A0A3Q0KQC6_SCHMA Loading...

Venom allergen-like (VAL) 26 protein; Venom allergen-like (VAL) 28 protein

AlphaFold DB , UniProt , Accession A0A3Q0KQC6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 182 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
1M44.4Very low52.2Low247 Ų247135.5 Ų135.5100%1.21780%0.797SS**  0120.80-72.3165110.600106.5
2S49.4Very low52.7Low132 Ų132136.1 Ų136.192%0.92379%0.793SS**  trans-71.3143.1-149.5-48.80000114.6
3S47Very low53.3Low95 Ų95137.5 Ų137.566%0.66479%0.794SS**  trans-90.4162.9177.966.40000112.5
4N46.6Very low53.7Low146 Ų146138 Ų13878%0.78179%0.791SS**  trans91.6105.2149.2-58.3-21.9000118.9
5S50.6Low53.9Low101 Ų101136 Ų13671%0.70679%0.787SS**  trans-54.4162.6154.348.10000115.3
6D54.7Low54.1Low130 Ų130137.1 Ų137.170%0.69579%0.788SS**  trans86.8108.9135.8-114.7-5.2000119.3
7F55.7Low54.5Low178 Ų178137.9 Ų137.978%0.78179%0.789SS**  167.9105.3103.8-107.3-88.3000108.8S9F7-S9 PolarHBondContact O-N 3.37Å
8S52Low54.7Low116 Ų116136.9 Ų136.981%0.81179%0.785SS**  trans-81.9105.2170.2-168.10000108.8V10S8-V10 PolarHBondContact O-N 3.3Å
9S55.6Low54.8Low102 Ų102134.6 Ų134.671%0.71378%0.777SS**  trans-68.9113.8175.8-52.50000110.9F7 V11F7-S9 PolarHBondContact O-N 3.37Å; S9-V11 PolarHBondContact O-N 3.4Å
10V58Low55.1Low126 Ų126132.1 Ų132.176%0.76477%0.766SS**  trans-75.3112.2167.5176.40000108S8 L12S8-V10 PolarHBondContact O-N 3.3Å; V10-L12 PolarHBondContact O-N 3.3Å
11V60.2Low55.4Low118 Ų118129 Ų12972%0.71575%0.752SS**  trans-75.8108.8172.4176.80000108.4S9 L13S9-V11 PolarHBondContact O-N 3.4Å; V11-L13 HydrophobicContact CG1-CD1 4.08Å; V11-L13 PolarHBondContact O-N 3.32Å
12L57.8Low56.5Low142 Ų142120.3 Ų120.374%0.74371%0.712SS**  trans-77.7101.8171.9-139.187.7000108.7V10 L14V10-L12 PolarHBondContact O-N 3.3Å; L12-L14 PolarHBondContact O-N 3.02Å; L12-L14 VanDerWaalsContact O-N 3.11Å
13L60.6Low57.8Low155 Ų155120 Ų12081%0.81270%0.696SS**  trans-73.396169.5-117.485.1000108.8V11 C15V11-L13 HydrophobicContact CG1-CD1 4.08Å; V11-L13 PolarHBondContact O-N 3.32Å; L13-C15 PolarHBondContact O-N 3.11Å; L13-C15 VanDerWaalsContact O-N 3.14Å
14L59.3Low59.7Low144 Ų144118.3 Ų118.375%0.75469%0.688SS**  trans-72.198165.2-100.7132.3000108.5L12 L16L12-L14 PolarHBondContact O-N 3.02Å; L12-L14 VanDerWaalsContact O-N 3.11Å; L14-L16 PolarHBondContact O-N 3.14Å
15C56.7Low61.8Low108 Ų108115 Ų11573%0.7367%0.666SS**  trans-68.495.1166.8-127.40000108.2L13 L17L13-C15 PolarHBondContact O-N 3.11Å; L13-C15 VanDerWaalsContact O-N 3.14Å; C15-L17 PolarHBondContact O-N 2.88Å
16L57.2Low63.9Low153 Ų153111.3 Ų111.380%0.80164%0.638SS**  trans-68.182163.6-83.7158.2000107.9L14 V18L14-L16 PolarHBondContact O-N 3.14Å; L16-V18 PolarHBondContact O-N 2.9Å
17L60.3Low65.8Low152 Ų152109 Ų10980%0.79663%0.626SS**  trans-62.493.4159-89.9153.9000106.5C15 C19C15-L17 PolarHBondContact O-N 2.88Å; L17-C19 PolarHBondContact O-N 2.8Å
18V58.4Low67.7Low120 Ų120105.8 Ų105.873%0.72762%0.617SS**  trans-63.187.3158.31790000105.1L16 C20L16-V18 PolarHBondContact O-N 2.9Å; V18-C20 VanDerWaalsContact C-N 3.32Å; V18-C20 PolarHBondContact O-N 2.97Å
19C56.8Low69.9Low93 Ų93103.4 Ų103.463%0.62861%0.605SS**  trans-61.9104.1164.8-167.40000104.8L17 C21L17-C19 PolarHBondContact O-N 2.8Å; C19-C21 PolarHBondContact O-N 2.84Å; C19-C21 PolarHBondContact SG-SG 3.2Å
20C60.8Low71.9Confident84 Ų84100.5 Ų100.557%0.56858%0.58SS**  trans-65.177.7161.7-70.50000106V18 V22V18-C20 VanDerWaalsContact C-N 3.32Å; V18-C20 PolarHBondContact O-N 2.97Å; C20-V22 VanDerWaalsContact C-N 3.32Å; C20-V22 PolarHBondContact O-N 2.75Å
21C61.6Low73.8Confident68 Ų6897.2 Ų97.246%0.45955%0.554SS.*  trans-61.4100.7177.2-66.70000106.6C19 H23C19-C21 PolarHBondContact O-N 2.84Å; C19-C21 PolarHBondContact SG-SG 3.2Å; C21-H23 WeakPolarHBondContact CB-CE1 3.24Å; C21-H23 PolarHBondContact O-N 2.94Å; C21-H23 PolarHBondContact O-ND1 3.49Å
22V67.3Low75.6Confident64 Ų6496.2 Ų96.239%0.38855%0.545SS..  trans-67114166.2178.80000105.5C20 D77 T152C20-V22 VanDerWaalsContact C-N 3.32Å; C20-V22 PolarHBondContact O-N 2.75Å; V22-D77 HydrophobicContact CG1-CB 4.4Å; V22-D77 WeakPolarHBondContact CG1-O 3.33Å; V22-T152 HydrophobicContact CB-CG2 4.46Å; V22-T152 HydrophobicContact CG1-CG2 3.02Å
23H77.4Confident77.6Confident125 Ų12592.7 Ų92.758%0.57953%0.525SS*.EExtended strand (participates in β ladder)trans-104.9126.5-178.4-70.589.7000108.9C21 K25 D153C21-H23 WeakPolarHBondContact CB-CE1 3.24Å; C21-H23 PolarHBondContact O-N 2.94Å; C21-H23 PolarHBondContact O-ND1 3.49Å; H23-K25 PolarHBondContact O-N 2.89Å; H23-D153 PolarHBondContact O-N 2.92Å
24A86.8Confident79.4Confident59 Ų5985.3 Ų85.349%0.48849%0.486SS..EExtended strand (participates in β ladder)trans-52.3122.7161.400000108.4Q73A24-Q73 HydrophobicContact CB-CG 4.25Å; A24-Q73 VanDerWaalsContact CB-NE2 3.3Å
25K90.1Very high81.3Confident76 Ų7680.1 Ų80.133%0.3346%0.459SS..  trans-96.9-18-178.5-171.1173.1-166151.10112H23 D27 M30 V151 D153 L161H23-K25 PolarHBondContact O-N 2.89Å; K25-D27 PolarHBondContact O-N 3.07Å; K25-M30 HydrophobicContact CD-CE 4.34Å; K25-M30 HydrophobicContact CG-CE 3.97Å; K25-M30 HydrophobicContact CG-SD 4.2Å; K25-V151 HydrophobicContact CB-CG1 4.24Å; K25-V151 PolarHBondContact N-O 3.44Å; K25-D153 HydrophobicContact CD-CB 4.2Å; K25-D153 IonicContact NZ-OD2 3.52Å; K25-D153 PolarHBondContact NZ-OD2 2.8Å; K25-L161 HydrophobicContact CD-CD1 4.36Å; K25-L161 HydrophobicContact CD-CD2 3.51Å
26L94.1Very high83.3Confident24 Ų2478.2 Ų78.213%0.12644%0.444CS..  trans-64.3119-177.6-172.776.5000111.3M30 L34 W64 E69 C149 V151L26-M30 HydrophobicContact CD1-CB 3.85Å; L26-L34 HydrophobicContact CD1-CD1 3.95Å; L26-W64 HydrophobicContact CD2-CZ2 4.33Å; L26-E69 HydrophobicContact CD2-CG 3.95Å; L26-E69 VanDerWaalsContact CD2-OE1 3.31Å; L26-E69 WeakPolarHBondContact CD2-OE1 3.22Å; L26-C149 WeakPolarHBondContact CD2-O 3.24Å; L26-V151 HydrophobicContact CB-CB 4.2Å; L26-V151 HydrophobicContact CD1-CB 4.46Å; L26-V151 HydrophobicContact CD1-CG2 3.96Å; L26-V151 PolarHBondContact N-O 2.8Å
27D95.4Very high85.2Confident81 Ų8172.3 Ų72.343%0.43341%0.413SS..  trans-115.8179169.565.422000111K25 A29 M30 R31K25-D27 PolarHBondContact O-N 3.07Å; D27-A29 PolarHBondContact O-N 3.11Å; D27-A29 WeakPolarHBondContact OD1-CA 3Å; D27-A29 WeakPolarHBondContact OD1-CB 3.49Å; D27-A29 PolarHBondContact OD1-N 2.04Å; D27-M30 PolarHBondContact O-N 3.06Å; D27-M30 WeakPolarHBondContact OD1-CG 3.47Å; D27-M30 PolarHBondContact OD1-N 3.25Å; D27-R31 WeakPolarHBondContact O-CB 3.39Å; D27-R31 PolarHBondContact O-N 3.48Å
28D96.1Very high87.1Confident111 Ų11165 Ų6559%0.59438%0.375SS*.Hα-helixtrans-61.5-31.5-179.5-68.5-10.6000112.8R31 N32D28-R31 IonicContact OD1-CZ 2.97Å; D28-R31 IonicContact OD1-NH1 3.94Å; D28-R31 PolarHBondContact OD1-NH1 3.07Å; D28-N32 WeakPolarHBondContact O-CB 3.02Å; D28-N32 VanDerWaalsContact O-CG 3.22Å; D28-N32 PolarHBondContact O-N 3.22Å; D28-N32 PolarHBondContact O-ND2 2.82Å
29A97.2Very high89Confident67 Ų6761.1 Ų61.155%0.55435%0.35SS*.Hα-helixtrans-70.6-47178.300000110.7D27 R31 N32 E33D27-A29 PolarHBondContact O-N 3.11Å; D27-A29 WeakPolarHBondContact OD1-CA 3Å; D27-A29 WeakPolarHBondContact OD1-CB 3.49Å; D27-A29 PolarHBondContact OD1-N 2.04Å; A29-R31 VanDerWaalsContact C-N 3.34Å; A29-R31 PolarHBondContact O-N 2.96Å; A29-N32 PolarHBondContact O-N 3.39Å; A29-E33 WeakPolarHBondContact O-CB 3.46Å; A29-E33 PolarHBondContact O-N 2.98Å
30M97.5Very high91Very high41 Ų4162.1 Ų62.120%0.20235%0.346CS..Hα-helixtrans-63.8-38.9175.1-68.7-167.8-172.600111.9K25 L26 D27 N32 E33 L34 I107K25-M30 HydrophobicContact CD-CE 4.34Å; K25-M30 HydrophobicContact CG-CE 3.97Å; K25-M30 HydrophobicContact CG-SD 4.2Å; L26-M30 HydrophobicContact CD1-CB 3.85Å; D27-M30 PolarHBondContact O-N 3.06Å; D27-M30 WeakPolarHBondContact OD1-CG 3.47Å; D27-M30 PolarHBondContact OD1-N 3.25Å; M30-N32 PolarHBondContact O-N 3.22Å; M30-E33 PolarHBondContact O-N 3.34Å; M30-L34 WeakPolarHBondContact O-CB 3.46Å; M30-L34 WeakPolarHBondContact O-CG 3.37Å; M30-L34 PolarHBondContact O-N 3.17Å; M30-I107 HydrophobicContact CB-CD1 4.1Å; M30-I107 HydrophobicContact CG-CD1 4.11Å
31R98.3Very high92.8Very high56 Ų5658.3 Ų58.321%0.21132%0.32CS..Hα-helixtrans-56.7-50.2173.5-177.9178.4-59.61154.9111.2D27 D28 A29 E33 L34 L35 W64 E69D27-R31 WeakPolarHBondContact O-CB 3.39Å; D27-R31 PolarHBondContact O-N 3.48Å; D28-R31 IonicContact OD1-CZ 2.97Å; D28-R31 IonicContact OD1-NH1 3.94Å; D28-R31 PolarHBondContact OD1-NH1 3.07Å; A29-R31 VanDerWaalsContact C-N 3.34Å; A29-R31 PolarHBondContact O-N 2.96Å; R31-E33 VanDerWaalsContact C-N 3.34Å; R31-E33 PolarHBondContact O-N 2.88Å; R31-L34 PolarHBondContact O-N 3.49Å; R31-L35 PolarHBondContact O-N 3.2Å; R31-W64 HydrophobicContact CB-CH2 4.46Å; R31-W64 HydrophobicContact CB-CZ2 4.43Å; R31-W64 HydrophobicContact CG-CD2 3.6Å; R31-W64 VanDerWaalsContact CG-CE2 3.43Å; R31-W64 HydrophobicContact CG-CE3 3.9Å; R31-W64 HydrophobicContact CG-CG 4.13Å; R31-W64 HydrophobicContact CG-CH2 3.82Å; R31-W64 HydrophobicContact CG-CZ2 3.57Å; R31-W64 HydrophobicContact CG-CZ3 4Å; R31-E69 IonicContact CZ-OE1 2.9Å; R31-E69 IonicContact CZ-OE2 3.65Å; R31-E69 IonicContact NE-OE1 2.74Å; R31-E69 IonicContact NE-OE2 2.64Å; R31-E69 PolarHBondContact NE-OE2 2.9Å; R31-E69 IonicContact NH2-OE1 2.88Å; R31-E69 PolarHBondContact NH2-OE1 3.25Å; R31-E69 IonicContact NH2-OE2 3.75Å; R31-E69 PolarHBondContact NH2-OE2 3.02Å
32N98.3Very high94.6Very high98 Ų9855.2 Ų55.252%0.52430%0.298SS..Hα-helixtrans-65.6-36.9178.7-72.7-32.9000112.4D28 A29 M30 T36D28-N32 WeakPolarHBondContact O-CB 3.02Å; D28-N32 VanDerWaalsContact O-CG 3.22Å; D28-N32 PolarHBondContact O-N 3.22Å; D28-N32 PolarHBondContact O-ND2 2.82Å; A29-N32 PolarHBondContact O-N 3.39Å; M30-N32 PolarHBondContact O-N 3.22Å; N32-T36 VanDerWaalsContact O-CB 3.31Å; N32-T36 WeakPolarHBondContact O-CB 3.31Å; N32-T36 PolarHBondContact O-N 3.15Å; N32-T36 PolarHBondContact O-OG1 3.18Å
33E98.6Very high96Very high67 Ų6755.8 Ų55.831%0.31330%0.297SS..Hα-helixtrans-67.2-45.2177.3-174156.3-121.100111.5A29 M30 R31 L35 T36 L37 I107 K108A29-E33 WeakPolarHBondContact O-CB 3.46Å; A29-E33 PolarHBondContact O-N 2.98Å; M30-E33 PolarHBondContact O-N 3.34Å; R31-E33 VanDerWaalsContact C-N 3.34Å; R31-E33 PolarHBondContact O-N 2.88Å; E33-L35 PolarHBondContact O-N 2.75Å; E33-T36 WeakPolarHBondContact O-CB 3.14Å; E33-T36 PolarHBondContact O-N 3.33Å; E33-L37 HydrophobicContact CG-CD1 4.19Å; E33-L37 WeakPolarHBondContact O-CB 3.39Å; E33-L37 VanDerWaalsContact O-CG 3.28Å; E33-L37 WeakPolarHBondContact O-CG 3.49Å; E33-L37 PolarHBondContact O-N 2.84Å; E33-I107 HydrophobicContact CB-CD1 4.11Å; E33-I107 HydrophobicContact CG-CD1 4.04Å; E33-I107 WeakPolarHBondContact OE2-CD1 3.44Å; E33-K108 WeakPolarHBondContact OE1-CE 3.18Å; E33-K108 IonicContact OE1-NZ 3.69Å; E33-K108 PolarHBondContact OE1-NZ 3.06Å
34L98.8Very high97Very high0 Ų050.4 Ų50.40%027%0.274CS..Hα-helixtrans-60.7-45.4174.8-76.5166.7000111.6L26 M30 R31 T36 L37 H38 W64 I107 C149 V151L26-L34 HydrophobicContact CD1-CD1 3.95Å; M30-L34 WeakPolarHBondContact O-CB 3.46Å; M30-L34 WeakPolarHBondContact O-CG 3.37Å; M30-L34 PolarHBondContact O-N 3.17Å; R31-L34 PolarHBondContact O-N 3.49Å; L34-T36 VanDerWaalsContact C-N 3.32Å; L34-T36 PolarHBondContact O-N 3.4Å; L34-L37 PolarHBondContact O-N 3.43Å; L34-H38 PolarHBondContact O-N 2.69Å; L34-H38 VanDerWaalsContact O-N 3.09Å; L34-H38 PolarHBondContact O-ND1 3.34Å; L34-W64 HydrophobicContact CB-CH2 4.48Å; L34-W64 HydrophobicContact CB-CZ3 4.1Å; L34-I107 HydrophobicContact CD2-CB 4.19Å; L34-I107 HydrophobicContact CG-CD1 4.2Å; L34-C149 HydrophobicContact CD1-CB 3.74Å; L34-V151 HydrophobicContact CD1-CG2 4.01Å
35L98.8Very high97.6Very high35 Ų3547.6 Ų47.618%0.18325%0.251CS..Hα-helixtrans-61.9-41.6176.6-175.861.9000111.9R31 E33 H38 N39 L62 W64 V147R31-L35 PolarHBondContact O-N 3.2Å; E33-L35 PolarHBondContact O-N 2.75Å; L35-H38 PolarHBondContact O-N 2.89Å; L35-N39 WeakPolarHBondContact O-CB 3.41Å; L35-N39 PolarHBondContact O-N 3.42Å; L35-N39 VanDerWaalsContact O-N 3.08Å; L35-N39 PolarHBondContact O-ND2 2.88Å; L35-L62 HydrophobicContact CD1-CB 4.42Å; L35-W64 HydrophobicContact CB-CE3 4.13Å; L35-W64 HydrophobicContact CD2-CB 4.3Å; L35-V147 HydrophobicContact CD1-CG1 3.88Å
36T98.8Very high97.9Very high69 Ų6948.8 Ų48.842%0.42325%0.253SS..Hα-helixtrans-60-51.2176.3-63.20000110.8N32 E33 L34 H38 N39 E40N32-T36 VanDerWaalsContact O-CB 3.31Å; N32-T36 WeakPolarHBondContact O-CB 3.31Å; N32-T36 PolarHBondContact O-N 3.15Å; N32-T36 PolarHBondContact O-OG1 3.18Å; E33-T36 WeakPolarHBondContact O-CB 3.14Å; E33-T36 PolarHBondContact O-N 3.33Å; L34-T36 VanDerWaalsContact C-N 3.32Å; L34-T36 PolarHBondContact O-N 3.4Å; T36-H38 VanDerWaalsContact C-N 3.32Å; T36-H38 PolarHBondContact O-N 3.17Å; T36-N39 CarbonylContact O-C 3.37Å; T36-N39 PolarHBondContact O-N 3.29Å; T36-E40 HydrophobicContact CG2-CG 4.14Å; T36-E40 WeakPolarHBondContact O-CB 3.35Å; T36-E40 WeakPolarHBondContact O-CG 3.41Å; T36-E40 PolarHBondContact O-N 2.77Å
