helixtrans-82.9-37.9176.4172.642000112.6C548 F552 S557 L558 A559 R563 T564 H565C548-H561 PolarHBondContact SG-NE2 2.85Å; F552-H561 HydrophobicContact CE1-CB 4.21Å; F552-H561 HydrophobicContact CE2-CB 4.07Å; F552-H561 AromaticContact CE2-CD2 3.23Å; F552-H561 WeakPolarHBondContact CE2-CD2 3.06Å; F552-H561 AromaticContact CE2-CG 3.85Å; F552-H561 HydrophobicContact CZ-CB 3.65Å; F552-H561 AromaticContact CZ-CD2 3.29Å; F552-H561 WeakPolarHBondContact CZ-CD2 3.47Å; F552-H561 AromaticContact CZ-CG 3.47Å; F552-H561 VanDerWaalsContact CZ-CG 3.47Å; S557-H561 WeakPolarHBondContact O-CB 3.37Å; S557-H561 PolarHBondContact O-N 2.86Å; L558-H561 CarbonylContact O-C 3.14Å; L558-H561 WeakPolarHBondContact O-CA 3.47Å; L558-H561 WeakPolarHBondContact O-CB 3.27Å; L558-H561 PolarHBondContact O-N 3.2Å; A559-H561 VanDerWaalsContact C-N 3.34Å; H561-R563 PolarHBondContact O-N 2.9Å; H561-R563 VanDerWaalsContact O-N 3.15Å; H561-T564 PolarHBondContact CE1-OG1 2.67Å; H561-T564 PolarHBondContact ND1-OG1 3.33Å; H561-T564 WeakPolarHBondContact O-CA 3.42Å; H561-T564 WeakPolarHBondContact O-CB 3.47Å; H561-T564 PolarHBondContact O-N 3.11Å; H561-T564 PolarHBondContact O-OG1 3.27Å; H561-H565 AromaticContact CE1-NE2 3.75Å
562Q87.1Confident87.2Confident72 Ų7270.7 Ų70.734%0.33638%0.379SS..Hα-helixtrans-56.4-33.2177.3-69.7174.7-71.800112L558 T564 H565 T566L558-Q562 HydrophobicContact CD1-CG 4.07Å; L558-Q562 HydrophobicContact CG-CG 4.38Å; L558-Q562 WeakPolarHBondContact O-CG 3.31Å; L558-Q562 PolarHBondContact O-N 3.11Å; Q562-T564 PolarHBondContact O-N 2.86Å; Q562-T564 VanDerWaalsContact O-N 3.09Å; Q562-H565 PolarHBondContact O-N 3.11Å; Q562-T566 PolarHBondContact O-N 3.05Å; Q562-T566 VanDerWaalsContact O-N 3.14Å
563R89.4Confident87.3Confident56 Ų5669 Ų6921%0.21137%0.373CS..Hα-helixtrans-59.7-17.1170.4-63.4-168.7-175.812615115.5H561 H565 G567 E568 S581H561-R563 PolarHBondContact O-N 2.9Å; H561-R563 VanDerWaalsContact O-N 3.15Å; R563-H565 VanDerWaalsContact C-N 3.34Å; R563-G567 CarbonylContact O-C 3.33Å; R563-G567 WeakPolarHBondContact O-CA 3.27Å; R563-G567 PolarHBondContact O-N 2.99Å; R563-G567 VanDerWaalsContact O-N 3.11Å; R563-E568 HydrophobicContact CB-CB 4.16Å; R563-E568 HydrophobicContact CG-CB 3.93Å; R563-E568 IonicContact NE-OE2 2.98Å; R563-E568 PolarHBondContact O-N 3.01Å; R563-S581 PolarHBondContact NH1-O 3.48Å
564T86.9Confident87.5Confident88 Ų8879.2 Ų79.254%0.5441%0.405SS..Hα-helixtrans-81.5-15.4173.867.90000113H561 Q562H561-T564 PolarHBondContact CE1-OG1 2.67Å; H561-T564 PolarHBondContact ND1-OG1 3.33Å; H561-T564 WeakPolarHBondContact O-CA 3.42Å; H561-T564 WeakPolarHBondContact O-CB 3.47Å; H561-T564 PolarHBondContact O-N 3.11Å; H561-T564 PolarHBondContact O-OG1 3.27Å; Q562-T564 PolarHBondContact O-N 2.86Å; Q562-T564 VanDerWaalsContact O-N 3.09Å
565H85.1Confident87.4Confident87 Ų8780 Ų8040%0.40341%0.411SS..Hα-helixtrans-93.7-49.3172.3-56.2-57000110.9E547 C548 H561 Q562 R563 G567E547-H565 IonicContact OE2-CD2 3.81Å; E547-H565 PolarHBondContact OE2-CD2 2.84Å; E547-H565 IonicContact OE2-CG 3.24Å; C548-H565 WeakPolarHBondContact CB-NE2 3.4Å; C548-H565 PolarHBondContact SG-NE2 3.08Å; H561-H565 AromaticContact CE1-NE2 3.75Å; Q562-H565 PolarHBondContact O-N 3.11Å; R563-H565 VanDerWaalsContact C-N 3.34Å; H565-G567 PolarHBondContact O-N 3.04Å
566T84.6Confident87.6Confident80 Ų8075 Ų7549%0.49139%0.394SS..Hα-helixtrans-72-13.1177.664.90000113.9Q562 E568Q562-T566 PolarHBondContact O-N 3.05Å; Q562-T566 VanDerWaalsContact O-N 3.14Å; T566-E568 PolarHBondContact O-N 2.93Å; T566-E568 WeakPolarHBondContact OG1-CG 3.4Å; T566-E568 PolarHBondContact OG1-N 3.44Å
567G83.6Confident87.5Confident45 Ų4581.5 Ų81.546%0.46442%0.417SS..  trans72.90.2-176.100000114.8R563 H565 K569R563-G567 CarbonylContact O-C 3.33Å; R563-G567 WeakPolarHBondContact O-CA 3.27Å; R563-G567 PolarHBondContact O-N 2.99Å; R563-G567 VanDerWaalsContact O-N 3.11Å; H565-G567 PolarHBondContact O-N 3.04Å; G567-K569 PolarHBondContact O-N 3.28Å
568E85.4Confident87.5Confident104 Ų10485.3 Ų85.349%0.48643%0.428SS..  trans-52.6127.1-176.8-86.4-179.4-155.700113.4R563 T566 P570 S581R563-E568 HydrophobicContact CB-CB 4.16Å; R563-E568 HydrophobicContact CG-CB 3.93Å; R563-E568 IonicContact NE-OE2 2.98Å; R563-E568 PolarHBondContact O-N 3.01Å; T566-E568 PolarHBondContact O-N 2.93Å; T566-E568 WeakPolarHBondContact OG1-CG 3.4Å; T566-E568 PolarHBondContact OG1-N 3.44Å; E568-P570 HydrophobicContact CB-CG 4.45Å; E568-S581 WeakPolarHBondContact O-CB 3.48Å
569K88.3Confident87.4Confident123 Ų12385.9 Ų85.954%0.53544%0.435SS..  trans-127.870176.6-71.9158.7176.2176.90111.7G567 Y571 A579 F580G567-K569 PolarHBondContact O-N 3.28Å; K569-Y571 PolarHBondContact O-N 3.13Å; K569-A579 HydrophobicContact CB-CB 3.56Å; K569-A579 HydrophobicContact CD-CB 4.17Å; K569-A579 WeakPolarHBondContact CD-O 3.49Å; K569-A579 HydrophobicContact CG-CB 4.42Å; K569-F580 CarbonylContact C-O 3.52Å; K569-F580 WeakPolarHBondContact CA-O 3.36Å
570P88.6Confident87.5Confident69 Ų6985.9 Ų85.945%0.44843%0.428SS..  trans-71.111.1-171.1-17.633.6000115.5E568E568-P570 HydrophobicContact CB-CG 4.45Å
571Y90.4Very high87.4Confident74 Ų7484.8 Ų84.829%0.2942%0.422SS..EExtended strand (participates in β ladder)trans-126.978.7-177-55.5-73.7000109.2K569 F580 Q582 K583K569-Y571 PolarHBondContact O-N 3.13Å; Y571-F580 WeakPolarHBondContact CB-O 3.43Å; Y571-F580 WeakPolarHBondContact CD2-O 3.38Å; Y571-F580 PolarHBondContact N-O 3.48Å; Y571-F580 PolarHBondContact O-N 3.42Å; Y571-Q582 VanDerWaalsContact CD2-C 3.43Å; Y571-K583 HydrophobicContact CD1-CB 3.74Å; Y571-K583 HydrophobicContact CD1-CG 4.19Å; Y571-K583 HydrophobicContact CE1-CB 3.67Å; Y571-K583 HydrophobicContact CE1-CD 4.36Å; Y571-K583 HydrophobicContact CE1-CG 4.32Å; Y571-K583 HydrophobicContact CE2-CB 4.47Å; Y571-K583 HydrophobicContact CG-CB 4.18Å
572E88.1Confident87.4Confident151 Ų15186.8 Ų86.871%0.70643%0.432SS*.EExtended strand (participates in β ladder)trans-73.1142.2175.2-70.7164.2-174.700111.4A579 L586E572-A579 HydrophobicContact CG-CB 3.78Å; E572-L586 WeakPolarHBondContact O-CD2 3.36Å
573C90.5Very high87.4Confident13 Ų1389.3 Ų89.39%0.08844%0.441CS..  trans-81144.5167.2-164.80000109.8C576 K578 L586C573-C576 WeakPolarHBondContact CB-O 3.47Å; C573-C576 VanDerWaalsContact O-O 3.12Å; C573-K578 VanDerWaalsContact CB-O 3.26Å; C573-K578 WeakPolarHBondContact CB-O 3.29Å; C573-K578 PolarHBondContact N-O 2.97Å; C573-L586 HydrophobicContact CB-CD1 3.76Å
574R87.9Confident87.2Confident239 Ų23989.9 Ų89.990%0.90245%0.454SS*.SBendtrans-85.2-23.1176.1-70.1-176.9172-171.4-6.1112.4
575D85.5Confident87.2Confident94 Ų9489 Ų8950%0.50344%0.444SS..SBendtrans-100.3-6.8-168.7-34.2-71.8000111.8H593D575-H593 HydrophobicContact CB-CB 4.23Å; D575-H593 IonicContact OD2-CD2 3.97Å
576C89.8Confident87.5Confident42 Ų4285.7 Ų85.728%0.28443%0.429SS..SBendtrans-164.5168.1163.4690000111.8C573 K578 H589 H593C573-C576 WeakPolarHBondContact CB-O 3.47Å; C573-C576 VanDerWaalsContact O-O 3.12Å; C576-K578 PolarHBondContact O-N 2.81Å; C576-H589 PolarHBondContact SG-NE2 3.31Å; C576-H593 PolarHBondContact SG-NE2 2.83Å; C576-H593 VanDerWaalsContact SG-NE2 3.37Å
577E84.6Confident87.5Confident203 Ų20385.6 Ų85.695%0.94943%0.425SS*.SBendtrans-63.312.6-177-58169.2177.700116.1A579E577-A579 PolarHBondContact O-N 3.03Å
578K86.1Confident87.6Confident125 Ų12585.5 Ų85.554%0.54342%0.415SS..  trans-88.9113.2-175-69.2180-177.2171.60111.6C573 C576 F580C573-K578 VanDerWaalsContact CB-O 3.26Å; C573-K578 WeakPolarHBondContact CB-O 3.29Å; C573-K578 PolarHBondContact N-O 2.97Å; C576-K578 PolarHBondContact O-N 2.81Å; K578-F580 HydrophobicContact CB-CE2 3.77Å; K578-F580 HydrophobicContact CB-CZ 3.95Å; K578-F580 VanDerWaalsContact O-CE2 3.25Å; K578-F580 WeakPolarHBondContact O-CE2 3.31Å
579A89.5Confident87.7Confident29 Ų2981.2 Ų81.224%0.2440%0.396CS..EExtended strand (participates in β ladder)trans-102144.8173.300000112.7K569 E572 E577K569-A579 HydrophobicContact CB-CB 3.56Å; K569-A579 HydrophobicContact CD-CB 4.17Å; K569-A579 WeakPolarHBondContact CD-O 3.49Å; K569-A579 HydrophobicContact CG-CB 4.42Å; E572-A579 HydrophobicContact CG-CB 3.78Å; E577-A579 PolarHBondContact O-N 3.03Å
580F89.3Confident87.5Confident41 Ų4178.5 Ų78.518%0.1839%0.385CS..EExtended strand (participates in β ladder)trans-125.5150.8-174.7-60.1-91.9000112.3K569 Y571 K578 Q585 L586 H589K569-F580 CarbonylContact C-O 3.52Å; K569-F580 WeakPolarHBondContact CA-O 3.36Å; Y571-F580 WeakPolarHBondContact CB-O 3.43Å; Y571-F580 WeakPolarHBondContact CD2-O 3.38Å; Y571-F580 PolarHBondContact N-O 3.48Å; Y571-F580 PolarHBondContact O-N 3.42Å; K578-F580 HydrophobicContact CB-CE2 3.77Å; K578-F580 HydrophobicContact CB-CZ 3.95Å; K578-F580 VanDerWaalsContact O-CE2 3.25Å; K578-F580 WeakPolarHBondContact O-CE2 3.31Å; F580-Q585 HydrophobicContact CB-CB 4.05Å; F580-Q585 HydrophobicContact CD1-CB 3.65Å; F580-Q585 HydrophobicContact CE1-CB 4.49Å; F580-Q585 HydrophobicContact CG-CB 4.07Å; F580-L586 HydrophobicContact CB-CB 4.49Å; F580-L586 HydrophobicContact CD2-CB 4.12Å; F580-L586 HydrophobicContact CD2-CD1 4.14Å; F580-L586 HydrophobicContact CE2-CD1 4.38Å; F580-L586 HydrophobicContact CG-CB 4.49Å; F580-H589 HydrophobicContact CE1-CB 4.16Å; F580-H589 HydrophobicContact CE2-CB 3.89Å; F580-H589 AromaticContact CE2-CD2 3.26Å; F580-H589 WeakPolarHBondContact CE2-CD2 3.38Å; F580-H589 AromaticContact CE2-CG 3.68Å; F580-H589 HydrophobicContact CZ-CB 3.53Å; F580-H589 AromaticContact CZ-CD2 3.44Å; F580-H589 VanDerWaalsContact CZ-CD2 3.44Å; F580-H589 WeakPolarHBondContact CZ-CD2 3.21Å; F580-H589 AromaticContact CZ-CG 3.4Å
581S87Confident87.4Confident23 Ų2377.8 Ų77.816%0.16137%0.373CS..SBendtrans-84.3-10178.562.60000113.7R563 E568R563-S581 PolarHBondContact NH1-O 3.48Å; E568-S581 WeakPolarHBondContact O-CB 3.48Å
582Q87.9Confident87.1Confident65 Ų6579.3 Ų79.330%0.30439%0.385SS..SBendtrans-136.8136.6177.4-53.3-176.86.200112.1T560 Y571 S584 Q585 L586T560-Q582 HydrophobicContact CG2-CG 4.41Å; Y571-Q582 VanDerWaalsContact CD2-C 3.43Å; Q582-S584 WeakPolarHBondContact CB-OG 3.33Å; Q582-S584 PolarHBondContact O-N 3.24Å; Q582-S584 PolarHBondContact OE1-OG 3.28Å; Q582-Q585 HydrophobicContact CB-CG 4.14Å; Q582-Q585 WeakPolarHBondContact O-CB 3.45Å; Q582-Q585 PolarHBondContact O-N 3.07Å; Q582-L586 PolarHBondContact O-N 3.41Å
583K87.3Confident86.9Confident125 Ų12575.9 Ų75.954%0.54337%0.369SS..Hα-helixtrans-59.7-31.1177.7-171.6167.1-178.3171.90113.6Y571 Q585 L586 N587Y571-K583 HydrophobicContact CD1-CB 3.74Å; Y571-K583 HydrophobicContact CD1-CG 4.19Å; Y571-K583 HydrophobicContact CE1-CB 3.67Å; Y571-K583 HydrophobicContact CE1-CD 4.36Å; Y571-K583 HydrophobicContact CE1-CG 4.32Å; Y571-K583 HydrophobicContact CE2-CB 4.47Å; Y571-K583 HydrophobicContact CG-CB 4.18Å; K583-Q585 VanDerWaalsContact C-N 3.28Å; K583-Q585 PolarHBondContact O-N 3.09Å; K583-L586 PolarHBondContact O-N 3.12Å; K583-N587 WeakPolarHBondContact O-CB 3.39Å; K583-N587 PolarHBondContact O-N 3.26Å; K583-N587 PolarHBondContact O-OD1 3.37Å; K583-N587 VanDerWaalsContact O-OD1 3.08Å
584S85.2Confident86.5Confident67 Ų6779.5 Ų79.547%0.46939%0.391SS..Hα-helixtrans-56.4-41.5173.742.30000112.5Q582 N587 T588Q582-S584 WeakPolarHBondContact CB-OG 3.33Å; Q582-S584 PolarHBondContact O-N 3.24Å; Q582-S584 PolarHBondContact OE1-OG 3.28Å; S584-N587 PolarHBondContact O-N 2.96Å; S584-T588 PolarHBondContact O-N 3.15Å; S584-T588 VanDerWaalsContact O-N 3.07Å; S584-T588 PolarHBondContact O-OG1 2.82Å
