A0A087YG23_POEFO Loading...

Ephrin-B2a

AlphaFold DB , UniProt , Accession A0A087YG23, Species POEFO (Poecilia formosa, Amazon molly), Gene EFNB2, Length 335 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
1M51.6Low64.2Low226 Ų226133.4 Ų133.4100%1.11365%0.647SS**  0-16.30-93.185.5176.100115.1
2G55.5Low65.1Low53 Ų53128.5 Ų128.555%0.54663%0.631SS.*Hα-helixtrans-72.7-39.4-172.600000116.7S4 M5G2-S4 VanDerWaalsContact C-N 3.3Å; G2-S4 PolarHBondContact O-N 2.9Å; G2-M5 PolarHBondContact O-N 3.4Å
3D57.8Low65.4Low143 Ų143129.4 Ų129.477%0.76563%0.63SS**Hα-helixtrans-69.7-25.9-172.9-64.2-32.5000114.2R7D3-R7 PolarHBondContact O-N 3.47Å
4S61Low65.4Low90 Ų90129.4 Ų129.463%0.62963%0.625SS**Hα-helixtrans-73.1-31.2178.7-164.90000112.3G2 Y8G2-S4 VanDerWaalsContact C-N 3.3Å; G2-S4 PolarHBondContact O-N 2.9Å; S4-Y8 PolarHBondContact O-N 2.88Å
5M61.7Low65.1Low111 Ų111128.5 Ų128.555%0.54762%0.624SS.*Hα-helixtrans-71.4-40.7178.3-112.8-151.5-64.900110.9G2 R7 Y8 Y9G2-M5 PolarHBondContact O-N 3.4Å; M5-R7 PolarHBondContact O-N 3.13Å; M5-Y8 WeakPolarHBondContact O-CB 3.43Å; M5-Y8 PolarHBondContact O-N 3.07Å; M5-Y8 VanDerWaalsContact O-N 3.17Å; M5-Y9 HydrophobicContact CB-CD2 4.32Å; M5-Y9 HydrophobicContact CB-CE2 4.09Å; M5-Y9 HydrophobicContact CG-CE2 3.94Å; M5-Y9 WeakPolarHBondContact O-CD2 3.3Å; M5-Y9 PolarHBondContact O-N 3.34Å; M5-Y9 HydrophobicContact SD-CE2 3.51Å; M5-Y9 VanDerWaalsContact SD-CE2 3.51Å
6W57.1Low64.9Low176 Ų176123.7 Ų123.767%0.66761%0.612SS**Hα-helixtrans-60.8-44.2179.5-171.4-65000112.1Y8 Y9 F10W6-Y8 VanDerWaalsContact C-N 3.29Å; W6-Y8 PolarHBondContact O-N 3.46Å; W6-Y9 PolarHBondContact O-N 3.02Å; W6-F10 AromaticContact CD1-CD2 3.25Å; W6-F10 AromaticContact CD1-CE2 3.54Å; W6-F10 HydrophobicContact CD2-CE2 4.31Å; W6-F10 AromaticContact CE2-CD2 3.99Å; W6-F10 AromaticContact CE2-CE2 3.4Å; W6-F10 HydrophobicContact CG-CD2 4.2Å; W6-F10 HydrophobicContact CG-CE2 4.37Å; W6-F10 AromaticContact CZ2-CE2 3.81Å; W6-F10 HydrophobicContact CZ2-CE2 3.81Å; W6-F10 HydrophobicContact CZ2-CZ 4.28Å; W6-F10 AromaticContact NE1-CD2 3.11Å; W6-F10 AromaticContact NE1-CE2 2.85Å; W6-F10 AromaticContact NE1-CZ 3.66Å; W6-F10 WeakPolarHBondContact O-CB 3.38Å; W6-F10 WeakPolarHBondContact O-CD2 3.4Å; W6-F10 PolarHBondContact O-N 3.25Å
7R71.2Confident64.5Low203 Ų203123.7 Ų123.777%0.76661%0.608SS**Hα-helixtrans-65.3-33.7176.8-63.8-179.882-175.65.6112.2D3 M5 G11D3-R7 PolarHBondContact O-N 3.47Å; M5-R7 PolarHBondContact O-N 3.13Å; R7-G11 PolarHBondContact O-N 3.2Å
8Y74.4Confident64.1Low173 Ų173123.6 Ų123.668%0.67861%0.606SS**Hα-helixtrans-69.1-44.2174.9-144.7-89.4000111.4S4 M5 W6 G11 V12S4-Y8 PolarHBondContact O-N 2.88Å; M5-Y8 WeakPolarHBondContact O-CB 3.43Å; M5-Y8 PolarHBondContact O-N 3.07Å; M5-Y8 VanDerWaalsContact O-N 3.17Å; W6-Y8 VanDerWaalsContact C-N 3.29Å; W6-Y8 PolarHBondContact O-N 3.46Å; Y8-G11 PolarHBondContact O-N 2.89Å; Y8-V12 HydrophobicContact CD1-CG2 3.85Å; Y8-V12 HydrophobicContact CE1-CG2 4Å; Y8-V12 WeakPolarHBondContact O-CB 3.46Å; Y8-V12 WeakPolarHBondContact O-CG2 3.43Å; Y8-V12 PolarHBondContact O-N 3.45Å