37L98.8Very high98Very high28 Ų2851.6 Ų51.615%0.14727%0.268CS..Hα-helixtrans-56.9-43179.2-72.1169.1000112.4E33 L34 N39 E40 A41 K108 F111E33-L37 HydrophobicContact CG-CD1 4.19Å; E33-L37 WeakPolarHBondContact O-CB 3.39Å; E33-L37 VanDerWaalsContact O-CG 3.28Å; E33-L37 WeakPolarHBondContact O-CG 3.49Å; E33-L37 PolarHBondContact O-N 2.84Å; L34-L37 PolarHBondContact O-N 3.43Å; L37-N39 PolarHBondContact O-N 3.12Å; L37-E40 PolarHBondContact O-N 2.9Å; L37-A41 WeakPolarHBondContact O-CB 3.46Å; L37-A41 PolarHBondContact O-N 2.62Å; L37-K108 HydrophobicContact CD1-CG 4.4Å; L37-F111 HydrophobicContact CB-CD1 3.81Å; L37-F111 HydrophobicContact CB-CD2 3.92Å; L37-F111 HydrophobicContact CB-CE1 3.76Å; L37-F111 HydrophobicContact CB-CE2 3.87Å; L37-F111 HydrophobicContact CB-CG 3.9Å; L37-F111 HydrophobicContact CB-CZ 3.8Å; L37-F111 HydrophobicContact CD1-CB 4.02Å; L37-F111 HydrophobicContact CD1-CD1 4.33Å; L37-F111 HydrophobicContact CD1-CD2 4.44Å; L37-F111 HydrophobicContact CD1-CG 4Å; L37-F111 HydrophobicContact CD2-CD1 4.29Å; L37-F111 HydrophobicContact CG-CD1 4.37Å; L37-F111 HydrophobicContact CG-CG 4.44Å; L37-F111 WeakPolarHBondContact O-CE1 3.47Å; L37-F111 WeakPolarHBondContact O-CZ 3.08Å
38H98.9Very high98.1Very high0 Ų049.5 Ų49.50%027%0.266CS..Hα-helixtrans-59.4-46.7174.5-78.184.8000112L34 L35 T36 A41 R42 L62 F111 L139 Y167L34-H38 PolarHBondContact O-N 2.69Å; L34-H38 VanDerWaalsContact O-N 3.09Å; L34-H38 PolarHBondContact O-ND1 3.34Å; L35-H38 PolarHBondContact O-N 2.89Å; T36-H38 VanDerWaalsContact C-N 3.32Å; T36-H38 PolarHBondContact O-N 3.17Å; H38-A41 PolarHBondContact O-N 3.42Å; H38-R42 VanDerWaalsContact O-CG 3.3Å; H38-R42 WeakPolarHBondContact O-CG 3.44Å; H38-R42 PolarHBondContact O-N 3.22Å; H38-L62 HydrophobicContact CB-CD1 4.19Å; H38-F111 HydrophobicContact CB-CE2 4.47Å; H38-F111 AromaticContact CD2-CE2 3.93Å; H38-F111 AromaticContact CE1-CE2 3.58Å; H38-F111 AromaticContact CG-CE2 3.77Å; H38-F111 AromaticContact ND1-CE2 3.53Å; H38-F111 AromaticContact NE2-CE2 3.82Å; H38-L139 WeakPolarHBondContact CD2-CD2 3.29Å; H38-L139 VanDerWaalsContact NE2-CD2 3.34Å; H38-L139 WeakPolarHBondContact NE2-CD2 3.47Å; H38-Y167 AromaticContact CD2-CE1 3.59Å; H38-Y167 AromaticContact NE2-CE1 3.29Å; H38-Y167 VanDerWaalsContact NE2-CE1 3.29Å; H38-Y167 WeakPolarHBondContact NE2-CE1 3.28Å; H38-Y167 AromaticContact NE2-CZ 3.45Å; H38-Y167 PolarHBondContact NE2-OH 3.18Å
39N98.8Very high98.2Very high38 Ų3850.4 Ų50.420%0.20327%0.267CS..Hα-helixtrans-72.4-32-177.3-73.4-27.7000112.4L35 T36 L37 R42 Q43 P61 L62L35-N39 WeakPolarHBondContact O-CB 3.41Å; L35-N39 PolarHBondContact O-N 3.42Å; L35-N39 VanDerWaalsContact O-N 3.08Å; L35-N39 PolarHBondContact O-ND2 2.88Å; T36-N39 CarbonylContact O-C 3.37Å; T36-N39 PolarHBondContact O-N 3.29Å; L37-N39 PolarHBondContact O-N 3.12Å; N39-R42 PolarHBondContact O-N 3.36Å; N39-Q43 VanDerWaalsContact O-CB 3.28Å; N39-Q43 WeakPolarHBondContact O-CB 3.31Å; N39-Q43 PolarHBondContact O-N 2.93Å; N39-P61 HydrophobicContact CB-CB 4.43Å; N39-P61 WeakPolarHBondContact OD1-CA 3.35Å; N39-P61 WeakPolarHBondContact OD1-CB 3.34Å; N39-L62 PolarHBondContact ND2-O 2.77Å; N39-L62 PolarHBondContact OD1-N 2.75Å
40E98.6Very high98.2Very high114 Ų11447.9 Ų47.953%0.53324%0.244SC..Hα-helixtrans-65.2-44.3170.5-73.7178.2165.200111.6T36 L37 R42 Q43 A44T36-E40 HydrophobicContact CG2-CG 4.14Å; T36-E40 WeakPolarHBondContact O-CB 3.35Å; T36-E40 WeakPolarHBondContact O-CG 3.41Å; T36-E40 PolarHBondContact O-N 2.77Å; L37-E40 PolarHBondContact O-N 2.9Å; E40-R42 VanDerWaalsContact C-N 3.34Å; E40-R42 PolarHBondContact O-N 3.16Å; E40-Q43 CarbonylContact O-C 3.57Å; E40-Q43 PolarHBondContact O-N 3.05Å; E40-A44 WeakPolarHBondContact O-CB 3.44Å; E40-A44 PolarHBondContact O-N 2.99Å
41A98.7Very high98.1Very high3 Ų354.8 Ų54.83%0.02527%0.274CS..Hα-helixtrans-60.9-42.3175.100000112.2L37 H38 A44 V45 F111 L115L37-A41 WeakPolarHBondContact O-CB 3.46Å; L37-A41 PolarHBondContact O-N 2.62Å; H38-A41 PolarHBondContact O-N 3.42Å; A41-A44 WeakPolarHBondContact O-CB 3.18Å; A41-A44 PolarHBondContact O-N 2.97Å; A41-V45 PolarHBondContact O-N 3.15Å; A41-F111 HydrophobicContact CB-CE1 4.2Å; A41-F111 HydrophobicContact CB-CZ 4.03Å; A41-L115 HydrophobicContact CB-CD1 3.92Å
42R98.7Very high98Very high3 Ų355 Ų551%0.01129%0.293CS..Hα-helixtrans-68.3-34.8176-67.5171.373.287.9-7.9111.9H38 N39 E40 V45 R46 I59 K60 L62 L139 W141 T144H38-R42 VanDerWaalsContact O-CG 3.3Å; H38-R42 WeakPolarHBondContact O-CG 3.44Å; H38-R42 PolarHBondContact O-N 3.22Å; N39-R42 PolarHBondContact O-N 3.36Å; E40-R42 VanDerWaalsContact C-N 3.34Å; E40-R42 PolarHBondContact O-N 3.16Å; R42-V45 WeakPolarHBondContact O-CG2 3.49Å; R42-R46 WeakPolarHBondContact O-CG 3.38Å; R42-R46 PolarHBondContact O-N 2.9Å; R42-I59 HydrophobicContact CB-CD1 4.1Å; R42-I59 HydrophobicContact CB-CG1 4.36Å; R42-I59 HydrophobicContact CG-CD1 3.9Å; R42-I59 HydrophobicContact CG-CG1 4.39Å; R42-I59 VanDerWaalsContact NH2-CG1 3.26Å; R42-K60 PolarHBondContact NE-O 3.3Å; R42-K60 PolarHBondContact NH2-O 3.43Å; R42-L62 VanDerWaalsContact CZ-CD2 3.5Å; R42-L139 WeakPolarHBondContact CG-O 3.2Å; R42-L139 PolarHBondContact NH1-O 3.45Å; R42-W141 PolarHBondContact NH1-O 3.4Å; R42-T144 PolarHBondContact NH2-O 2.78Å
43Q98.3Very high97.9Very high76 Ų7651.2 Ų51.236%0.35527%0.272SS..Hα-helixtrans-70.1-34.5172.9-171.160.543.600111.7N39 E40 V45 R46 N47N39-Q43 VanDerWaalsContact O-CB 3.28Å; N39-Q43 WeakPolarHBondContact O-CB 3.31Å; N39-Q43 PolarHBondContact O-N 2.93Å; E40-Q43 CarbonylContact O-C 3.57Å; E40-Q43 PolarHBondContact O-N 3.05Å; Q43-V45 PolarHBondContact O-N 3.24Å; Q43-R46 WeakPolarHBondContact O-CB 3.26Å; Q43-R46 PolarHBondContact O-N 2.89Å; Q43-R46 VanDerWaalsContact O-N 3.11Å; Q43-N47 PolarHBondContact NE2-ND2 2.92Å; Q43-N47 PolarHBondContact NE2-OD1 3.03Å; Q43-N47 WeakPolarHBondContact O-CB 3.38Å; Q43-N47 VanDerWaalsContact O-CG 3.29Å; Q43-N47 PolarHBondContact O-N 3.37Å
44A98.2Very high97.8Very high12 Ų1248.9 Ų48.910%0.09926%0.263CS..Hα-helixtrans-61.9-41.6178.400000112.3E40 A41 R46 N47 G48 Q49 L50E40-A44 WeakPolarHBondContact O-CB 3.44Å; E40-A44 PolarHBondContact O-N 2.99Å; A41-A44 WeakPolarHBondContact O-CB 3.18Å; A41-A44 PolarHBondContact O-N 2.97Å; A44-R46 VanDerWaalsContact C-N 3.35Å; A44-N47 PolarHBondContact O-N 3.04Å; A44-G48 PolarHBondContact O-N 3.17Å; A44-G48 VanDerWaalsContact O-N 3.15Å; A44-Q49 HydrophobicContact CB-CB 4.12Å; A44-Q49 PolarHBondContact O-N 3.21Å; A44-L50 HydrophobicContact CB-CD2 4.09Å; A44-L50 HydrophobicContact CB-CG 4.13Å
45V97.8Very high97.8Very high1 Ų152.6 Ų52.61%0.00628%0.282CS..Hα-helixtrans-68.8-30.7173.6-65.80000112.9A41 R42 Q43 N47 G48 L50 I55 A56 I59 V140 Y179A41-V45 PolarHBondContact O-N 3.15Å; R42-V45 WeakPolarHBondContact O-CG2 3.49Å; Q43-V45 PolarHBondContact O-N 3.24Å; V45-N47 VanDerWaalsContact C-N 3.32Å; V45-G48 PolarHBondContact O-N 3.43Å; V45-L50 HydrophobicContact CG1-CD1 3.6Å; V45-L50 HydrophobicContact CG1-CG 4.21Å; V45-I55 WeakPolarHBondContact O-CA 3.49Å; V45-A56 HydrophobicContact CB-CB 4.29Å; V45-A56 HydrophobicContact CG2-CB 3.96Å; V45-A56 PolarHBondContact O-N 2.88Å; V45-I59 HydrophobicContact CG2-CD1 4.04Å; V45-I59 HydrophobicContact CG2-CG2 4.11Å; V45-V140 HydrophobicContact CG1-CB 4.45Å; V45-V140 HydrophobicContact CG1-CG1 3.9Å; V45-V140 HydrophobicContact CG2-CB 4.38Å; V45-V140 HydrophobicContact CG2-CG1 4.13Å; V45-Y179 HydrophobicContact CB-CE1 4.28Å; V45-Y179 HydrophobicContact CG1-CE1 4.25Å; V45-Y179 HydrophobicContact CG2-CE1 4.41Å
46R97.2Very high97.7Very high100 Ų10051 Ų5138%0.37727%0.274SS..Hα-helixtrans-68.6-33.2172.6-67.5-17875.3-173.6-1.1112.9R42 Q43 A44 G48 I55 A56 I59R42-R46 WeakPolarHBondContact O-CG 3.38Å; R42-R46 PolarHBondContact O-N 2.9Å; Q43-R46 WeakPolarHBondContact O-CB 3.26Å; Q43-R46 PolarHBondContact O-N 2.89Å; Q43-R46 VanDerWaalsContact O-N 3.11Å; A44-R46 VanDerWaalsContact C-N 3.35Å; R46-G48 VanDerWaalsContact C-N 3.33Å; R46-I55 WeakPolarHBondContact O-CG2 3.44Å; R46-A56 HydrophobicContact CG-CB 4.23Å; R46-I59 WeakPolarHBondContact CD-O 3.25Å; R46-I59 HydrophobicContact CG-CG2 3.19Å
47N97.1Very high97.6Very high83 Ų8350.9 Ų50.944%0.44427%0.273SS..THydrogen-bonded Turntrans-89.1-0.9-178-68.1-12.5000112.8Q43 A44 V45 Q49Q43-N47 PolarHBondContact NE2-ND2 2.92Å; Q43-N47 PolarHBondContact NE2-OD1 3.03Å; Q43-N47 WeakPolarHBondContact O-CB 3.38Å; Q43-N47 VanDerWaalsContact O-CG 3.29Å; Q43-N47 PolarHBondContact O-N 3.37Å; A44-N47 PolarHBondContact O-N 3.04Å; V45-N47 VanDerWaalsContact C-N 3.32Å; N47-Q49 VanDerWaalsContact C-N 3.29Å; N47-Q49 HydrophobicContact CB-CG 3.69Å; N47-Q49 PolarHBondContact ND2-OE1 2.81Å; N47-Q49 PolarHBondContact O-N 3.41Å
48G96.7Very high97.4Very high38 Ų3851 Ų5139%0.39228%0.277SS..THydrogen-bonded Turntrans65.829.6-175.700000113.6A44 V45 R46A44-G48 PolarHBondContact O-N 3.17Å; A44-G48 VanDerWaalsContact O-N 3.15Å; V45-G48 PolarHBondContact O-N 3.43Å; R46-G48 VanDerWaalsContact C-N 3.33Å
49Q97.7Very high97.3Very high129 Ų12951.1 Ų51.160%0.60328%0.277SS*.  trans-87.6-12.6-174.8-69.1172.5-47.600113.5A44 N47A44-Q49 HydrophobicContact CB-CB 4.12Å; A44-Q49 PolarHBondContact O-N 3.21Å; N47-Q49 VanDerWaalsContact C-N 3.29Å; N47-Q49 HydrophobicContact CB-CG 3.69Å; N47-Q49 PolarHBondContact ND2-OE1 2.81Å; N47-Q49 PolarHBondContact O-N 3.41Å
50L97.1Very high97.2Very high15 Ų1556.7 Ų56.78%0.07930%0.299CS..SBendtrans-95.6106.8174.9-57.6-169.1000109.7A44 V45 G52 Q53 L115 Y118 Y136A44-L50 HydrophobicContact CB-CD2 4.09Å; A44-L50 HydrophobicContact CB-CG 4.13Å; V45-L50 HydrophobicContact CG1-CD1 3.6Å; V45-L50 HydrophobicContact CG1-CG 4.21Å; L50-G52 PolarHBondContact O-N 3.27Å; L50-Q53 HydrophobicContact CB-CB 4.15Å; L50-Q53 HydrophobicContact CB-CG 4.13Å; L50-Q53 PolarHBondContact O-N 2.79Å; L50-Q53 VanDerWaalsContact O-N 3.07Å; L50-L115 HydrophobicContact CD1-CD1 4Å; L50-Y118 HydrophobicContact CB-CD2 4.06Å; L50-Y118 HydrophobicContact CB-CE2 4.28Å; L50-Y118 HydrophobicContact CB-CG 4.33Å; L50-Y118 HydrophobicContact CD1-CD1 4.29Å; L50-Y118 HydrophobicContact CD1-CG 4.18Å; L50-Y118 HydrophobicContact CD2-CD1 4.25Å; L50-Y118 HydrophobicContact CD2-CE1 4.18Å; L50-Y136 HydrophobicContact CD1-CE2 3.73Å
51F96.1Very high97.2Very high186 Ų18655.6 Ų55.682%0.81630%0.302SS*.THydrogen-bonded Turntrans-56.1132.9-177.9-179.3-98.1000111.7Q53 Y118F51-Q53 VanDerWaalsContact C-N 3.27Å; F51-Q53 PolarHBondContact O-N 3.25Å; F51-Y118 WeakPolarHBondContact O-CE2 3.2Å
52G95.5Very high97.2Very high61 Ų6155.8 Ų55.863%0.62930%0.303SS*.THydrogen-bonded Turntrans82.8-6.2-178.600000115.1L50L50-G52 PolarHBondContact O-N 3.27Å
53Q97.1Very high97.2Very high18 Ų1861.8 Ų61.88%0.08433%0.329CS..SBendtrans-103136.1175.6-58.1-58.9-33.900110.6L50 F51 Y118 Y121 Y136L50-Q53 HydrophobicContact CB-CB 4.15Å; L50-Q53 HydrophobicContact CB-CG 4.13Å; L50-Q53 PolarHBondContact O-N 2.79Å; L50-Q53 VanDerWaalsContact O-N 3.07Å; F51-Q53 VanDerWaalsContact C-N 3.27Å; F51-Q53 PolarHBondContact O-N 3.25Å; Q53-Y118 HydrophobicContact CG-CD2 4.21Å; Q53-Y118 PolarHBondContact NE2-O 3.49Å; Q53-Y121 PolarHBondContact NE2-O 3.09Å; Q53-Y136 WeakPolarHBondContact CG-OH 3.44Å
54P97.3Very high97.2Very high18 Ų1860.3 Ų60.312%0.11732%0.32CS..PPolyproline II helixtrans-72.3157.8178.429.7-33.9000111.6A56 F123 Y179 T181P54-A56 PolarHBondContact O-N 2.92Å; P54-F123 HydrophobicContact CG-CB 3.97Å; P54-F123 HydrophobicContact CG-CD1 3.43Å; P54-F123 VanDerWaalsContact CG-CD1 3.43Å; P54-F123 HydrophobicContact CG-CD2 3.57Å; P54-F123 HydrophobicContact CG-CE1 3.73Å; P54-F123 HydrophobicContact CG-CE2 3.87Å; P54-F123 HydrophobicContact CG-CG 3.36Å; P54-F123 HydrophobicContact CG-CZ 3.95Å; P54-Y179 HydrophobicContact CG-CE2 4.23Å; P54-Y179 VanDerWaalsContact O-CE2 3.3Å; P54-Y179 WeakPolarHBondContact O-CE2 3.33Å; P54-Y179 PolarHBondContact O-OH 3.5Å; P54-T181 HydrophobicContact CB-CG2 3.62Å; P54-T181 HydrophobicContact CG-CG2 3.47Å; P54-T181 VanDerWaalsContact CG-CG2 3.47Å
55I97.6Very high97.3Very high77 Ų7760.8 Ų60.840%0.39532%0.321SS..PPolyproline II helixtrans-66.1127.6178.2-68.6171.1000110.3V45 R46 T181V45-I55 WeakPolarHBondContact O-CA 3.49Å; R46-I55 WeakPolarHBondContact O-CG2 3.44Å; I55-T181 WeakPolarHBondContact O-CA 3.44Å
56A97.5Very high97.3Very high3 Ų365.4 Ų65.43%0.02535%0.349CS..BIsolated β-bridgetrans-80.7128.4172.500000111.2V45 R46 P54 I59 Y179 R180V45-A56 HydrophobicContact CB-CB 4.29Å; V45-A56 HydrophobicContact CG2-CB 3.96Å; V45-A56 PolarHBondContact O-N 2.88Å; R46-A56 HydrophobicContact CG-CB 4.23Å; P54-A56 PolarHBondContact O-N 2.92Å; A56-I59 HydrophobicContact CB-CB 4.14Å; A56-I59 HydrophobicContact CB-CG2 3.56Å; A56-Y179 HydrophobicContact CB-CD1 4.42Å; A56-Y179 HydrophobicContact CB-CD2 3.42Å; A56-Y179 VanDerWaalsContact CB-CD2 3.42Å; A56-Y179 HydrophobicContact CB-CE2 3.68Å; A56-Y179 HydrophobicContact CB-CG 3.82Å; A56-R180 WeakPolarHBondContact CA-O 3.45Å
57V96Very high97.3Very high65 Ų6564 Ų6439%0.39435%0.347SS..SBendtrans-88.3-25.9-176.5-64.70000114.4R180 T182V57-R180 HydrophobicContact CG2-CB 3.7Å; V57-R180 WeakPolarHBondContact CG2-O 3.34Å; V57-R180 PolarHBondContact N-O 2.82Å; V57-T182 HydrophobicContact CG1-CG2 3.3Å
58S94.1Very high97.4Very high32 Ų3260 Ų6022%0.22433%0.325CS..SBendtrans-141.59.7-169.350.30000116.2K60 E142 R180S58-K60 PolarHBondContact O-N 2.89Å; S58-E142 WeakPolarHBondContact CB-OE1 3.26Å; S58-E142 PolarHBondContact OG-OE1 2.85Å; S58-R180 PolarHBondContact OG-NE 2.82Å; S58-R180 VanDerWaalsContact OG-NE 3.15Å; S58-R180 PolarHBondContact OG-NH2 3.15Å