585Q87.6Confident86.2Confident70 Ų7070.1 Ų70.133%0.32737%0.369SS..Hα-helixtrans-73.3-39.1-179.8-60.6166.6-7.600111.6F580 Q582 K583 T588 H589F580-Q585 HydrophobicContact CB-CB 4.05Å; F580-Q585 HydrophobicContact CD1-CB 3.65Å; F580-Q585 HydrophobicContact CE1-CB 4.49Å; F580-Q585 HydrophobicContact CG-CB 4.07Å; Q582-Q585 HydrophobicContact CB-CG 4.14Å; Q582-Q585 WeakPolarHBondContact O-CB 3.45Å; Q582-Q585 PolarHBondContact O-N 3.07Å; K583-Q585 VanDerWaalsContact C-N 3.28Å; K583-Q585 PolarHBondContact O-N 3.09Å; Q585-T588 PolarHBondContact O-N 3.45Å; Q585-T588 PolarHBondContact O-OG1 3.01Å; Q585-H589 VanDerWaalsContact O-CB 3.24Å; Q585-H589 WeakPolarHBondContact O-CB 3.47Å; Q585-H589 PolarHBondContact O-N 3.27Å
586L89.5Confident86.1Confident17 Ų1771 Ų719%0.08937%0.37CS..Hα-helixtrans-60.3-48.8170.8174.660.9000110.5E572 C573 F580 Q582 K583 T588 H589 Q590E572-L586 WeakPolarHBondContact O-CD2 3.36Å; C573-L586 HydrophobicContact CB-CD1 3.76Å; F580-L586 HydrophobicContact CB-CB 4.49Å; F580-L586 HydrophobicContact CD2-CB 4.12Å; F580-L586 HydrophobicContact CD2-CD1 4.14Å; F580-L586 HydrophobicContact CE2-CD1 4.38Å; F580-L586 HydrophobicContact CG-CB 4.49Å; Q582-L586 PolarHBondContact O-N 3.41Å; K583-L586 PolarHBondContact O-N 3.12Å; L586-T588 VanDerWaalsContact C-N 3.32Å; L586-T588 PolarHBondContact O-N 2.61Å; L586-H589 WeakPolarHBondContact O-CB 3.46Å; L586-H589 PolarHBondContact O-N 3.18Å; L586-H589 VanDerWaalsContact O-N 3.12Å; L586-Q590 HydrophobicContact CD1-CG 3.94Å; L586-Q590 HydrophobicContact CG-CG 4.36Å; L586-Q590 WeakPolarHBondContact O-CG 3.24Å; L586-Q590 PolarHBondContact O-N 3.32Å
587N85.8Confident85.9Confident79 Ų7973.8 Ų73.842%0.42238%0.377SS..Hα-helixtrans-60.4-34.9179.2-77.431000113.3K583 S584K583-N587 WeakPolarHBondContact O-CB 3.39Å; K583-N587 PolarHBondContact O-N 3.26Å; K583-N587 PolarHBondContact O-OD1 3.37Å; K583-N587 VanDerWaalsContact O-OD1 3.08Å; S584-N587 PolarHBondContact O-N 2.96Å
588T84.8Confident86Confident42 Ų4267.7 Ų67.726%0.25836%0.355SS..Hα-helixtrans-79.1-33.2173.555.70000112.3S584 Q585 L586 R591 E610S584-T588 PolarHBondContact O-N 3.15Å; S584-T588 VanDerWaalsContact O-N 3.07Å; S584-T588 PolarHBondContact O-OG1 2.82Å; Q585-T588 PolarHBondContact O-N 3.45Å; Q585-T588 PolarHBondContact O-OG1 3.01Å; L586-T588 VanDerWaalsContact C-N 3.32Å; L586-T588 PolarHBondContact O-N 2.61Å; T588-R591 WeakPolarHBondContact O-CB 3.42Å; T588-R591 PolarHBondContact O-N 2.69Å; T588-E610 HydrophobicContact CG2-CG 4.27Å
589H87.4Confident86.1Confident15 Ų1565.1 Ų65.17%0.06934%0.342CS..Hα-helixtrans-63.8-42.2173.9170.944.1000112.9C576 F580 Q585 L586 R591 I592 H593C576-H589 PolarHBondContact SG-NE2 3.31Å; F580-H589 HydrophobicContact CE1-CB 4.16Å; F580-H589 HydrophobicContact CE2-CB 3.89Å; F580-H589 AromaticContact CE2-CD2 3.26Å; F580-H589 WeakPolarHBondContact CE2-CD2 3.38Å; F580-H589 AromaticContact CE2-CG 3.68Å; F580-H589 HydrophobicContact CZ-CB 3.53Å; F580-H589 AromaticContact CZ-CD2 3.44Å; F580-H589 VanDerWaalsContact CZ-CD2 3.44Å; F580-H589 WeakPolarHBondContact CZ-CD2 3.21Å; F580-H589 AromaticContact CZ-CG 3.4Å; Q585-H589 VanDerWaalsContact O-CB 3.24Å; Q585-H589 WeakPolarHBondContact O-CB 3.47Å; Q585-H589 PolarHBondContact O-N 3.27Å; L586-H589 WeakPolarHBondContact O-CB 3.46Å; L586-H589 PolarHBondContact O-N 3.18Å; L586-H589 VanDerWaalsContact O-N 3.12Å; H589-R591 PolarHBondContact O-N 3Å; H589-R591 VanDerWaalsContact O-N 3.1Å; H589-I592 VanDerWaalsContact O-CB 3.25Å; H589-I592 WeakPolarHBondContact O-CB 3.32Å; H589-I592 WeakPolarHBondContact O-CG1 3.34Å; H589-I592 PolarHBondContact O-N 3.38Å; H589-H593 AromaticContact CE1-CD2 3.96Å; H589-H593 AromaticContact CE1-NE2 3.41Å; H589-H593 PolarHBondContact CE1-NE2 3.25Å; H589-H593 AromaticContact NE2-CD2 3.87Å; H589-H593 AromaticContact NE2-NE2 3.27Å; H589-H593 PolarHBondContact NE2-NE2 3.02Å
590Q85.4Confident86Confident66 Ų6669 Ų6931%0.30836%0.355SS..Hα-helixtrans-58.4-26-179.4-74.9-178.3-67.900113.2L586 I592 H593 T594L586-Q590 HydrophobicContact CD1-CG 3.94Å; L586-Q590 HydrophobicContact CG-CG 4.36Å; L586-Q590 WeakPolarHBondContact O-CG 3.24Å; L586-Q590 PolarHBondContact O-N 3.32Å; Q590-I592 PolarHBondContact O-N 3.29Å; Q590-H593 WeakPolarHBondContact O-CB 3.43Å; Q590-H593 PolarHBondContact O-N 3.31Å; Q590-T594 PolarHBondContact O-N 3.41Å; Q590-T594 VanDerWaalsContact O-N 3.08Å
591R85.8Confident86.1Confident54 Ų5467 Ų6720%0.20435%0.347CS..Hα-helixtrans-63-21.3172.9-63.1-172.8178.7132.712114.2T588 H589 H593 T594 G595 E596 F609T588-R591 WeakPolarHBondContact O-CB 3.42Å; T588-R591 PolarHBondContact O-N 2.69Å; H589-R591 PolarHBondContact O-N 3Å; H589-R591 VanDerWaalsContact O-N 3.1Å; R591-H593 VanDerWaalsContact C-N 3.28Å; R591-T594 WeakPolarHBondContact CA-OG1 3.36Å; R591-G595 CarbonylContact O-C 3.41Å; R591-G595 WeakPolarHBondContact O-CA 3.3Å; R591-G595 PolarHBondContact O-N 3.35Å; R591-E596 HydrophobicContact CG-CB 4.37Å; R591-E596 PolarHBondContact O-N 3.27Å; R591-F609 HydrophobicContact CB-CD1 3.84Å; R591-F609 HydrophobicContact CB-CE1 4.44Å; R591-F609 PolarHBondContact NH1-O 3.08Å; R591-F609 VanDerWaalsContact O-CE1 3.29Å; R591-F609 WeakPolarHBondContact O-CE1 3.44Å
592I84.1Confident86.1Confident105 Ų10570.9 Ų70.954%0.53837%0.374SS..Hα-helixtrans-68.6-33.7173.7-57.3179.7000110.1H589 Q590H589-I592 VanDerWaalsContact O-CB 3.25Å; H589-I592 WeakPolarHBondContact O-CB 3.32Å; H589-I592 WeakPolarHBondContact O-CG1 3.34Å; H589-I592 PolarHBondContact O-N 3.38Å; Q590-I592 PolarHBondContact O-N 3.29Å
593H84.1Confident86Confident79 Ų7973.1 Ų73.137%0.36639%0.387SS..Hα-helixtrans-82.3-42178.8-61.2-62.6000112.3D575 C576 H589 Q590 R591 G595D575-H593 HydrophobicContact CB-CB 4.23Å; D575-H593 IonicContact OD2-CD2 3.97Å; C576-H593 PolarHBondContact SG-NE2 2.83Å; C576-H593 VanDerWaalsContact SG-NE2 3.37Å; H589-H593 AromaticContact CE1-CD2 3.96Å; H589-H593 AromaticContact CE1-NE2 3.41Å; H589-H593 PolarHBondContact CE1-NE2 3.25Å; H589-H593 AromaticContact NE2-CD2 3.87Å; H589-H593 AromaticContact NE2-NE2 3.27Å; H589-H593 PolarHBondContact NE2-NE2 3.02Å; Q590-H593 WeakPolarHBondContact O-CB 3.43Å; Q590-H593 PolarHBondContact O-N 3.31Å; R591-H593 VanDerWaalsContact C-N 3.28Å; H593-G595 VanDerWaalsContact C-N 3.28Å; H593-G595 PolarHBondContact O-N 3.2Å
594T83Confident86.1Confident89 Ų8969.5 Ų69.555%0.54638%0.378SS..Hα-helixtrans-76.8-13.5175.763.90000113.6Q590 R591 E596Q590-T594 PolarHBondContact O-N 3.41Å; Q590-T594 VanDerWaalsContact O-N 3.08Å; R591-T594 WeakPolarHBondContact CA-OG1 3.36Å; T594-E596 PolarHBondContact O-N 3.26Å; T594-E596 WeakPolarHBondContact OG1-CB 3.49Å; T594-E596 WeakPolarHBondContact OG1-CG 3.48Å; T594-E596 PolarHBondContact OG1-N 3.27Å
595G81.4Confident86.1Confident43 Ų4376 Ų7644%0.44339%0.392SS..  trans71.7-3.4-174.200000114.9R591 H593 K597R591-G595 CarbonylContact O-C 3.41Å; R591-G595 WeakPolarHBondContact O-CA 3.3Å; R591-G595 PolarHBondContact O-N 3.35Å; H593-G595 VanDerWaalsContact C-N 3.28Å; H593-G595 PolarHBondContact O-N 3.2Å; G595-K597 PolarHBondContact O-N 3.11Å
596E82.2Confident86Confident111 Ų11179 Ų7952%0.51940%0.404SS..  trans-57.7124.4-176.1-77.4-179.7-179.300112.6R591 T594 P598 F609R591-E596 HydrophobicContact CG-CB 4.37Å; R591-E596 PolarHBondContact O-N 3.27Å; T594-E596 PolarHBondContact O-N 3.26Å; T594-E596 WeakPolarHBondContact OG1-CB 3.49Å; T594-E596 WeakPolarHBondContact OG1-CG 3.48Å; T594-E596 PolarHBondContact OG1-N 3.27Å; E596-P598 WeakPolarHBondContact O-CD 3.44Å; E596-F609 WeakPolarHBondContact O-CD1 3.28Å
597K85.4Confident86Confident102 Ų10280 Ų8044%0.44341%0.414SS..  trans-12478.3175.6-70.9162.7-179173.50110.5G595 Y599 A607 F608 F609G595-K597 PolarHBondContact O-N 3.11Å; K597-Y599 PolarHBondContact O-N 3.26Å; K597-A607 HydrophobicContact CB-CB 3.54Å; K597-A607 HydrophobicContact CD-CB 4.27Å; K597-A607 HydrophobicContact CG-CB 4.5Å; K597-F608 CarbonylContact C-O 3.23Å; K597-F608 VanDerWaalsContact CA-O 3.31Å; K597-F608 WeakPolarHBondContact CA-O 3.5Å; K597-F609 HydrophobicContact CD-CE1 4.3Å; K597-F609 HydrophobicContact CD-CZ 4.29Å; K597-F609 HydrophobicContact CG-CD1 3.71Å; K597-F609 HydrophobicContact CG-CE1 3.6Å; K597-F609 HydrophobicContact CG-CE2 4.49Å; K597-F609 HydrophobicContact CG-CG 4.22Å; K597-F609 HydrophobicContact CG-CZ 4.05Å
598P86.6Confident86.1Confident74 Ų7478 Ų7848%0.48140%0.402SS..  trans-68-1.9-171.1-20.734.2000115.6E596E596-P598 WeakPolarHBondContact O-CD 3.44Å
599Y88.3Confident86Confident71 Ų7178.7 Ų78.728%0.27840%0.401SS..EExtended strand (participates in β ladder)trans-118.282.8-172.9-56.6-71.8000110.5K597 A607 F608 K611K597-Y599 PolarHBondContact O-N 3.26Å; Y599-A607 WeakPolarHBondContact O-CA 3.38Å; Y599-F608 PolarHBondContact N-O 3.43Å; Y599-F608 PolarHBondContact O-N 3.44Å; Y599-K611 HydrophobicContact CD1-CB 3.85Å; Y599-K611 HydrophobicContact CD1-CG 4.25Å; Y599-K611 HydrophobicContact CE1-CB 3.7Å; Y599-K611 HydrophobicContact CE1-CD 4.47Å; Y599-K611 HydrophobicContact CE1-CG 4.27Å; Y599-K611 HydrophobicContact CE2-CB 4.49Å; Y599-K611 HydrophobicContact CG-CB 4.31Å
600E88.8Confident85.9Confident110 Ų11081.6 Ų81.651%0.51442%0.415SS..EExtended strand (participates in β ladder)trans-80.1141.1176.5-164.8-179.9155.600112.7R605 A607 L614E600-R605 VanDerWaalsContact OE1-CA 3.32Å; E600-R605 WeakPolarHBondContact OE1-CA 3.45Å; E600-R605 WeakPolarHBondContact OE1-CB 3.28Å; E600-R605 VanDerWaalsContact OE1-CG 3.22Å; E600-R605 WeakPolarHBondContact OE1-CG 3.14Å; E600-A607 HydrophobicContact CB-CB 4.44Å; E600-A607 HydrophobicContact CG-CB 4.49Å; E600-L614 WeakPolarHBondContact O-CD2 3.09Å
601C90.2Very high85.9Confident0 Ų084.7 Ų84.70%043%0.427CS..  trans-85.8108.9170.5-177.60000111.2L603 C604 R605 K606 F608 L614 H617C601-L603 PolarHBondContact O-N 3.16Å; C601-C604 PolarHBondContact O-N 3.35Å; C601-C604 VanDerWaalsContact O-N 3.16Å; C601-R605 VanDerWaalsContact O-CA 3.31Å; C601-R605 WeakPolarHBondContact O-CA 3.35Å; C601-R605 PolarHBondContact O-N 2.91Å; C601-K606 VanDerWaalsContact CB-O 3.24Å; C601-K606 WeakPolarHBondContact CB-O 3.45Å; C601-K606 PolarHBondContact N-O 3.17Å; C601-F608 HydrophobicContact CB-CE2 4.43Å; C601-L614 HydrophobicContact CB-CD1 3.66Å; C601-H617 PolarHBondContact SG-CD2 3.46Å; C601-H617 PolarHBondContact SG-NE2 2.63Å; C601-H617 VanDerWaalsContact SG-NE2 3.37Å
602S87.6Confident85.9Confident105 Ų10585.1 Ų85.173%0.73444%0.438SS*.THydrogen-bonded Turntrans-52.6-29.5178.752.10000114.7
603L86.6Confident86.1Confident111 Ų11182.8 Ų82.858%0.58143%0.425SS*.THydrogen-bonded Turntrans-83-20.9-176.2-63.1179.3000114.7C601 H621C601-L603 PolarHBondContact O-N 3.16Å; L603-H621 HydrophobicContact CD1-CB 3.52Å
604C88.6Confident86.3Confident50 Ų5080.1 Ų80.134%0.33841%0.413SS..THydrogen-bonded Turntrans-151.414.9-178.373.60000115.5C601 K606 H617 H621C601-C604 PolarHBondContact O-N 3.35Å; C601-C604 VanDerWaalsContact O-N 3.16Å; C604-K606 PolarHBondContact O-N 2.75Å; C604-H617 PolarHBondContact SG-NE2 3.11Å; C604-H621 PolarHBondContact SG-NE2 3.04Å
605R86.1Confident86.5Confident204 Ų20479.8 Ų79.877%0.7741%0.407SS*.  trans5316.9178.3-54.5-163.4-176.3163.90.8116.2E600 C601 A607E600-R605 VanDerWaalsContact OE1-CA 3.32Å; E600-R605 WeakPolarHBondContact OE1-CA 3.45Å; E600-R605 WeakPolarHBondContact OE1-CB 3.28Å; E600-R605 VanDerWaalsContact OE1-CG 3.22Å; E600-R605 WeakPolarHBondContact OE1-CG 3.14Å; C601-R605 VanDerWaalsContact O-CA 3.31Å; C601-R605 WeakPolarHBondContact O-CA 3.35Å; C601-R605 PolarHBondContact O-N 2.91Å; R605-A607 PolarHBondContact O-N 3.17Å
606K85.4Confident86.8Confident133 Ų13382.5 Ų82.558%0.57840%0.404SS*.  trans-76.2119.8172.2-71.2-173.4177.8-178.20109.5C601 C604 F608C601-K606 VanDerWaalsContact CB-O 3.24Å; C601-K606 WeakPolarHBondContact CB-O 3.45Å; C601-K606 PolarHBondContact N-O 3.17Å; C604-K606 PolarHBondContact O-N 2.75Å; K606-F608 HydrophobicContact CB-CE2 4.01Å; K606-F608 HydrophobicContact CB-CZ 4.17Å; K606-F608 WeakPolarHBondContact O-CD2 3.4Å; K606-F608 WeakPolarHBondContact O-CE2 3.28Å