9Y71.7Confident63.7Low152 Ų152124.4 Ų124.460%0.59661%0.612SS**Hα-helixtrans-65.1-39.5175.2-73.6-64.9000112.5M5 W6 F13M5-Y9 HydrophobicContact CB-CD2 4.32Å; M5-Y9 HydrophobicContact CB-CE2 4.09Å; M5-Y9 HydrophobicContact CG-CE2 3.94Å; M5-Y9 WeakPolarHBondContact O-CD2 3.3Å; M5-Y9 PolarHBondContact O-N 3.34Å; M5-Y9 HydrophobicContact SD-CE2 3.51Å; M5-Y9 VanDerWaalsContact SD-CE2 3.51Å; W6-Y9 PolarHBondContact O-N 3.02Å; Y9-F13 WeakPolarHBondContact O-CB 3.01Å; Y9-F13 PolarHBondContact O-N 3.31Å
10F71.4Confident63.2Low107 Ų107122.6 Ų122.647%0.46961%0.605SS.*Hα-helixtrans-67.6-39.1174.1-93.5-99.7000112.4W6 F13 F14W6-F10 AromaticContact CD1-CD2 3.25Å; W6-F10 AromaticContact CD1-CE2 3.54Å; W6-F10 HydrophobicContact CD2-CE2 4.31Å; W6-F10 AromaticContact CE2-CD2 3.99Å; W6-F10 AromaticContact CE2-CE2 3.4Å; W6-F10 HydrophobicContact CG-CD2 4.2Å; W6-F10 HydrophobicContact CG-CE2 4.37Å; W6-F10 AromaticContact CZ2-CE2 3.81Å; W6-F10 HydrophobicContact CZ2-CE2 3.81Å; W6-F10 HydrophobicContact CZ2-CZ 4.28Å; W6-F10 AromaticContact NE1-CD2 3.11Å; W6-F10 AromaticContact NE1-CE2 2.85Å; W6-F10 AromaticContact NE1-CZ 3.66Å; W6-F10 WeakPolarHBondContact O-CB 3.38Å; W6-F10 WeakPolarHBondContact O-CD2 3.4Å; W6-F10 PolarHBondContact O-N 3.25Å; F10-F13 PolarHBondContact O-N 3.42Å; F10-F14 WeakPolarHBondContact O-CB 3.45Å; F10-F14 PolarHBondContact O-N 3.28Å
11G72.6Confident62.9Low33 Ų33122.2 Ų122.234%0.3461%0.605SS.*Hα-helixtrans-65.7-43.9174.800000112.3R7 Y8 F13 F14 L15R7-G11 PolarHBondContact O-N 3.2Å; Y8-G11 PolarHBondContact O-N 2.89Å; G11-F13 VanDerWaalsContact C-N 3.34Å; G11-F14 PolarHBondContact O-N 3.3Å; G11-L15 WeakPolarHBondContact O-CB 3.5Å; G11-L15 PolarHBondContact O-N 3.17Å
12V75.6Confident63.1Low75 Ų75117.2 Ų117.246%0.45559%0.591SS.*Hα-helixtrans-66.5-36.7174.5171.90000111Y8 A16Y8-V12 HydrophobicContact CD1-CG2 3.85Å; Y8-V12 HydrophobicContact CE1-CG2 4Å; Y8-V12 WeakPolarHBondContact O-CB 3.46Å; Y8-V12 WeakPolarHBondContact O-CG2 3.43Å; Y8-V12 PolarHBondContact O-N 3.45Å; V12-A16 WeakPolarHBondContact O-CB 3.15Å; V12-A16 PolarHBondContact O-N 3.32Å
13F68.9Low63.6Low140 Ų140121.9 Ų121.961%0.61459%0.592SS**Hα-helixtrans-68.9-42.3175.8-169.2-94.8000111.7Y9 F10 G11 A16 F17Y9-F13 WeakPolarHBondContact O-CB 3.01Å; Y9-F13 PolarHBondContact O-N 3.31Å; F10-F13 PolarHBondContact O-N 3.42Å; G11-F13 VanDerWaalsContact C-N 3.34Å; F13-A16 PolarHBondContact O-N 2.92Å; F13-F17 WeakPolarHBondContact O-CB 3.37Å; F13-F17 PolarHBondContact O-N 3.26Å
14F65.6Low64.3Low129 Ų129119.3 Ų119.357%0.56658%0.583SS**Hα-helixtrans-64.3-43.4173.1-106-89.1000112F10 G11 F17 E18F10-F14 WeakPolarHBondContact O-CB 3.45Å; F10-F14 PolarHBondContact O-N 3.28Å; G11-F14 PolarHBondContact O-N 3.3Å; F14-F17 PolarHBondContact O-N 3.41Å; F14-E18 WeakPolarHBondContact O-CB 3.4Å; F14-E18 WeakPolarHBondContact O-CG 3.29Å; F14-E18 PolarHBondContact O-N 3.36Å