59I96.8Very high97.5Very high2 Ų259.5 Ų59.51%0.0131%0.313CS..PPolyproline II helixtrans-62.5129.4176.3-166171.7000110.4R42 V45 R46 A56 V140 E142R42-I59 HydrophobicContact CB-CD1 4.1Å; R42-I59 HydrophobicContact CB-CG1 4.36Å; R42-I59 HydrophobicContact CG-CD1 3.9Å; R42-I59 HydrophobicContact CG-CG1 4.39Å; R42-I59 VanDerWaalsContact NH2-CG1 3.26Å; V45-I59 HydrophobicContact CG2-CD1 4.04Å; V45-I59 HydrophobicContact CG2-CG2 4.11Å; R46-I59 WeakPolarHBondContact CD-O 3.25Å; R46-I59 HydrophobicContact CG-CG2 3.19Å; A56-I59 HydrophobicContact CB-CB 4.14Å; A56-I59 HydrophobicContact CB-CG2 3.56Å; I59-V140 HydrophobicContact CD1-CB 4.01Å; I59-V140 VanDerWaalsContact CD1-O 3.23Å; I59-V140 WeakPolarHBondContact CD1-O 3.43Å; I59-E142 PolarHBondContact N-OE1 3.32Å
60K97.5Very high97.5Very high154 Ų15458.7 Ų58.767%0.6730%0.304SS*.PPolyproline II helixtrans-102.9153.2-174.8-65.5-179.2-177.7175.80111.2R42 S58R42-K60 PolarHBondContact NE-O 3.3Å; R42-K60 PolarHBondContact NH2-O 3.43Å; S58-K60 PolarHBondContact O-N 2.89Å
61P98.5Very high97.6Very high91 Ų9160 Ų6059%0.59131%0.31SS*.PPolyproline II helixtrans-59.1146169.427.4-34.9000111N39N39-P61 HydrophobicContact CB-CB 4.43Å; N39-P61 WeakPolarHBondContact OD1-CA 3.35Å; N39-P61 WeakPolarHBondContact OD1-CB 3.34Å
62L98.8Very high97.7Very high8 Ų851.2 Ų51.24%0.04227%0.271CS..PPolyproline II helixtrans-76.8154.6171.4-54.7-176000110.1L35 H38 N39 R42 T144 T145 V147 Y167L35-L62 HydrophobicContact CD1-CB 4.42Å; H38-L62 HydrophobicContact CB-CD1 4.19Å; N39-L62 PolarHBondContact ND2-O 2.77Å; N39-L62 PolarHBondContact OD1-N 2.75Å; R42-L62 VanDerWaalsContact CZ-CD2 3.5Å; L62-T144 HydrophobicContact CD1-CG2 4.45Å; L62-T144 HydrophobicContact CD2-CG2 3.92Å; L62-T144 WeakPolarHBondContact CD2-O 3.03Å; L62-T145 WeakPolarHBondContact CA-O 3.16Å; L62-V147 HydrophobicContact CB-CG1 4.07Å; L62-V147 HydrophobicContact CD1-CB 3.95Å; L62-V147 HydrophobicContact CD1-CG1 4.04Å; L62-Y167 HydrophobicContact CD1-CD1 4.49Å
63K98.7Very high97.8Very high129 Ų12949.3 Ų49.356%0.56125%0.246SC*.EExtended strand (participates in β ladder)trans-108.2154166.468.8-173.1-178.9179.80110.3T145 D146 V147K63-T145 PolarHBondContact N-O 3.28Å; K63-D146 WeakPolarHBondContact CE-OD1 3.5Å; K63-D146 WeakPolarHBondContact CE-OD2 3.28Å; K63-D146 IonicContact NZ-OD1 3.81Å; K63-D146 IonicContact NZ-OD2 3.79Å; K63-D146 WeakPolarHBondContact O-CA 3.21Å; K63-V147 PolarHBondContact O-N 3.39Å
64W98.8Very high97.9Very high45 Ų4552.3 Ų52.317%0.1726%0.261CS..EExtended strand (participates in β ladder)trans-75.9140.4175.5-165.3-92.4000111.6L26 R31 L34 L35 E69 V147 C149L26-W64 HydrophobicContact CD2-CZ2 4.33Å; R31-W64 HydrophobicContact CB-CH2 4.46Å; R31-W64 HydrophobicContact CB-CZ2 4.43Å; R31-W64 HydrophobicContact CG-CD2 3.6Å; R31-W64 VanDerWaalsContact CG-CE2 3.43Å; R31-W64 HydrophobicContact CG-CE3 3.9Å; R31-W64 HydrophobicContact CG-CG 4.13Å; R31-W64 HydrophobicContact CG-CH2 3.82Å; R31-W64 HydrophobicContact CG-CZ2 3.57Å; R31-W64 HydrophobicContact CG-CZ3 4Å; L34-W64 HydrophobicContact CB-CH2 4.48Å; L34-W64 HydrophobicContact CB-CZ3 4.1Å; L35-W64 HydrophobicContact CB-CE3 4.13Å; L35-W64 HydrophobicContact CD2-CB 4.3Å; W64-E69 HydrophobicContact CZ2-CB 3.87Å; W64-E69 HydrophobicContact CZ2-CG 4.17Å; W64-E69 VanDerWaalsContact CZ2-OE2 3.29Å; W64-E69 WeakPolarHBondContact CZ2-OE2 3.35Å; W64-E69 PolarHBondContact NE1-OE2 3.41Å; W64-V147 CarbonylContact C-O 3.56Å; W64-V147 VanDerWaalsContact CA-O 3.28Å; W64-V147 WeakPolarHBondContact CA-O 3.34Å; W64-V147 HydrophobicContact CE3-CG1 4.2Å; W64-C149 HydrophobicContact CH2-CB 3.69Å; W64-C149 HydrophobicContact CZ2-CB 4.44Å; W64-C149 VanDerWaalsContact CZ2-N 3.29Å; W64-C149 HydrophobicContact CZ3-CB 4.42Å
65N98.7Very high97.9Very high22 Ų2251.5 Ų51.512%0.11826%0.256CS..  trans-127.5117.5176.5-173.7-56.3000110.8E67 L68 E69 D146 V147N65-E67 PolarHBondContact O-N 2.79Å; N65-E67 PolarHBondContact OD1-N 3.48Å; N65-L68 HydrophobicContact CB-CB 4.16Å; N65-L68 HydrophobicContact CB-CD1 3.94Å; N65-L68 HydrophobicContact CB-CG 3.98Å; N65-L68 PolarHBondContact O-N 2.97Å; N65-L68 PolarHBondContact OD1-N 3.37Å; N65-L68 VanDerWaalsContact OD1-N 3.16Å; N65-E69 PolarHBondContact O-N 3.13Å; N65-D146 HydrophobicContact CB-CB 3.95Å; N65-D146 PolarHBondContact ND2-OD1 3.3Å; N65-D146 VanDerWaalsContact ND2-OD1 3.09Å; N65-V147 PolarHBondContact N-O 2.97Å
66V98.1Very high97.9Very high98 Ų9847.8 Ų47.859%0.59424%0.237SC*.Hα-helixtrans-69.8-28.3-173.5-64.20000113.7R70V66-R70 WeakPolarHBondContact O-CB 3.45Å; V66-R70 PolarHBondContact O-N 3.26Å
67E98.3Very high97.8Very high69 Ų6950.6 Ų50.632%0.32225%0.251SS..Hα-helixtrans-74.2-39175-74.7-60136.200111.1N65 E69 R70 K71 I91N65-E67 PolarHBondContact O-N 2.79Å; N65-E67 PolarHBondContact OD1-N 3.48Å; E67-E69 VanDerWaalsContact C-N 3.34Å; E67-R70 PolarHBondContact O-N 3.05Å; E67-R70 IonicContact OE1-NE 2.99Å; E67-R70 IonicContact OE2-CZ 2.84Å; E67-R70 IonicContact OE2-NE 3.45Å; E67-R70 PolarHBondContact OE2-NE 2.96Å; E67-R70 IonicContact OE2-NH2 3.51Å; E67-R70 PolarHBondContact OE2-NH2 3.34Å; E67-K71 WeakPolarHBondContact O-CG 3.44Å; E67-K71 PolarHBondContact O-N 2.83Å; E67-I91 HydrophobicContact CB-CB 4.2Å; E67-I91 HydrophobicContact CB-CD1 3.93Å; E67-I91 HydrophobicContact CB-CG2 3.81Å
68L98.8Very high97.8Very high0 Ų052 Ų520%025%0.254CS..Hα-helixtrans-61.1-43.3172.2-67.2-175.8000111.5N65 K71 A72 I91 F94 V97 D146 N166N65-L68 HydrophobicContact CB-CB 4.16Å; N65-L68 HydrophobicContact CB-CD1 3.94Å; N65-L68 HydrophobicContact CB-CG 3.98Å; N65-L68 PolarHBondContact O-N 2.97Å; N65-L68 PolarHBondContact OD1-N 3.37Å; N65-L68 VanDerWaalsContact OD1-N 3.16Å; L68-K71 PolarHBondContact O-N 2.71Å; L68-A72 WeakPolarHBondContact O-CB 3.4Å; L68-A72 PolarHBondContact O-N 2.92Å; L68-I91 HydrophobicContact CD2-CD1 3.75Å; L68-I91 HydrophobicContact CD2-CG1 4.01Å; L68-I91 HydrophobicContact CD2-CG2 4.08Å; L68-I91 HydrophobicContact CG-CD1 3.87Å; L68-F94 HydrophobicContact CD1-CD2 4.33Å; L68-F94 HydrophobicContact CD1-CE2 4.32Å; L68-F94 HydrophobicContact CD2-CD2 4.3Å; L68-V97 HydrophobicContact CD2-CG1 3.87Å; L68-V97 HydrophobicContact CD2-CG2 3.87Å; L68-D146 HydrophobicContact CD1-CB 3.89Å; L68-N166 HydrophobicContact CB-CB 4.06Å; L68-N166 HydrophobicContact CD2-CB 4.21Å; L68-N166 PolarHBondContact O-ND2 3.15Å
69E98.6Very high97.8Very high27 Ų2751.9 Ų51.913%0.12625%0.253CS..Hα-helixtrans-57.4-52.1173.5158.9176.1171.100110.9L26 R31 W64 N65 E67 K71 A72 Q73 C149L26-E69 HydrophobicContact CD2-CG 3.95Å; L26-E69 VanDerWaalsContact CD2-OE1 3.31Å; L26-E69 WeakPolarHBondContact CD2-OE1 3.22Å; R31-E69 IonicContact CZ-OE1 2.9Å; R31-E69 IonicContact CZ-OE2 3.65Å; R31-E69 IonicContact NE-OE1 2.74Å; R31-E69 IonicContact NE-OE2 2.64Å; R31-E69 PolarHBondContact NE-OE2 2.9Å; R31-E69 IonicContact NH2-OE1 2.88Å; R31-E69 PolarHBondContact NH2-OE1 3.25Å; R31-E69 IonicContact NH2-OE2 3.75Å; R31-E69 PolarHBondContact NH2-OE2 3.02Å; W64-E69 HydrophobicContact CZ2-CB 3.87Å; W64-E69 HydrophobicContact CZ2-CG 4.17Å; W64-E69 VanDerWaalsContact CZ2-OE2 3.29Å; W64-E69 WeakPolarHBondContact CZ2-OE2 3.35Å; W64-E69 PolarHBondContact NE1-OE2 3.41Å; N65-E69 PolarHBondContact O-N 3.13Å; E67-E69 VanDerWaalsContact C-N 3.34Å; E69-K71 VanDerWaalsContact C-N 3.26Å; E69-K71 PolarHBondContact O-N 2.95Å; E69-A72 CarbonylContact O-C 3.42Å; E69-A72 WeakPolarHBondContact O-CA 3.49Å; E69-A72 WeakPolarHBondContact O-CB 3.47Å; E69-A72 PolarHBondContact O-N 3.32Å; E69-Q73 WeakPolarHBondContact O-CB 3.49Å; E69-Q73 PolarHBondContact O-N 3.32Å; E69-C149 VanDerWaalsContact CG-O 3.32Å; E69-C149 WeakPolarHBondContact CG-O 3.33Å
70R98.1Very high97.7Very high113 Ų11356 Ų5643%0.42627%0.268SS..Hα-helixtrans-57.3-42-178.5-172.1-171.664.576.1-2.1111.6V66 E67 I74V66-R70 WeakPolarHBondContact O-CB 3.45Å; V66-R70 PolarHBondContact O-N 3.26Å; E67-R70 PolarHBondContact O-N 3.05Å; E67-R70 IonicContact OE1-NE 2.99Å; E67-R70 IonicContact OE2-CZ 2.84Å; E67-R70 IonicContact OE2-NE 3.45Å; E67-R70 PolarHBondContact OE2-NE 2.96Å; E67-R70 IonicContact OE2-NH2 3.51Å; E67-R70 PolarHBondContact OE2-NH2 3.34Å; R70-I74 WeakPolarHBondContact O-CG1 3.45Å; R70-I74 PolarHBondContact O-N 2.97Å
71K98.4Very high97.6Very high43 Ų4352.9 Ų52.919%0.18726%0.262CS..Hα-helixtrans-66.1-41.9174.9-67.5-60.6-157.2152.60112.3E67 L68 E69 Q73 I74 L75 D88 Q90 I91E67-K71 WeakPolarHBondContact O-CG 3.44Å; E67-K71 PolarHBondContact O-N 2.83Å; L68-K71 PolarHBondContact O-N 2.71Å; E69-K71 VanDerWaalsContact C-N 3.26Å; E69-K71 PolarHBondContact O-N 2.95Å; K71-Q73 VanDerWaalsContact C-N 3.31Å; K71-Q73 PolarHBondContact O-N 2.99Å; K71-I74 HydrophobicContact CD-CD1 4.44Å; K71-I74 PolarHBondContact O-N 3.1Å; K71-L75 PolarHBondContact O-N 3.38Å; K71-D88 VanDerWaalsContact CD-O 3.26Å; K71-D88 WeakPolarHBondContact CD-O 3.47Å; K71-D88 VanDerWaalsContact CE-O 3.31Å; K71-D88 WeakPolarHBondContact CE-O 3.45Å; K71-D88 PolarHBondContact NZ-O 3.25Å; K71-Q90 WeakPolarHBondContact CE-O 3.22Å; K71-I91 HydrophobicContact CG-CG2 4.02Å
72A98.7Very high97.3Very high0 Ų049.5 Ų49.50%024%0.244CC..Hα-helixtrans-64-38.8177.400000111.6L68 E69 L75 S76 G150 V164 N166L68-A72 WeakPolarHBondContact O-CB 3.4Å; L68-A72 PolarHBondContact O-N 2.92Å; E69-A72 CarbonylContact O-C 3.42Å; E69-A72 WeakPolarHBondContact O-CA 3.49Å; E69-A72 WeakPolarHBondContact O-CB 3.47Å; E69-A72 PolarHBondContact O-N 3.32Å; A72-L75 PolarHBondContact O-N 3.34Å; A72-S76 PolarHBondContact O-N 3.25Å; A72-G150 VanDerWaalsContact CB-N 3.3Å; A72-V164 HydrophobicContact CB-CB 4.05Å; A72-V164 HydrophobicContact CB-CG1 3.7Å; A72-N166 WeakPolarHBondContact CA-ND2 3.46Å; A72-N166 HydrophobicContact CB-CB 4.4Å; A72-N166 PolarHBondContact N-ND2 3.31Å; A72-N166 VanDerWaalsContact N-ND2 3.13Å
73Q98.3Very high97.3Very high22 Ų2253.6 Ų53.610%0.10326%0.263CS..Hα-helixtrans-63.5-40.4177.2-167.463.150.500111.9A24 E69 K71 L75 S76 D77 V151 T152A24-Q73 HydrophobicContact CB-CG 4.25Å; A24-Q73 VanDerWaalsContact CB-NE2 3.3Å; E69-Q73 WeakPolarHBondContact O-CB 3.49Å; E69-Q73 PolarHBondContact O-N 3.32Å; K71-Q73 VanDerWaalsContact C-N 3.31Å; K71-Q73 PolarHBondContact O-N 2.99Å; Q73-L75 PolarHBondContact O-N 3.48Å; Q73-S76 WeakPolarHBondContact CA-OG 3.46Å; Q73-S76 PolarHBondContact NE2-OG 2.82Å; Q73-S76 VanDerWaalsContact NE2-OG 3.16Å; Q73-S76 PolarHBondContact O-N 3.5Å; Q73-S76 PolarHBondContact O-OG 3.37Å; Q73-S76 VanDerWaalsContact O-OG 3.05Å; Q73-D77 PolarHBondContact NE2-OD1 3.41Å; Q73-D77 WeakPolarHBondContact O-CB 3.33Å; Q73-D77 PolarHBondContact O-N 2.93Å; Q73-V151 PolarHBondContact NE2-O 3.48Å; Q73-V151 PolarHBondContact OE1-O 3.05Å; Q73-T152 PolarHBondContact NE2-OG1 3.08Å
74I97.5Very high97.2Very high81 Ų8148.4 Ų48.442%0.41524%0.241SC..Hα-helixtrans-57.7-38.7174.4-69.8164.8000111.7R70 K71 Q78R70-I74 WeakPolarHBondContact O-CG1 3.45Å; R70-I74 PolarHBondContact O-N 2.97Å; K71-I74 HydrophobicContact CD-CD1 4.44Å; K71-I74 PolarHBondContact O-N 3.1Å; I74-Q78 WeakPolarHBondContact O-CG 3.37Å; I74-Q78 PolarHBondContact O-NE2 3.41Å; I74-Q78 VanDerWaalsContact O-NE2 3.12Å
75L97.6Very high97.2Very high0 Ų050 Ų500%026%0.255CS..Hα-helixtrans-75.1-42.9175.4177.958.8000111.6K71 A72 Q73 D77 Q78 R80 D84 V164K71-L75 PolarHBondContact O-N 3.38Å; A72-L75 PolarHBondContact O-N 3.34Å; Q73-L75 PolarHBondContact O-N 3.48Å; L75-D77 VanDerWaalsContact C-N 3.25Å; L75-D77 PolarHBondContact O-N 2.8Å; L75-Q78 WeakPolarHBondContact O-CB 3.36Å; L75-Q78 PolarHBondContact O-N 3.4Å; L75-Q78 VanDerWaalsContact O-N 3.07Å; L75-R80 VanDerWaalsContact CD1-NH2 3.26Å; L75-D84 HydrophobicContact CD1-CB 4.17Å; L75-D84 HydrophobicContact CD2-CB 4.11Å; L75-V164 HydrophobicContact CB-CG1 4.39Å; L75-V164 HydrophobicContact CB-CG2 4.12Å; L75-V164 HydrophobicContact CD2-CG1 3.95Å; L75-V164 HydrophobicContact CD2-CG2 3.95Å; L75-V164 HydrophobicContact CG-CG1 4.49Å; L75-V164 HydrophobicContact CG-CG2 3.85Å
76S97.6Very high97.1Very high0 Ų051.2 Ų51.20%026%0.262CS..Hα-helixtrans-63-36.1-178.266.20000111.6A72 Q73 Q78 C79 T152 S162A72-S76 PolarHBondContact O-N 3.25Å; Q73-S76 WeakPolarHBondContact CA-OG 3.46Å; Q73-S76 PolarHBondContact NE2-OG 2.82Å; Q73-S76 VanDerWaalsContact NE2-OG 3.16Å; Q73-S76 PolarHBondContact O-N 3.5Å; Q73-S76 PolarHBondContact O-OG 3.37Å; Q73-S76 VanDerWaalsContact O-OG 3.05Å; S76-Q78 PolarHBondContact O-N 2.82Å; S76-Q78 VanDerWaalsContact O-N 3.15Å; S76-C79 PolarHBondContact O-N 2.76Å; S76-T152 VanDerWaalsContact CB-OG1 3.28Å; S76-T152 WeakPolarHBondContact CB-OG1 3.4Å; S76-T152 WeakPolarHBondContact O-CB 2.92Å; S76-T152 PolarHBondContact O-OG1 3.32Å; S76-T152 PolarHBondContact OG-OG1 3.45Å; S76-S162 WeakPolarHBondContact O-CB 3.31Å; S76-S162 PolarHBondContact O-OG 3.38Å
77D96.3Very high97.1Very high61 Ų6149.4 Ų49.433%0.32626%0.258SS..THydrogen-bonded Turntrans-63.5-15.6176.1-69.8-16.7000113.9V22 Q73 L75 C79 T152V22-D77 HydrophobicContact CG1-CB 4.4Å; V22-D77 WeakPolarHBondContact CG1-O 3.33Å; Q73-D77 PolarHBondContact NE2-OD1 3.41Å; Q73-D77 WeakPolarHBondContact O-CB 3.33Å; Q73-D77 PolarHBondContact O-N 2.93Å; L75-D77 VanDerWaalsContact C-N 3.25Å; L75-D77 PolarHBondContact O-N 2.8Å; D77-C79 VanDerWaalsContact C-N 3.26Å; D77-C79 PolarHBondContact O-N 3.14Å; D77-T152 PolarHBondContact N-OG1 3.33Å; D77-T152 PolarHBondContact OD1-OG1 2.77Å