607A88.7Confident87.1Confident36 Ų3678.4 Ų78.430%0.29839%0.385SS..EExtended strand (participates in β ladder)trans-98.7145.5-179.500000112.5K597 Y599 E600 R605K597-A607 HydrophobicContact CB-CB 3.54Å; K597-A607 HydrophobicContact CD-CB 4.27Å; K597-A607 HydrophobicContact CG-CB 4.5Å; Y599-A607 WeakPolarHBondContact O-CA 3.38Å; E600-A607 HydrophobicContact CB-CB 4.44Å; E600-A607 HydrophobicContact CG-CB 4.49Å; R605-A607 PolarHBondContact O-N 3.17Å
608F87.1Confident87.2Confident39 Ų3976.1 Ų76.117%0.17138%0.377CS..EExtended strand (participates in β ladder)trans-126.5155.1-174-62.8-87.3000112.5K597 Y599 C601 K606 E613 L614 H617K597-F608 CarbonylContact C-O 3.23Å; K597-F608 VanDerWaalsContact CA-O 3.31Å; K597-F608 WeakPolarHBondContact CA-O 3.5Å; Y599-F608 PolarHBondContact N-O 3.43Å; Y599-F608 PolarHBondContact O-N 3.44Å; C601-F608 HydrophobicContact CB-CE2 4.43Å; K606-F608 HydrophobicContact CB-CE2 4.01Å; K606-F608 HydrophobicContact CB-CZ 4.17Å; K606-F608 WeakPolarHBondContact O-CD2 3.4Å; K606-F608 WeakPolarHBondContact O-CE2 3.28Å; F608-E613 HydrophobicContact CB-CB 4Å; F608-E613 HydrophobicContact CD1-CB 3.75Å; F608-E613 HydrophobicContact CG-CB 4.09Å; F608-L614 HydrophobicContact CB-CB 4.48Å; F608-L614 HydrophobicContact CD2-CB 4.12Å; F608-L614 HydrophobicContact CD2-CD1 4.04Å; F608-L614 HydrophobicContact CE2-CD1 4.29Å; F608-H617 HydrophobicContact CE1-CB 4.07Å; F608-H617 HydrophobicContact CE2-CB 3.7Å; F608-H617 AromaticContact CE2-CD2 3.47Å; F608-H617 VanDerWaalsContact CE2-CD2 3.47Å; F608-H617 WeakPolarHBondContact CE2-CD2 3.48Å; F608-H617 AromaticContact CE2-CG 3.51Å; F608-H617 HydrophobicContact CZ-CB 3.45Å; F608-H617 VanDerWaalsContact CZ-CB 3.45Å; F608-H617 AromaticContact CZ-CD2 3.69Å; F608-H617 AromaticContact CZ-CG 3.26Å; F608-H617 AromaticContact CZ-ND1 3.71Å
609F83.1Confident87.3Confident56 Ų5674.9 Ų74.925%0.24636%0.363CS..SBendtrans-77.2-26.1179.6-63-70.7000112.9R591 E596 K597R591-F609 HydrophobicContact CB-CD1 3.84Å; R591-F609 HydrophobicContact CB-CE1 4.44Å; R591-F609 PolarHBondContact NH1-O 3.08Å; R591-F609 VanDerWaalsContact O-CE1 3.29Å; R591-F609 WeakPolarHBondContact O-CE1 3.44Å; E596-F609 WeakPolarHBondContact O-CD1 3.28Å; K597-F609 HydrophobicContact CD-CE1 4.3Å; K597-F609 HydrophobicContact CD-CZ 4.29Å; K597-F609 HydrophobicContact CG-CD1 3.71Å; K597-F609 HydrophobicContact CG-CE1 3.6Å; K597-F609 HydrophobicContact CG-CE2 4.49Å; K597-F609 HydrophobicContact CG-CG 4.22Å; K597-F609 HydrophobicContact CG-CZ 4.05Å
610E85.1Confident87.3Confident76 Ų7674.8 Ų74.836%0.35537%0.37SS..SBendtrans-131.8149.6177.5-61.7-168.3172.600113.4T588 S612 E613 L614T588-E610 HydrophobicContact CG2-CG 4.27Å; E610-S612 WeakPolarHBondContact CB-OG 3.3Å; E610-S612 PolarHBondContact O-N 3.32Å; E610-S612 PolarHBondContact OE2-OG 2.99Å; E610-E613 HydrophobicContact CB-CG 4.34Å; E610-E613 PolarHBondContact O-N 3.38Å; E610-L614 PolarHBondContact O-N 3.35Å
611K85.9Confident87.1Confident131 Ų13173.4 Ų73.457%0.5736%0.363SS*.Hα-helixtrans-62.7-29.8173.4-167.5175.1-178.9175.60112.7Y599 E613 L614 I615Y599-K611 HydrophobicContact CD1-CB 3.85Å; Y599-K611 HydrophobicContact CD1-CG 4.25Å; Y599-K611 HydrophobicContact CE1-CB 3.7Å; Y599-K611 HydrophobicContact CE1-CD 4.47Å; Y599-K611 HydrophobicContact CE1-CG 4.27Å; Y599-K611 HydrophobicContact CE2-CB 4.49Å; Y599-K611 HydrophobicContact CG-CB 4.31Å; K611-E613 VanDerWaalsContact C-N 3.31Å; K611-E613 PolarHBondContact O-N 3.26Å; K611-L614 PolarHBondContact O-N 3.29Å; K611-I615 HydrophobicContact CG-CD1 4.03Å; K611-I615 HydrophobicContact CG-CG1 4.44Å; K611-I615 VanDerWaalsContact O-CG1 3.31Å; K611-I615 WeakPolarHBondContact O-CG1 3.36Å; K611-I615 PolarHBondContact O-N 3.06Å
612S85.5Confident86.9Confident62 Ų6277.2 Ų77.243%0.43439%0.387SS..Hα-helixtrans-56-45.9173.456.50000111.2E610 R616E610-S612 WeakPolarHBondContact CB-OG 3.3Å; E610-S612 PolarHBondContact O-N 3.32Å; E610-S612 PolarHBondContact OE2-OG 2.99Å; S612-R616 VanDerWaalsContact O-CB 3.3Å; S612-R616 WeakPolarHBondContact O-CB 3.32Å; S612-R616 PolarHBondContact O-N 3.03Å
613E87.6Confident86.7Confident56 Ų5674.3 Ų74.326%0.26237%0.373SS..Hα-helixtrans-71.5-41.1178.4-60.3-157.6108.800112.5F608 E610 K611 R616 H617F608-E613 HydrophobicContact CB-CB 4Å; F608-E613 HydrophobicContact CD1-CB 3.75Å; F608-E613 HydrophobicContact CG-CB 4.09Å; E610-E613 HydrophobicContact CB-CG 4.34Å; E610-E613 PolarHBondContact O-N 3.38Å; K611-E613 VanDerWaalsContact C-N 3.31Å; K611-E613 PolarHBondContact O-N 3.26Å; E613-R616 CarbonylContact O-C 3.54Å; E613-R616 PolarHBondContact O-N 3.21Å; E613-R616 IonicContact OE1-NH2 3.25Å; E613-R616 PolarHBondContact OE1-NH2 3.36Å; E613-H617 VanDerWaalsContact O-CB 3.24Å; E613-H617 WeakPolarHBondContact O-CB 3.15Å; E613-H617 PolarHBondContact O-N 2.87Å
614L89.4Confident86.7Confident23 Ų2373.4 Ų73.412%0.1237%0.366CS..Hα-helixtrans-60.2-46.6174174.859.7000111.4E600 C601 F608 E610 K611 R616 H617 L618E600-L614 WeakPolarHBondContact O-CD2 3.09Å; C601-L614 HydrophobicContact CB-CD1 3.66Å; F608-L614 HydrophobicContact CB-CB 4.48Å; F608-L614 HydrophobicContact CD2-CB 4.12Å; F608-L614 HydrophobicContact CD2-CD1 4.04Å; F608-L614 HydrophobicContact CE2-CD1 4.29Å; E610-L614 PolarHBondContact O-N 3.35Å; K611-L614 PolarHBondContact O-N 3.29Å; L614-R616 PolarHBondContact O-N 3.27Å; L614-H617 CarbonylContact O-C 3.6Å; L614-H617 WeakPolarHBondContact O-CA 3.34Å; L614-H617 WeakPolarHBondContact O-CB 3.4Å; L614-H617 PolarHBondContact O-N 2.93Å; L614-H617 VanDerWaalsContact O-N 3.08Å; L614-L618 HydrophobicContact CD1-CD1 4.35Å; L614-L618 HydrophobicContact CD1-CG 4.12Å; L614-L618 HydrophobicContact CG-CD1 4.22Å; L614-L618 HydrophobicContact CG-CG 4.46Å; L614-L618 WeakPolarHBondContact O-CG 3.35Å; L614-L618 PolarHBondContact O-N 3.32Å
615I86.6Confident86.7Confident82 Ų8277.2 Ų77.242%0.42138%0.377SS..Hα-helixtrans-61.6-45176.8-68.8166000110.7K611 H617 L618K611-I615 HydrophobicContact CG-CD1 4.03Å; K611-I615 HydrophobicContact CG-CG1 4.44Å; K611-I615 VanDerWaalsContact O-CG1 3.31Å; K611-I615 WeakPolarHBondContact O-CG1 3.36Å; K611-I615 PolarHBondContact O-N 3.06Å; I615-H617 PolarHBondContact O-N 3.48Å; I615-L618 PolarHBondContact O-N 3.33Å
616R87.8Confident86.8Confident101 Ų10170.8 Ų70.838%0.38136%0.362SS..Hα-helixtrans-59.8-34.5173.9-177.817171131.8-13.3112.1S612 E613 L614 R637 E638S612-R616 VanDerWaalsContact O-CB 3.3Å; S612-R616 WeakPolarHBondContact O-CB 3.32Å; S612-R616 PolarHBondContact O-N 3.03Å; E613-R616 CarbonylContact O-C 3.54Å; E613-R616 PolarHBondContact O-N 3.21Å; E613-R616 IonicContact OE1-NH2 3.25Å; E613-R616 PolarHBondContact OE1-NH2 3.36Å; L614-R616 PolarHBondContact O-N 3.27Å; R616-R637 PolarHBondContact O-NE 3.19Å; R616-R637 VanDerWaalsContact O-NE 3.08Å; R616-R637 PolarHBondContact O-NH2 2.88Å; R616-E638 VanDerWaalsContact CD-OE1 3.26Å; R616-E638 WeakPolarHBondContact CD-OE1 3.33Å; R616-E638 HydrophobicContact CG-CG 4.36Å; R616-E638 IonicContact CZ-OE1 3.96Å; R616-E638 IonicContact NE-OE1 3.38Å; R616-E638 IonicContact NH1-OE1 3.68Å; R616-E638 PolarHBondContact NH1-OE1 3.37Å; R616-E638 IonicContact NH1-OE2 3.88Å
617H88.7Confident87Confident24 Ų2468 Ų6811%0.11135%0.348CS..Hα-helixtrans-75.9-37.9177174.366.5000113.4C601 C604 F608 E613 L614 I615 R619 T620 H621 R637C601-H617 PolarHBondContact SG-CD2 3.46Å; C601-H617 PolarHBondContact SG-NE2 2.63Å; C601-H617 VanDerWaalsContact SG-NE2 3.37Å; C604-H617 PolarHBondContact SG-NE2 3.11Å; F608-H617 HydrophobicContact CE1-CB 4.07Å; F608-H617 HydrophobicContact CE2-CB 3.7Å; F608-H617 AromaticContact CE2-CD2 3.47Å; F608-H617 VanDerWaalsContact CE2-CD2 3.47Å; F608-H617 WeakPolarHBondContact CE2-CD2 3.48Å; F608-H617 AromaticContact CE2-CG 3.51Å; F608-H617 HydrophobicContact CZ-CB 3.45Å; F608-H617 VanDerWaalsContact CZ-CB 3.45Å; F608-H617 AromaticContact CZ-CD2 3.69Å; F608-H617 AromaticContact CZ-CG 3.26Å; F608-H617 AromaticContact CZ-ND1 3.71Å; E613-H617 VanDerWaalsContact O-CB 3.24Å; E613-H617 WeakPolarHBondContact O-CB 3.15Å; E613-H617 PolarHBondContact O-N 2.87Å; L614-H617 CarbonylContact O-C 3.6Å; L614-H617 WeakPolarHBondContact O-CA 3.34Å; L614-H617 WeakPolarHBondContact O-CB 3.4Å; L614-H617 PolarHBondContact O-N 2.93Å; L614-H617 VanDerWaalsContact O-N 3.08Å; I615-H617 PolarHBondContact O-N 3.48Å; H617-R619 PolarHBondContact O-N 3.27Å; H617-T620 PolarHBondContact ND1-OG1 3.05Å; H617-T620 WeakPolarHBondContact O-CB 3.33Å; H617-T620 PolarHBondContact O-N 3.46Å; H617-T620 PolarHBondContact O-OG1 3.13Å; H617-H621 AromaticContact CD2-NE2 3.95Å; H617-H621 AromaticContact CE1-NE2 3.55Å; H617-H621 AromaticContact NE2-CD2 3.93Å; H617-H621 AromaticContact NE2-CE1 3.92Å; H617-H621 AromaticContact NE2-NE2 3.04Å; H617-H621 PolarHBondContact NE2-NE2 3.42Å; H617-R637 PolarHBondContact O-NH2 3.38Å
618L86.8Confident87Confident54 Ų5471 Ų7128%0.28336%0.356SS..Hα-helixtrans-58.2-33.2179-74.9167000112L614 I615 T620 H621 T622L614-L618 HydrophobicContact CD1-CD1 4.35Å; L614-L618 HydrophobicContact CD1-CG 4.12Å; L614-L618 HydrophobicContact CG-CD1 4.22Å; L614-L618 HydrophobicContact CG-CG 4.46Å; L614-L618 WeakPolarHBondContact O-CG 3.35Å; L614-L618 PolarHBondContact O-N 3.32Å; I615-L618 PolarHBondContact O-N 3.33Å; L618-T620 PolarHBondContact O-N 2.81Å; L618-H621 PolarHBondContact O-N 3.09Å; L618-T622 PolarHBondContact O-N 3.01Å
619R89.3Confident87.2Confident48 Ų4869.1 Ų69.118%0.18135%0.348CS..THydrogen-bonded Turntrans-60.6-4.3169.7-56.2-177.1-174.5156.23.8115.4H617 E624 R637H617-R619 PolarHBondContact O-N 3.27Å; R619-E624 HydrophobicContact CB-CB 4.13Å; R619-E624 HydrophobicContact CG-CB 3.9Å; R619-E624 IonicContact NE-OE2 3.88Å; R619-R637 HydrophobicContact CB-CG 3.71Å; R619-R637 PolarHBondContact NH1-O 3.45Å; R619-R637 VanDerWaalsContact NH1-O 3.1Å; R619-R637 WeakPolarHBondContact O-CD 3.5Å
620T87.9Confident87.5Confident70 Ų7073.5 Ų73.543%0.42937%0.374SS..THydrogen-bonded Turntrans-71.4-38.3166.3-32.70000110.5H617 L618 R637H617-T620 PolarHBondContact ND1-OG1 3.05Å; H617-T620 WeakPolarHBondContact O-CB 3.33Å; H617-T620 PolarHBondContact O-N 3.46Å; H617-T620 PolarHBondContact O-OG1 3.13Å; L618-T620 PolarHBondContact O-N 2.81Å; T620-R637 VanDerWaalsContact N-CZ 3.26Å; T620-R637 PolarHBondContact OG1-NH1 3.45Å; T620-R637 PolarHBondContact OG1-NH2 3.16Å
621H86.1Confident87.6Confident80 Ų8075.1 Ų75.137%0.3738%0.381SS..THydrogen-bonded Turntrans-92.8-39.5-169.3-51.3-57000111.1L603 C604 H617 L618 G623L603-H621 HydrophobicContact CD1-CB 3.52Å; C604-H621 PolarHBondContact SG-NE2 3.04Å; H617-H621 AromaticContact CD2-NE2 3.95Å; H617-H621 AromaticContact CE1-NE2 3.55Å; H617-H621 AromaticContact NE2-CD2 3.93Å; H617-H621 AromaticContact NE2-CE1 3.92Å; H617-H621 AromaticContact NE2-NE2 3.04Å; H617-H621 PolarHBondContact NE2-NE2 3.42Å; L618-H621 PolarHBondContact O-N 3.09Å; H621-G623 VanDerWaalsContact C-N 3.27Å; H621-G623 PolarHBondContact O-N 2.88Å
622T84.9Confident87.7Confident80 Ų8071 Ų7149%0.49137%0.368SS..SBendtrans-77.5-10.3174.5640000113.6L618 E624L618-T622 PolarHBondContact O-N 3.01Å; T622-E624 WeakPolarHBondContact CB-OE1 3.11Å; T622-E624 PolarHBondContact O-N 2.85Å; T622-E624 VanDerWaalsContact O-N 3.09Å; T622-E624 VanDerWaalsContact OG1-CD 3.26Å; T622-E624 WeakPolarHBondContact OG1-CG 3.22Å; T622-E624 PolarHBondContact OG1-OE1 3.01Å
623G83.7Confident87.9Confident44 Ų4477.6 Ų77.645%0.45438%0.384SS..  trans68.8-0.3-177.300000115.5H621 K625H621-G623 VanDerWaalsContact C-N 3.27Å; H621-G623 PolarHBondContact O-N 2.88Å; G623-K625 PolarHBondContact O-N 3.17Å