15L61.2Low65.6Low116 Ų116120 Ų12061%0.60758%0.579SS**Hα-helixtrans-63.3-41.7174-96.2155.3000112.2G11 F17 L19G11-L15 WeakPolarHBondContact O-CB 3.5Å; G11-L15 PolarHBondContact O-N 3.17Å; L15-F17 VanDerWaalsContact C-N 3.31Å; L15-L19 WeakPolarHBondContact O-CB 3.22Å; L15-L19 WeakPolarHBondContact O-CG 3.42Å; L15-L19 PolarHBondContact O-N 2.88Å
16A61.9Low67.1Low52 Ų52120.9 Ų120.943%0.4358%0.584SS.*Hα-helixtrans-66.5-35175.500000111.8V12 F13 D20V12-A16 WeakPolarHBondContact O-CB 3.15Å; V12-A16 PolarHBondContact O-N 3.32Å; F13-A16 PolarHBondContact O-N 2.92Å; A16-D20 PolarHBondContact O-N 2.87Å; A16-D20 VanDerWaalsContact O-N 3.14Å
17F57.7Low68.8Low124 Ų124114.3 Ų114.354%0.54456%0.562SS.*Hα-helixtrans-72.8-41.6178.1-161.2-97.1000112.2F13 F14 L15 L19 D20 L21F13-F17 WeakPolarHBondContact O-CB 3.37Å; F13-F17 PolarHBondContact O-N 3.26Å; F14-F17 PolarHBondContact O-N 3.41Å; L15-F17 VanDerWaalsContact C-N 3.31Å; F17-L19 VanDerWaalsContact C-N 3.31Å; F17-L19 PolarHBondContact O-N 2.92Å; F17-D20 PolarHBondContact O-N 3.49Å; F17-D20 VanDerWaalsContact O-N 3.17Å; F17-L21 HydrophobicContact CD1-CD1 4.47Å
18E57.3Low69.9Low122 Ų122111.6 Ų111.657%0.5756%0.558SS**Hα-helixtrans-61.9-38172.5-77.1-69.6170.700112F14 D20F14-E18 WeakPolarHBondContact O-CB 3.4Å; F14-E18 WeakPolarHBondContact O-CG 3.29Å; F14-E18 PolarHBondContact O-N 3.36Å; E18-D20 VanDerWaalsContact C-N 3.3Å; E18-D20 PolarHBondContact O-N 3.42Å
19L55.9Low71Confident138 Ų138104.9 Ų104.972%0.72354%0.537SS*.Hα-helixtrans-74.8-17.3176.3-68.3172.9000113.6L15 F17L15-L19 WeakPolarHBondContact O-CB 3.22Å; L15-L19 WeakPolarHBondContact O-CG 3.42Å; L15-L19 PolarHBondContact O-N 2.88Å; F17-L19 VanDerWaalsContact C-N 3.31Å; F17-L19 PolarHBondContact O-N 2.92Å
20D54.2Low72.2Confident88 Ų8897.8 Ų97.847%0.47151%0.509SS..Hα-helixtrans-86.6-10177.6-113.8-14.7000113.7A16 F17 E18 R23A16-D20 PolarHBondContact O-N 2.87Å; A16-D20 VanDerWaalsContact O-N 3.14Å; F17-D20 PolarHBondContact O-N 3.49Å; F17-D20 VanDerWaalsContact O-N 3.17Å; E18-D20 VanDerWaalsContact C-N 3.3Å; E18-D20 PolarHBondContact O-N 3.42Å; D20-R23 IonicContact OD1-CZ 3.41Å; D20-R23 IonicContact OD1-NE 2.72Å; D20-R23 PolarHBondContact OD1-NE 2.89Å; D20-R23 IonicContact OD1-NH2 2.88Å; D20-R23 PolarHBondContact OD1-NH2 2.81Å; D20-R23 IonicContact OD2-NH2 3.61Å
21L56Low73.3Confident116 Ų11698.2 Ų98.261%0.60751%0.508SS*.SBendtrans-82.7-21-177.1-73.3167.9000114.4F17 R23F17-L21 HydrophobicContact CD1-CD1 4.47Å; L21-R23 PolarHBondContact O-N 2.84Å
22C56Low74.5Confident120 Ų12096.7 Ų96.781%0.81149%0.492SS*.  trans-101.150.9178.8-84.20000112.2