78Q95.2Very high97.1Very high94 Ų9450 Ų5044%0.43926%0.263SS..THydrogen-bonded Turntrans-79.1-10.9175.5-64169.131.900112.7I74 L75 S76 R80I74-Q78 WeakPolarHBondContact O-CG 3.37Å; I74-Q78 PolarHBondContact O-NE2 3.41Å; I74-Q78 VanDerWaalsContact O-NE2 3.12Å; L75-Q78 WeakPolarHBondContact O-CB 3.36Å; L75-Q78 PolarHBondContact O-N 3.4Å; L75-Q78 VanDerWaalsContact O-N 3.07Å; S76-Q78 PolarHBondContact O-N 2.82Å; S76-Q78 VanDerWaalsContact O-N 3.15Å; Q78-R80 HydrophobicContact CB-CG 4.01Å; Q78-R80 PolarHBondContact O-N 3.39Å; Q78-R80 VanDerWaalsContact O-N 3.11Å
79C95.1Very high97Very high31 Ų3151.2 Ų51.221%0.20927%0.268CS..  trans46.344.2179.3-66.30000113.5S76 D77 C154 F157S76-C79 PolarHBondContact O-N 2.76Å; D77-C79 VanDerWaalsContact C-N 3.26Å; D77-C79 PolarHBondContact O-N 3.14Å; C79-C154 WeakPolarHBondContact CA-SG 3.3Å; C79-C154 HydrophobicContact CB-CB 3.65Å; C79-C154 WeakPolarHBondContact CB-SG 3.42Å; C79-C154 WeakPolarHBondContact SG-CB 3.41Å; C79-C154 CovalentContact SG-SG 2.04Å; C79-C154 PolarHBondContact SG-SG 2.73Å; C79-F157 VanDerWaalsContact O-CD2 3.24Å; C79-F157 WeakPolarHBondContact O-CD2 3.49Å; C79-F157 WeakPolarHBondContact O-CE2 3.3Å
80R94Very high97Very high89 Ų8954 Ų5434%0.33628%0.281SS..  trans-124.9157.6-179.869.8173.8179.386.4-2.2111.7L75 Q78 H83 W101L75-R80 VanDerWaalsContact CD1-NH2 3.26Å; Q78-R80 HydrophobicContact CB-CG 4.01Å; Q78-R80 PolarHBondContact O-N 3.39Å; Q78-R80 VanDerWaalsContact O-N 3.11Å; R80-H83 PolarHBondContact NH1-O 3.15Å; R80-H83 PolarHBondContact NH2-O 2.91Å; R80-W101 WeakPolarHBondContact O-CZ2 3.13Å; R80-W101 PolarHBondContact O-NE1 3.22Å
81V95Very high97Very high87 Ų8749.2 Ų49.253%0.52726%0.263SS..SBendtrans-75.9138.8175-179.90000110.6W101 F157 Y159V81-W101 HydrophobicContact CB-CH2 4.07Å; V81-W101 HydrophobicContact CB-CZ2 4.33Å; V81-W101 HydrophobicContact CB-CZ3 4.47Å; V81-W101 HydrophobicContact CG1-CE3 4.42Å; V81-W101 HydrophobicContact CG1-CH2 3.97Å; V81-W101 HydrophobicContact CG1-CZ3 3.87Å; V81-W101 HydrophobicContact CG2-CH2 3.79Å; V81-W101 HydrophobicContact CG2-CZ2 4.23Å; V81-W101 HydrophobicContact CG2-CZ3 4.48Å; V81-F157 HydrophobicContact CG2-CE2 3.9Å; V81-F157 HydrophobicContact CG2-CZ 3.57Å; V81-Y159 HydrophobicContact CG2-CE2 4.3Å
82G93.6Very high97Very high21 Ų2153 Ų5322%0.21629%0.292CS..SBendtrans96.5-168.9165.200000114.7
83H97.2Very high96.9Very high94 Ų9458.7 Ų58.744%0.43532%0.319SS..  trans-90.1160-170.1-61.5-66000113.4R80 Q99R80-H83 PolarHBondContact NH1-O 3.15Å; R80-H83 PolarHBondContact NH2-O 2.91Å; H83-Q99 VanDerWaalsContact CB-OE1 3.27Å; H83-Q99 PolarHBondContact CE1-O 3.29Å; H83-Q99 VanDerWaalsContact CE1-O 3.27Å; H83-Q99 PolarHBondContact ND1-OE1 3.13Å
84D97.8Very high96.9Very high19 Ų1959 Ų5910%0.10232%0.32CS..  trans-90.7179.5156.361.90.2000111L75 D88 R89 Q99L75-D84 HydrophobicContact CD1-CB 4.17Å; L75-D84 HydrophobicContact CD2-CB 4.11Å; D84-D88 HydrophobicContact CB-CB 3.94Å; D84-R89 WeakPolarHBondContact OD1-CD 3.34Å; D84-R89 IonicContact OD1-NH1 3.68Å; D84-Q99 PolarHBondContact OD1-NE2 2.88Å; D84-Q99 PolarHBondContact OD1-OE1 3.28Å
85T98.2Very high96.9Very high78 Ų7863.1 Ų63.148%0.47934%0.337SS..  trans-78.7155.4176.774.70000110.5A87 D88 R89T85-A87 PolarHBondContact O-N 3.39Å; T85-A87 VanDerWaalsContact O-N 3.15Å; T85-A87 PolarHBondContact OG1-N 2.98Å; T85-D88 WeakPolarHBondContact CB-OD2 3.42Å; T85-D88 PolarHBondContact N-OD2 3.27Å; T85-D88 WeakPolarHBondContact O-CB 3.42Å; T85-D88 PolarHBondContact O-N 2.01Å; T85-D88 PolarHBondContact OG1-N 3.15Å; T85-D88 PolarHBondContact OG1-OD2 2.83Å; T85-R89 PolarHBondContact O-N 3.45Å
86N97.6Very high96.9Very high49 Ų4966.9 Ų66.926%0.26235%0.352SS..Hα-helixtrans-56.3-32.1172.8-176.975.6000112.4D88 R89 Q90 Q95 Y96 V97N86-D88 VanDerWaalsContact C-N 3.26Å; N86-D88 PolarHBondContact O-N 3.26Å; N86-R89 PolarHBondContact O-N 3.3Å; N86-Q90 WeakPolarHBondContact O-CB 3.48Å; N86-Q90 PolarHBondContact O-N 3.1Å; N86-Q95 PolarHBondContact ND2-O 2.04Å; N86-Y96 WeakPolarHBondContact OD1-CA 3.42Å; N86-Y96 WeakPolarHBondContact OD1-CD2 3.34Å; N86-V97 PolarHBondContact OD1-N 3.24Å; N86-V97 PolarHBondContact OD1-O 2.79Å
87A98Very high97Very high60 Ų6066.9 Ų66.950%0.49635%0.352SS..Hα-helixtrans-65.6-29.7177.200000112.7T85T85-A87 PolarHBondContact O-N 3.39Å; T85-A87 VanDerWaalsContact O-N 3.15Å; T85-A87 PolarHBondContact OG1-N 2.98Å
88D98.1Very high97.1Very high82 Ų8264.1 Ų64.144%0.43934%0.338SS..Hα-helixtrans-72.5-36.9177.5-61.3-49.1000111.4K71 D84 T85 N86K71-D88 VanDerWaalsContact CD-O 3.26Å; K71-D88 WeakPolarHBondContact CD-O 3.47Å; K71-D88 VanDerWaalsContact CE-O 3.31Å; K71-D88 WeakPolarHBondContact CE-O 3.45Å; K71-D88 PolarHBondContact NZ-O 3.25Å; D84-D88 HydrophobicContact CB-CB 3.94Å; T85-D88 WeakPolarHBondContact CB-OD2 3.42Å; T85-D88 PolarHBondContact N-OD2 3.27Å; T85-D88 WeakPolarHBondContact O-CB 3.42Å; T85-D88 PolarHBondContact O-N 2.01Å; T85-D88 PolarHBondContact OG1-N 3.15Å; T85-D88 PolarHBondContact OG1-OD2 2.83Å; N86-D88 VanDerWaalsContact C-N 3.26Å; N86-D88 PolarHBondContact O-N 3.26Å
89R97.3Very high97.2Very high25 Ų2560.1 Ų60.19%0.09432%0.319CS..Hα-helixtrans-101.7-9.3-173.362.2-179.4-175.1-141.511.7116.6D84 T85 N86 V97D84-R89 WeakPolarHBondContact OD1-CD 3.34Å; D84-R89 IonicContact OD1-NH1 3.68Å; T85-R89 PolarHBondContact O-N 3.45Å; N86-R89 PolarHBondContact O-N 3.3Å; R89-V97 HydrophobicContact CB-CG1 4.18Å; R89-V97 HydrophobicContact CG-CB 4Å; R89-V97 HydrophobicContact CG-CG1 3.96Å; R89-V97 PolarHBondContact NE-O 3.04Å; R89-V97 PolarHBondContact NH2-O 2.87Å
90Q97.7Very high97.4Very high86 Ų8658.7 Ų58.740%0.40231%0.309SS..  trans-61.1149.3173.667.8-177.5-13.300111.7K71 N86K71-Q90 WeakPolarHBondContact CE-O 3.22Å; N86-Q90 WeakPolarHBondContact O-CB 3.48Å; N86-Q90 PolarHBondContact O-N 3.1Å
91I98.1Very high97.6Very high12 Ų1255.8 Ų55.86%0.06230%0.298CS..BIsolated β-bridgetrans-130.8163.8176.168167.6000108.9E67 L68 K71 E93 F94E67-I91 HydrophobicContact CB-CB 4.2Å; E67-I91 HydrophobicContact CB-CD1 3.93Å; E67-I91 HydrophobicContact CB-CG2 3.81Å; L68-I91 HydrophobicContact CD2-CD1 3.75Å; L68-I91 HydrophobicContact CD2-CG1 4.01Å; L68-I91 HydrophobicContact CD2-CG2 4.08Å; L68-I91 HydrophobicContact CG-CD1 3.87Å; K71-I91 HydrophobicContact CG-CG2 4.02Å; I91-E93 HydrophobicContact CD1-CB 4.28Å; I91-E93 VanDerWaalsContact CD1-OE2 3.31Å; I91-E93 WeakPolarHBondContact CD1-OE2 3.43Å; I91-E93 HydrophobicContact CG1-CB 4.34Å; I91-E93 WeakPolarHBondContact CG1-OE2 3.43Å; I91-E93 PolarHBondContact O-N 3.23Å; I91-F94 HydrophobicContact CD1-CD2 3.64Å; I91-F94 HydrophobicContact CD1-CE2 4.1Å; I91-F94 HydrophobicContact CG1-CB 4.19Å; I91-F94 HydrophobicContact CG1-CD2 3.79Å; I91-F94 HydrophobicContact CG1-CG 4.4Å; I91-F94 PolarHBondContact N-O 2.83Å; I91-F94 CarbonylContact O-C 3.58Å; I91-F94 PolarHBondContact O-N 3.02Å; I91-F94 VanDerWaalsContact O-O 3.11Å
92P97.4Very high97.7Very high122 Ų12252 Ų5279%0.79228%0.276SS*.THydrogen-bonded Turntrans-50.9-34.3-177.3-29.237.2000114.5
93E97.8Very high97.8Very high120 Ų12051.4 Ų51.456%0.56127%0.27SS*.THydrogen-bonded Turntrans-78.3-27.1-179.4-61.978.7-17600113.7I91I91-E93 HydrophobicContact CD1-CB 4.28Å; I91-E93 VanDerWaalsContact CD1-OE2 3.31Å; I91-E93 WeakPolarHBondContact CD1-OE2 3.43Å; I91-E93 HydrophobicContact CG1-CB 4.34Å; I91-E93 WeakPolarHBondContact CG1-OE2 3.43Å; I91-E93 PolarHBondContact O-N 3.23Å
94F98.1Very high97.8Very high28 Ų2847.2 Ų47.212%0.12325%0.252CS..BIsolated β-bridgetrans-135.9106.3-171.6-54.5-58.2000111.8L68 I91 V97 D146 P169L68-F94 HydrophobicContact CD1-CD2 4.33Å; L68-F94 HydrophobicContact CD1-CE2 4.32Å; L68-F94 HydrophobicContact CD2-CD2 4.3Å; I91-F94 HydrophobicContact CD1-CD2 3.64Å; I91-F94 HydrophobicContact CD1-CE2 4.1Å; I91-F94 HydrophobicContact CG1-CB 4.19Å; I91-F94 HydrophobicContact CG1-CD2 3.79Å; I91-F94 HydrophobicContact CG1-CG 4.4Å; I91-F94 PolarHBondContact N-O 2.83Å; I91-F94 CarbonylContact O-C 3.58Å; I91-F94 PolarHBondContact O-N 3.02Å; I91-F94 VanDerWaalsContact O-O 3.11Å; F94-V97 HydrophobicContact CB-CG2 3.72Å; F94-D146 HydrophobicContact CE2-CB 3.68Å; F94-D146 HydrophobicContact CZ-CB 3.85Å; F94-D146 VanDerWaalsContact CZ-CG 3.48Å; F94-D146 WeakPolarHBondContact CZ-OD2 3.06Å; F94-P169 HydrophobicContact CD1-CB 4.23Å
95Q96.9Very high97.7Very high168 Ų16851.3 Ų51.379%0.78528%0.277SS*.SBendtrans-69.5-34.1175.9-68.4-168.4-33.600113.1N86N86-Q95 PolarHBondContact ND2-O 2.04Å
96Y98.1Very high97.6Very high79 Ų7950.3 Ų50.331%0.3127%0.269SS..SBendtrans-114.8121.1172.7177.9-107.9000109.1N86 G170 G171 Y173N86-Y96 WeakPolarHBondContact OD1-CA 3.42Å; N86-Y96 WeakPolarHBondContact OD1-CD2 3.34Å; Y96-G170 VanDerWaalsContact CE1-C 3.44Å; Y96-G170 PolarHBondContact O-N 3.42Å; Y96-G171 VanDerWaalsContact CE1-O 3.27Å; Y96-G171 WeakPolarHBondContact CE1-O 3.44Å; Y96-G171 PolarHBondContact OH-O 3.02Å; Y96-Y173 HydrophobicContact CD1-CE1 4.42Å; Y96-Y173 HydrophobicContact CD1-CE2 4.01Å; Y96-Y173 AromaticContact CD1-CZ 3.64Å; Y96-Y173 WeakPolarHBondContact CD1-OH 3.5Å; Y96-Y173 HydrophobicContact CE1-CE1 4.48Å; Y96-Y173 HydrophobicContact CE1-CE2 4.07Å; Y96-Y173 AromaticContact CE1-CZ 3.92Å
97V98.7Very high97.6Very high0 Ų048.3 Ų48.30%026%0.259CS..  trans-118.6126.2-179.6170.30000107.7L68 N86 R89 F94 N166 Y167L68-V97 HydrophobicContact CD2-CG1 3.87Å; L68-V97 HydrophobicContact CD2-CG2 3.87Å; N86-V97 PolarHBondContact OD1-N 3.24Å; N86-V97 PolarHBondContact OD1-O 2.79Å; R89-V97 HydrophobicContact CB-CG1 4.18Å; R89-V97 HydrophobicContact CG-CB 4Å; R89-V97 HydrophobicContact CG-CG1 3.96Å; R89-V97 PolarHBondContact NE-O 3.04Å; R89-V97 PolarHBondContact NH2-O 2.87Å; F94-V97 HydrophobicContact CB-CG2 3.72Å; V97-N166 HydrophobicContact CG1-CB 3.71Å; V97-Y167 CarbonylContact C-O 3.49Å; V97-Y167 VanDerWaalsContact CA-O 3.3Å; V97-Y167 WeakPolarHBondContact CA-O 3Å
98G98.5Very high97.6Very high2 Ų250.8 Ų50.82%0.02126%0.258CS..EExtended strand (participates in β ladder)trans-77.8163.517300000110.4N166 Y167G98-N166 CarbonylContact O-C 3.59Å; G98-N166 WeakPolarHBondContact O-CA 3.38Å; G98-Y167 PolarHBondContact N-O 3.32Å; G98-Y167 PolarHBondContact O-N 3.36Å
99Q98.7Very high97.6Very high11 Ų1149.8 Ų49.85%0.05126%0.255CS..EExtended strand (participates in β ladder)trans-148.8136.8178.3-173.1174.983.300111.8H83 D84 V164 C165 N166H83-Q99 VanDerWaalsContact CB-OE1 3.27Å; H83-Q99 PolarHBondContact CE1-O 3.29Å; H83-Q99 VanDerWaalsContact CE1-O 3.27Å; H83-Q99 PolarHBondContact ND1-OE1 3.13Å; D84-Q99 PolarHBondContact OD1-NE2 2.88Å; D84-Q99 PolarHBondContact OD1-OE1 3.28Å; Q99-V164 HydrophobicContact CG-CG1 3.97Å; Q99-C165 CarbonylContact C-O 3.6Å; Q99-C165 VanDerWaalsContact CA-O 3.25Å; Q99-C165 WeakPolarHBondContact CA-O 3.28Å; Q99-N166 WeakPolarHBondContact CG-OD1 3.14Å; Q99-N166 PolarHBondContact NE2-OD1 2.82Å
100N98.6Very high97.7Very high1 Ų148.6 Ų48.61%0.00525%0.251CS..EExtended strand (participates in β ladder)trans-112.4142.4164.7-71.7-0.4000109W114 H135 V164 C165 Y167N100-W114 HydrophobicContact CB-CD2 3.86Å; N100-W114 HydrophobicContact CB-CE3 4.13Å; N100-W114 HydrophobicContact CB-CG 4.44Å; N100-W114 HydrophobicContact CB-CH2 3.96Å; N100-W114 HydrophobicContact CB-CZ2 3.68Å; N100-W114 HydrophobicContact CB-CZ3 4.18Å; N100-H135 PolarHBondContact ND2-O 2.64Å; N100-H135 WeakPolarHBondContact OD1-CA 3.4Å; N100-V164 WeakPolarHBondContact O-CA 3.33Å; N100-C165 PolarHBondContact N-O 3.38Å; N100-C165 PolarHBondContact O-N 2.78Å; N100-Y167 HydrophobicContact CB-CE2 3.77Å; N100-Y167 PolarHBondContact ND2-OH 2.7Å
101W97.9Very high97.7Very high28 Ų2844.7 Ų44.711%0.10623%0.232CC..EExtended strand (participates in β ladder)trans-130.7139.2176.7179.795.6000109.7R80 V81 G103 W114 F157 Y159 S162 I163R80-W101 WeakPolarHBondContact O-CZ2 3.13Å; R80-W101 PolarHBondContact O-NE1 3.22Å; V81-W101 HydrophobicContact CB-CH2 4.07Å; V81-W101 HydrophobicContact CB-CZ2 4.33Å; V81-W101 HydrophobicContact CB-CZ3 4.47Å; V81-W101 HydrophobicContact CG1-CE3 4.42Å; V81-W101 HydrophobicContact CG1-CH2 3.97Å; V81-W101 HydrophobicContact CG1-CZ3 3.87Å; V81-W101 HydrophobicContact CG2-CH2 3.79Å; V81-W101 HydrophobicContact CG2-CZ2 4.23Å; V81-W101 HydrophobicContact CG2-CZ3 4.48Å; W101-G103 VanDerWaalsContact CH2-N 3.3Å; W101-W114 PolarHBondContact O-NE1 2.64Å; W101-F157 AromaticContact CH2-CE1 3.92Å; W101-F157 HydrophobicContact CH2-CE1 3.92Å; W101-F157 AromaticContact CH2-CZ 3.83Å; W101-F157 HydrophobicContact CH2-CZ 3.83Å; W101-F157 AromaticContact CZ2-CE1 3.52Å; W101-F157 HydrophobicContact CZ2-CE1 3.52Å; W101-F157 AromaticContact CZ2-CZ 3.49Å; W101-F157 HydrophobicContact CZ2-CZ 3.49Å; W101-F157 VanDerWaalsContact CZ2-CZ 3.49Å; W101-Y159 HydrophobicContact CH2-CD2 4.35Å; W101-Y159 HydrophobicContact CH2-CE2 4.13Å; W101-S162 PolarHBondContact NE1-OG 3.23Å; W101-I163 CarbonylContact C-O 3.42Å; W101-I163 WeakPolarHBondContact CA-O 3.33Å
102A97.5Very high97.7Very high6 Ų648.2 Ų48.25%0.0525%0.249CC..EExtended strand (participates in β ladder)trans-143.2141.1170.900000110.5W114 I163A102-W114 HydrophobicContact CB-CZ2 3.69Å; A102-I163 HydrophobicContact CB-CB 4.48Å; A102-I163 PolarHBondContact N-O 2.9Å; A102-I163 PolarHBondContact O-N 3.2Å