624E86.3Confident87.9Confident92 Ų9280.9 Ų80.943%0.4340%0.397SS..  trans-50.4131-176.3-84166.4-117.800113.9R619 T622 P626R619-E624 HydrophobicContact CB-CB 4.13Å; R619-E624 HydrophobicContact CG-CB 3.9Å; R619-E624 IonicContact NE-OE2 3.88Å; T622-E624 WeakPolarHBondContact CB-OE1 3.11Å; T622-E624 PolarHBondContact O-N 2.85Å; T622-E624 VanDerWaalsContact O-N 3.09Å; T622-E624 VanDerWaalsContact OG1-CD 3.26Å; T622-E624 WeakPolarHBondContact OG1-CG 3.22Å; T622-E624 PolarHBondContact OG1-OE1 3.01Å; E624-P626 HydrophobicContact CB-CG 4.47Å
625K88.2Confident87.9Confident131 Ų13181.6 Ų81.657%0.5741%0.406SS*.  trans-128.873.4177.6-70.8156.2179.21750111.3G623 Y627 A635 F636 R637G623-K625 PolarHBondContact O-N 3.17Å; K625-Y627 PolarHBondContact O-N 3.26Å; K625-A635 HydrophobicContact CB-CB 3.57Å; K625-A635 HydrophobicContact CD-CB 4.19Å; K625-A635 WeakPolarHBondContact CD-O 3.49Å; K625-A635 HydrophobicContact CG-CB 4.44Å; K625-F636 CarbonylContact C-O 3.53Å; K625-F636 VanDerWaalsContact CA-O 3.25Å; K625-F636 WeakPolarHBondContact CA-O 3.46Å; K625-R637 HydrophobicContact CG-CB 4.5Å
626P88.1Confident88Confident68 Ų6879.9 Ų79.944%0.44240%0.396SS..  trans-73.25.8-170-18.634.5000116.1E624E624-P626 HydrophobicContact CB-CG 4.47Å
627Y90.2Very high88Confident76 Ų7678.5 Ų78.530%0.29839%0.39SS..EExtended strand (participates in β ladder)trans-125.489.7-175.6-51.7-72.6000110K625 F636 R637 K639K625-Y627 PolarHBondContact O-N 3.26Å; Y627-F636 WeakPolarHBondContact CB-O 3.39Å; Y627-F636 WeakPolarHBondContact CD2-O 3.4Å; Y627-F636 PolarHBondContact N-O 3.16Å; Y627-F636 PolarHBondContact O-N 3.03Å; Y627-R637 WeakPolarHBondContact CE2-O 3.42Å; Y627-K639 HydrophobicContact CD1-CB 4.02Å; Y627-K639 HydrophobicContact CD2-CB 4.48Å; Y627-K639 VanDerWaalsContact CD2-N 3.28Å; Y627-K639 HydrophobicContact CE1-CB 4Å; Y627-K639 HydrophobicContact CE2-CB 4.44Å; Y627-K639 HydrophobicContact CG-CB 4.27Å
628E89.4Confident87.9Confident98 Ų9880 Ų8046%0.45840%0.397SS..EExtended strand (participates in β ladder)trans-79.8147.3177-163.3173.1150.100112.2R633 L642E628-R633 WeakPolarHBondContact OE1-CA 3.47Å; E628-R633 VanDerWaalsContact OE1-CB 3.23Å; E628-R633 WeakPolarHBondContact OE1-CB 3.5Å; E628-R633 VanDerWaalsContact OE1-CG 3.3Å; E628-R633 WeakPolarHBondContact OE1-CG 3.47Å; E628-L642 WeakPolarHBondContact O-CD2 3.15Å
629C91.3Very high88Confident0 Ų083.7 Ų83.70%041%0.411CS..  trans-92110.8168.9179.70000110E631 C632 R633 K634 F636 L642C629-E631 PolarHBondContact O-N 2.89Å; C629-C632 PolarHBondContact O-N 2.88Å; C629-R633 VanDerWaalsContact O-CA 3.24Å; C629-R633 WeakPolarHBondContact O-CA 3.35Å; C629-R633 PolarHBondContact O-N 3.2Å; C629-K634 WeakPolarHBondContact CB-O 3.47Å; C629-K634 PolarHBondContact N-O 2.85Å; C629-F636 HydrophobicContact CB-CE2 4.42Å; C629-L642 HydrophobicContact CB-CD1 3.53Å
630N87.9Confident87.9Confident147 Ų14783.8 Ų83.879%0.78642%0.419SS*.THydrogen-bonded Turntrans-53.7-30.6-177.1-61.47.8000113.8
631E87.9Confident87.9Confident111 Ų11182.8 Ų82.852%0.51942%0.415SS..THydrogen-bonded Turntrans-79.4-33.7-173.9-63.3158.3-107.200113.5C629 H649C629-E631 PolarHBondContact O-N 2.89Å; E631-H649 IonicContact OE1-CD2 3.84Å; E631-H649 WeakPolarHBondContact OE2-CB 3.39Å; E631-H649 IonicContact OE2-CD2 3.92Å; E631-H649 PolarHBondContact OE2-CD2 3.26Å; E631-H649 IonicContact OE2-CG 2.89Å; E631-H649 VanDerWaalsContact OE2-CG 3.3Å
632C89.2Confident88.2Confident43 Ų4379.9 Ų79.929%0.29140%0.402SS..THydrogen-bonded Turntrans-134.79.2-175.473.70000114.8C629 K634 H645 H649C629-C632 PolarHBondContact O-N 2.88Å; C632-K634 PolarHBondContact O-N 3.4Å; C632-H645 PolarHBondContact SG-NE2 2.99Å; C632-H649 PolarHBondContact SG-NE2 3.06Å; C632-H649 VanDerWaalsContact SG-NE2 3.37Å
633R87.9Confident88.3Confident202 Ų20279.4 Ų79.476%0.76240%0.396SS*.  trans53.817.1179.9-56.9-168.3-175162.31.7115.7E628 C629 A635E628-R633 WeakPolarHBondContact OE1-CA 3.47Å; E628-R633 VanDerWaalsContact OE1-CB 3.23Å; E628-R633 WeakPolarHBondContact OE1-CB 3.5Å; E628-R633 VanDerWaalsContact OE1-CG 3.3Å; E628-R633 WeakPolarHBondContact OE1-CG 3.47Å; C629-R633 VanDerWaalsContact O-CA 3.24Å; C629-R633 WeakPolarHBondContact O-CA 3.35Å; C629-R633 PolarHBondContact O-N 3.2Å; R633-A635 PolarHBondContact O-N 2.83Å
634K88.1Confident88.4Confident125 Ų12579.7 Ų79.754%0.54339%0.387SS..  trans-73.7117.2174.4-72.9177-177168.70109.4C629 C632 F636C629-K634 WeakPolarHBondContact CB-O 3.47Å; C629-K634 PolarHBondContact N-O 2.85Å; C632-K634 PolarHBondContact O-N 3.4Å; K634-F636 HydrophobicContact CB-CE2 3.77Å; K634-F636 HydrophobicContact CB-CZ 4.04Å; K634-F636 WeakPolarHBondContact O-CD2 3.47Å; K634-F636 WeakPolarHBondContact O-CE2 3.49Å
635A90.2Very high88.5Confident37 Ų3776.3 Ų76.331%0.30637%0.371SS..EExtended strand (participates in β ladder)trans-89.4134.3-179.900000112.2K625 R633K625-A635 HydrophobicContact CB-CB 3.57Å; K625-A635 HydrophobicContact CD-CB 4.19Å; K625-A635 WeakPolarHBondContact CD-O 3.49Å; K625-A635 HydrophobicContact CG-CB 4.44Å; R633-A635 PolarHBondContact O-N 2.83Å
636F89Confident88.5Confident46 Ų4673.2 Ų73.220%0.20236%0.359CS..EExtended strand (participates in β ladder)trans-120150.1-179.2-62.5-89.7000111.9K625 Y627 C629 K634 L642 H645K625-F636 CarbonylContact C-O 3.53Å; K625-F636 VanDerWaalsContact CA-O 3.25Å; K625-F636 WeakPolarHBondContact CA-O 3.46Å; Y627-F636 WeakPolarHBondContact CB-O 3.39Å; Y627-F636 WeakPolarHBondContact CD2-O 3.4Å; Y627-F636 PolarHBondContact N-O 3.16Å; Y627-F636 PolarHBondContact O-N 3.03Å; C629-F636 HydrophobicContact CB-CE2 4.42Å; K634-F636 HydrophobicContact CB-CE2 3.77Å; K634-F636 HydrophobicContact CB-CZ 4.04Å; K634-F636 WeakPolarHBondContact O-CD2 3.47Å; K634-F636 WeakPolarHBondContact O-CE2 3.49Å; F636-L642 HydrophobicContact CB-CB 4.27Å; F636-L642 HydrophobicContact CD2-CB 4.13Å; F636-L642 HydrophobicContact CD2-CD1 3.97Å; F636-L642 HydrophobicContact CE2-CD1 4.31Å; F636-L642 HydrophobicContact CG-CB 4.36Å; F636-H645 HydrophobicContact CE1-CB 4.11Å; F636-H645 HydrophobicContact CE2-CB 4Å; F636-H645 AromaticContact CE2-CD2 3.21Å; F636-H645 WeakPolarHBondContact CE2-CD2 3.29Å; F636-H645 AromaticContact CE2-CG 3.74Å; F636-H645 AromaticContact CE2-NE2 3.98Å; F636-H645 HydrophobicContact CZ-CB 3.6Å; F636-H645 AromaticContact CZ-CD2 3.27Å; F636-H645 WeakPolarHBondContact CZ-CD2 3.49Å; F636-H645 AromaticContact CZ-CG 3.35Å; F636-H645 AromaticContact CZ-NE2 3.91Å
637R86.9Confident88.5Confident72 Ų7272 Ų7227%0.27235%0.345SS..SBendtrans-84-21.2-179173.9174156.3-163.20.1114.4R616 H617 R619 T620 K625 Y627R616-R637 PolarHBondContact O-NE 3.19Å; R616-R637 VanDerWaalsContact O-NE 3.08Å; R616-R637 PolarHBondContact O-NH2 2.88Å; H617-R637 PolarHBondContact O-NH2 3.38Å; R619-R637 HydrophobicContact CB-CG 3.71Å; R619-R637 PolarHBondContact NH1-O 3.45Å; R619-R637 VanDerWaalsContact NH1-O 3.1Å; R619-R637 WeakPolarHBondContact O-CD 3.5Å; T620-R637 VanDerWaalsContact N-CZ 3.26Å; T620-R637 PolarHBondContact OG1-NH1 3.45Å; T620-R637 PolarHBondContact OG1-NH2 3.16Å; K625-R637 HydrophobicContact CG-CB 4.5Å; Y627-R637 WeakPolarHBondContact CE2-O 3.42Å
638E87.8Confident88.3Confident56 Ų5673.9 Ų73.926%0.26236%0.359SS..SBendtrans-130138.5175.7-59.5-168.7-17600111.1R616 S640 S641 L642R616-E638 VanDerWaalsContact CD-OE1 3.26Å; R616-E638 WeakPolarHBondContact CD-OE1 3.33Å; R616-E638 HydrophobicContact CG-CG 4.36Å; R616-E638 IonicContact CZ-OE1 3.96Å; R616-E638 IonicContact NE-OE1 3.38Å; R616-E638 IonicContact NH1-OE1 3.68Å; R616-E638 PolarHBondContact NH1-OE1 3.37Å; R616-E638 IonicContact NH1-OE2 3.88Å; E638-S640 WeakPolarHBondContact CB-OG 3.42Å; E638-S640 PolarHBondContact O-N 2.92Å; E638-S640 PolarHBondContact OE2-OG 3.47Å; E638-S641 WeakPolarHBondContact O-CB 3.24Å; E638-S641 PolarHBondContact O-N 2.89Å; E638-L642 PolarHBondContact O-N 3.44Å
639K87.8Confident88.2Confident131 Ų13172.9 Ų72.957%0.5736%0.355SS*.Hα-helixtrans-58.9-31.2174.3-172.8175-179.1176.10112.4Y627 S641 L642 I643Y627-K639 HydrophobicContact CD1-CB 4.02Å; Y627-K639 HydrophobicContact CD2-CB 4.48Å; Y627-K639 VanDerWaalsContact CD2-N 3.28Å; Y627-K639 HydrophobicContact CE1-CB 4Å; Y627-K639 HydrophobicContact CE2-CB 4.44Å; Y627-K639 HydrophobicContact CG-CB 4.27Å; K639-S641 VanDerWaalsContact C-N 3.26Å; K639-S641 PolarHBondContact O-N 3.37Å; K639-L642 PolarHBondContact O-N 3.27Å; K639-I643 HydrophobicContact CG-CD1 4Å; K639-I643 HydrophobicContact CG-CG1 4.44Å; K639-I643 WeakPolarHBondContact O-CG1 3.48Å; K639-I643 PolarHBondContact O-N 2.87Å
640S87.4Confident87.9Confident50 Ų5076.5 Ų76.535%0.3538%0.377SS..Hα-helixtrans-56-39.1171.160.20000112.3E638 N644E638-S640 WeakPolarHBondContact CB-OG 3.42Å; E638-S640 PolarHBondContact O-N 2.92Å; E638-S640 PolarHBondContact OE2-OG 3.47Å; S640-N644 WeakPolarHBondContact O-CB 3.3Å; S640-N644 PolarHBondContact O-N 2.83Å; S640-N644 VanDerWaalsContact O-N 3.15Å; S640-N644 PolarHBondContact O-ND2 2.7Å
641S88.7Confident87.7Confident50 Ų5071.6 Ų71.635%0.3536%0.361SS..Hα-helixtrans-78.1-38.2-178.5-61.30000111.3E638 K639 N644 H645E638-S641 WeakPolarHBondContact O-CB 3.24Å; E638-S641 PolarHBondContact O-N 2.89Å; K639-S641 VanDerWaalsContact C-N 3.26Å; K639-S641 PolarHBondContact O-N 3.37Å; S641-N644 CarbonylContact O-C 3.55Å; S641-N644 PolarHBondContact O-N 3.44Å; S641-H645 WeakPolarHBondContact O-CB 3.4Å; S641-H645 PolarHBondContact O-N 3.01Å
642L90.6Very high87.6Confident19 Ų1971 Ų7110%0.09936%0.358CS..Hα-helixtrans-60.5-51.3172.1174.259.4000111.4E628 C629 F636 E638 K639 N644 H645 Q646E628-L642 WeakPolarHBondContact O-CD2 3.15Å; C629-L642 HydrophobicContact CB-CD1 3.53Å; F636-L642 HydrophobicContact CB-CB 4.27Å; F636-L642 HydrophobicContact CD2-CB 4.13Å; F636-L642 HydrophobicContact CD2-CD1 3.97Å; F636-L642 HydrophobicContact CE2-CD1 4.31Å; F636-L642 HydrophobicContact CG-CB 4.36Å; E638-L642 PolarHBondContact O-N 3.44Å; K639-L642 PolarHBondContact O-N 3.27Å; L642-N644 VanDerWaalsContact C-N 3.33Å; L642-N644 PolarHBondContact O-N 2.58Å; L642-H645 CarbonylContact O-C 3.57Å; L642-H645 WeakPolarHBondContact O-CA 3.41Å; L642-H645 WeakPolarHBondContact O-CB 3.38Å; L642-H645 PolarHBondContact O-N 3.35Å; L642-Q646 HydrophobicContact CD1-CG 3.99Å; L642-Q646 HydrophobicContact CG-CG 4.4Å; L642-Q646 WeakPolarHBondContact O-CG 3.36Å; L642-Q646 PolarHBondContact O-N 2.82Å
643I87.6Confident87.6Confident70 Ų7075.1 Ų75.136%0.35937%0.371SS..Hα-helixtrans-60.1-44178.5-66.3165.2000110.9K639 H645 Q646 R647K639-I643 HydrophobicContact CG-CD1 4Å; K639-I643 HydrophobicContact CG-CG1 4.44Å; K639-I643 WeakPolarHBondContact O-CG1 3.48Å; K639-I643 PolarHBondContact O-N 2.87Å; I643-H645 PolarHBondContact O-N 2.91Å; I643-H645 VanDerWaalsContact O-N 3.15Å; I643-Q646 PolarHBondContact O-N 3.35Å; I643-R647 PolarHBondContact O-N 3.25Å
644N86.9Confident87.6Confident50 Ų5069 Ų6927%0.26736%0.358SS..Hα-helixtrans-71.8-0.2175.6-74.4-51.5000114.2S640 S641 L642 R647 R666S640-N644 WeakPolarHBondContact O-CB 3.3Å; S640-N644 PolarHBondContact O-N 2.83Å; S640-N644 VanDerWaalsContact O-N 3.15Å; S640-N644 PolarHBondContact O-ND2 2.7Å; S641-N644 CarbonylContact O-C 3.55Å; S641-N644 PolarHBondContact O-N 3.44Å; L642-N644 VanDerWaalsContact C-N 3.33Å; L642-N644 PolarHBondContact O-N 2.58Å; N644-R647 PolarHBondContact OD1-NH1 2.89Å; N644-R666 PolarHBondContact O-NH2 2.91Å