23R66.7Low75.3Confident151 Ų15194.4 Ų94.457%0.5748%0.478SS*.PPolyproline II helixtrans-82.8126.9168.6-69.1-173.1-176.9-166.63.5109.1D20 L21 L25D20-R23 IonicContact OD1-CZ 3.41Å; D20-R23 IonicContact OD1-NE 2.72Å; D20-R23 PolarHBondContact OD1-NE 2.89Å; D20-R23 IonicContact OD1-NH2 2.88Å; D20-R23 PolarHBondContact OD1-NH2 2.81Å; D20-R23 IonicContact OD2-NH2 3.61Å; L21-R23 PolarHBondContact O-N 2.84Å; R23-L25 PolarHBondContact O-N 3.44Å; R23-L25 VanDerWaalsContact O-N 3.1Å
24P71.6Confident76.5Confident90 Ų9090.7 Ų90.758%0.58447%0.466SS*.PPolyproline II helixtrans-60.3118.1176.625.2-33.2000109.2G52P24-G52 WeakPolarHBondContact CB-O 3.26Å
25L88.4Confident77.7Confident104 Ų10489.6 Ų89.655%0.54547%0.47SS..PPolyproline II helixtrans-88.2139.7179.5-164.281.3000109.2R23 L27 D53 K54R23-L25 PolarHBondContact O-N 3.44Å; R23-L25 VanDerWaalsContact O-N 3.1Å; L25-L27 HydrophobicContact CD2-CD2 4.01Å; L25-D53 WeakPolarHBondContact CB-OD1 3.34Å; L25-D53 PolarHBondContact N-OD1 3.34Å; L25-D53 CarbonylContact O-C 3.56Å; L25-D53 VanDerWaalsContact O-CA 3.29Å; L25-D53 WeakPolarHBondContact O-CA 3.13Å; L25-K54 PolarHBondContact O-N 2.87Å
26I92.8Very high79.2Confident129 Ų12985.1 Ų85.166%0.66245%0.447SS*.BIsolated β-bridgetrans-88108.1163.7-58.5175000105.9
27L93.9Very high80.8Confident39 Ų3989 Ų8920%0.20447%0.465CS..PPolyproline II helixtrans-67.7155.7177.3-65162.1000109.9L25 S29 P49 D53 K54 L55 F111L25-L27 HydrophobicContact CD2-CD2 4.01Å; L27-S29 PolarHBondContact O-N 3.4Å; L27-P49 HydrophobicContact CD1-CB 3.71Å; L27-D53 HydrophobicContact CD1-CB 3.99Å; L27-D53 HydrophobicContact CG-CB 4.31Å; L27-K54 WeakPolarHBondContact CB-O 3.39Å; L27-K54 PolarHBondContact N-O 2.84Å; L27-L55 HydrophobicContact CB-CB 4.41Å; L27-L55 HydrophobicContact CB-CD1 4.07Å; L27-L55 HydrophobicContact CD1-CB 4.17Å; L27-F111 HydrophobicContact CD1-CE2 3.94Å
28E94.4Very high82.6Confident145 Ų14586.2 Ų86.268%0.67845%0.453SS*.PPolyproline II helixtrans-62.1132175.9-161.7-167.3159.800110.4K38 L55E28-K38 IonicContact OE1-NZ 2.78Å; E28-K38 PolarHBondContact OE1-NZ 2.81Å; E28-K38 IonicContact OE2-NZ 2.73Å; E28-K38 PolarHBondContact OE2-NZ 3.27Å; E28-L55 VanDerWaalsContact O-CD1 3.32Å; E28-L55 WeakPolarHBondContact O-CD1 3.41Å
29S96.2Very high84.4Confident33 Ų3381.1 Ų81.123%0.23143%0.429CS..PPolyproline II helixtrans-62.2148-179.6-51.60000112.1L27 K38 D56L27-S29 PolarHBondContact O-N 3.4Å; S29-K38 PolarHBondContact O-NZ 2.83Å; S29-D56 CarbonylContact C-O 3.59Å; S29-D56 VanDerWaalsContact CA-O 3.27Å; S29-D56 WeakPolarHBondContact CA-O 3.34Å
30I97.1Very high86.3Confident2 Ų278 Ų781%0.0142%0.416CS..EExtended strand (participates in β ladder)trans-108.9117.2174.9-65.4175.4000108.7F39 V45 L47 L55 D56 I57 V58 I157I30-F39 HydrophobicContact CG2-CE2 4.42Å; I30-F39 HydrophobicContact CG2-CZ 3.96Å; I30-V45 HydrophobicContact CD1-CG1 3.93Å; I30-L47 HydrophobicContact CD1-CD1 3.71Å; I30-L47 HydrophobicContact CD1-CD2 4.38Å; I30-L47 HydrophobicContact CD1-CG 4.4Å; I30-L55 HydrophobicContact CD1-CD1 4.28Å; I30-L55 HydrophobicContact CD1-CD2 4.45Å; I30-L55 HydrophobicContact CG1-CD1 4.28Å; I30-D56 PolarHBondContact N-O 2.88Å; I30-I57 WeakPolarHBondContact O-CA 3.2Å; I30-V58 PolarHBondContact O-N 3.34Å; I30-I157 HydrophobicContact CD1-CD1 3.83Å; I30-I157 HydrophobicContact CG2-CD1 4.1Å