103G96.6Very high97.8Very high10 Ų1047.1 Ų47.110%0.10324%0.236CC..EExtended strand (participates in β ladder)trans-95.3122.2155.200000108.9W101 Y159 L161W101-G103 VanDerWaalsContact CH2-N 3.3Å; G103-Y159 VanDerWaalsContact CA-CB 3.49Å; G103-L161 VanDerWaalsContact CA-O 3.31Å; G103-L161 WeakPolarHBondContact CA-O 3.24Å
104A96.7Very high97.8Very high6 Ų641.6 Ų41.65%0.0521%0.21CC..EExtended strand (participates in β ladder)trans-154.6163.7177.400000112.4D106 T109 Y159 L161 I163A104-D106 WeakPolarHBondContact CB-O 3.42Å; A104-D106 PolarHBondContact O-N 2.91Å; A104-T109 HydrophobicContact CB-CG2 4.2Å; A104-Y159 CarbonylContact C-O 3.57Å; A104-L161 PolarHBondContact N-O 2.73Å; A104-L161 WeakPolarHBondContact O-CA 3.42Å; A104-L161 WeakPolarHBondContact O-CB 3.48Å; A104-L161 WeakPolarHBondContact O-CG 3.06Å; A104-L161 PolarHBondContact O-N 3.01Å; A104-I163 HydrophobicContact CB-CD1 4.06Å
105T95.4Very high97.8Very high104 Ų10441.2 Ų41.264%0.63821%0.209SC*.SBendtrans-66.3-27.9178.647.80000113.2Y159T105-Y159 PolarHBondContact N-O 2.79Å
106D96.2Very high97.8Very high57 Ų5735.8 Ų35.831%0.30519%0.185SC..SBendtrans-157.1165.8-17864.281.8000109.9A104 K108 T109 G110A104-D106 WeakPolarHBondContact CB-O 3.42Å; A104-D106 PolarHBondContact O-N 2.91Å; D106-K108 VanDerWaalsContact C-N 3.32Å; D106-K108 PolarHBondContact O-N 3.33Å; D106-K108 WeakPolarHBondContact OD1-CA 3.38Å; D106-K108 WeakPolarHBondContact OD1-CB 3.46Å; D106-K108 PolarHBondContact OD1-N 3.16Å; D106-T109 PolarHBondContact O-N 2.99Å; D106-T109 PolarHBondContact OD1-N 3.05Å; D106-T109 PolarHBondContact OD1-OG1 2.9Å; D106-T109 PolarHBondContact OD2-OG1 2.88Å; D106-G110 PolarHBondContact O-N 2.81Å; D106-G110 VanDerWaalsContact O-N 3.13Å
107I97.9Very high97.8Very high8 Ų833.1 Ų33.14%0.04118%0.175CC..Hα-helixtrans-67.2-29-175.666.5-178.1000113.4M30 E33 L34 F111 V151 L161 I163M30-I107 HydrophobicContact CB-CD1 4.1Å; M30-I107 HydrophobicContact CG-CD1 4.11Å; E33-I107 HydrophobicContact CB-CD1 4.11Å; E33-I107 HydrophobicContact CG-CD1 4.04Å; E33-I107 WeakPolarHBondContact OE2-CD1 3.44Å; L34-I107 HydrophobicContact CD2-CB 4.19Å; L34-I107 HydrophobicContact CG-CD1 4.2Å; I107-F111 WeakPolarHBondContact O-CB 3.49Å; I107-F111 PolarHBondContact O-N 3.47Å; I107-V151 HydrophobicContact CG2-CG1 4.15Å; I107-V151 HydrophobicContact CG2-CG2 4.06Å; I107-L161 HydrophobicContact CG2-CD1 4.45Å; I107-I163 HydrophobicContact CG2-CD1 4.39Å; I107-I163 HydrophobicContact CG2-CG1 4.5Å
108K98.4Very high97.8Very high112 Ų11235 Ų3549%0.48718%0.183SC..Hα-helixtrans-72.8-44.7-179.9-66-178.3179.1177.30110.7E33 L37 D106 F111 Q112E33-K108 WeakPolarHBondContact OE1-CE 3.18Å; E33-K108 IonicContact OE1-NZ 3.69Å; E33-K108 PolarHBondContact OE1-NZ 3.06Å; L37-K108 HydrophobicContact CD1-CG 4.4Å; D106-K108 VanDerWaalsContact C-N 3.32Å; D106-K108 PolarHBondContact O-N 3.33Å; D106-K108 WeakPolarHBondContact OD1-CA 3.38Å; D106-K108 WeakPolarHBondContact OD1-CB 3.46Å; D106-K108 PolarHBondContact OD1-N 3.16Å; K108-F111 PolarHBondContact O-N 3.06Å; K108-Q112 VanDerWaalsContact O-CB 3.3Å; K108-Q112 WeakPolarHBondContact O-CB 3.35Å; K108-Q112 PolarHBondContact O-N 3.44Å
109T98.1Very high97.7Very high61 Ų6140.1 Ų40.137%0.37421%0.205SC..Hα-helixtrans-59.5-48.2174.7-61.10000110.3A104 D106 F111 Q112 L113A104-T109 HydrophobicContact CB-CG2 4.2Å; D106-T109 PolarHBondContact O-N 2.99Å; D106-T109 PolarHBondContact OD1-N 3.05Å; D106-T109 PolarHBondContact OD1-OG1 2.9Å; D106-T109 PolarHBondContact OD2-OG1 2.88Å; T109-F111 PolarHBondContact O-N 3.08Å; T109-Q112 PolarHBondContact O-N 3.08Å; T109-L113 WeakPolarHBondContact O-CG 3.32Å; T109-L113 PolarHBondContact O-N 2.91Å; T109-L113 VanDerWaalsContact O-N 3.1Å
110G97.9Very high97.6Very high0 Ų041 Ų410%021%0.21CC..Hα-helixtrans-60-45.8176.700000113.1D106 L113 W114D106-G110 PolarHBondContact O-N 2.81Å; D106-G110 VanDerWaalsContact O-N 3.13Å; G110-L113 WeakPolarHBondContact O-CB 3.14Å; G110-L113 PolarHBondContact O-N 3.34Å; G110-W114 PolarHBondContact O-N 3.31Å
111F98.7Very high97.5Very high4 Ų441.8 Ų41.82%0.01821%0.212CC..Hα-helixtrans-65.1-40.8177.7-171.8-84.9000112.4L37 H38 A41 I107 K108 T109 L113 W114 L115 L139L37-F111 HydrophobicContact CB-CD1 3.81Å; L37-F111 HydrophobicContact CB-CD2 3.92Å; L37-F111 HydrophobicContact CB-CE1 3.76Å; L37-F111 HydrophobicContact CB-CE2 3.87Å; L37-F111 HydrophobicContact CB-CG 3.9Å; L37-F111 HydrophobicContact CB-CZ 3.8Å; L37-F111 HydrophobicContact CD1-CB 4.02Å; L37-F111 HydrophobicContact CD1-CD1 4.33Å; L37-F111 HydrophobicContact CD1-CD2 4.44Å; L37-F111 HydrophobicContact CD1-CG 4Å; L37-F111 HydrophobicContact CD2-CD1 4.29Å; L37-F111 HydrophobicContact CG-CD1 4.37Å; L37-F111 HydrophobicContact CG-CG 4.44Å; L37-F111 WeakPolarHBondContact O-CE1 3.47Å; L37-F111 WeakPolarHBondContact O-CZ 3.08Å; H38-F111 HydrophobicContact CB-CE2 4.47Å; H38-F111 AromaticContact CD2-CE2 3.93Å; H38-F111 AromaticContact CE1-CE2 3.58Å; H38-F111 AromaticContact CG-CE2 3.77Å; H38-F111 AromaticContact ND1-CE2 3.53Å; H38-F111 AromaticContact NE2-CE2 3.82Å; A41-F111 HydrophobicContact CB-CE1 4.2Å; A41-F111 HydrophobicContact CB-CZ 4.03Å; I107-F111 WeakPolarHBondContact O-CB 3.49Å; I107-F111 PolarHBondContact O-N 3.47Å; K108-F111 PolarHBondContact O-N 3.06Å; T109-F111 PolarHBondContact O-N 3.08Å; F111-L113 VanDerWaalsContact C-N 3.3Å; F111-L113 PolarHBondContact O-N 3.36Å; F111-W114 AromaticContact CD2-CE3 3.94Å; F111-W114 HydrophobicContact CD2-CE3 3.94Å; F111-W114 HydrophobicContact CD2-CZ3 4.18Å; F111-W114 WeakPolarHBondContact O-CB 3.29Å; F111-W114 PolarHBondContact O-N 2.91Å; F111-W114 VanDerWaalsContact O-N 3.15Å; F111-L115 HydrophobicContact CE1-CB 4.39Å; F111-L115 HydrophobicContact CE1-CD2 4.48Å; F111-L115 PolarHBondContact O-N 2.88Å; F111-L139 HydrophobicContact CE1-CD1 4.4Å; F111-L139 HydrophobicContact CE2-CD1 4.27Å; F111-L139 HydrophobicContact CE2-CD2 3.67Å; F111-L139 HydrophobicContact CZ-CD1 3.95Å; F111-L139 HydrophobicContact CZ-CD2 3.99Å
112Q98.4Very high97.4Very high86 Ų8642.7 Ų42.740%0.40222%0.22SC..Hα-helixtrans-64.5-35.2179-171.362.247.300111.7K108 T109 W114 L115 D116K108-Q112 VanDerWaalsContact O-CB 3.3Å; K108-Q112 WeakPolarHBondContact O-CB 3.35Å; K108-Q112 PolarHBondContact O-N 3.44Å; T109-Q112 PolarHBondContact O-N 3.08Å; Q112-W114 VanDerWaalsContact C-N 3.32Å; Q112-W114 PolarHBondContact O-N 2.84Å; Q112-L115 PolarHBondContact O-N 3.24Å; Q112-D116 PolarHBondContact NE2-OD1 2.93Å; Q112-D116 VanDerWaalsContact O-CB 3.28Å; Q112-D116 WeakPolarHBondContact O-CB 3.3Å; Q112-D116 PolarHBondContact O-N 2.74Å
113L97.7Very high97.3Very high99 Ų9943.3 Ų43.352%0.51822%0.221SC..Hα-helixtrans-58.9-43.9172.7-70.1169.8000111.5T109 G110 F111T109-L113 WeakPolarHBondContact O-CG 3.32Å; T109-L113 PolarHBondContact O-N 2.91Å; T109-L113 VanDerWaalsContact O-N 3.1Å; G110-L113 WeakPolarHBondContact O-CB 3.14Å; G110-L113 PolarHBondContact O-N 3.34Å; F111-L113 VanDerWaalsContact C-N 3.3Å; F111-L113 PolarHBondContact O-N 3.36Å
114W98.4Very high97.1Very high4 Ų451 Ų512%0.01525%0.248CC..Hα-helixtrans-65.9-40.1174.9-61.2-26.5000112.8N100 W101 A102 G110 F111 Q112 E117 H135 Y136 L139 I163 C165N100-W114 HydrophobicContact CB-CD2 3.86Å; N100-W114 HydrophobicContact CB-CE3 4.13Å; N100-W114 HydrophobicContact CB-CG 4.44Å; N100-W114 HydrophobicContact CB-CH2 3.96Å; N100-W114 HydrophobicContact CB-CZ2 3.68Å; N100-W114 HydrophobicContact CB-CZ3 4.18Å; W101-W114 PolarHBondContact O-NE1 2.64Å; A102-W114 HydrophobicContact CB-CZ2 3.69Å; G110-W114 PolarHBondContact O-N 3.31Å; F111-W114 AromaticContact CD2-CE3 3.94Å; F111-W114 HydrophobicContact CD2-CE3 3.94Å; F111-W114 HydrophobicContact CD2-CZ3 4.18Å; F111-W114 WeakPolarHBondContact O-CB 3.29Å; F111-W114 PolarHBondContact O-N 2.91Å; F111-W114 VanDerWaalsContact O-N 3.15Å; Q112-W114 VanDerWaalsContact C-N 3.32Å; Q112-W114 PolarHBondContact O-N 2.84Å; W114-E117 WeakPolarHBondContact O-CB 3.46Å; W114-H135 HydrophobicContact CB-CB 3.64Å; W114-H135 VanDerWaalsContact CD1-CB 3.45Å; W114-H135 AromaticContact CD1-CD2 3.74Å; W114-H135 AromaticContact CD1-CG 3.36Å; W114-H135 AromaticContact CD1-ND1 3.72Å; W114-H135 HydrophobicContact CG-CB 3.67Å; W114-H135 AromaticContact NE1-CD2 3.81Å; W114-H135 AromaticContact NE1-CG 3.92Å; W114-Y136 WeakPolarHBondContact O-CA 3.31Å; W114-Y136 WeakPolarHBondContact O-CB 3.37Å; W114-Y136 PolarHBondContact O-N 3.1Å; W114-L139 HydrophobicContact CB-CD1 3.85Å; W114-L139 HydrophobicContact CE3-CD2 4.44Å; W114-I163 HydrophobicContact CH2-CG2 3.74Å; W114-I163 HydrophobicContact CZ2-CG2 4.3Å; W114-C165 HydrophobicContact CH2-CB 4.11Å; W114-C165 HydrophobicContact CZ3-CB 4.23Å
115L98.5Very high97Very high20 Ų2054.7 Ų54.711%0.10527%0.27CS..Hα-helixtrans-67.2-48.2-180-179.456.6000110.8A41 L50 F111 Q112 E117 Y118 Y136 L139A41-L115 HydrophobicContact CB-CD1 3.92Å; L50-L115 HydrophobicContact CD1-CD1 4Å; F111-L115 HydrophobicContact CE1-CB 4.39Å; F111-L115 HydrophobicContact CE1-CD2 4.48Å; F111-L115 PolarHBondContact O-N 2.88Å; Q112-L115 PolarHBondContact O-N 3.24Å; L115-E117 PolarHBondContact O-N 3.24Å; L115-Y118 WeakPolarHBondContact O-CB 3.27Å; L115-Y118 WeakPolarHBondContact O-CD1 3.44Å; L115-Y118 PolarHBondContact O-N 2.8Å; L115-Y136 HydrophobicContact CD1-CD2 4.3Å; L115-L139 HydrophobicContact CB-CD1 4.35Å
116D97.9Very high96.9Very high54 Ų5456 Ų5629%0.28926%0.263SS..Hα-helixtrans-59.6-18.8-174.9-91.5-4.1000114.7Q112 Y118 K119Q112-D116 PolarHBondContact NE2-OD1 2.93Å; Q112-D116 VanDerWaalsContact O-CB 3.28Å; Q112-D116 WeakPolarHBondContact O-CB 3.3Å; Q112-D116 PolarHBondContact O-N 2.74Å; D116-Y118 PolarHBondContact O-N 2.94Å; D116-Y118 VanDerWaalsContact O-N 3.08Å; D116-K119 WeakPolarHBondContact O-CB 3.31Å; D116-K119 WeakPolarHBondContact O-CG 3.5Å; D116-K119 PolarHBondContact O-N 3.02Å; D116-K119 VanDerWaalsContact O-N 3.08Å; D116-K119 WeakPolarHBondContact OD1-CE 3.34Å; D116-K119 IonicContact OD1-NZ 3.66Å; D116-K119 PolarHBondContact OD1-NZ 3.02Å; D116-K119 IonicContact OD2-NZ 2.73Å; D116-K119 PolarHBondContact OD2-NZ 3.18Å
117E98.1Very high96.8Very high23 Ų2356.7 Ų56.711%0.10727%0.27CS..G310 helixtrans-56.1-17.4168.2-81.2-171.4-178.300113.8W114 L115 K119 N120 Y121 Q132 C133 G134 H135 Y136W114-E117 WeakPolarHBondContact O-CB 3.46Å; L115-E117 PolarHBondContact O-N 3.24Å; E117-K119 PolarHBondContact O-N 3.23Å; E117-K119 VanDerWaalsContact O-N 3.1Å; E117-N120 WeakPolarHBondContact O-CB 3.39Å; E117-N120 PolarHBondContact O-N 3.1Å; E117-Y121 PolarHBondContact O-N 2.8Å; E117-Q132 WeakPolarHBondContact CG-O 3.49Å; E117-C133 WeakPolarHBondContact OE2-CA 3.44Å; E117-G134 PolarHBondContact OE2-N 3.17Å; E117-H135 IonicContact OE1-CE1 2.78Å; E117-H135 IonicContact OE1-CG 3.28Å; E117-H135 IonicContact OE1-ND1 3.4Å; E117-H135 PolarHBondContact OE1-ND1 2.84Å; E117-H135 WeakPolarHBondContact OE2-CA 3.34Å; E117-H135 VanDerWaalsContact OE2-CB 3.24Å; E117-H135 WeakPolarHBondContact OE2-CB 3.36Å; E117-H135 IonicContact OE2-CG 2.7Å; E117-H135 PolarHBondContact OE2-N 3.31Å; E117-H135 IonicContact OE2-ND1 3.58Å; E117-Y136 PolarHBondContact OE2-N 2.84Å
118Y97.5Very high96.6Very high40 Ų4058.6 Ų58.616%0.15728%0.283CS..G310 helixtrans-54.6-29171.483.9-100.6000112.5L50 F51 Q53 L115 D116 N120 Y121 Y136L50-Y118 HydrophobicContact CB-CD2 4.06Å; L50-Y118 HydrophobicContact CB-CE2 4.28Å; L50-Y118 HydrophobicContact CB-CG 4.33Å; L50-Y118 HydrophobicContact CD1-CD1 4.29Å; L50-Y118 HydrophobicContact CD1-CG 4.18Å; L50-Y118 HydrophobicContact CD2-CD1 4.25Å; L50-Y118 HydrophobicContact CD2-CE1 4.18Å; F51-Y118 WeakPolarHBondContact O-CE2 3.2Å; Q53-Y118 HydrophobicContact CG-CD2 4.21Å; Q53-Y118 PolarHBondContact NE2-O 3.49Å; L115-Y118 WeakPolarHBondContact O-CB 3.27Å; L115-Y118 WeakPolarHBondContact O-CD1 3.44Å; L115-Y118 PolarHBondContact O-N 2.8Å; D116-Y118 PolarHBondContact O-N 2.94Å; D116-Y118 VanDerWaalsContact O-N 3.08Å; Y118-N120 PolarHBondContact O-N 3.3Å; Y118-Y121 PolarHBondContact O-N 2.73Å; Y118-Y136 VanDerWaalsContact CB-CE2 3.48Å
119K96.9Very high96.2Very high109 Ų10961 Ų6147%0.47429%0.289SS..G310 helixtrans-68-21.4178.7-60167.1-165.6163.30111.9D116 E117D116-K119 WeakPolarHBondContact O-CB 3.31Å; D116-K119 WeakPolarHBondContact O-CG 3.5Å; D116-K119 PolarHBondContact O-N 3.02Å; D116-K119 VanDerWaalsContact O-N 3.08Å; D116-K119 WeakPolarHBondContact OD1-CE 3.34Å; D116-K119 IonicContact OD1-NZ 3.66Å; D116-K119 PolarHBondContact OD1-NZ 3.02Å; D116-K119 IonicContact OD2-NZ 2.73Å; D116-K119 PolarHBondContact OD2-NZ 3.18Å; E117-K119 PolarHBondContact O-N 3.23Å; E117-K119 VanDerWaalsContact O-N 3.1Å
120N96.6Very high95.6Very high30 Ų3065 Ų6516%0.1631%0.305CS..THydrogen-bonded Turntrans-97.5-15.6179.9-62.9-30.7000112.9E117 Y118 R129 M130 Q132E117-N120 WeakPolarHBondContact O-CB 3.39Å; E117-N120 PolarHBondContact O-N 3.1Å; Y118-N120 PolarHBondContact O-N 3.3Å; N120-R129 HydrophobicContact CB-CB 4.24Å; N120-R129 WeakPolarHBondContact O-CB 3.34Å; N120-R129 WeakPolarHBondContact O-CG 3.47Å; N120-R129 PolarHBondContact O-N 3.29Å; N120-M130 WeakPolarHBondContact OD1-CE 3.28Å; N120-Q132 WeakPolarHBondContact CB-O 3.41Å; N120-Q132 PolarHBondContact ND2-O 3Å; N120-Q132 VanDerWaalsContact ND2-O 3.14Å