645H88.6Confident87.7Confident20 Ų2066 Ų669%0.09335%0.345CS..Hα-helixtrans-104.9-39.7170.8172.652.4000111.9C632 F636 S641 L642 I643 R647 I648 H649C632-H645 PolarHBondContact SG-NE2 2.99Å; F636-H645 HydrophobicContact CE1-CB 4.11Å; F636-H645 HydrophobicContact CE2-CB 4Å; F636-H645 AromaticContact CE2-CD2 3.21Å; F636-H645 WeakPolarHBondContact CE2-CD2 3.29Å; F636-H645 AromaticContact CE2-CG 3.74Å; F636-H645 AromaticContact CE2-NE2 3.98Å; F636-H645 HydrophobicContact CZ-CB 3.6Å; F636-H645 AromaticContact CZ-CD2 3.27Å; F636-H645 WeakPolarHBondContact CZ-CD2 3.49Å; F636-H645 AromaticContact CZ-CG 3.35Å; F636-H645 AromaticContact CZ-NE2 3.91Å; S641-H645 WeakPolarHBondContact O-CB 3.4Å; S641-H645 PolarHBondContact O-N 3.01Å; L642-H645 CarbonylContact O-C 3.57Å; L642-H645 WeakPolarHBondContact O-CA 3.41Å; L642-H645 WeakPolarHBondContact O-CB 3.38Å; L642-H645 PolarHBondContact O-N 3.35Å; I643-H645 PolarHBondContact O-N 2.91Å; I643-H645 VanDerWaalsContact O-N 3.15Å; H645-R647 PolarHBondContact O-N 2.73Å; H645-I648 WeakPolarHBondContact O-CB 3.44Å; H645-I648 WeakPolarHBondContact O-CG1 3.46Å; H645-I648 PolarHBondContact O-N 2.97Å; H645-H649 AromaticContact CE1-NE2 3.8Å; H645-H649 AromaticContact NE2-NE2 3.56Å
646Q87.2Confident87.6Confident66 Ų6670.4 Ų70.431%0.30836%0.359SS..Hα-helixtrans-56.7-34.1175.6-70.2176.4-78.100112.2L642 I643 I648 H649 T650L642-Q646 HydrophobicContact CD1-CG 3.99Å; L642-Q646 HydrophobicContact CG-CG 4.4Å; L642-Q646 WeakPolarHBondContact O-CG 3.36Å; L642-Q646 PolarHBondContact O-N 2.82Å; I643-Q646 PolarHBondContact O-N 3.35Å; Q646-I648 PolarHBondContact O-N 3.21Å; Q646-H649 PolarHBondContact O-N 3.49Å; Q646-T650 PolarHBondContact O-N 3.12Å
647R88.9Confident87.8Confident42 Ų4268.2 Ų68.216%0.15835%0.349CS..Hα-helixtrans-59.5-11.9170.6-63.1-161.1-172.3113.213.6115.8I643 N644 H645 G651 E652 S665I643-R647 PolarHBondContact O-N 3.25Å; N644-R647 PolarHBondContact OD1-NH1 2.89Å; H645-R647 PolarHBondContact O-N 2.73Å; R647-G651 CarbonylContact O-C 3.24Å; R647-G651 PolarHBondContact O-N 3.38Å; R647-E652 HydrophobicContact CB-CB 4.09Å; R647-E652 HydrophobicContact CG-CB 3.78Å; R647-E652 IonicContact NE-OE2 3.02Å; R647-E652 PolarHBondContact NE-OE2 3.23Å; R647-S665 PolarHBondContact NH1-O 3.49Å
648I86.1Confident87.8Confident116 Ų11670 Ų7060%0.59537%0.373SS*.Hα-helixtrans-79.5-32.8172.1-56.6-179.8000110.1H645 Q646H645-I648 WeakPolarHBondContact O-CB 3.44Å; H645-I648 WeakPolarHBondContact O-CG1 3.46Å; H645-I648 PolarHBondContact O-N 2.97Å; Q646-I648 PolarHBondContact O-N 3.21Å
649H85.9Confident87.8Confident77 Ų7772.2 Ų72.236%0.35638%0.384SS..Hα-helixtrans-82.9-47.9175.6-54.7-56.5000111.7E631 C632 H645 Q646 G651E631-H649 IonicContact OE1-CD2 3.84Å; E631-H649 WeakPolarHBondContact OE2-CB 3.39Å; E631-H649 IonicContact OE2-CD2 3.92Å; E631-H649 PolarHBondContact OE2-CD2 3.26Å; E631-H649 IonicContact OE2-CG 2.89Å; E631-H649 VanDerWaalsContact OE2-CG 3.3Å; C632-H649 PolarHBondContact SG-NE2 3.06Å; C632-H649 VanDerWaalsContact SG-NE2 3.37Å; H645-H649 AromaticContact CE1-NE2 3.8Å; H645-H649 AromaticContact NE2-NE2 3.56Å; Q646-H649 PolarHBondContact O-N 3.49Å; H649-G651 PolarHBondContact O-N 3.1Å
650T85.2Confident87.8Confident77 Ų7768.4 Ų68.447%0.47237%0.372SS..SBendtrans-74.4-8.2179.567.20000113.9Q646 E652Q646-T650 PolarHBondContact O-N 3.12Å; T650-E652 PolarHBondContact O-N 3.12Å; T650-E652 VanDerWaalsContact O-N 3.08Å; T650-E652 WeakPolarHBondContact OG1-CG 3.48Å; T650-E652 PolarHBondContact OG1-OE1 3.34Å; T650-E652 VanDerWaalsContact OG1-OE1 3.12Å
651G83.9Confident87.8Confident44 Ų4468.1 Ų68.145%0.45438%0.377SS..  trans68.9-1.5-177.100000115.3R647 H649 K653R647-G651 CarbonylContact O-C 3.24Å; R647-G651 PolarHBondContact O-N 3.38Å; H649-G651 PolarHBondContact O-N 3.1Å; G651-K653 PolarHBondContact O-N 2.99Å
652E86.2Confident87.8Confident97 Ų9771.6 Ų71.645%0.45339%0.386SS..  trans-51.4127.9-175.4-88.4173.7-129.400113.8R647 T650 P654 S665R647-E652 HydrophobicContact CB-CB 4.09Å; R647-E652 HydrophobicContact CG-CB 3.78Å; R647-E652 IonicContact NE-OE2 3.02Å; R647-E652 PolarHBondContact NE-OE2 3.23Å; T650-E652 PolarHBondContact O-N 3.12Å; T650-E652 VanDerWaalsContact O-N 3.08Å; T650-E652 WeakPolarHBondContact OG1-CG 3.48Å; T650-E652 PolarHBondContact OG1-OE1 3.34Å; T650-E652 VanDerWaalsContact OG1-OE1 3.12Å; E652-P654 HydrophobicContact CB-CG 4.38Å; E652-S665 WeakPolarHBondContact O-CB 3.27Å
653K88.4Confident87.7Confident130 Ų13072.6 Ų72.657%0.56540%0.397SS*.  trans-127.169.1175.7-69160.3-174.9174.10111.8G651 F655 A663 F664G651-K653 PolarHBondContact O-N 2.99Å; K653-F655 PolarHBondContact O-N 3.02Å; K653-A663 HydrophobicContact CB-CB 3.61Å; K653-A663 HydrophobicContact CD-CB 4.26Å; K653-F664 CarbonylContact C-O 3.5Å; K653-F664 VanDerWaalsContact CA-O 3.31Å; K653-F664 WeakPolarHBondContact CA-O 3.34Å
654P87.9Confident87.8Confident74 Ų7471.5 Ų71.548%0.48139%0.39SS..  trans-738.6-170.2-1733.4000115.7E652E652-P654 HydrophobicContact CB-CG 4.38Å
655F89.9Confident87.8Confident62 Ų6270.7 Ų70.727%0.27239%0.388SS..EExtended strand (participates in β ladder)trans-124.386.2-176.5-56.5-74.8000109.5K653 F664 K667 L670K653-F655 PolarHBondContact O-N 3.02Å; F655-F664 HydrophobicContact CB-CB 4.43Å; F655-F664 WeakPolarHBondContact CB-O 3.22Å; F655-F664 WeakPolarHBondContact CD2-O 3.49Å; F655-F664 PolarHBondContact N-O 3.1Å; F655-F664 VanDerWaalsContact N-O 3.15Å; F655-F664 PolarHBondContact O-N 3.08Å; F655-K667 HydrophobicContact CD1-CB 3.8Å; F655-K667 HydrophobicContact CD1-CG 4.29Å; F655-K667 VanDerWaalsContact CD2-N 3.33Å; F655-K667 HydrophobicContact CE1-CB 3.81Å; F655-K667 HydrophobicContact CE1-CD 4.5Å; F655-K667 HydrophobicContact CE1-CG 4.49Å; F655-K667 HydrophobicContact CG-CB 4.17Å; F655-K667 HydrophobicContact CZ-CB 4.18Å; F655-L670 HydrophobicContact CB-CB 4.29Å; F655-L670 HydrophobicContact CB-CD2 3.91Å
656E89.4Confident87.7Confident129 Ų12974 Ų7460%0.60340%0.4SS*.EExtended strand (participates in β ladder)trans-85.4147.9179.6-164.6172.2164.800112.8G661 A663 L670E656-G661 WeakPolarHBondContact OE1-CA 3.39Å; E656-A663 HydrophobicContact CB-CB 4.48Å; E656-A663 HydrophobicContact CG-CB 4.41Å; E656-L670 WeakPolarHBondContact O-CD2 3.32Å
657C91.8Very high87.7Confident0 Ų076.8 Ų76.80%041%0.411CS..  trans-93.6107172.5-172.70000110.3E659 C660 G661 K662 L670 H677C657-E659 PolarHBondContact O-N 3.49Å; C657-C660 PolarHBondContact O-N 3.11Å; C657-G661 PolarHBondContact O-N 2.78Å; C657-K662 HydrophobicContact CB-CB 4.46Å; C657-K662 WeakPolarHBondContact CB-O 3.26Å; C657-K662 PolarHBondContact N-O 2.77Å; C657-L670 HydrophobicContact CB-CD1 3.66Å; C657-H677 PolarHBondContact SG-NE2 2.88Å; C657-H677 VanDerWaalsContact SG-NE2 3.44Å
658S88.4Confident87.6Confident109 Ų10978.3 Ų78.376%0.76243%0.428SS*.THydrogen-bonded Turntrans-53.8-26.618049.80000114.7
659E86.8Confident87.7Confident104 Ų10477.1 Ų77.149%0.48642%0.42SS..THydrogen-bonded Turntrans-83.7-14.5-177.7-62.8161.5126.900113.9C657 H677C657-E659 PolarHBondContact O-N 3.49Å; E659-H677 IonicContact OE2-CD2 3.25Å; E659-H677 PolarHBondContact OE2-CD2 3.42Å; E659-H677 VanDerWaalsContact OE2-CD2 3.24Å; E659-H677 IonicContact OE2-CG 3.79Å
660C88.8Confident87.8Confident50 Ų5074 Ų7434%0.33841%0.406SS..THydrogen-bonded Turntrans-157.813.9-176.7700000116.6C657 K662 H673 H677C657-C660 PolarHBondContact O-N 3.11Å; C660-K662 PolarHBondContact O-N 3.16Å; C660-H673 PolarHBondContact SG-NE2 3.49Å; C660-H677 PolarHBondContact SG-NE2 3.31Å
661G85.8Confident87.9Confident44 Ų4473.7 Ų73.745%0.45440%0.4SS..  trans66.40.7178.200000116E656 C657 A663E656-G661 WeakPolarHBondContact OE1-CA 3.39Å; C657-G661 PolarHBondContact O-N 2.78Å; G661-A663 PolarHBondContact O-N 2.77Å; G661-A663 VanDerWaalsContact O-N 3.14Å
662K88.9Confident88Confident124 Ų12472.9 Ų72.954%0.53939%0.387SS..  trans-72.1112.3-176.9-72.5177.8-177170.30110.6C657 C660 F664C657-K662 HydrophobicContact CB-CB 4.46Å; C657-K662 WeakPolarHBondContact CB-O 3.26Å; C657-K662 PolarHBondContact N-O 2.77Å; C660-K662 PolarHBondContact O-N 3.16Å; K662-F664 HydrophobicContact CB-CE2 3.92Å; K662-F664 HydrophobicContact CB-CZ 4.29Å; K662-F664 VanDerWaalsContact O-CD2 3.29Å; K662-F664 WeakPolarHBondContact O-CD2 3.21Å; K662-F664 WeakPolarHBondContact O-CE2 3.45Å
663A90.1Very high88.2Confident39 Ų3969.5 Ų69.532%0.32237%0.371SS..EExtended strand (participates in β ladder)trans-95.3137.9-178.200000113.3K653 E656 G661K653-A663 HydrophobicContact CB-CB 3.61Å; K653-A663 HydrophobicContact CD-CB 4.26Å; E656-A663 HydrophobicContact CB-CB 4.48Å; E656-A663 HydrophobicContact CG-CB 4.41Å; G661-A663 PolarHBondContact O-N 2.77Å; G661-A663 VanDerWaalsContact O-N 3.14Å
664F88.8Confident88.1Confident48 Ų4866.3 Ų66.321%0.21136%0.359CS..EExtended strand (participates in β ladder)trans-123.6146.7-177.2-60.8-96.1000111.8K653 F655 K662 R666 H669 L670 H673K653-F664 CarbonylContact C-O 3.5Å; K653-F664 VanDerWaalsContact CA-O 3.31Å; K653-F664 WeakPolarHBondContact CA-O 3.34Å; F655-F664 HydrophobicContact CB-CB 4.43Å; F655-F664 WeakPolarHBondContact CB-O 3.22Å; F655-F664 WeakPolarHBondContact CD2-O 3.49Å; F655-F664 PolarHBondContact N-O 3.1Å; F655-F664 VanDerWaalsContact N-O 3.15Å; F655-F664 PolarHBondContact O-N 3.08Å; K662-F664 HydrophobicContact CB-CE2 3.92Å; K662-F664 HydrophobicContact CB-CZ 4.29Å; K662-F664 VanDerWaalsContact O-CD2 3.29Å; K662-F664 WeakPolarHBondContact O-CD2 3.21Å; K662-F664 WeakPolarHBondContact O-CE2 3.45Å; F664-R666 VanDerWaalsContact C-N 3.27Å; F664-R666 PolarHBondContact O-N 3.33Å; F664-H669 HydrophobicContact CB-CB 4.38Å; F664-H669 HydrophobicContact CD1-CB 3.64Å; F664-H669 HydrophobicContact CE1-CB 4.33Å; F664-H669 HydrophobicContact CG-CB 4.26Å; F664-L670 HydrophobicContact CD2-CB 4.13Å; F664-L670 HydrophobicContact CD2-CD1 3.95Å; F664-L670 HydrophobicContact CE2-CD1 4.13Å; F664-L670 HydrophobicContact CG-CB 4.45Å; F664-H673 HydrophobicContact CE1-CB 4.45Å; F664-H673 HydrophobicContact CE2-CB 4.21Å; F664-H673 AromaticContact CE2-CD2 3.32Å; F664-H673 WeakPolarHBondContact CE2-CD2 3.48Å; F664-H673 AromaticContact CE2-CG 3.95Å; F664-H673 HydrophobicContact CZ-CB 3.78Å; F664-H673 AromaticContact CZ-CD2 3.41Å; F664-H673 VanDerWaalsContact CZ-CD2 3.41Å; F664-H673 WeakPolarHBondContact CZ-CD2 3.22Å; F664-H673 AromaticContact CZ-CG 3.6Å
665S86.6Confident88.2Confident33 Ų3365.2 Ų65.223%0.23135%0.345CS..SBendtrans-77.9-7.9175.958.80000114.2R647 E652R647-S665 PolarHBondContact NH1-O 3.49Å; E652-S665 WeakPolarHBondContact O-CB 3.27Å
666R86.8Confident88.1Confident89 Ų8966.5 Ų66.534%0.33636%0.358SS..SBendtrans-146.1130.8-179-57.7-177.8-176179.2-1.3111.9N644 F664 S668 H669 L670N644-R666 PolarHBondContact O-NH2 2.91Å; F664-R666 VanDerWaalsContact C-N 3.27Å; F664-R666 PolarHBondContact O-N 3.33Å; R666-S668 PolarHBondContact O-N 2.93Å; R666-S668 VanDerWaalsContact O-N 3.11Å; R666-H669 PolarHBondContact O-N 2.89Å; R666-L670 PolarHBondContact O-N 3.45Å
667K86.5Confident87.9Confident124 Ų12464 Ų6454%0.53935%0.346SS..Hα-helixtrans-56-27.8174.7-166.7171.1-175.1173.80113.6F655 H669 L670 I671F655-K667 HydrophobicContact CD1-CB 3.8Å; F655-K667 HydrophobicContact CD1-CG 4.29Å; F655-K667 VanDerWaalsContact CD2-N 3.33Å; F655-K667 HydrophobicContact CE1-CB 3.81Å; F655-K667 HydrophobicContact CE1-CD 4.5Å; F655-K667 HydrophobicContact CE1-CG 4.49Å; F655-K667 HydrophobicContact CG-CB 4.17Å; F655-K667 HydrophobicContact CZ-CB 4.18Å; K667-H669 PolarHBondContact O-N 3.02Å; K667-L670 PolarHBondContact O-N 3.48Å; K667-I671 HydrophobicContact CD-CD1 4.49Å; K667-I671 HydrophobicContact CG-CD1 4.04Å; K667-I671 HydrophobicContact CG-CG1 4.27Å; K667-I671 PolarHBondContact O-N 3.14Å; K667-I671 VanDerWaalsContact O-N 3.08Å
668S86.6Confident87.6Confident75 Ų7567.8 Ų67.852%0.52437%0.369SS..Hα-helixtrans-65.2-16174.757.80000114.6R666 P672R666-S668 PolarHBondContact O-N 2.93Å; R666-S668 VanDerWaalsContact O-N 3.11Å; S668-P672 WeakPolarHBondContact O-CD 3.46Å; S668-P672 WeakPolarHBondContact O-CG 3.45Å