31Y95.9Very high88.1Confident116 Ų11679.2 Ų79.246%0.45543%0.429SS..EExtended strand (participates in β ladder)trans-80.2122.2172.5-69.8-89.6000109.6N33 N36 F39 V58 P60Y31-N33 PolarHBondContact O-N 3.46Å; Y31-N36 PolarHBondContact O-ND2 2.93Å; Y31-F39 WeakPolarHBondContact O-CE2 3.28Å; Y31-V58 CarbonylContact C-O 3.56Å; Y31-V58 WeakPolarHBondContact CA-O 3.33Å; Y31-V58 HydrophobicContact CD1-CB 4.04Å; Y31-V58 HydrophobicContact CD1-CG1 4.03Å; Y31-V58 HydrophobicContact CE1-CB 4.14Å; Y31-V58 HydrophobicContact CE1-CG1 3.85Å; Y31-P60 HydrophobicContact CD1-CB 4.07Å; Y31-P60 HydrophobicContact CD1-CG 4.3Å; Y31-P60 HydrophobicContact CE1-CB 4.44Å
32W96.3Very high89.8Confident2 Ų276.4 Ų76.41%0.00843%0.427CS..  trans-89.978.1-178.8-162.4-78.6000110.1F39 I57 V58 Y73 V75 I131 S133 M155 I157W32-F39 HydrophobicContact CD2-CZ 4.46Å; W32-F39 HydrophobicContact CE3-CZ 4.11Å; W32-F39 HydrophobicContact CZ3-CE1 4.49Å; W32-F39 HydrophobicContact CZ3-CZ 4.31Å; W32-I57 HydrophobicContact CB-CG2 4.28Å; W32-I57 HydrophobicContact CE3-CG2 3.96Å; W32-V58 PolarHBondContact N-O 2.99Å; W32-Y73 AromaticContact CD1-CD2 3.53Å; W32-Y73 AromaticContact CD1-CG 3.65Å; W32-Y73 AromaticContact NE1-CD1 4Å; W32-Y73 AromaticContact NE1-CG 3.73Å; W32-V75 HydrophobicContact CD2-CG1 4.31Å; W32-V75 HydrophobicContact CD2-CG2 3.73Å; W32-V75 HydrophobicContact CE3-CG1 4.07Å; W32-V75 HydrophobicContact CE3-CG2 4.28Å; W32-V75 HydrophobicContact CG-CG2 3.93Å; W32-V75 HydrophobicContact CH2-CG1 4Å; W32-V75 HydrophobicContact CZ2-CG1 4.24Å; W32-V75 HydrophobicContact CZ2-CG2 4.26Å; W32-V75 HydrophobicContact CZ3-CG1 3.88Å; W32-I131 HydrophobicContact CH2-CG2 3.9Å; W32-I131 HydrophobicContact CZ3-CG2 3.73Å; W32-S133 VanDerWaalsContact CZ2-CB 3.47Å; W32-M155 HydrophobicContact CD2-CE 4.26Å; W32-M155 HydrophobicContact CG-CE 4Å; W32-M155 HydrophobicContact CZ2-CB 4.22Å; W32-I157 HydrophobicContact CE3-CD1 4.24Å; W32-I157 HydrophobicContact CZ3-CD1 3.67Å; W32-I157 HydrophobicContact CZ3-CG1 3.94Å
33N93.5Very high91.4Very high27 Ų2776.4 Ų76.414%0.14442%0.415CS..SBendtrans-147.3164.7175.164.513.8000111Y31 T35 N36 P60 E71 M155Y31-N33 PolarHBondContact O-N 3.46Å; N33-T35 VanDerWaalsContact C-N 3.26Å; N33-T35 VanDerWaalsContact CG-OG1 3.3Å; N33-T35 PolarHBondContact ND2-OG1 2.87Å; N33-T35 PolarHBondContact O-N 3.31Å; N33-T35 PolarHBondContact OD1-OG1 2.86Å; N33-N36 PolarHBondContact O-N 3.27Å; N33-N36 WeakPolarHBondContact OD1-CB 3.48Å; N33-N36 PolarHBondContact OD1-N 2.88Å; N33-P60 HydrophobicContact CB-CG 4.46Å; N33-E71 WeakPolarHBondContact CA-OE2 3.33Å; N33-E71 WeakPolarHBondContact CB-OE2 3.4Å; N33-M155 WeakPolarHBondContact O-CE 3.41Å