121Y97Very high95.1Very high16 Ų1668 Ų686%0.06334%0.336CS..EExtended strand (participates in β ladder)trans-89.4127.2-177.4-176-116.3000112.3Q53 E117 Y118 F123 T127 C133 Y136 T137 L178Q53-Y121 PolarHBondContact NE2-O 3.09Å; E117-Y121 PolarHBondContact O-N 2.8Å; Y118-Y121 PolarHBondContact O-N 2.73Å; Y121-F123 HydrophobicContact CD1-CB 4.46Å; Y121-F123 VanDerWaalsContact CE1-CA 3.47Å; Y121-F123 HydrophobicContact CE1-CB 4.05Å; Y121-F123 HydrophobicContact CE1-CD2 4.01Å; Y121-F123 HydrophobicContact CE1-CG 4.37Å; Y121-T127 WeakPolarHBondContact CD2-O 3.49Å; Y121-C133 HydrophobicContact CD2-CB 4.4Å; Y121-C133 WeakPolarHBondContact CD2-SG 3.45Å; Y121-Y136 HydrophobicContact CD1-CD1 4.36Å; Y121-Y136 AromaticContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CG-CD1 4.36Å; Y121-Y136 HydrophobicContact CG-CE1 4.29Å; Y121-T137 HydrophobicContact CD1-CG2 4.44Å; Y121-T137 HydrophobicContact CD2-CG2 3.83Å; Y121-T137 HydrophobicContact CE1-CG2 4.48Å; Y121-T137 HydrophobicContact CE2-CG2 3.83Å; Y121-T137 HydrophobicContact CG-CG2 4.1Å; Y121-L178 HydrophobicContact CD1-CD1 3.76Å; Y121-L178 HydrophobicContact CE1-CD1 3.26Å; Y121-L178 HydrophobicContact CE1-CD2 4.26Å; Y121-L178 HydrophobicContact CE1-CG 3.62Å
122D95.4Very high94.6Very high48 Ų4873.1 Ų73.126%0.25736%0.36SS..EExtended strand (participates in β ladder)trans-98.1111.9168-177.3-59.2000109.5Y124 T125 R126 T127D122-Y124 PolarHBondContact O-N 3.46Å; D122-Y124 PolarHBondContact OD1-N 3.47Å; D122-Y124 VanDerWaalsContact OD1-N 3.16Å; D122-T125 VanDerWaalsContact CB-OG1 3.25Å; D122-T125 WeakPolarHBondContact CB-OG1 3.28Å; D122-T125 WeakPolarHBondContact OD1-CB 3.46Å; D122-T125 WeakPolarHBondContact OD1-CG2 3.25Å; D122-T125 PolarHBondContact OD1-N 3.03Å; D122-T125 PolarHBondContact OD1-OG1 3.47Å; D122-R126 VanDerWaalsContact O-CA 3.23Å; D122-R126 WeakPolarHBondContact O-CA 3.19Å; D122-R126 PolarHBondContact O-N 2.88Å; D122-T127 PolarHBondContact N-O 3.4Å; D122-T127 PolarHBondContact O-N 3.23Å
123F95.1Very high94.6Very high18 Ų1869 Ų698%0.07934%0.341CS..THydrogen-bonded Turntrans-63.5-39.7-173.7-174.7-82.8000113.8P54 Y121 L178 Y179 T181P54-F123 HydrophobicContact CG-CB 3.97Å; P54-F123 HydrophobicContact CG-CD1 3.43Å; P54-F123 VanDerWaalsContact CG-CD1 3.43Å; P54-F123 HydrophobicContact CG-CD2 3.57Å; P54-F123 HydrophobicContact CG-CE1 3.73Å; P54-F123 HydrophobicContact CG-CE2 3.87Å; P54-F123 HydrophobicContact CG-CG 3.36Å; P54-F123 HydrophobicContact CG-CZ 3.95Å; Y121-F123 HydrophobicContact CD1-CB 4.46Å; Y121-F123 VanDerWaalsContact CE1-CA 3.47Å; Y121-F123 HydrophobicContact CE1-CB 4.05Å; Y121-F123 HydrophobicContact CE1-CD2 4.01Å; Y121-F123 HydrophobicContact CE1-CG 4.37Å; F123-L178 HydrophobicContact CE2-CB 4.27Å; F123-Y179 HydrophobicContact CD2-CE1 4.45Å; F123-Y179 HydrophobicContact CD2-CE2 4.24Å; F123-Y179 HydrophobicContact CE2-CD1 4.32Å; F123-Y179 AromaticContact CE2-CD2 3.82Å; F123-Y179 HydrophobicContact CE2-CD2 3.82Å; F123-Y179 HydrophobicContact CE2-CE1 4.03Å; F123-Y179 AromaticContact CE2-CE2 3.52Å; F123-Y179 HydrophobicContact CE2-CE2 3.52Å; F123-Y179 HydrophobicContact CE2-CG 4.23Å; F123-Y179 AromaticContact CE2-CZ 3.64Å; F123-Y179 HydrophobicContact CZ-CD2 4.18Å; F123-Y179 HydrophobicContact CZ-CE2 4.11Å; F123-Y179 WeakPolarHBondContact CZ-O 2.69Å; F123-T181 HydrophobicContact CD1-CG2 4.46Å; F123-T181 HydrophobicContact CE1-CG2 3.54Å; F123-T181 HydrophobicContact CE2-CG2 4.11Å; F123-T181 HydrophobicContact CZ-CG2 3.34Å
124Y92.9Very high94.5Very high173 Ų17365.7 Ų65.768%0.67833%0.331SS*.THydrogen-bonded Turntrans-79-39.3-172.1-62.3-70.8000111.9D122D122-Y124 PolarHBondContact O-N 3.46Å; D122-Y124 PolarHBondContact OD1-N 3.47Å; D122-Y124 VanDerWaalsContact OD1-N 3.16Å
125T93.8Very high94.5Very high82 Ų8267.5 Ų67.550%0.50334%0.339SS..THydrogen-bonded Turntrans-83.8-16.8175.565.40000112.7D122 T127D122-T125 VanDerWaalsContact CB-OG1 3.25Å; D122-T125 WeakPolarHBondContact CB-OG1 3.28Å; D122-T125 WeakPolarHBondContact OD1-CB 3.46Å; D122-T125 WeakPolarHBondContact OD1-CG2 3.25Å; D122-T125 PolarHBondContact OD1-N 3.03Å; D122-T125 PolarHBondContact OD1-OG1 3.47Å; T125-T127 VanDerWaalsContact C-N 3.32Å; T125-T127 PolarHBondContact OG1-OG1 2.88Å
126R93.8Very high94.5Very high132 Ų13266.6 Ų66.650%0.49833%0.334SS..THydrogen-bonded Turntrans59.940.9-176.9-51.7174.7-167.31279.5112.2D122 G175D122-R126 VanDerWaalsContact O-CA 3.23Å; D122-R126 WeakPolarHBondContact O-CA 3.19Å; D122-R126 PolarHBondContact O-N 2.88Å; R126-G175 PolarHBondContact NH1-O 2.85Å; R126-G175 VanDerWaalsContact NH1-O 3.17Å
127T93.9Very high94.5Very high71 Ų7164.5 Ų64.544%0.43632%0.324SS..EExtended strand (participates in β ladder)trans-116.3143.7-177.461.90000111.8Y121 D122 T125Y121-T127 WeakPolarHBondContact CD2-O 3.49Å; D122-T127 PolarHBondContact N-O 3.4Å; D122-T127 PolarHBondContact O-N 3.23Å; T125-T127 VanDerWaalsContact C-N 3.32Å; T125-T127 PolarHBondContact OG1-OG1 2.88Å
128C94.1Very high94.6Very high48 Ų4863.4 Ų63.432%0.32432%0.318SS..EExtended strand (participates in β ladder)trans-94.4118168.1-53.30000109.4M130 G131 C133C128-M130 PolarHBondContact O-N 2.9Å; C128-G131 PolarHBondContact O-N 3.3Å; C128-C133 VanDerWaalsContact CA-SG 3.54Å; C128-C133 HydrophobicContact CB-CB 3.65Å; C128-C133 WeakPolarHBondContact CB-SG 3.46Å; C128-C133 WeakPolarHBondContact SG-CB 3.39Å; C128-C133 PolarHBondContact SG-N 3.5Å; C128-C133 CovalentContact SG-SG 2.01Å; C128-C133 PolarHBondContact SG-SG 3.31Å
129R90.6Very high94.6Very high163 Ų16361.5 Ų61.562%0.61531%0.311SS*.G310 helixtrans-58.9134.1162.4-62.3179.6-175.8-169.41.9108.3N120 G131 Q132N120-R129 HydrophobicContact CB-CB 4.24Å; N120-R129 WeakPolarHBondContact O-CB 3.34Å; N120-R129 WeakPolarHBondContact O-CG 3.47Å; N120-R129 PolarHBondContact O-N 3.29Å; R129-G131 PolarHBondContact O-N 3.07Å; R129-Q132 PolarHBondContact O-N 3.49Å
130M85.2Confident94.7Very high145 Ų14556.3 Ų56.371%0.71429%0.288SS*.G310 helixtrans60.810.5-177.5-48.5179.4-65.900115.2N120 C128 Q132N120-M130 WeakPolarHBondContact OD1-CE 3.28Å; C128-M130 PolarHBondContact O-N 2.9Å; M130-Q132 PolarHBondContact O-N 3.5Å
131G86.4Confident94.8Very high63 Ų6355.2 Ų55.265%0.64928%0.282SS*.G310 helixtrans70.17.7-177.700000115C128 R129C128-G131 PolarHBondContact O-N 3.3Å; R129-G131 PolarHBondContact O-N 3.07Å
132Q89.5Confident94.8Very high111 Ų11156 Ų5652%0.51929%0.286SS..  trans-111.476.2-173.3-68.4176.2-3.800110.6E117 N120 R129 M130E117-Q132 WeakPolarHBondContact CG-O 3.49Å; N120-Q132 WeakPolarHBondContact CB-O 3.41Å; N120-Q132 PolarHBondContact ND2-O 3Å; N120-Q132 VanDerWaalsContact ND2-O 3.14Å; R129-Q132 PolarHBondContact O-N 3.49Å; M130-Q132 PolarHBondContact O-N 3.5Å
133C96.7Very high94.9Very high0 Ų059 Ų590%030%0.302CS..  trans-143.71.6169.584.10000116.4E117 Y121 C128 H135 Y136 T137E117-C133 WeakPolarHBondContact OE2-CA 3.44Å; Y121-C133 HydrophobicContact CD2-CB 4.4Å; Y121-C133 WeakPolarHBondContact CD2-SG 3.45Å; C128-C133 VanDerWaalsContact CA-SG 3.54Å; C128-C133 HydrophobicContact CB-CB 3.65Å; C128-C133 WeakPolarHBondContact CB-SG 3.46Å; C128-C133 WeakPolarHBondContact SG-CB 3.39Å; C128-C133 PolarHBondContact SG-N 3.5Å; C128-C133 CovalentContact SG-SG 2.01Å; C128-C133 PolarHBondContact SG-SG 3.31Å; C133-H135 PolarHBondContact O-N 2.61Å; C133-Y136 PolarHBondContact O-N 3.22Å; C133-T137 WeakPolarHBondContact O-CG2 3.23Å; C133-T137 PolarHBondContact O-N 3.05Å; C133-T137 PolarHBondContact O-OG1 3.34Å
134G97.2Very high95.1Very high29 Ų2958.2 Ų58.230%0.29930%0.299SS..Hα-helixtrans-62.8-28.7-17400000113.8E117 T137 Q138 N172E117-G134 PolarHBondContact OE2-N 3.17Å; G134-T137 WeakPolarHBondContact CA-OG1 3.42Å; G134-T137 PolarHBondContact O-OG1 3.17Å; G134-T137 VanDerWaalsContact O-OG1 3.1Å; G134-Q138 WeakPolarHBondContact O-CB 3.49Å; G134-Q138 PolarHBondContact O-N 3.22Å; G134-N172 PolarHBondContact O-ND2 3.18Å
135H98.1Very high95.4Very high43 Ų4353.1 Ų53.120%0.19929%0.286CS..Hα-helixtrans-73.9-47.6177.9-55.2118.9000110.6N100 W114 E117 C133 T137 Q138 L139N100-H135 PolarHBondContact ND2-O 2.64Å; N100-H135 WeakPolarHBondContact OD1-CA 3.4Å; W114-H135 HydrophobicContact CB-CB 3.64Å; W114-H135 VanDerWaalsContact CD1-CB 3.45Å; W114-H135 AromaticContact CD1-CD2 3.74Å; W114-H135 AromaticContact CD1-CG 3.36Å; W114-H135 AromaticContact CD1-ND1 3.72Å; W114-H135 HydrophobicContact CG-CB 3.67Å; W114-H135 AromaticContact NE1-CD2 3.81Å; W114-H135 AromaticContact NE1-CG 3.92Å; E117-H135 IonicContact OE1-CE1 2.78Å; E117-H135 IonicContact OE1-CG 3.28Å; E117-H135 IonicContact OE1-ND1 3.4Å; E117-H135 PolarHBondContact OE1-ND1 2.84Å; E117-H135 WeakPolarHBondContact OE2-CA 3.34Å; E117-H135 VanDerWaalsContact OE2-CB 3.24Å; E117-H135 WeakPolarHBondContact OE2-CB 3.36Å; E117-H135 IonicContact OE2-CG 2.7Å; E117-H135 PolarHBondContact OE2-N 3.31Å; E117-H135 IonicContact OE2-ND1 3.58Å; C133-H135 PolarHBondContact O-N 2.61Å; H135-T137 PolarHBondContact O-N 2.84Å; H135-Q138 PolarHBondContact O-N 3.34Å; H135-L139 WeakPolarHBondContact O-CG 3.34Å; H135-L139 PolarHBondContact O-N 2.86Å; H135-L139 VanDerWaalsContact O-N 3.1Å
136Y98.4Very high95.6Very high0 Ų049.5 Ų49.50%026%0.263CS..Hα-helixtrans-57.9-50175.5164.8-109.1000111.4L50 Q53 W114 L115 E117 Y118 Y121 C133 Q138 L139 V140 L178L50-Y136 HydrophobicContact CD1-CE2 3.73Å; Q53-Y136 WeakPolarHBondContact CG-OH 3.44Å; W114-Y136 WeakPolarHBondContact O-CA 3.31Å; W114-Y136 WeakPolarHBondContact O-CB 3.37Å; W114-Y136 PolarHBondContact O-N 3.1Å; L115-Y136 HydrophobicContact CD1-CD2 4.3Å; E117-Y136 PolarHBondContact OE2-N 2.84Å; Y118-Y136 VanDerWaalsContact CB-CE2 3.48Å; Y121-Y136 HydrophobicContact CD1-CD1 4.36Å; Y121-Y136 AromaticContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CD1-CE1 3.86Å; Y121-Y136 HydrophobicContact CG-CD1 4.36Å; Y121-Y136 HydrophobicContact CG-CE1 4.29Å; C133-Y136 PolarHBondContact O-N 3.22Å; Y136-Q138 PolarHBondContact O-N 2.73Å; Y136-L139 WeakPolarHBondContact O-CB 3.36Å; Y136-L139 PolarHBondContact O-N 2.91Å; Y136-V140 HydrophobicContact CD2-CG1 4.46Å; Y136-V140 HydrophobicContact CD2-CG2 4.29Å; Y136-V140 HydrophobicContact CE1-CG2 4.05Å; Y136-V140 HydrophobicContact CE2-CB 4.44Å; Y136-V140 HydrophobicContact CE2-CG1 3.84Å; Y136-V140 HydrophobicContact CE2-CG2 3.71Å; Y136-V140 WeakPolarHBondContact O-CG2 3.38Å; Y136-V140 PolarHBondContact O-N 3.17Å; Y136-L178 HydrophobicContact CD1-CD1 4.48Å; Y136-L178 HydrophobicContact CE1-CD1 3.85Å
137T98.1Very high95.9Very high10 Ų1043.2 Ų43.26%0.06124%0.24CC..Hα-helixtrans-60-32.7-176.654.10000112Y121 C133 G134 H135 W141 N172 L178Y121-T137 HydrophobicContact CD1-CG2 4.44Å; Y121-T137 HydrophobicContact CD2-CG2 3.83Å; Y121-T137 HydrophobicContact CE1-CG2 4.48Å; Y121-T137 HydrophobicContact CE2-CG2 3.83Å; Y121-T137 HydrophobicContact CG-CG2 4.1Å; C133-T137 WeakPolarHBondContact O-CG2 3.23Å; C133-T137 PolarHBondContact O-N 3.05Å; C133-T137 PolarHBondContact O-OG1 3.34Å; G134-T137 WeakPolarHBondContact CA-OG1 3.42Å; G134-T137 PolarHBondContact O-OG1 3.17Å; G134-T137 VanDerWaalsContact O-OG1 3.1Å; H135-T137 PolarHBondContact O-N 2.84Å; T137-W141 PolarHBondContact O-N 2.91Å; T137-W141 VanDerWaalsContact O-N 3.17Å; T137-N172 VanDerWaalsContact CB-OD1 3.26Å; T137-N172 WeakPolarHBondContact CB-OD1 3.36Å; T137-N172 PolarHBondContact OG1-OD1 2.94Å; T137-L178 VanDerWaalsContact CB-CD2 3.5Å; T137-L178 HydrophobicContact CG2-CD1 3.92Å; T137-L178 HydrophobicContact CG2-CD2 3.59Å; T137-L178 HydrophobicContact CG2-CG 4.36Å
138Q98.6Very high96.1Very high0 Ų039.8 Ų39.80%022%0.219CC..Hα-helixtrans-72.7-39.6174.3-178.557.48500112.8G134 H135 Y136 V140 W141 T144 Y167 N172G134-Q138 WeakPolarHBondContact O-CB 3.49Å; G134-Q138 PolarHBondContact O-N 3.22Å; H135-Q138 PolarHBondContact O-N 3.34Å; Y136-Q138 PolarHBondContact O-N 2.73Å; Q138-V140 PolarHBondContact O-N 2.85Å; Q138-W141 PolarHBondContact O-N 2.96Å; Q138-T144 PolarHBondContact NE2-OG1 3.09Å; Q138-Y167 HydrophobicContact CG-CD1 4.07Å; Q138-Y167 HydrophobicContact CG-CD2 3.26Å; Q138-Y167 HydrophobicContact CG-CE1 4.33Å; Q138-Y167 HydrophobicContact CG-CE2 3.58Å; Q138-Y167 HydrophobicContact CG-CG 3.52Å; Q138-N172 PolarHBondContact N-OD1 2.86Å
139L98.6Very high96.3Very high0 Ų037.5 Ų37.50%020%0.204CC..Hα-helixtrans-56.7-41.6177.4-69.1178.4000111.8H38 R42 F111 W114 L115 H135 Y136 Y167H38-L139 WeakPolarHBondContact CD2-CD2 3.29Å; H38-L139 VanDerWaalsContact NE2-CD2 3.34Å; H38-L139 WeakPolarHBondContact NE2-CD2 3.47Å; R42-L139 WeakPolarHBondContact CG-O 3.2Å; R42-L139 PolarHBondContact NH1-O 3.45Å; F111-L139 HydrophobicContact CE1-CD1 4.4Å; F111-L139 HydrophobicContact CE2-CD1 4.27Å; F111-L139 HydrophobicContact CE2-CD2 3.67Å; F111-L139 HydrophobicContact CZ-CD1 3.95Å; F111-L139 HydrophobicContact CZ-CD2 3.99Å; W114-L139 HydrophobicContact CB-CD1 3.85Å; W114-L139 HydrophobicContact CE3-CD2 4.44Å; L115-L139 HydrophobicContact CB-CD1 4.35Å; H135-L139 WeakPolarHBondContact O-CG 3.34Å; H135-L139 PolarHBondContact O-N 2.86Å; H135-L139 VanDerWaalsContact O-N 3.1Å; Y136-L139 WeakPolarHBondContact O-CB 3.36Å; Y136-L139 PolarHBondContact O-N 2.91Å; L139-Y167 HydrophobicContact CD2-CE1 4.33Å; L139-Y167 WeakPolarHBondContact CD2-OH 3.48Å