669H88.4Confident87.4Confident90 Ų9064.7 Ų64.742%0.41736%0.355SS..Hα-helixtrans-99.6-31.9173.5-55.7166.2000111.5F664 R666 K667 H673F664-H669 HydrophobicContact CB-CB 4.38Å; F664-H669 HydrophobicContact CD1-CB 3.64Å; F664-H669 HydrophobicContact CE1-CB 4.33Å; F664-H669 HydrophobicContact CG-CB 4.26Å; R666-H669 PolarHBondContact O-N 2.89Å; K667-H669 PolarHBondContact O-N 3.02Å; H669-H673 WeakPolarHBondContact O-CB 3.32Å; H669-H673 PolarHBondContact O-N 2.93Å
670L89.1Confident87.5Confident13 Ų1364.2 Ų64.27%0.06835%0.353CS..Hα-helixtrans-62.7-48.6173.9177.561.7000112.1F655 E656 C657 F664 R666 K667 H673 Q674F655-L670 HydrophobicContact CB-CB 4.29Å; F655-L670 HydrophobicContact CB-CD2 3.91Å; E656-L670 WeakPolarHBondContact O-CD2 3.32Å; C657-L670 HydrophobicContact CB-CD1 3.66Å; F664-L670 HydrophobicContact CD2-CB 4.13Å; F664-L670 HydrophobicContact CD2-CD1 3.95Å; F664-L670 HydrophobicContact CE2-CD1 4.13Å; F664-L670 HydrophobicContact CG-CB 4.45Å; R666-L670 PolarHBondContact O-N 3.45Å; K667-L670 PolarHBondContact O-N 3.48Å; L670-H673 CarbonylContact O-C 3.14Å; L670-H673 WeakPolarHBondContact O-CA 3.33Å; L670-H673 WeakPolarHBondContact O-CB 3.44Å; L670-H673 PolarHBondContact O-N 2.92Å; L670-Q674 HydrophobicContact CD1-CG 3.93Å; L670-Q674 HydrophobicContact CG-CG 4.2Å; L670-Q674 PolarHBondContact O-N 3.05Å
671I87.6Confident87.4Confident69 Ų6968.3 Ų68.335%0.35437%0.365SS..Hα-helixtrans-59.4-48.2-175.9-67.5168.5000112.5K667 H673 Q674 R675K667-I671 HydrophobicContact CD-CD1 4.49Å; K667-I671 HydrophobicContact CG-CD1 4.04Å; K667-I671 HydrophobicContact CG-CG1 4.27Å; K667-I671 PolarHBondContact O-N 3.14Å; K667-I671 VanDerWaalsContact O-N 3.08Å; I671-H673 PolarHBondContact O-N 3.14Å; I671-Q674 PolarHBondContact O-N 3.37Å; I671-R675 PolarHBondContact O-N 3.15Å
672P86.3Confident87.6Confident28 Ų2869.6 Ų69.618%0.18237%0.365CS..Hα-helixtrans-64.6-19.9173.7-23.835.5000114.8S668 Q694S668-P672 WeakPolarHBondContact O-CD 3.46Å; S668-P672 WeakPolarHBondContact O-CG 3.45Å; P672-Q694 HydrophobicContact CB-CG 4.1Å
673H88.6Confident87.6Confident25 Ų2567.4 Ų67.412%0.11635%0.354CS..Hα-helixtrans-82.3-39.5174.7172.146.7000112.5C660 F664 H669 L670 I671 R675 T676 H677C660-H673 PolarHBondContact SG-NE2 3.49Å; F664-H673 HydrophobicContact CE1-CB 4.45Å; F664-H673 HydrophobicContact CE2-CB 4.21Å; F664-H673 AromaticContact CE2-CD2 3.32Å; F664-H673 WeakPolarHBondContact CE2-CD2 3.48Å; F664-H673 AromaticContact CE2-CG 3.95Å; F664-H673 HydrophobicContact CZ-CB 3.78Å; F664-H673 AromaticContact CZ-CD2 3.41Å; F664-H673 VanDerWaalsContact CZ-CD2 3.41Å; F664-H673 WeakPolarHBondContact CZ-CD2 3.22Å; F664-H673 AromaticContact CZ-CG 3.6Å; H669-H673 WeakPolarHBondContact O-CB 3.32Å; H669-H673 PolarHBondContact O-N 2.93Å; L670-H673 CarbonylContact O-C 3.14Å; L670-H673 WeakPolarHBondContact O-CA 3.33Å; L670-H673 WeakPolarHBondContact O-CB 3.44Å; L670-H673 PolarHBondContact O-N 2.92Å; I671-H673 PolarHBondContact O-N 3.14Å; H673-R675 PolarHBondContact O-N 2.87Å; H673-T676 PolarHBondContact ND1-OG1 2.98Å; H673-T676 WeakPolarHBondContact O-CB 3.25Å; H673-T676 PolarHBondContact O-N 2.92Å; H673-T676 PolarHBondContact O-OG1 3.44Å; H673-H677 AromaticContact CE1-CE1 3.42Å; H673-H677 PolarHBondContact CE1-CE1 3.07Å; H673-H677 VanDerWaalsContact CE1-CE1 3.42Å; H673-H677 AromaticContact CE1-NE2 3.16Å; H673-H677 PolarHBondContact CE1-NE2 3.42Å; H673-H677 AromaticContact ND1-NE2 3.96Å; H673-H677 AromaticContact NE2-CE1 3.86Å; H673-H677 AromaticContact NE2-NE2 3.22Å; H673-H677 PolarHBondContact NE2-NE2 2.94Å
674Q87.2Confident87.5Confident64 Ų6467.8 Ų67.830%0.29936%0.361SS..Hα-helixtrans-56.8-35.2173.6-66.9176.8-79.500111.1L670 I671 T676 H677 T678L670-Q674 HydrophobicContact CD1-CG 3.93Å; L670-Q674 HydrophobicContact CG-CG 4.2Å; L670-Q674 PolarHBondContact O-N 3.05Å; I671-Q674 PolarHBondContact O-N 3.37Å; Q674-T676 PolarHBondContact O-N 3Å; Q674-H677 PolarHBondContact O-N 3.2Å; Q674-T678 PolarHBondContact O-N 3.35Å; Q674-T678 VanDerWaalsContact O-N 3.14Å
675R89.8Confident87.5Confident50 Ų5066.2 Ų66.219%0.18936%0.356CS..Hα-helixtrans-63.5-14.4171.5-63.4-163.9175.9125.610.6116I671 H673 H677 G679 E680 S693I671-R675 PolarHBondContact O-N 3.15Å; H673-R675 PolarHBondContact O-N 2.87Å; R675-H677 VanDerWaalsContact C-N 3.31Å; R675-G679 WeakPolarHBondContact O-CA 3.35Å; R675-G679 PolarHBondContact O-N 3.23Å; R675-E680 HydrophobicContact CB-CB 4.09Å; R675-E680 HydrophobicContact CG-CB 3.76Å; R675-E680 IonicContact CZ-OE2 3.18Å; R675-E680 IonicContact NE-OE2 3.54Å; R675-E680 PolarHBondContact NE-OE2 3.32Å; R675-E680 IonicContact NH2-OE2 3.59Å; R675-S693 PolarHBondContact NH1-O 2.85Å
676T87.4Confident87.5Confident90 Ų9069.6 Ų69.655%0.55238%0.38SS*.Hα-helixtrans-78.8-19.4171.6660000112.4H673 Q674H673-T676 PolarHBondContact ND1-OG1 2.98Å; H673-T676 WeakPolarHBondContact O-CB 3.25Å; H673-T676 PolarHBondContact O-N 2.92Å; H673-T676 PolarHBondContact O-OG1 3.44Å; Q674-T676 PolarHBondContact O-N 3Å
677H86.4Confident87.4Confident77 Ų7770.5 Ų70.536%0.35639%0.388SS..Hα-helixtrans-91.4-48.3175.4-50.9-49.6000110.8C657 E659 C660 H673 Q674 R675 G679C657-H677 PolarHBondContact SG-NE2 2.88Å; C657-H677 VanDerWaalsContact SG-NE2 3.44Å; E659-H677 IonicContact OE2-CD2 3.25Å; E659-H677 PolarHBondContact OE2-CD2 3.42Å; E659-H677 VanDerWaalsContact OE2-CD2 3.24Å; E659-H677 IonicContact OE2-CG 3.79Å; C660-H677 PolarHBondContact SG-NE2 3.31Å; H673-H677 AromaticContact CE1-CE1 3.42Å; H673-H677 PolarHBondContact CE1-CE1 3.07Å; H673-H677 VanDerWaalsContact CE1-CE1 3.42Å; H673-H677 AromaticContact CE1-NE2 3.16Å; H673-H677 PolarHBondContact CE1-NE2 3.42Å; H673-H677 AromaticContact ND1-NE2 3.96Å; H673-H677 AromaticContact NE2-CE1 3.86Å; H673-H677 AromaticContact NE2-NE2 3.22Å; H673-H677 PolarHBondContact NE2-NE2 2.94Å; Q674-H677 PolarHBondContact O-N 3.2Å; R675-H677 VanDerWaalsContact C-N 3.31Å; H677-G679 PolarHBondContact O-N 3.21Å
678T85.5Confident87.4Confident78 Ų7866 Ų6648%0.47937%0.372SS..SBendtrans-75-10.2178.3650000114.3Q674 E680Q674-T678 PolarHBondContact O-N 3.35Å; Q674-T678 VanDerWaalsContact O-N 3.14Å; T678-E680 PolarHBondContact O-N 2.91Å; T678-E680 VanDerWaalsContact O-N 3.16Å; T678-E680 WeakPolarHBondContact OG1-CG 3.5Å
679G84.1Confident87.2Confident45 Ų4574.8 Ų74.846%0.46439%0.394SS..  trans70.81.1-177.500000115.3R675 H677 K681R675-G679 WeakPolarHBondContact O-CA 3.35Å; R675-G679 PolarHBondContact O-N 3.23Å; H677-G679 PolarHBondContact O-N 3.21Å; G679-K681 PolarHBondContact O-N 2.6Å
680E87.4Confident87.1Confident94 Ų9476.7 Ų76.744%0.43940%0.401SS..  trans-51.3126.3-176.7-89-174.6-157.600113.4R675 T678 S693R675-E680 HydrophobicContact CB-CB 4.09Å; R675-E680 HydrophobicContact CG-CB 3.76Å; R675-E680 IonicContact CZ-OE2 3.18Å; R675-E680 IonicContact NE-OE2 3.54Å; R675-E680 PolarHBondContact NE-OE2 3.32Å; R675-E680 IonicContact NH2-OE2 3.59Å; T678-E680 PolarHBondContact O-N 2.91Å; T678-E680 VanDerWaalsContact O-N 3.16Å; T678-E680 WeakPolarHBondContact OG1-CG 3.5Å; E680-S693 VanDerWaalsContact O-CB 3.3Å; E680-S693 WeakPolarHBondContact O-CB 3.49Å
681K87.7Confident87.1Confident135 Ų13578 Ų7859%0.58741%0.414SS*.  trans-127.172.2175.7-72.7159.1-177.8170.40111.5G679 Y683 A691 F692G679-K681 PolarHBondContact O-N 2.6Å; K681-Y683 PolarHBondContact O-N 3.38Å; K681-Y683 VanDerWaalsContact O-N 3.1Å; K681-A691 HydrophobicContact CB-CB 3.76Å; K681-A691 WeakPolarHBondContact CD-O 3.35Å; K681-F692 CarbonylContact C-O 3.18Å; K681-F692 VanDerWaalsContact C-O 3.24Å; K681-F692 VanDerWaalsContact CA-O 3.28Å; K681-F692 WeakPolarHBondContact CA-O 3.46Å
682P89.1Confident87.2Confident71 Ų7176.8 Ų76.846%0.46141%0.406SS..  trans-69.5-8.4-173-19.734.4000115
683Y88.9Confident87.2Confident79 Ų7976.5 Ų76.531%0.3140%0.404SS..EExtended strand (participates in β ladder)trans-109.181.2-175-56-74000110.3K681 A691 F692 Q694 K695K681-Y683 PolarHBondContact O-N 3.38Å; K681-Y683 VanDerWaalsContact O-N 3.1Å; Y683-A691 WeakPolarHBondContact O-CA 3.41Å; Y683-F692 WeakPolarHBondContact CB-O 3.23Å; Y683-F692 WeakPolarHBondContact CD2-O 3.4Å; Y683-F692 PolarHBondContact N-O 3.07Å; Y683-F692 VanDerWaalsContact N-O 3.1Å; Y683-F692 PolarHBondContact O-N 2.98Å; Y683-Q694 VanDerWaalsContact CD2-C 3.42Å; Y683-K695 HydrophobicContact CD1-CB 3.92Å; Y683-K695 HydrophobicContact CD1-CG 4.34Å; Y683-K695 HydrophobicContact CE1-CB 3.76Å; Y683-K695 HydrophobicContact CE1-CD 4.47Å; Y683-K695 HydrophobicContact CE1-CG 4.35Å; Y683-K695 HydrophobicContact CE2-CB 4.38Å; Y683-K695 HydrophobicContact CG-CB 4.3Å
684G88.3Confident87.2Confident46 Ų4678.7 Ų78.747%0.47442%0.415SS..EExtended strand (participates in β ladder)trans-70.4146.1170.500000112.5L698G684-L698 WeakPolarHBondContact O-CD2 3.21Å
685C90Very high87.2Confident15 Ų1582.1 Ų82.110%0.10143%0.429CS..  trans-84.1144.1164.1-172.30000109.9C688 K690 L698C685-C688 CarbonylContact C-O 3.48Å; C685-C688 WeakPolarHBondContact CB-O 3.21Å; C685-K690 WeakPolarHBondContact CB-O 3.19Å; C685-K690 PolarHBondContact N-O 3.05Å; C685-L698 HydrophobicContact CB-CD1 3.68Å
686S86.3Confident87.1Confident105 Ų10582.8 Ų82.873%0.73444%0.441SS*.SBendtrans-80.1-34175.843.90000112.5
687E84.6Confident87.1Confident107 Ų10782 Ų8250%0.543%0.431SS..SBendtrans-85.4-21.4-173.1-68.4148.5-172.300112.8H705E687-H705 WeakPolarHBondContact OE2-CB 3.21Å; E687-H705 IonicContact OE2-CD2 3.07Å; E687-H705 PolarHBondContact OE2-CD2 3.49Å; E687-H705 IonicContact OE2-CG 3.36Å
688C85.4Confident87.2Confident31 Ų3179.3 Ų79.321%0.20942%0.419CS..SBendtrans-149.2156.6167.678.70000111.6C685 K690 H701 H705C685-C688 CarbonylContact C-O 3.48Å; C685-C688 WeakPolarHBondContact CB-O 3.21Å; C688-K690 PolarHBondContact O-N 2.8Å; C688-H701 PolarHBondContact SG-NE2 3.09Å; C688-H705 WeakPolarHBondContact CB-NE2 3.18Å; C688-H705 PolarHBondContact SG-NE2 2.9Å
689R82.3Confident87.3Confident259 Ų25978.2 Ų78.298%0.97741%0.412SS*.SBendtrans-70.324.4-173.9-58.6-178.4-178.1171.90.4115.1
690K87.7Confident87.4Confident129 Ų12978.3 Ų78.356%0.56140%0.402SS*.  trans-88.1133177-68.5-179.8-179.5175.70110.4C685 C688 F692C685-K690 WeakPolarHBondContact CB-O 3.19Å; C685-K690 PolarHBondContact N-O 3.05Å; C688-K690 PolarHBondContact O-N 2.8Å; K690-F692 HydrophobicContact CB-CE2 3.97Å; K690-F692 HydrophobicContact CB-CZ 4.04Å
691A88.4Confident87.4Confident42 Ų4274.6 Ų74.635%0.34739%0.385SS..EExtended strand (participates in β ladder)trans-125.2148178.800000111.9K681 Y683K681-A691 HydrophobicContact CB-CB 3.76Å; K681-A691 WeakPolarHBondContact CD-O 3.35Å; Y683-A691 WeakPolarHBondContact O-CA 3.41Å
692F89.4Confident87.4Confident43 Ų4371 Ų7119%0.18937%0.37CS..EExtended strand (participates in β ladder)trans-128.1151.7-170.1-57.1-90.1000111.7K681 Y683 K690 Q697 L698 H701K681-F692 CarbonylContact C-O 3.18Å; K681-F692 VanDerWaalsContact C-O 3.24Å; K681-F692 VanDerWaalsContact CA-O 3.28Å; K681-F692 WeakPolarHBondContact CA-O 3.46Å; Y683-F692 WeakPolarHBondContact CB-O 3.23Å; Y683-F692 WeakPolarHBondContact CD2-O 3.4Å; Y683-F692 PolarHBondContact N-O 3.07Å; Y683-F692 VanDerWaalsContact N-O 3.1Å; Y683-F692 PolarHBondContact O-N 2.98Å; K690-F692 HydrophobicContact CB-CE2 3.97Å; K690-F692 HydrophobicContact CB-CZ 4.04Å; F692-Q697 HydrophobicContact CB-CB 3.93Å; F692-Q697 HydrophobicContact CD1-CB 3.73Å; F692-Q697 HydrophobicContact CG-CB 4.03Å; F692-L698 HydrophobicContact CD2-CB 4.04Å; F692-L698 HydrophobicContact CD2-CD1 4.09Å; F692-L698 HydrophobicContact CE2-CD1 4.25Å; F692-L698 HydrophobicContact CG-CB 4.5Å; F692-H701 HydrophobicContact CE1-CB 4.27Å; F692-H701 HydrophobicContact CE2-CB 4.01Å; F692-H701 AromaticContact CE2-CD2 3.28Å; F692-H701 WeakPolarHBondContact CE2-CD2 2.9Å; F692-H701 AromaticContact CE2-CG 3.8Å; F692-H701 HydrophobicContact CZ-CB 3.64Å; F692-H701 AromaticContact CZ-CD2 3.4Å; F692-H701 VanDerWaalsContact CZ-CD2 3.4Å; F692-H701 WeakPolarHBondContact CZ-CD2 3.45Å; F692-H701 AromaticContact CZ-CG 3.47Å; F692-H701 VanDerWaalsContact CZ-CG 3.47Å