34T92.9Very high92.8Very high61 Ų6169.3 Ų69.337%0.37439%0.39SS..THydrogen-bonded Turntrans-73-17.4-178.366.70000114.1N36 E71 Y73 K153 M155T34-N36 VanDerWaalsContact C-N 3.34Å; T34-E71 WeakPolarHBondContact CB-OE1 3.38Å; T34-E71 WeakPolarHBondContact CG2-OE1 3.32Å; T34-E71 PolarHBondContact N-OE1 3.46Å; T34-E71 PolarHBondContact N-OE2 2.84Å; T34-E71 PolarHBondContact OG1-OE1 3.45Å; T34-Y73 WeakPolarHBondContact CG2-OH 3.26Å; T34-K153 HydrophobicContact CG2-CG 4.32Å; T34-M155 HydrophobicContact CG2-SD 4.03Å
35T91.4Very high94Very high106 Ų10665.5 Ų65.565%0.6537%0.365SS*.THydrogen-bonded Turntrans-81.7-12.5179.4570000113.2N33 T37N33-T35 VanDerWaalsContact C-N 3.26Å; N33-T35 VanDerWaalsContact CG-OG1 3.3Å; N33-T35 PolarHBondContact ND2-OG1 2.87Å; N33-T35 PolarHBondContact O-N 3.31Å; N33-T35 PolarHBondContact OD1-OG1 2.86Å; T35-T37 PolarHBondContact O-N 3.35Å
36N93.8Very high94.3Very high23 Ų2362.8 Ų62.812%0.12335%0.352CS..  trans-73.2111.1179-177.5-2000111.7Y31 N33 T34 K38 F39Y31-N36 PolarHBondContact O-ND2 2.93Å; N33-N36 PolarHBondContact O-N 3.27Å; N33-N36 WeakPolarHBondContact OD1-CB 3.48Å; N33-N36 PolarHBondContact OD1-N 2.88Å; T34-N36 VanDerWaalsContact C-N 3.34Å; N36-K38 PolarHBondContact O-N 2.86Å; N36-K38 VanDerWaalsContact O-N 3.16Å; N36-K38 VanDerWaalsContact OD1-CB 3.25Å; N36-K38 WeakPolarHBondContact OD1-CB 3.36Å; N36-K38 VanDerWaalsContact OD1-CG 3.28Å; N36-K38 WeakPolarHBondContact OD1-CG 3.33Å; N36-K38 PolarHBondContact OD1-N 3.17Å; N36-F39 HydrophobicContact CB-CD2 3.97Å; N36-F39 HydrophobicContact CB-CE2 4.13Å; N36-F39 PolarHBondContact O-N 3.4Å
37T94.4Very high94.4Very high132 Ų13258.5 Ų58.581%0.8133%0.33SS*.THydrogen-bonded Turntrans-68.8-9.8-179.256.90000114.5T35 F39T35-T37 PolarHBondContact O-N 3.35Å; T37-F39 PolarHBondContact O-N 2.8Å
38K95.3Very high94.5Very high66 Ų6660.7 Ų60.729%0.28734%0.337SS..THydrogen-bonded Turntrans-65.8-25.3173.8-64.2-176.7-174.6-176.60112.2E28 S29 N36 V40 V45E28-K38 IonicContact OE1-NZ 2.78Å; E28-K38 PolarHBondContact OE1-NZ 2.81Å; E28-K38 IonicContact OE2-NZ 2.73Å; E28-K38 PolarHBondContact OE2-NZ 3.27Å; S29-K38 PolarHBondContact O-NZ 2.83Å; N36-K38 PolarHBondContact O-N 2.86Å; N36-K38 VanDerWaalsContact O-N 3.16Å; N36-K38 VanDerWaalsContact OD1-CB 3.25Å; N36-K38 WeakPolarHBondContact OD1-CB 3.36Å; N36-K38 VanDerWaalsContact OD1-CG 3.28Å; N36-K38 WeakPolarHBondContact OD1-CG 3.33Å; N36-K38 PolarHBondContact OD1-N 3.17Å; K38-V40 PolarHBondContact O-N 3.46Å; K38-V45 HydrophobicContact CB-CG2 4.01Å; K38-V45 WeakPolarHBondContact O-CG2 3.49Å