140V98.4Very high96.7Very high0 Ų029.8 Ų29.80%017%0.174CC..THydrogen-bonded Turntrans-104.919.4-175.5-57.50000113.6V45 I59 Y136 Q138 E142 L178 Y179V45-V140 HydrophobicContact CG1-CB 4.45Å; V45-V140 HydrophobicContact CG1-CG1 3.9Å; V45-V140 HydrophobicContact CG2-CB 4.38Å; V45-V140 HydrophobicContact CG2-CG1 4.13Å; I59-V140 HydrophobicContact CD1-CB 4.01Å; I59-V140 VanDerWaalsContact CD1-O 3.23Å; I59-V140 WeakPolarHBondContact CD1-O 3.43Å; Y136-V140 HydrophobicContact CD2-CG1 4.46Å; Y136-V140 HydrophobicContact CD2-CG2 4.29Å; Y136-V140 HydrophobicContact CE1-CG2 4.05Å; Y136-V140 HydrophobicContact CE2-CB 4.44Å; Y136-V140 HydrophobicContact CE2-CG1 3.84Å; Y136-V140 HydrophobicContact CE2-CG2 3.71Å; Y136-V140 WeakPolarHBondContact O-CG2 3.38Å; Y136-V140 PolarHBondContact O-N 3.17Å; Q138-V140 PolarHBondContact O-N 2.85Å; V140-E142 PolarHBondContact O-N 2.82Å; V140-L178 HydrophobicContact CG2-CD1 3.73Å; V140-Y179 HydrophobicContact CB-CD1 4.32Å; V140-Y179 HydrophobicContact CB-CE1 4.27Å; V140-Y179 HydrophobicContact CG2-CD1 4.19Å; V140-Y179 HydrophobicContact CG2-CE1 3.93Å; V140-Y179 WeakPolarHBondContact O-CD1 3.46Å
141W98.4Very high97.3Very high8 Ų822.9 Ų22.93%0.0314%0.14CC..  trans-69.1119.9176.2-160.2-93.2000110.9R42 T137 Q138 D143 T144 G171 N172 Y173 R176 L178R42-W141 PolarHBondContact NH1-O 3.4Å; T137-W141 PolarHBondContact O-N 2.91Å; T137-W141 VanDerWaalsContact O-N 3.17Å; Q138-W141 PolarHBondContact O-N 2.96Å; W141-D143 VanDerWaalsContact C-N 3.35Å; W141-D143 PolarHBondContact O-N 3.16Å; W141-T144 PolarHBondContact O-N 3.43Å; W141-G171 VanDerWaalsContact CD1-CA 3.45Å; W141-G171 VanDerWaalsContact CE2-CA 3.47Å; W141-N172 VanDerWaalsContact CZ3-CA 3.48Å; W141-Y173 AromaticContact CZ2-CD2 3.95Å; W141-Y173 HydrophobicContact CZ2-CD2 3.95Å; W141-Y173 HydrophobicContact CZ2-CG 4.46Å; W141-R176 HydrophobicContact CH2-CB 3.85Å; W141-R176 HydrophobicContact CZ2-CB 3.9Å; W141-L178 HydrophobicContact CE3-CD2 3.67Å; W141-L178 HydrophobicContact CZ3-CD2 3.52Å
142E98.1Very high97.8Very high31 Ų3119.9 Ų19.915%0.14511%0.109CC..THydrogen-bonded Turntrans-62.6-40.6-170.7179.1159.9-129.400113S58 I59 V140 T144 L178 Y179 R180S58-E142 WeakPolarHBondContact CB-OE1 3.26Å; S58-E142 PolarHBondContact OG-OE1 2.85Å; I59-E142 PolarHBondContact N-OE1 3.32Å; V140-E142 PolarHBondContact O-N 2.82Å; E142-T144 VanDerWaalsContact C-N 3.29Å; E142-T144 PolarHBondContact O-N 3.05Å; E142-L178 WeakPolarHBondContact CB-O 3.45Å; E142-L178 PolarHBondContact N-O 2.47Å; E142-Y179 WeakPolarHBondContact OE2-CA 3.35Å; E142-R180 IonicContact OE1-NE 3.98Å; E142-R180 WeakPolarHBondContact OE2-CG 3.36Å; E142-R180 PolarHBondContact OE2-N 3.48Å; E142-R180 IonicContact OE2-NE 3.61Å
143D97.6Very high98.2Very high112 Ų11217.3 Ų17.360%0.59910%0.099SC*.THydrogen-bonded Turntrans-77.7-13.4-177-65.9-26.4000113.4W141 T145 P169W141-D143 VanDerWaalsContact C-N 3.35Å; W141-D143 PolarHBondContact O-N 3.16Å; D143-T145 PolarHBondContact O-N 3.47Å; D143-P169 WeakPolarHBondContact O-CD 3.38Å; D143-P169 VanDerWaalsContact O-CG 3.24Å; D143-P169 WeakPolarHBondContact O-CG 3.08Å
144T98.8Very high98Very high2 Ų217.4 Ų17.41%0.01210%0.1CC..  trans-71128.7173.8-66.10000109.1R42 L62 Q138 W141 E142 Y167 P169R42-T144 PolarHBondContact NH2-O 2.78Å; L62-T144 HydrophobicContact CD1-CG2 4.45Å; L62-T144 HydrophobicContact CD2-CG2 3.92Å; L62-T144 WeakPolarHBondContact CD2-O 3.03Å; Q138-T144 PolarHBondContact NE2-OG1 3.09Å; W141-T144 PolarHBondContact O-N 3.43Å; E142-T144 VanDerWaalsContact C-N 3.29Å; E142-T144 PolarHBondContact O-N 3.05Å; T144-Y167 HydrophobicContact CG2-CD1 4.1Å; T144-Y167 HydrophobicContact CG2-CG 4.45Å; T144-P169 WeakPolarHBondContact CB-O 3.3Å; T144-P169 PolarHBondContact OG1-O 3.11Å
145T98.7Very high97.6Very high65 Ų6521 Ų2140%0.39912%0.118SC..  trans-114.2-27.6-176.155.90000113.1L62 K63 D143 G168L62-T145 WeakPolarHBondContact CA-O 3.16Å; K63-T145 PolarHBondContact N-O 3.28Å; D143-T145 PolarHBondContact O-N 3.47Å; T145-G168 PolarHBondContact N-O 3.43Å; T145-G168 PolarHBondContact OG1-O 2.81Å
146D98.8Very high97Very high6 Ų625.7 Ų25.73%0.03215%0.145CC..EExtended strand (participates in β ladder)trans-126.2143.6-169.6-68.9-122.5000110.5K63 N65 L68 F94 Y167 G168K63-D146 WeakPolarHBondContact CE-OD1 3.5Å; K63-D146 WeakPolarHBondContact CE-OD2 3.28Å; K63-D146 IonicContact NZ-OD1 3.81Å; K63-D146 IonicContact NZ-OD2 3.79Å; K63-D146 WeakPolarHBondContact O-CA 3.21Å; N65-D146 HydrophobicContact CB-CB 3.95Å; N65-D146 PolarHBondContact ND2-OD1 3.3Å; N65-D146 VanDerWaalsContact ND2-OD1 3.09Å; L68-D146 HydrophobicContact CD1-CB 3.89Å; F94-D146 HydrophobicContact CE2-CB 3.68Å; F94-D146 HydrophobicContact CZ-CB 3.85Å; F94-D146 VanDerWaalsContact CZ-CG 3.48Å; F94-D146 WeakPolarHBondContact CZ-OD2 3.06Å; D146-Y167 WeakPolarHBondContact O-CA 3.19Å; D146-G168 PolarHBondContact N-O 3.42Å; D146-G168 PolarHBondContact O-N 3.2Å
147V98.9Very high96.4Very high0 Ų027 Ų270%015%0.15CC..EExtended strand (participates in β ladder)trans-134.7144.3169.564.30000109.9L35 L62 K63 W64 N65 C165 N166 Y167L35-V147 HydrophobicContact CD1-CG1 3.88Å; L62-V147 HydrophobicContact CB-CG1 4.07Å; L62-V147 HydrophobicContact CD1-CB 3.95Å; L62-V147 HydrophobicContact CD1-CG1 4.04Å; K63-V147 PolarHBondContact O-N 3.39Å; W64-V147 CarbonylContact C-O 3.56Å; W64-V147 VanDerWaalsContact CA-O 3.28Å; W64-V147 WeakPolarHBondContact CA-O 3.34Å; W64-V147 HydrophobicContact CE3-CG1 4.2Å; N65-V147 PolarHBondContact N-O 2.97Å; V147-C165 HydrophobicContact CG2-CB 4.27Å; V147-N166 WeakPolarHBondContact CA-O 3.4Å; V147-Y167 HydrophobicContact CB-CD1 4.26Å; V147-Y167 HydrophobicContact CB-CE1 4.36Å; V147-Y167 HydrophobicContact CG2-CD1 3.93Å; V147-Y167 HydrophobicContact CG2-CE1 3.69Å
148G98.8Very high96Very high0 Ų031.8 Ų31.80%018%0.182CC..EExtended strand (participates in β ladder)trans-146.3133.4165.600000109.1N166G148-N166 PolarHBondContact N-O 3.43Å; G148-N166 PolarHBondContact O-N 2.88Å
149C98.9Very high95.6Very high0 Ų036.9 Ų36.90%020%0.202CC..EExtended strand (participates in β ladder)trans-119.2154.1-174.9-500000111.6L26 L34 W64 E69 V164 C165L26-C149 WeakPolarHBondContact CD2-O 3.24Å; L34-C149 HydrophobicContact CD1-CB 3.74Å; W64-C149 HydrophobicContact CH2-CB 3.69Å; W64-C149 HydrophobicContact CZ2-CB 4.44Å; W64-C149 VanDerWaalsContact CZ2-N 3.29Å; W64-C149 HydrophobicContact CZ3-CB 4.42Å; E69-C149 VanDerWaalsContact CG-O 3.32Å; E69-C149 WeakPolarHBondContact CG-O 3.33Å; C149-V164 CarbonylContact C-O 2.95Å; C149-V164 WeakPolarHBondContact CA-O 3.34Å; C149-V164 WeakPolarHBondContact CB-O 3.23Å; C149-C165 HydrophobicContact CB-CB 4.04Å; C149-C165 WeakPolarHBondContact CB-SG 3.09Å; C149-C165 WeakPolarHBondContact SG-CB 3.4Å; C149-C165 CovalentContact SG-SG 2.04Å; C149-C165 PolarHBondContact SG-SG 3.07Å
150G98.6Very high95.3Very high0 Ų038.2 Ų38.20%022%0.216CC..EExtended strand (participates in β ladder)trans-118.5141.8168.600000109.6A72 V164A72-G150 VanDerWaalsContact CB-N 3.3Å; G150-V164 PolarHBondContact N-O 2.98Å; G150-V164 PolarHBondContact O-N 3.47Å
151V98.2Very high95.2Very high0 Ų038.5 Ų38.50%022%0.217CC..EExtended strand (participates in β ladder)trans-135.4130178.5-174.90000108.4K25 L26 L34 Q73 I107 L161 S162 I163K25-V151 HydrophobicContact CB-CG1 4.24Å; K25-V151 PolarHBondContact N-O 3.44Å; L26-V151 HydrophobicContact CB-CB 4.2Å; L26-V151 HydrophobicContact CD1-CB 4.46Å; L26-V151 HydrophobicContact CD1-CG2 3.96Å; L26-V151 PolarHBondContact N-O 2.8Å; L34-V151 HydrophobicContact CD1-CG2 4.01Å; Q73-V151 PolarHBondContact NE2-O 3.48Å; Q73-V151 PolarHBondContact OE1-O 3.05Å; I107-V151 HydrophobicContact CG2-CG1 4.15Å; I107-V151 HydrophobicContact CG2-CG2 4.06Å; V151-L161 HydrophobicContact CG1-CD1 4.06Å; V151-S162 WeakPolarHBondContact CA-O 3.48Å; V151-I163 HydrophobicContact CG1-CG1 4.32Å; V151-I163 HydrophobicContact CG2-CG2 4.29Å
152T97.3Very high95.1Very high0 Ų038.1 Ų38.10%022%0.216CC..EExtended strand (participates in β ladder)trans-132.5133.6-177.1-58.60000109.5V22 Q73 S76 D77 L161 S162V22-T152 HydrophobicContact CB-CG2 4.46Å; V22-T152 HydrophobicContact CG1-CG2 3.02Å; Q73-T152 PolarHBondContact NE2-OG1 3.08Å; S76-T152 VanDerWaalsContact CB-OG1 3.28Å; S76-T152 WeakPolarHBondContact CB-OG1 3.4Å; S76-T152 WeakPolarHBondContact O-CB 2.92Å; S76-T152 PolarHBondContact O-OG1 3.32Å; S76-T152 PolarHBondContact OG-OG1 3.45Å; D77-T152 PolarHBondContact N-OG1 3.33Å; D77-T152 PolarHBondContact OD1-OG1 2.77Å; T152-L161 WeakPolarHBondContact O-CA 3.49Å; T152-S162 PolarHBondContact N-O 3.25Å; T152-S162 PolarHBondContact O-N 3.43Å
153D96.1Very high95.1Very high58 Ų5836.6 Ų36.631%0.3121%0.209SC..EExtended strand (participates in β ladder)trans-75.9121.5167.4-152.5-44.7000109.2H23 K25 P155 L161H23-D153 PolarHBondContact O-N 2.92Å; K25-D153 HydrophobicContact CD-CB 4.2Å; K25-D153 IonicContact NZ-OD2 3.52Å; K25-D153 PolarHBondContact NZ-OD2 2.8Å; D153-P155 WeakPolarHBondContact O-CD 3.49Å; D153-L161 HydrophobicContact CB-CD2 4.3Å
154C94.3Very high95.2Very high2 Ų231.3 Ų31.31%0.01418%0.18CC..  trans-121.884.6-174.1-66.20000109.5C79 N156 F157 G160C79-C154 WeakPolarHBondContact CA-SG 3.3Å; C79-C154 HydrophobicContact CB-CB 3.65Å; C79-C154 WeakPolarHBondContact CB-SG 3.42Å; C79-C154 WeakPolarHBondContact SG-CB 3.41Å; C79-C154 CovalentContact SG-SG 2.04Å; C79-C154 PolarHBondContact SG-SG 2.73Å; C154-N156 PolarHBondContact O-N 3.29Å; C154-N156 VanDerWaalsContact O-N 3.07Å; C154-F157 HydrophobicContact CB-CB 3.42Å; C154-F157 VanDerWaalsContact CB-CB 3.42Å; C154-F157 HydrophobicContact CB-CD1 4.32Å; C154-F157 HydrophobicContact CB-CG 4.14Å; C154-F157 WeakPolarHBondContact O-CB 3.45Å; C154-F157 PolarHBondContact O-N 3.23Å; C154-G160 CarbonylContact C-O 3.56Å; C154-G160 WeakPolarHBondContact CA-O 3.45Å; C154-G160 PolarHBondContact N-O 3.25Å
155P87.2Confident95.2Very high105 Ų10531.2 Ų31.268%0.68218%0.18SC*.THydrogen-bonded Turntrans-58.8-28.4-171.3-27.534.8000115.2D153D153-P155 WeakPolarHBondContact O-CD 3.49Å
156N86.6Confident95.2Very high141 Ų14128.1 Ų28.175%0.75416%0.161SC*.THydrogen-bonded Turntrans-94.24.3179.7-61.7-40.1000112.9C154C154-N156 PolarHBondContact O-N 3.29Å; C154-N156 VanDerWaalsContact O-N 3.07Å
157F84.6Confident95.2Very high27 Ų2727.8 Ų27.812%0.11816%0.159CC..SBendtrans-97.7135.1-177.1-158-128.7000109.5C79 V81 W101 C154 Y159 G160C79-F157 VanDerWaalsContact O-CD2 3.24Å; C79-F157 WeakPolarHBondContact O-CD2 3.49Å; C79-F157 WeakPolarHBondContact O-CE2 3.3Å; V81-F157 HydrophobicContact CG2-CE2 3.9Å; V81-F157 HydrophobicContact CG2-CZ 3.57Å; W101-F157 AromaticContact CH2-CE1 3.92Å; W101-F157 HydrophobicContact CH2-CE1 3.92Å; W101-F157 AromaticContact CH2-CZ 3.83Å; W101-F157 HydrophobicContact CH2-CZ 3.83Å; W101-F157 AromaticContact CZ2-CE1 3.52Å; W101-F157 HydrophobicContact CZ2-CE1 3.52Å; W101-F157 AromaticContact CZ2-CZ 3.49Å; W101-F157 HydrophobicContact CZ2-CZ 3.49Å; W101-F157 VanDerWaalsContact CZ2-CZ 3.49Å; C154-F157 HydrophobicContact CB-CB 3.42Å; C154-F157 VanDerWaalsContact CB-CB 3.42Å; C154-F157 HydrophobicContact CB-CD1 4.32Å; C154-F157 HydrophobicContact CB-CG 4.14Å; C154-F157 WeakPolarHBondContact O-CB 3.45Å; C154-F157 PolarHBondContact O-N 3.23Å; F157-Y159 AromaticContact CD1-CD2 3.79Å; F157-Y159 HydrophobicContact CD1-CD2 3.79Å; F157-Y159 AromaticContact CE1-CD2 3.46Å; F157-Y159 HydrophobicContact CE1-CD2 3.46Å; F157-Y159 VanDerWaalsContact CE1-CD2 3.46Å; F157-Y159 HydrophobicContact CE1-CE2 4.09Å; F157-Y159 HydrophobicContact CG-CD2 4.49Å; F157-Y159 AromaticContact CZ-CD2 3.92Å; F157-Y159 HydrophobicContact CZ-CD2 3.92Å; F157-Y159 HydrophobicContact CZ-CE2 4.08Å; F157-Y159 PolarHBondContact O-N 2.78Å; F157-G160 PolarHBondContact O-N 3.31Å
158P89.6Confident95.2Very high111 Ų11127.8 Ų27.872%0.72116%0.159SC*.THydrogen-bonded Turntrans-64.3-12.8-169.623.9-33.6000114.4
159Y90.2Very high95.2Very high106 Ų10629.9 Ų29.942%0.41617%0.172SC..THydrogen-bonded Turntrans-103.8-12.2-177-47.4-78.1000114.4V81 W101 G103 A104 T105 F157 L161V81-Y159 HydrophobicContact CG2-CE2 4.3Å; W101-Y159 HydrophobicContact CH2-CD2 4.35Å; W101-Y159 HydrophobicContact CH2-CE2 4.13Å; G103-Y159 VanDerWaalsContact CA-CB 3.49Å; A104-Y159 CarbonylContact C-O 3.57Å; T105-Y159 PolarHBondContact N-O 2.79Å; F157-Y159 AromaticContact CD1-CD2 3.79Å; F157-Y159 HydrophobicContact CD1-CD2 3.79Å; F157-Y159 AromaticContact CE1-CD2 3.46Å; F157-Y159 HydrophobicContact CE1-CD2 3.46Å; F157-Y159 VanDerWaalsContact CE1-CD2 3.46Å; F157-Y159 HydrophobicContact CE1-CE2 4.09Å; F157-Y159 HydrophobicContact CG-CD2 4.49Å; F157-Y159 AromaticContact CZ-CD2 3.92Å; F157-Y159 HydrophobicContact CZ-CD2 3.92Å; F157-Y159 HydrophobicContact CZ-CE2 4.08Å; F157-Y159 PolarHBondContact O-N 2.78Å; Y159-L161 PolarHBondContact O-N 2.69Å
160G92.8Very high95.1Very high29 Ų2929.9 Ų29.930%0.29917%0.173SC..SBendtrans91.2-68.6-17400000113.2C154 F157C154-G160 CarbonylContact C-O 3.56Å; C154-G160 WeakPolarHBondContact CA-O 3.45Å; C154-G160 PolarHBondContact N-O 3.25Å; F157-G160 PolarHBondContact O-N 3.31Å