693S86.4Confident87.3Confident21 Ų2169.3 Ų69.315%0.14735%0.354CS..SBendtrans-82.6-14.8178.661.10000113.2R675 E680R675-S693 PolarHBondContact NH1-O 2.85Å; E680-S693 VanDerWaalsContact O-CB 3.3Å; E680-S693 WeakPolarHBondContact O-CB 3.49Å
694Q88Confident87.1Confident71 Ų7171 Ų7133%0.33237%0.368SS..SBendtrans-131.5137.7178.1-52.6-175.616.200112.9P672 Y683 S696 Q697 L698P672-Q694 HydrophobicContact CB-CG 4.1Å; Y683-Q694 VanDerWaalsContact CD2-C 3.42Å; Q694-S696 WeakPolarHBondContact CB-OG 3.39Å; Q694-S696 PolarHBondContact O-N 2.83Å; Q694-S696 PolarHBondContact OE1-OG 3.4Å; Q694-Q697 HydrophobicContact CB-CG 4.12Å; Q694-Q697 WeakPolarHBondContact O-CB 3.28Å; Q694-Q697 PolarHBondContact O-N 3.34Å; Q694-L698 PolarHBondContact O-N 3.48Å
695K87.9Confident87Confident137 Ų13773.7 Ų73.760%0.59637%0.368SS*.Hα-helixtrans-59.1-32.2177.2-172.9170.7-179.4172.40113.4Y683 Q697 L698 V699Y683-K695 HydrophobicContact CD1-CB 3.92Å; Y683-K695 HydrophobicContact CD1-CG 4.34Å; Y683-K695 HydrophobicContact CE1-CB 3.76Å; Y683-K695 HydrophobicContact CE1-CD 4.47Å; Y683-K695 HydrophobicContact CE1-CG 4.35Å; Y683-K695 HydrophobicContact CE2-CB 4.38Å; Y683-K695 HydrophobicContact CG-CB 4.3Å; K695-Q697 VanDerWaalsContact C-N 3.3Å; K695-Q697 PolarHBondContact O-N 2.92Å; K695-L698 PolarHBondContact O-N 2.9Å; K695-V699 HydrophobicContact CG-CG2 4.4Å; K695-V699 WeakPolarHBondContact O-CG2 3.47Å; K695-V699 PolarHBondContact O-N 3.44Å
696S87.3Confident86.7Confident63 Ų6377 Ų7744%0.44139%0.388SS..Hα-helixtrans-61-36.517546.30000113Q694 N700Q694-S696 WeakPolarHBondContact CB-OG 3.39Å; Q694-S696 PolarHBondContact O-N 2.83Å; Q694-S696 PolarHBondContact OE1-OG 3.4Å; S696-N700 WeakPolarHBondContact O-CB 3.31Å; S696-N700 VanDerWaalsContact O-CG 3.3Å; S696-N700 PolarHBondContact O-N 3.3Å; S696-N700 VanDerWaalsContact O-N 3.09Å; S696-N700 PolarHBondContact O-ND2 2.92Å
697Q87.9Confident86.5Confident75 Ų7574.1 Ų74.135%0.3538%0.375SS..Hα-helixtrans-71.1-44.1176.8-64.1166.2-19.400110.6F692 Q694 K695 N700 H701F692-Q697 HydrophobicContact CB-CB 3.93Å; F692-Q697 HydrophobicContact CD1-CB 3.73Å; F692-Q697 HydrophobicContact CG-CB 4.03Å; Q694-Q697 HydrophobicContact CB-CG 4.12Å; Q694-Q697 WeakPolarHBondContact O-CB 3.28Å; Q694-Q697 PolarHBondContact O-N 3.34Å; K695-Q697 VanDerWaalsContact C-N 3.3Å; K695-Q697 PolarHBondContact O-N 2.92Å; Q697-N700 PolarHBondContact O-N 2.7Å; Q697-H701 WeakPolarHBondContact O-CB 3.48Å; Q697-H701 PolarHBondContact O-N 2.64Å
698L89.5Confident86.6Confident20 Ų2074 Ų7411%0.10537%0.374CS..Hα-helixtrans-58-49.7174.2174.260.7000111.5G684 C685 F692 Q694 K695 N700 H701 Q702G684-L698 WeakPolarHBondContact O-CD2 3.21Å; C685-L698 HydrophobicContact CB-CD1 3.68Å; F692-L698 HydrophobicContact CD2-CB 4.04Å; F692-L698 HydrophobicContact CD2-CD1 4.09Å; F692-L698 HydrophobicContact CE2-CD1 4.25Å; F692-L698 HydrophobicContact CG-CB 4.5Å; Q694-L698 PolarHBondContact O-N 3.48Å; K695-L698 PolarHBondContact O-N 2.9Å; L698-N700 VanDerWaalsContact C-N 3.34Å; L698-N700 PolarHBondContact O-N 3.38Å; L698-H701 CarbonylContact O-C 3.55Å; L698-H701 WeakPolarHBondContact O-CA 3.49Å; L698-H701 WeakPolarHBondContact O-CB 3.43Å; L698-H701 PolarHBondContact O-N 2.73Å; L698-Q702 HydrophobicContact CD1-CG 4.07Å; L698-Q702 HydrophobicContact CG-CG 4.46Å; L698-Q702 WeakPolarHBondContact O-CG 3.49Å; L698-Q702 PolarHBondContact O-N 3.27Å
699V86.9Confident86.7Confident55 Ų5578.8 Ų78.833%0.33339%0.391SS..Hα-helixtrans-61.6-41178.9171.20000111.7K695 H701 Q702K695-V699 HydrophobicContact CG-CG2 4.4Å; K695-V699 WeakPolarHBondContact O-CG2 3.47Å; K695-V699 PolarHBondContact O-N 3.44Å; V699-H701 VanDerWaalsContact C-N 3.26Å; V699-H701 PolarHBondContact O-N 2.96Å; V699-Q702 PolarHBondContact O-N 3Å
700N86.3Confident86.9Confident47 Ų4770 Ų7025%0.25137%0.367SS..Hα-helixtrans-68.8-23.6174.7-74.6-13.8000113.2S696 Q697 L698 R703S696-N700 WeakPolarHBondContact O-CB 3.31Å; S696-N700 VanDerWaalsContact O-CG 3.3Å; S696-N700 PolarHBondContact O-N 3.3Å; S696-N700 VanDerWaalsContact O-N 3.09Å; S696-N700 PolarHBondContact O-ND2 2.92Å; Q697-N700 PolarHBondContact O-N 2.7Å; L698-N700 VanDerWaalsContact C-N 3.34Å; L698-N700 PolarHBondContact O-N 3.38Å; N700-R703 PolarHBondContact OD1-NH1 3.46Å
701H87.8Confident86.9Confident15 Ų1567.3 Ų67.37%0.06935%0.354CS..Hα-helixtrans-80.2-38.9174.316848000112.5C688 F692 Q697 L698 V699 R703 I704C688-H701 PolarHBondContact SG-NE2 3.09Å; F692-H701 HydrophobicContact CE1-CB 4.27Å; F692-H701 HydrophobicContact CE2-CB 4.01Å; F692-H701 AromaticContact CE2-CD2 3.28Å; F692-H701 WeakPolarHBondContact CE2-CD2 2.9Å; F692-H701 AromaticContact CE2-CG 3.8Å; F692-H701 HydrophobicContact CZ-CB 3.64Å; F692-H701 AromaticContact CZ-CD2 3.4Å; F692-H701 VanDerWaalsContact CZ-CD2 3.4Å; F692-H701 WeakPolarHBondContact CZ-CD2 3.45Å; F692-H701 AromaticContact CZ-CG 3.47Å; F692-H701 VanDerWaalsContact CZ-CG 3.47Å; Q697-H701 WeakPolarHBondContact O-CB 3.48Å; Q697-H701 PolarHBondContact O-N 2.64Å; L698-H701 CarbonylContact O-C 3.55Å; L698-H701 WeakPolarHBondContact O-CA 3.49Å; L698-H701 WeakPolarHBondContact O-CB 3.43Å; L698-H701 PolarHBondContact O-N 2.73Å; V699-H701 VanDerWaalsContact C-N 3.26Å; V699-H701 PolarHBondContact O-N 2.96Å; H701-R703 PolarHBondContact O-N 3.01Å; H701-I704 WeakPolarHBondContact O-CB 3.14Å; H701-I704 WeakPolarHBondContact O-CG1 3.41Å; H701-I704 PolarHBondContact O-N 3.44Å
702Q86.5Confident86.9Confident61 Ų6171.3 Ų71.329%0.28537%0.366SS..Hα-helixtrans-60.1-27.6176.3-70.8175.1-71.600112.5L698 V699 I704 H705 T706L698-Q702 HydrophobicContact CD1-CG 4.07Å; L698-Q702 HydrophobicContact CG-CG 4.46Å; L698-Q702 WeakPolarHBondContact O-CG 3.49Å; L698-Q702 PolarHBondContact O-N 3.27Å; V699-Q702 PolarHBondContact O-N 3Å; Q702-I704 PolarHBondContact O-N 3.45Å; Q702-H705 PolarHBondContact O-N 2.96Å; Q702-H705 VanDerWaalsContact O-N 3.12Å; Q702-T706 PolarHBondContact O-N 3.46Å; Q702-T706 PolarHBondContact O-OG1 3.32Å
703R88.3Confident86.9Confident34 Ų3469.3 Ų69.313%0.12836%0.357CS..Hα-helixtrans-63.2-14.5169.7-63.9-157-167.998.717.3115.1N700 H701 T706 G707 E708 S721N700-R703 PolarHBondContact OD1-NH1 3.46Å; H701-R703 PolarHBondContact O-N 3.01Å; R703-T706 WeakPolarHBondContact CA-OG1 3.34Å; R703-G707 CarbonylContact O-C 3.44Å; R703-G707 WeakPolarHBondContact O-CA 3.36Å; R703-G707 PolarHBondContact O-N 2.8Å; R703-G707 VanDerWaalsContact O-N 3.15Å; R703-E708 HydrophobicContact CB-CB 4.19Å; R703-E708 HydrophobicContact CG-CB 3.91Å; R703-E708 IonicContact NE-OE2 3.69Å; R703-E708 PolarHBondContact O-N 3Å; R703-S721 PolarHBondContact NH1-O 3.34Å
704I84.9Confident86.8Confident116 Ų11676.2 Ų76.260%0.59539%0.391SS*.Hα-helixtrans-77.9-37.8173.5-55.3178.1000109.9H701 Q702H701-I704 WeakPolarHBondContact O-CB 3.14Å; H701-I704 WeakPolarHBondContact O-CG1 3.41Å; H701-I704 PolarHBondContact O-N 3.44Å; Q702-I704 PolarHBondContact O-N 3.45Å
705H84.7Confident86.7Confident102 Ų10278.3 Ų78.347%0.47240%0.4SS..Hα-helixtrans-77.1-44.2178.2-58.4-55.1000112.1E687 C688 Q702 G707E687-H705 WeakPolarHBondContact OE2-CB 3.21Å; E687-H705 IonicContact OE2-CD2 3.07Å; E687-H705 PolarHBondContact OE2-CD2 3.49Å; E687-H705 IonicContact OE2-CG 3.36Å; C688-H705 WeakPolarHBondContact CB-NE2 3.18Å; C688-H705 PolarHBondContact SG-NE2 2.9Å; Q702-H705 PolarHBondContact O-N 2.96Å; Q702-H705 VanDerWaalsContact O-N 3.12Å; H705-G707 VanDerWaalsContact C-N 3.31Å; H705-G707 PolarHBondContact O-N 3.07Å
706T84.3Confident86.7Confident84 Ų8474 Ų7452%0.51539%0.387SS..SBendtrans-79.4-9.917854.70000114.1Q702 R703 E708Q702-T706 PolarHBondContact O-N 3.46Å; Q702-T706 PolarHBondContact O-OG1 3.32Å; R703-T706 WeakPolarHBondContact CA-OG1 3.34Å; T706-E708 PolarHBondContact O-N 3.28Å; T706-E708 VanDerWaalsContact O-N 3.15Å
707G82.4Confident86.6Confident45 Ų4572.9 Ų72.946%0.46439%0.385SS..  trans69.11.8-176.500000115.5R703 H705 K709R703-G707 CarbonylContact O-C 3.44Å; R703-G707 WeakPolarHBondContact O-CA 3.36Å; R703-G707 PolarHBondContact O-N 2.8Å; R703-G707 VanDerWaalsContact O-N 3.15Å; H705-G707 VanDerWaalsContact C-N 3.31Å; H705-G707 PolarHBondContact O-N 3.07Å; G707-K709 PolarHBondContact O-N 3.2Å
708E86.3Confident86.6Confident104 Ų10475.2 Ų75.249%0.48640%0.395SS..  trans-55.2129.1-175.7-81-169.2172.300113.4R703 T706 P710 S721R703-E708 HydrophobicContact CB-CB 4.19Å; R703-E708 HydrophobicContact CG-CB 3.91Å; R703-E708 IonicContact NE-OE2 3.69Å; R703-E708 PolarHBondContact O-N 3Å; T706-E708 PolarHBondContact O-N 3.28Å; T706-E708 VanDerWaalsContact O-N 3.15Å; E708-P710 HydrophobicContact CB-CG 4.39Å; E708-S721 WeakPolarHBondContact O-CB 3.32Å
709K86.6Confident86.5Confident132 Ų13276.3 Ų76.357%0.57441%0.406SS*.  trans-126.771.7174.4-66.7171.9-169.5175.30111.6G707 Y711 A719 F720G707-K709 PolarHBondContact O-N 3.2Å; K709-Y711 PolarHBondContact O-N 3.1Å; K709-Y711 VanDerWaalsContact O-N 3.08Å; K709-A719 HydrophobicContact CB-CB 3.7Å; K709-A719 HydrophobicContact CD-CB 4.43Å; K709-F720 CarbonylContact C-O 3.19Å; K709-F720 VanDerWaalsContact CA-O 3.26Å; K709-F720 WeakPolarHBondContact CA-O 3.29Å
710P87.3Confident86.6Confident73 Ų7375.7 Ų75.747%0.47440%0.399SS..  trans-71.1-4.9-170.6-18.433.6000115.2E708E708-P710 HydrophobicContact CB-CG 4.39Å
711Y87.6Confident86.5Confident74 Ų7474.7 Ų74.729%0.2940%0.396SS..EExtended strand (participates in β ladder)trans-111.688.8-173.4-57.4-69.5000110.4K709 F720 Q722 K723K709-Y711 PolarHBondContact O-N 3.1Å; K709-Y711 VanDerWaalsContact O-N 3.08Å; Y711-F720 WeakPolarHBondContact CB-O 3.37Å; Y711-F720 PolarHBondContact N-O 3.17Å; Y711-F720 VanDerWaalsContact N-O 3.15Å; Y711-F720 PolarHBondContact O-N 3.12Å; Y711-Q722 VanDerWaalsContact CD2-C 3.43Å; Y711-K723 HydrophobicContact CD1-CB 3.93Å; Y711-K723 HydrophobicContact CD1-CG 4.32Å; Y711-K723 HydrophobicContact CD2-CB 4.4Å; Y711-K723 VanDerWaalsContact CD2-N 3.33Å; Y711-K723 HydrophobicContact CE1-CB 3.83Å; Y711-K723 HydrophobicContact CE1-CD 4.43Å; Y711-K723 HydrophobicContact CE1-CG 4.39Å; Y711-K723 HydrophobicContact CE2-CB 4.29Å; Y711-K723 HydrophobicContact CG-CB 4.22Å
712Q88.4Confident86.4Confident126 Ų12676.9 Ų76.959%0.58941%0.406SS*.EExtended strand (participates in β ladder)trans-86.1138.8177.9-159.5174.516.300112.1G717 A719Q712-G717 VanDerWaalsContact CG-O 3.25Å; Q712-G717 WeakPolarHBondContact CG-O 3.4Å; Q712-G717 PolarHBondContact NE2-O 2.78Å; Q712-A719 HydrophobicContact CG-CB 4.49Å
713C90.1Very high86.4Confident1 Ų180 Ų801%0.00742%0.418CS..  trans-81.2121.5169-1690000109.9E715 G717 K718 L726C713-E715 VanDerWaalsContact C-N 3.31Å; C713-E715 PolarHBondContact O-N 2.89Å; C713-G717 VanDerWaalsContact O-CA 3.28Å; C713-G717 WeakPolarHBondContact O-CA 3.21Å; C713-G717 PolarHBondContact O-N 2.88Å; C713-K718 WeakPolarHBondContact CB-O 3.26Å; C713-K718 PolarHBondContact N-O 3.23Å; C713-L726 HydrophobicContact CB-CD1 3.58Å
714I85.2Confident86.3Confident166 Ų16681.2 Ų81.285%0.85143%0.432SS*.THydrogen-bonded Turntrans-66.8-34.8-179.2-57174.1000110.9C716I714-C716 PolarHBondContact O-N 3.11Å
715E85.1Confident86.4Confident114 Ų11479.3 Ų79.353%0.53342%0.421SS..THydrogen-bonded Turntrans-75.6-18.6-174.3-61178.8113.300114.3C713 H733C713-E715 VanDerWaalsContact C-N 3.31Å; C713-E715 PolarHBondContact O-N 2.89Å; E715-H733 WeakPolarHBondContact OE2-CB 3.43Å; E715-H733 IonicContact OE2-CD2 2.74Å; E715-H733 PolarHBondContact OE2-CD2 3.19Å; E715-H733 IonicContact OE2-CG 3.72Å