39F96.2Very high94.5Very high16 Ų1653.8 Ų53.87%0.0730%0.304CS..SBendtrans-76.990.5174-65.5-70.8000110I30 Y31 W32 N36 T37 V45 M155 I157I30-F39 HydrophobicContact CG2-CE2 4.42Å; I30-F39 HydrophobicContact CG2-CZ 3.96Å; Y31-F39 WeakPolarHBondContact O-CE2 3.28Å; W32-F39 HydrophobicContact CD2-CZ 4.46Å; W32-F39 HydrophobicContact CE3-CZ 4.11Å; W32-F39 HydrophobicContact CZ3-CE1 4.49Å; W32-F39 HydrophobicContact CZ3-CZ 4.31Å; N36-F39 HydrophobicContact CB-CD2 3.97Å; N36-F39 HydrophobicContact CB-CE2 4.13Å; N36-F39 PolarHBondContact O-N 3.4Å; T37-F39 PolarHBondContact O-N 2.8Å; F39-V45 HydrophobicContact CD1-CG2 3.53Å; F39-V45 HydrophobicContact CE1-CG2 3.67Å; F39-V45 HydrophobicContact CG-CG2 4.15Å; F39-V45 HydrophobicContact CZ-CG2 4.38Å; F39-M155 HydrophobicContact CD1-CB 4.31Å; F39-M155 HydrophobicContact CD1-CG 4.28Å; F39-M155 HydrophobicContact CD2-CE 4.44Å; F39-M155 HydrophobicContact CD2-CG 4.12Å; F39-M155 HydrophobicContact CE1-CB 4.34Å; F39-M155 HydrophobicContact CE2-CE 3.99Å; F39-M155 HydrophobicContact CE2-CG 4.4Å; F39-M155 HydrophobicContact CG-CG 4.06Å; F39-M155 HydrophobicContact CZ-CE 4.35Å; F39-I157 HydrophobicContact CE1-CG1 4.18Å
40V94.5Very high94.4Very high72 Ų7255.7 Ų55.744%0.43631%0.309SS..BIsolated β-bridgetrans-70.4129.4178.3-177.20000109.4K38 G42 Q43 G44K38-V40 PolarHBondContact O-N 3.46Å; V40-G42 PolarHBondContact O-N 3.32Å; V40-Q43 HydrophobicContact CB-CB 4.47Å; V40-Q43 PolarHBondContact O-N 3.13Å; V40-G44 PolarHBondContact O-N 3.06Å
41P93.7Very high94.2Very high114 Ų11458.5 Ų58.574%0.7432%0.324SS*.THydrogen-bonded Turntrans-53.8134.9176.6-27.435.4000112.7Q43P41-Q43 PolarHBondContact O-N 3.23Å; P41-Q43 VanDerWaalsContact O-N 3.12Å
42G90.1Very high94Very high56 Ų5654.1 Ų54.158%0.57731%0.314SS*.THydrogen-bonded Turntrans82.2-43-176.100000114.1V40 S154 K156V40-G42 PolarHBondContact O-N 3.32Å; G42-S154 WeakPolarHBondContact CA-OG 3.37Å; G42-S154 PolarHBondContact N-OG 3.03Å; G42-K156 WeakPolarHBondContact O-CE 3.21Å; G42-K156 PolarHBondContact O-NZ 2.77Å
43Q91Very high93.9Very high120 Ų12054.6 Ų54.656%0.56132%0.316SS*.THydrogen-bonded Turntrans-96.3-37.7-171.1-167.7169.312.200113.8V40 P41 V46 K156V40-Q43 HydrophobicContact CB-CB 4.47Å; V40-Q43 PolarHBondContact O-N 3.13Å; P41-Q43 PolarHBondContact O-N 3.23Å; P41-Q43 VanDerWaalsContact O-N 3.12Å; Q43-V46 HydrophobicContact CG-CG2 4.17Å; Q43-K156 VanDerWaalsContact O-CE 3.25Å; Q43-K156 WeakPolarHBondContact O-CE 3.14Å
44G94.9Very high94Very high3 Ų357.6 Ų57.63%0.03133%0.328CS..BIsolated β-bridgetrans74.6-152.3-168.900000112.4V40 S154 K156V40-G44 PolarHBondContact O-N 3.06Å; G44-S154 WeakPolarHBondContact CA-O 3.35Å; G44-K156 WeakPolarHBondContact CA-O 3.19Å
45V96.4Very high94.1Very high10 Ų1054.7 Ų54.76%0.06131%0.31CS..EExtended strand (participates in β ladder)trans-97.7132.5178-1790000109.5I30 K38 F39 L47 K156 I157 V158I30-V45 HydrophobicContact CD1-CG1 3.93Å; K38-V45 HydrophobicContact CB-CG2 4.01Å; K38-V45 WeakPolarHBondContact O-CG2 3.49Å; F39-V45 HydrophobicContact CD1-CG2 3.53Å; F39-V45 HydrophobicContact CE1-CG2 3.67Å; F39-V45 HydrophobicContact CG-CG2 4.15Å; F39-V45 HydrophobicContact CZ-CG2 4.38Å; V45-L47 HydrophobicContact CG1-CD2 3.74Å; V45-L47 HydrophobicContact CG1-CG 3.92Å; V45-K156 PolarHBondContact N-O 2.9Å; V45-I157 HydrophobicContact CB-CG1 4.2Å; V45-I157 HydrophobicContact CB-CG2 4.34Å; V45-I157 HydrophobicContact CG1-CG2 4.38Å; V45-I157 CarbonylContact O-C 3.58Å; V45-I157 VanDerWaalsContact O-CA 3.32Å; V45-I157 WeakPolarHBondContact O-CA 3.4Å; V45-V158 PolarHBondContact O-N 2.89Å