161L96.3Very high95.1Very high5 Ų529.9 Ų29.93%0.02617%0.173CC..EExtended strand (participates in β ladder)trans-101.6148178.8-52.2-175.9000112.5K25 G103 A104 I107 V151 T152 D153 Y159 I163K25-L161 HydrophobicContact CD-CD1 4.36Å; K25-L161 HydrophobicContact CD-CD2 3.51Å; G103-L161 VanDerWaalsContact CA-O 3.31Å; G103-L161 WeakPolarHBondContact CA-O 3.24Å; A104-L161 PolarHBondContact N-O 2.73Å; A104-L161 WeakPolarHBondContact O-CA 3.42Å; A104-L161 WeakPolarHBondContact O-CB 3.48Å; A104-L161 WeakPolarHBondContact O-CG 3.06Å; A104-L161 PolarHBondContact O-N 3.01Å; I107-L161 HydrophobicContact CG2-CD1 4.45Å; V151-L161 HydrophobicContact CG1-CD1 4.06Å; T152-L161 WeakPolarHBondContact O-CA 3.49Å; D153-L161 HydrophobicContact CB-CD2 4.3Å; Y159-L161 PolarHBondContact O-N 2.69Å; L161-I163 HydrophobicContact CB-CD1 4.4Å; L161-I163 HydrophobicContact CB-CG1 4.04Å
162S97.3Very high95Very high0 Ų032.4 Ų32.40%019%0.186CC..EExtended strand (participates in β ladder)trans-101.7116.7158.5-177.10000108.1S76 W101 V151 T152S76-S162 WeakPolarHBondContact O-CB 3.31Å; S76-S162 PolarHBondContact O-OG 3.38Å; W101-S162 PolarHBondContact NE1-OG 3.23Å; V151-S162 WeakPolarHBondContact CA-O 3.48Å; T152-S162 PolarHBondContact N-O 3.25Å; T152-S162 PolarHBondContact O-N 3.43Å
163I98.2Very high94.9Very high0 Ų037.4 Ų37.40%021%0.206CC..EExtended strand (participates in β ladder)trans-115.8120-177.7-54.5159.7000107.7W101 A102 A104 I107 W114 V151 L161W101-I163 CarbonylContact C-O 3.42Å; W101-I163 WeakPolarHBondContact CA-O 3.33Å; A102-I163 HydrophobicContact CB-CB 4.48Å; A102-I163 PolarHBondContact N-O 2.9Å; A102-I163 PolarHBondContact O-N 3.2Å; A104-I163 HydrophobicContact CB-CD1 4.06Å; I107-I163 HydrophobicContact CG2-CD1 4.39Å; I107-I163 HydrophobicContact CG2-CG1 4.5Å; W114-I163 HydrophobicContact CH2-CG2 3.74Å; W114-I163 HydrophobicContact CZ2-CG2 4.3Å; V151-I163 HydrophobicContact CG1-CG1 4.32Å; V151-I163 HydrophobicContact CG2-CG2 4.29Å; L161-I163 HydrophobicContact CB-CD1 4.4Å; L161-I163 HydrophobicContact CB-CG1 4.04Å
164V98.6Very high94.6Very high0 Ų040.8 Ų40.80%023%0.231CC..EExtended strand (participates in β ladder)trans-123131.3178.5-179.70000108.2A72 L75 Q99 N100 C149 G150A72-V164 HydrophobicContact CB-CB 4.05Å; A72-V164 HydrophobicContact CB-CG1 3.7Å; L75-V164 HydrophobicContact CB-CG1 4.39Å; L75-V164 HydrophobicContact CB-CG2 4.12Å; L75-V164 HydrophobicContact CD2-CG1 3.95Å; L75-V164 HydrophobicContact CD2-CG2 3.95Å; L75-V164 HydrophobicContact CG-CG1 4.49Å; L75-V164 HydrophobicContact CG-CG2 3.85Å; Q99-V164 HydrophobicContact CG-CG1 3.97Å; N100-V164 WeakPolarHBondContact O-CA 3.33Å; C149-V164 CarbonylContact C-O 2.95Å; C149-V164 WeakPolarHBondContact CA-O 3.34Å; C149-V164 WeakPolarHBondContact CB-O 3.23Å; G150-V164 PolarHBondContact N-O 2.98Å; G150-V164 PolarHBondContact O-N 3.47Å
165C98.9Very high94.4Very high0 Ų043.3 Ų43.30%026%0.257CS..EExtended strand (participates in β ladder)trans-123.5128.6168-70.60000109.8Q99 N100 W114 V147 C149 Y167Q99-C165 CarbonylContact C-O 3.6Å; Q99-C165 VanDerWaalsContact CA-O 3.25Å; Q99-C165 WeakPolarHBondContact CA-O 3.28Å; N100-C165 PolarHBondContact N-O 3.38Å; N100-C165 PolarHBondContact O-N 2.78Å; W114-C165 HydrophobicContact CH2-CB 4.11Å; W114-C165 HydrophobicContact CZ3-CB 4.23Å; V147-C165 HydrophobicContact CG2-CB 4.27Å; C149-C165 HydrophobicContact CB-CB 4.04Å; C149-C165 WeakPolarHBondContact CB-SG 3.09Å; C149-C165 WeakPolarHBondContact SG-CB 3.4Å; C149-C165 CovalentContact SG-SG 2.04Å; C149-C165 PolarHBondContact SG-SG 3.07Å; C165-Y167 HydrophobicContact CB-CE2 3.84Å; C165-Y167 WeakPolarHBondContact CB-OH 3.38Å; C165-Y167 WeakPolarHBondContact O-CD2 3.4Å; C165-Y167 WeakPolarHBondContact O-CE2 3.45Å
166N98.9Very high94.6Very high0 Ų046.4 Ų46.40%026%0.255CS..EExtended strand (participates in β ladder)trans-102.4141.3174.8-76-23.6000110L68 A72 V97 G98 Q99 V147 G148L68-N166 HydrophobicContact CB-CB 4.06Å; L68-N166 HydrophobicContact CD2-CB 4.21Å; L68-N166 PolarHBondContact O-ND2 3.15Å; A72-N166 WeakPolarHBondContact CA-ND2 3.46Å; A72-N166 HydrophobicContact CB-CB 4.4Å; A72-N166 PolarHBondContact N-ND2 3.31Å; A72-N166 VanDerWaalsContact N-ND2 3.13Å; V97-N166 HydrophobicContact CG1-CB 3.71Å; G98-N166 CarbonylContact O-C 3.59Å; G98-N166 WeakPolarHBondContact O-CA 3.38Å; Q99-N166 WeakPolarHBondContact CG-OD1 3.14Å; Q99-N166 PolarHBondContact NE2-OD1 2.82Å; V147-N166 WeakPolarHBondContact CA-O 3.4Å; G148-N166 PolarHBondContact N-O 3.43Å; G148-N166 PolarHBondContact O-N 2.88Å
167Y98.9Very high94.9Very high0 Ų042.7 Ų42.70%024%0.239CC..EExtended strand (participates in β ladder)trans-125.2128.1-170.9-60-87.7000111.7H38 L62 V97 G98 N100 Q138 L139 T144 D146 V147 C165 P169 G170H38-Y167 AromaticContact CD2-CE1 3.59Å; H38-Y167 AromaticContact NE2-CE1 3.29Å; H38-Y167 VanDerWaalsContact NE2-CE1 3.29Å; H38-Y167 WeakPolarHBondContact NE2-CE1 3.28Å; H38-Y167 AromaticContact NE2-CZ 3.45Å; H38-Y167 PolarHBondContact NE2-OH 3.18Å; L62-Y167 HydrophobicContact CD1-CD1 4.49Å; V97-Y167 CarbonylContact C-O 3.49Å; V97-Y167 VanDerWaalsContact CA-O 3.3Å; V97-Y167 WeakPolarHBondContact CA-O 3Å; G98-Y167 PolarHBondContact N-O 3.32Å; G98-Y167 PolarHBondContact O-N 3.36Å; N100-Y167 HydrophobicContact CB-CE2 3.77Å; N100-Y167 PolarHBondContact ND2-OH 2.7Å; Q138-Y167 HydrophobicContact CG-CD1 4.07Å; Q138-Y167 HydrophobicContact CG-CD2 3.26Å; Q138-Y167 HydrophobicContact CG-CE1 4.33Å; Q138-Y167 HydrophobicContact CG-CE2 3.58Å; Q138-Y167 HydrophobicContact CG-CG 3.52Å; L139-Y167 HydrophobicContact CD2-CE1 4.33Å; L139-Y167 WeakPolarHBondContact CD2-OH 3.48Å; T144-Y167 HydrophobicContact CG2-CD1 4.1Å; T144-Y167 HydrophobicContact CG2-CG 4.45Å; D146-Y167 WeakPolarHBondContact O-CA 3.19Å; V147-Y167 HydrophobicContact CB-CD1 4.26Å; V147-Y167 HydrophobicContact CB-CE1 4.36Å; V147-Y167 HydrophobicContact CG2-CD1 3.93Å; V147-Y167 HydrophobicContact CG2-CE1 3.69Å; C165-Y167 HydrophobicContact CB-CE2 3.84Å; C165-Y167 WeakPolarHBondContact CB-OH 3.38Å; C165-Y167 WeakPolarHBondContact O-CD2 3.4Å; C165-Y167 WeakPolarHBondContact O-CE2 3.45Å; Y167-P169 CarbonylContact O-C 3.58Å; Y167-G170 WeakPolarHBondContact O-CA 3.41Å; Y167-G170 PolarHBondContact O-N 2.79Å
168G98.6Very high95.4Very high0 Ų041.6 Ų41.60%023%0.234CC..EExtended strand (participates in β ladder)trans-124.2129.7-17600000113.1T145 D146T145-G168 PolarHBondContact N-O 3.43Å; T145-G168 PolarHBondContact OG1-O 2.81Å; D146-G168 PolarHBondContact N-O 3.42Å; D146-G168 PolarHBondContact O-N 3.2Å
169P98.5Very high95.8Very high43 Ų4336.4 Ų36.428%0.27920%0.2SC..SBendcis-58.4154.3-24.630.3-36000110.6F94 D143 T144 Y167F94-P169 HydrophobicContact CD1-CB 4.23Å; D143-P169 WeakPolarHBondContact O-CD 3.38Å; D143-P169 VanDerWaalsContact O-CG 3.24Å; D143-P169 WeakPolarHBondContact O-CG 3.08Å; T144-P169 WeakPolarHBondContact CB-O 3.3Å; T144-P169 PolarHBondContact OG1-O 3.11Å; Y167-P169 CarbonylContact O-C 3.58Å
170G98.2Very high96Very high1 Ų138.9 Ų38.91%0.0121%0.209CC..  trans-63.7150175.500000112.4Y96 Y167 Y173Y96-G170 VanDerWaalsContact CE1-C 3.44Å; Y96-G170 PolarHBondContact O-N 3.42Å; Y167-G170 WeakPolarHBondContact O-CA 3.41Å; Y167-G170 PolarHBondContact O-N 2.79Å; G170-Y173 WeakPolarHBondContact O-CE2 3.28Å
171G97.9Very high96Very high0 Ų039.9 Ų39.90%021%0.209CC..  trans-101.1-147.7175.500000113Y96 W141 Y173Y96-G171 VanDerWaalsContact CE1-O 3.27Å; Y96-G171 WeakPolarHBondContact CE1-O 3.44Å; Y96-G171 PolarHBondContact OH-O 3.02Å; W141-G171 VanDerWaalsContact CD1-CA 3.45Å; W141-G171 VanDerWaalsContact CE2-CA 3.47Å; G171-Y173 PolarHBondContact O-N 3.45Å
172N96.9Very high95.3Very high53 Ų5347.4 Ų47.428%0.28326%0.255SS..  trans5930.2176.5-62.1-11.5000114.2G134 T137 Q138 W141 P174G134-N172 PolarHBondContact O-ND2 3.18Å; T137-N172 VanDerWaalsContact CB-OD1 3.26Å; T137-N172 WeakPolarHBondContact CB-OD1 3.36Å; T137-N172 PolarHBondContact OG1-OD1 2.94Å; Q138-N172 PolarHBondContact N-OD1 2.86Å; W141-N172 VanDerWaalsContact CZ3-CA 3.48Å; N172-P174 WeakPolarHBondContact O-CD 3.45Å
173Y94.7Very high95.2Very high104 Ų10449.8 Ų49.841%0.40827%0.268SS..  trans-68.6123.2173-74.7-80000110.6Y96 W141 G170 G171 G175 R176Y96-Y173 HydrophobicContact CD1-CE1 4.42Å; Y96-Y173 HydrophobicContact CD1-CE2 4.01Å; Y96-Y173 AromaticContact CD1-CZ 3.64Å; Y96-Y173 WeakPolarHBondContact CD1-OH 3.5Å; Y96-Y173 HydrophobicContact CE1-CE1 4.48Å; Y96-Y173 HydrophobicContact CE1-CE2 4.07Å; Y96-Y173 AromaticContact CE1-CZ 3.92Å; W141-Y173 AromaticContact CZ2-CD2 3.95Å; W141-Y173 HydrophobicContact CZ2-CD2 3.95Å; W141-Y173 HydrophobicContact CZ2-CG 4.46Å; G170-Y173 WeakPolarHBondContact O-CE2 3.28Å; G171-Y173 PolarHBondContact O-N 3.45Å; Y173-G175 PolarHBondContact O-N 3.01Å; Y173-R176 PolarHBondContact O-N 3.31Å
174P90.2Very high95Very high129 Ų12952.4 Ų52.484%0.83828%0.282SS*.THydrogen-bonded Turntrans-53.5132.6179.8-28.535.9000112.8N172 R176N172-P174 WeakPolarHBondContact O-CD 3.45Å; P174-R176 PolarHBondContact O-N 3.36Å
175G88.3Confident94.8Very high55 Ų5555.3 Ų55.357%0.56730%0.298SS*.THydrogen-bonded Turntrans76.5-6.8176.600000115.9R126 Y173R126-G175 PolarHBondContact NH1-O 2.85Å; R126-G175 VanDerWaalsContact NH1-O 3.17Å; Y173-G175 PolarHBondContact O-N 3.01Å
176R92.4Very high94.6Very high171 Ų17158.5 Ų58.565%0.64532%0.316SS*.  trans-82.8145173.8-61.8-72.1-175165.40.3110.4W141 Y173 P174W141-R176 HydrophobicContact CH2-CB 3.85Å; W141-R176 HydrophobicContact CZ2-CB 3.9Å; Y173-R176 PolarHBondContact O-N 3.31Å; P174-R176 PolarHBondContact O-N 3.36Å
177P91.9Very high94.3Very high63 Ų6362.2 Ų62.241%0.40934%0.335SS..  trans-68.4151.4170.830.9-34.4000110.6
178L95.9Very high94Very high3 Ų366.3 Ų66.32%0.01636%0.358CS..SBendtrans-65-43.9175.7-55.9-170.1000111.6Y121 F123 Y136 T137 V140 W141 E142Y121-L178 HydrophobicContact CD1-CD1 3.76Å; Y121-L178 HydrophobicContact CE1-CD1 3.26Å; Y121-L178 HydrophobicContact CE1-CD2 4.26Å; Y121-L178 HydrophobicContact CE1-CG 3.62Å; F123-L178 HydrophobicContact CE2-CB 4.27Å; Y136-L178 HydrophobicContact CD1-CD1 4.48Å; Y136-L178 HydrophobicContact CE1-CD1 3.85Å; T137-L178 VanDerWaalsContact CB-CD2 3.5Å; T137-L178 HydrophobicContact CG2-CD1 3.92Å; T137-L178 HydrophobicContact CG2-CD2 3.59Å; T137-L178 HydrophobicContact CG2-CG 4.36Å; V140-L178 HydrophobicContact CG2-CD1 3.73Å; W141-L178 HydrophobicContact CE3-CD2 3.67Å; W141-L178 HydrophobicContact CZ3-CD2 3.52Å; E142-L178 WeakPolarHBondContact CB-O 3.45Å; E142-L178 PolarHBondContact N-O 2.47Å
179Y97.3Very high93.7Very high3 Ų371.1 Ų71.11%0.01238%0.383CS..SBendtrans-158.4161.8-176.449.7-102.7000109.6V45 P54 A56 F123 V140 E142 T181V45-Y179 HydrophobicContact CB-CE1 4.28Å; V45-Y179 HydrophobicContact CG1-CE1 4.25Å; V45-Y179 HydrophobicContact CG2-CE1 4.41Å; P54-Y179 HydrophobicContact CG-CE2 4.23Å; P54-Y179 VanDerWaalsContact O-CE2 3.3Å; P54-Y179 WeakPolarHBondContact O-CE2 3.33Å; P54-Y179 PolarHBondContact O-OH 3.5Å; A56-Y179 HydrophobicContact CB-CD1 4.42Å; A56-Y179 HydrophobicContact CB-CD2 3.42Å; A56-Y179 VanDerWaalsContact CB-CD2 3.42Å; A56-Y179 HydrophobicContact CB-CE2 3.68Å; A56-Y179 HydrophobicContact CB-CG 3.82Å; F123-Y179 HydrophobicContact CD2-CE1 4.45Å; F123-Y179 HydrophobicContact CD2-CE2 4.24Å; F123-Y179 HydrophobicContact CE2-CD1 4.32Å; F123-Y179 AromaticContact CE2-CD2 3.82Å; F123-Y179 HydrophobicContact CE2-CD2 3.82Å; F123-Y179 HydrophobicContact CE2-CE1 4.03Å; F123-Y179 AromaticContact CE2-CE2 3.52Å; F123-Y179 HydrophobicContact CE2-CE2 3.52Å; F123-Y179 HydrophobicContact CE2-CG 4.23Å; F123-Y179 AromaticContact CE2-CZ 3.64Å; F123-Y179 HydrophobicContact CZ-CD2 4.18Å; F123-Y179 HydrophobicContact CZ-CE2 4.11Å; F123-Y179 WeakPolarHBondContact CZ-O 2.69Å; V140-Y179 HydrophobicContact CB-CD1 4.32Å; V140-Y179 HydrophobicContact CB-CE1 4.27Å; V140-Y179 HydrophobicContact CG2-CD1 4.19Å; V140-Y179 HydrophobicContact CG2-CE1 3.93Å; V140-Y179 WeakPolarHBondContact O-CD1 3.46Å; E142-Y179 WeakPolarHBondContact OE2-CA 3.35Å; Y179-T181 HydrophobicContact CD2-CG2 4.04Å; Y179-T181 HydrophobicContact CE2-CG2 3.89Å
180R95.8Very high93.3Very high158 Ų15873.2 Ų73.260%0.59639%0.391SS*.  trans-73.4142.2171.9-69.2179.7-66.8-1770.8111.7A56 V57 S58 E142A56-R180 WeakPolarHBondContact CA-O 3.45Å; V57-R180 HydrophobicContact CG2-CB 3.7Å; V57-R180 WeakPolarHBondContact CG2-O 3.34Å; V57-R180 PolarHBondContact N-O 2.82Å; S58-R180 PolarHBondContact OG-NE 2.82Å; S58-R180 VanDerWaalsContact OG-NE 3.15Å; S58-R180 PolarHBondContact OG-NH2 3.15Å; E142-R180 IonicContact OE1-NE 3.98Å; E142-R180 WeakPolarHBondContact OE2-CG 3.36Å; E142-R180 PolarHBondContact OE2-N 3.48Å; E142-R180 IonicContact OE2-NE 3.61Å
181T93.4Very high92.9Very high49 Ų4979.3 Ų79.330%0.30142%0.423SS..BIsolated β-bridgetrans-116.1162.1177.1660000110.8P54 I55 F123 Y179P54-T181 HydrophobicContact CB-CG2 3.62Å; P54-T181 HydrophobicContact CG-CG2 3.47Å; P54-T181 VanDerWaalsContact CG-CG2 3.47Å; I55-T181 WeakPolarHBondContact O-CA 3.44Å; F123-T181 HydrophobicContact CD1-CG2 4.46Å; F123-T181 HydrophobicContact CE1-CG2 3.54Å; F123-T181 HydrophobicContact CE2-CG2 4.11Å; F123-T181 HydrophobicContact CZ-CG2 3.34Å; Y179-T181 HydrophobicContact CD2-CG2 4.04Å; Y179-T181 HydrophobicContact CE2-CG2 3.89Å
182T79.8Confident92.4Very high163 Ų16386.5 Ų86.5100%146%0.461SS*.  trans-68.20165.953.20000111.9V57V57-T182 HydrophobicContact CG1-CG2 3.3Å

Retrieved 182 of 182 residues in 59 ms (Link to these results)

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