716C88.5Confident86.6Confident47 Ų4775.2 Ų75.232%0.31840%0.403SS..THydrogen-bonded Turntrans-148.88.5-173.473.30000115.1I714 K718 H729 H733I714-C716 PolarHBondContact O-N 3.11Å; C716-K718 PolarHBondContact O-N 2.71Å; C716-H729 PolarHBondContact SG-NE2 3.24Å; C716-H733 VanDerWaalsContact CB-NE2 3.31Å; C716-H733 WeakPolarHBondContact CB-NE2 3.49Å
717G84.1Confident86.7Confident39 Ų3974.4 Ų74.440%0.40239%0.394SS..  trans69.4-10178.600000116.6Q712 C713 A719Q712-G717 VanDerWaalsContact CG-O 3.25Å; Q712-G717 WeakPolarHBondContact CG-O 3.4Å; Q712-G717 PolarHBondContact NE2-O 2.78Å; C713-G717 VanDerWaalsContact O-CA 3.28Å; C713-G717 WeakPolarHBondContact O-CA 3.21Å; C713-G717 PolarHBondContact O-N 2.88Å; G717-A719 PolarHBondContact O-N 3.23Å
718K88.2Confident86.9Confident125 Ų12576.7 Ų76.754%0.54340%0.396SS..  trans-66.2128.7-174.4-68.2-174.7179.6-175.50112.4C713 C716 F720C713-K718 WeakPolarHBondContact CB-O 3.26Å; C713-K718 PolarHBondContact N-O 3.23Å; C716-K718 PolarHBondContact O-N 2.71Å; K718-F720 HydrophobicContact CB-CE2 3.82Å; K718-F720 HydrophobicContact CB-CZ 4.06Å; K718-F720 WeakPolarHBondContact O-CD2 3.29Å; K718-F720 WeakPolarHBondContact O-CE2 3.42Å
719A88Confident86.9Confident42 Ų4273 Ų7335%0.34738%0.378SS..EExtended strand (participates in β ladder)trans-101.9141.7-178.800000112.9K709 Q712 G717K709-A719 HydrophobicContact CB-CB 3.7Å; K709-A719 HydrophobicContact CD-CB 4.43Å; Q712-A719 HydrophobicContact CG-CB 4.49Å; G717-A719 PolarHBondContact O-N 3.23Å
720F87.5Confident86.9Confident43 Ų4370 Ų7019%0.18937%0.366CS..EExtended strand (participates in β ladder)trans-128.5150.1-176.5-60.2-90.7000111.9K709 Y711 K718 Q725 L726 H729K709-F720 CarbonylContact C-O 3.19Å; K709-F720 VanDerWaalsContact CA-O 3.26Å; K709-F720 WeakPolarHBondContact CA-O 3.29Å; Y711-F720 WeakPolarHBondContact CB-O 3.37Å; Y711-F720 PolarHBondContact N-O 3.17Å; Y711-F720 VanDerWaalsContact N-O 3.15Å; Y711-F720 PolarHBondContact O-N 3.12Å; K718-F720 HydrophobicContact CB-CE2 3.82Å; K718-F720 HydrophobicContact CB-CZ 4.06Å; K718-F720 WeakPolarHBondContact O-CD2 3.29Å; K718-F720 WeakPolarHBondContact O-CE2 3.42Å; F720-Q725 HydrophobicContact CB-CB 4.08Å; F720-Q725 HydrophobicContact CD1-CB 3.73Å; F720-Q725 HydrophobicContact CG-CB 4.15Å; F720-L726 HydrophobicContact CB-CB 4.45Å; F720-L726 HydrophobicContact CD2-CB 4.1Å; F720-L726 HydrophobicContact CD2-CD1 4.02Å; F720-L726 HydrophobicContact CE2-CD1 4.23Å; F720-L726 HydrophobicContact CG-CB 4.44Å; F720-H729 HydrophobicContact CE1-CB 4.25Å; F720-H729 HydrophobicContact CE2-CB 4.11Å; F720-H729 AromaticContact CE2-CD2 3.37Å; F720-H729 WeakPolarHBondContact CE2-CD2 3.47Å; F720-H729 AromaticContact CE2-CG 3.97Å; F720-H729 HydrophobicContact CZ-CB 3.68Å; F720-H729 AromaticContact CZ-CD2 3.31Å; F720-H729 WeakPolarHBondContact CZ-CD2 3.46Å; F720-H729 AromaticContact CZ-CG 3.53Å
721S84.4Confident86.9Confident25 Ų2573.6 Ų73.618%0.17537%0.371CS..SBendtrans-83.4-14.9178.760.80000113.4R703 E708 Q725R703-S721 PolarHBondContact NH1-O 3.34Å; E708-S721 WeakPolarHBondContact O-CB 3.32Å; S721-Q725 PolarHBondContact OG-OE1 3.11Å
722Q85.6Confident86.7Confident61 Ų6173.5 Ų73.529%0.28538%0.378SS..SBendtrans-133139176.9-53.4-175.614.200112.6Y711 S724 Q725 L726Y711-Q722 VanDerWaalsContact CD2-C 3.43Å; Q722-S724 WeakPolarHBondContact CB-OG 3.47Å; Q722-S724 PolarHBondContact O-N 2.98Å; Q722-S724 PolarHBondContact OE1-OG 3.3Å; Q722-Q725 HydrophobicContact CB-CG 4.13Å; Q722-Q725 WeakPolarHBondContact O-CB 3.46Å; Q722-Q725 PolarHBondContact O-N 2.99Å; Q722-Q725 VanDerWaalsContact O-N 3.09Å; Q722-L726 PolarHBondContact O-N 3.13Å
723K86.3Confident86.3Confident126 Ų12670.2 Ų70.255%0.54836%0.362SS..Hα-helixtrans-61.4-29.5178-172.5170.8179.7173.20113.4Y711 L726 I727Y711-K723 HydrophobicContact CD1-CB 3.93Å; Y711-K723 HydrophobicContact CD1-CG 4.32Å; Y711-K723 HydrophobicContact CD2-CB 4.4Å; Y711-K723 VanDerWaalsContact CD2-N 3.33Å; Y711-K723 HydrophobicContact CE1-CB 3.83Å; Y711-K723 HydrophobicContact CE1-CD 4.43Å; Y711-K723 HydrophobicContact CE1-CG 4.39Å; Y711-K723 HydrophobicContact CE2-CB 4.29Å; Y711-K723 HydrophobicContact CG-CB 4.22Å; K723-L726 PolarHBondContact O-N 2.61Å; K723-I727 HydrophobicContact CG-CD1 3.99Å; K723-I727 HydrophobicContact CG-CG1 4.39Å; K723-I727 WeakPolarHBondContact O-CG1 3.44Å; K723-I727 PolarHBondContact O-N 3.01Å
724S86.6Confident85.3Confident60 Ų6074.5 Ų74.542%0.4239%0.388SS..Hα-helixtrans-60.7-41.9173.343.20000112.4Q722 I727 N728Q722-S724 WeakPolarHBondContact CB-OG 3.47Å; Q722-S724 PolarHBondContact O-N 2.98Å; Q722-S724 PolarHBondContact OE1-OG 3.3Å; S724-I727 PolarHBondContact O-N 2.88Å; S724-N728 WeakPolarHBondContact O-CB 3.28Å; S724-N728 PolarHBondContact O-N 3.23Å
725Q87.4Confident84.2Confident77 Ų7772 Ų7236%0.3638%0.381SS..Hα-helixtrans-66.3-43.9176.6-62.9165.8-20.600110.7F720 S721 Q722 N728 H729F720-Q725 HydrophobicContact CB-CB 4.08Å; F720-Q725 HydrophobicContact CD1-CB 3.73Å; F720-Q725 HydrophobicContact CG-CB 4.15Å; S721-Q725 PolarHBondContact OG-OE1 3.11Å; Q722-Q725 HydrophobicContact CB-CG 4.13Å; Q722-Q725 WeakPolarHBondContact O-CB 3.46Å; Q722-Q725 PolarHBondContact O-N 2.99Å; Q722-Q725 VanDerWaalsContact O-N 3.09Å; Q725-N728 PolarHBondContact O-N 3.45Å; Q725-H729 WeakPolarHBondContact O-CB 3.37Å; Q725-H729 PolarHBondContact O-N 3.4Å
726L88.4Confident82.7Confident16 Ų1675 Ų758%0.08439%0.392CS..Hα-helixtrans-59.6-47.7174.5174.860.5000111.8C713 F720 Q722 K723 N728 H729 Q730C713-L726 HydrophobicContact CB-CD1 3.58Å; F720-L726 HydrophobicContact CB-CB 4.45Å; F720-L726 HydrophobicContact CD2-CB 4.1Å; F720-L726 HydrophobicContact CD2-CD1 4.02Å; F720-L726 HydrophobicContact CE2-CD1 4.23Å; F720-L726 HydrophobicContact CG-CB 4.44Å; Q722-L726 PolarHBondContact O-N 3.13Å; K723-L726 PolarHBondContact O-N 2.61Å; L726-N728 PolarHBondContact O-N 3.32Å; L726-H729 WeakPolarHBondContact O-CB 3.47Å; L726-H729 PolarHBondContact O-N 3.49Å; L726-H729 VanDerWaalsContact O-N 3.14Å; L726-Q730 HydrophobicContact CD1-CG 3.98Å; L726-Q730 HydrophobicContact CG-CG 4.39Å; L726-Q730 WeakPolarHBondContact O-CG 3.44Å; L726-Q730 PolarHBondContact O-N 3.26Å
727I86.7Confident81Confident67 Ų6781 Ų8134%0.34441%0.413SS..Hα-helixtrans-61.5-43.5178.9-70.3165.8000111.2K723 S724 H729 Q730 R731K723-I727 HydrophobicContact CG-CD1 3.99Å; K723-I727 HydrophobicContact CG-CG1 4.39Å; K723-I727 WeakPolarHBondContact O-CG1 3.44Å; K723-I727 PolarHBondContact O-N 3.01Å; S724-I727 PolarHBondContact O-N 2.88Å; I727-H729 VanDerWaalsContact C-N 3.3Å; I727-H729 PolarHBondContact O-N 3.19Å; I727-Q730 PolarHBondContact O-N 3.38Å; I727-R731 WeakPolarHBondContact O-CG 3.21Å; I727-R731 PolarHBondContact O-N 3.34Å
728N86.9Confident78.8Confident92 Ų9287.7 Ų87.749%0.49245%0.453SS..Hα-helixtrans-65.7-34176.3-76.2-7.3000112.1S724 Q725 L726 R731S724-N728 WeakPolarHBondContact O-CB 3.28Å; S724-N728 PolarHBondContact O-N 3.23Å; Q725-N728 PolarHBondContact O-N 3.45Å; L726-N728 PolarHBondContact O-N 3.32Å; N728-R731 PolarHBondContact OD1-NH1 2.97Å
729H87.2Confident78.3Confident27 Ų2785.8 Ų85.813%0.12545%0.449CS..Hα-helixtrans-70.2-42.1173.6178.441.8000112.7C716 F720 Q725 L726 I727 R731 T732 H733C716-H729 PolarHBondContact SG-NE2 3.24Å; F720-H729 HydrophobicContact CE1-CB 4.25Å; F720-H729 HydrophobicContact CE2-CB 4.11Å; F720-H729 AromaticContact CE2-CD2 3.37Å; F720-H729 WeakPolarHBondContact CE2-CD2 3.47Å; F720-H729 AromaticContact CE2-CG 3.97Å; F720-H729 HydrophobicContact CZ-CB 3.68Å; F720-H729 AromaticContact CZ-CD2 3.31Å; F720-H729 WeakPolarHBondContact CZ-CD2 3.46Å; F720-H729 AromaticContact CZ-CG 3.53Å; Q725-H729 WeakPolarHBondContact O-CB 3.37Å; Q725-H729 PolarHBondContact O-N 3.4Å; L726-H729 WeakPolarHBondContact O-CB 3.47Å; L726-H729 PolarHBondContact O-N 3.49Å; L726-H729 VanDerWaalsContact O-N 3.14Å; I727-H729 VanDerWaalsContact C-N 3.3Å; I727-H729 PolarHBondContact O-N 3.19Å; H729-R731 PolarHBondContact O-N 3.01Å; H729-T732 PolarHBondContact ND1-OG1 3.03Å; H729-T732 WeakPolarHBondContact O-CA 3.31Å; H729-T732 WeakPolarHBondContact O-CB 3.28Å; H729-T732 PolarHBondContact O-N 3.35Å; H729-T732 PolarHBondContact O-OG1 2.95Å; H729-H733 AromaticContact CE1-NE2 3.8Å
730Q85.5Confident77.8Confident69 Ų6988.1 Ų88.132%0.32245%0.454SS..Hα-helixtrans-58.6-34.6176.3-72.9174.2-55.100112L726 I727 T732 H733 T734L726-Q730 HydrophobicContact CD1-CG 3.98Å; L726-Q730 HydrophobicContact CG-CG 4.39Å; L726-Q730 WeakPolarHBondContact O-CG 3.44Å; L726-Q730 PolarHBondContact O-N 3.26Å; I727-Q730 PolarHBondContact O-N 3.38Å; Q730-T732 PolarHBondContact O-N 2.84Å; Q730-H733 WeakPolarHBondContact O-CB 3.43Å; Q730-H733 PolarHBondContact O-N 2.8Å; Q730-T734 PolarHBondContact O-N 3.39Å
731R86.6Confident77.3Confident149 Ų14990.6 Ų90.656%0.56247%0.469SS*.Hα-helixtrans-60.3-26171.2-68.5169.5175.6177.9-8.8113.8I727 N728 H729 H733 T734 V735I727-R731 WeakPolarHBondContact O-CG 3.21Å; I727-R731 PolarHBondContact O-N 3.34Å; N728-R731 PolarHBondContact OD1-NH1 2.97Å; H729-R731 PolarHBondContact O-N 3.01Å; R731-H733 VanDerWaalsContact C-N 3.31Å; R731-T734 WeakPolarHBondContact CA-OG1 3.43Å; R731-T734 PolarHBondContact O-N 2.88Å; R731-T734 PolarHBondContact O-OG1 3.27Å; R731-V735 VanDerWaalsContact O-CG2 3.29Å; R731-V735 WeakPolarHBondContact O-CG2 3.2Å; R731-V735 PolarHBondContact O-N 2.85Å; R731-V735 VanDerWaalsContact O-N 3.1Å
732T84.6Confident76.8Confident71 Ų7194.5 Ų94.544%0.43649%0.486SS..Hα-helixtrans-75.9-18.4175.170.80000113.2H729 Q730H729-T732 PolarHBondContact ND1-OG1 3.03Å; H729-T732 WeakPolarHBondContact O-CA 3.31Å; H729-T732 WeakPolarHBondContact O-CB 3.28Å; H729-T732 PolarHBondContact O-N 3.35Å; H729-T732 PolarHBondContact O-OG1 2.95Å; Q730-T732 PolarHBondContact O-N 2.84Å
733H79.8Confident76.3Confident58 Ų5896.6 Ų96.627%0.26950%0.499SS..Hα-helixtrans-81.1-38.8169.5-62.7-52.2000111.3E715 C716 H729 Q730 R731 K736E715-H733 WeakPolarHBondContact OE2-CB 3.43Å; E715-H733 IonicContact OE2-CD2 2.74Å; E715-H733 PolarHBondContact OE2-CD2 3.19Å; E715-H733 IonicContact OE2-CG 3.72Å; C716-H733 VanDerWaalsContact CB-NE2 3.31Å; C716-H733 WeakPolarHBondContact CB-NE2 3.49Å; H729-H733 AromaticContact CE1-NE2 3.8Å; Q730-H733 WeakPolarHBondContact O-CB 3.43Å; Q730-H733 PolarHBondContact O-N 2.8Å; R731-H733 VanDerWaalsContact C-N 3.31Å; H733-K736 PolarHBondContact O-N 2.88Å
734T69.2Low75.6Confident90 Ų9094.6 Ų94.655%0.55250%0.495SS*.Hα-helixtrans-68.6-34.5177580000113.2Q730 R731 K736 K737Q730-T734 PolarHBondContact O-N 3.39Å; R731-T734 WeakPolarHBondContact CA-OG1 3.43Å; R731-T734 PolarHBondContact O-N 2.88Å; R731-T734 PolarHBondContact O-OG1 3.27Å; T734-K736 VanDerWaalsContact C-N 3.26Å; T734-K736 PolarHBondContact O-N 2.71Å; T734-K737 PolarHBondContact O-N 2.94Å
735V61.5Low74.9Confident115 Ų11597.1 Ų97.170%0.69750%0.501SS*.THydrogen-bonded Turntrans-75.4-12.2177.4173.10000112.9R731R731-V735 VanDerWaalsContact O-CG2 3.29Å; R731-V735 WeakPolarHBondContact O-CG2 3.2Å; R731-V735 PolarHBondContact O-N 2.85Å; R731-V735 VanDerWaalsContact O-N 3.1Å
736K54.6Low73.9Confident177 Ų17798.6 Ų98.677%0.7751%0.512SS*.THydrogen-bonded Turntrans-96.217.5174.9-77.6-165.4169.7-159.20113.9H733 T734H733-K736 PolarHBondContact O-N 2.88Å; T734-K736 VanDerWaalsContact C-N 3.26Å; T734-K736 PolarHBondContact O-N 2.71Å
737K51.7Low72.7Confident172 Ų172105.5 Ų105.575%0.74855%0.547SS*.  trans-131.445.4178.5-76.1-175170.3176.80111.3T734T734-K737 PolarHBondContact O-N 2.94Å
738S38Very low71.4Confident179 Ų179109 Ų109100%1.25257%0.566SS**  trans-1470174.9-59.70000108.5

Retrieved 738 of 738 residues in 560.4 ms (Link to these results)

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