46V95.9Very high94.4Very high46 Ų4650.6 Ų50.628%0.27929%0.285SS..EExtended strand (participates in β ladder)trans-117.8126.2172.4-174.50000109.2Q43 Y48 V158 K160Q43-V46 HydrophobicContact CG-CG2 4.17Å; V46-Y48 HydrophobicContact CG1-CE2 3.93Å; V46-V158 CarbonylContact C-O 3.59Å; V46-V158 WeakPolarHBondContact CA-O 3.22Å; V46-V158 HydrophobicContact CG2-CB 4.34Å; V46-K160 HydrophobicContact CG1-CD 4.35Å
47L95.5Very high94.5Very high40 Ų4049.7 Ų49.721%0.20928%0.279CS..EExtended strand (participates in β ladder)trans-123.3152.6-178.7-56.4178.3000111.1I30 V45 P49 L55 I157 V158 M159 K160I30-L47 HydrophobicContact CD1-CD1 3.71Å; I30-L47 HydrophobicContact CD1-CD2 4.38Å; I30-L47 HydrophobicContact CD1-CG 4.4Å; V45-L47 HydrophobicContact CG1-CD2 3.74Å; V45-L47 HydrophobicContact CG1-CG 3.92Å; L47-P49 WeakPolarHBondContact O-CD 3.37Å; L47-L55 HydrophobicContact CD1-CD1 4.39Å; L47-L55 HydrophobicContact CD1-CD2 3.5Å; L47-L55 VanDerWaalsContact CD1-CD2 3.5Å; L47-I157 HydrophobicContact CD1-CG2 4Å; L47-I157 HydrophobicContact CG-CG2 4.26Å; L47-V158 PolarHBondContact N-O 2.98Å; L47-M159 HydrophobicContact CD1-CG 4.41Å; L47-K160 PolarHBondContact O-N 3.47Å
48Y95.4Very high94.6Very high85 Ų8543.9 Ų43.933%0.33324%0.244SC..  trans-122.461177-63.6-93.7000111.2V46 K160 Q163 P165V46-Y48 HydrophobicContact CG1-CE2 3.93Å; Y48-K160 HydrophobicContact CD1-CB 3.74Å; Y48-K160 HydrophobicContact CD1-CD 4.2Å; Y48-K160 HydrophobicContact CE1-CB 3.86Å; Y48-K160 HydrophobicContact CE1-CD 3.42Å; Y48-K160 VanDerWaalsContact CE1-CD 3.42Å; Y48-K160 HydrophobicContact CE1-CG 4.18Å; Y48-K160 HydrophobicContact CG-CB 4.49Å; Y48-Q163 HydrophobicContact CD1-CB 4.35Å; Y48-Q163 WeakPolarHBondContact CD1-O 3.43Å; Y48-P165 HydrophobicContact CD2-CB 4.26Å; Y48-P165 HydrophobicContact CE1-CB 4.13Å; Y48-P165 HydrophobicContact CE2-CB 3.84Å
49P95.1Very high94.6Very high0 Ų041.2 Ų41.20%023%0.233CC..PPolyproline II helixtrans-67.4144-17830-35.4000111.3L27 L47 F111 M159 V161 G162L27-P49 HydrophobicContact CD1-CB 3.71Å; L47-P49 WeakPolarHBondContact O-CD 3.37Å; P49-F111 HydrophobicContact CB-CD1 3.92Å; P49-F111 HydrophobicContact CB-CD2 3.65Å; P49-F111 HydrophobicContact CB-CE1 3.73Å; P49-F111 HydrophobicContact CB-CE2 3.46Å; P49-F111 VanDerWaalsContact CB-CE2 3.46Å; P49-F111 HydrophobicContact CB-CG 3.89Å; P49-F111 HydrophobicContact CB-CZ 3.5Å; P49-F111 VanDerWaalsContact CB-CZ 3.5Å; P49-F111 HydrophobicContact CG-CD1 3.8Å; P49-F111 HydrophobicContact CG-CD2 4.38Å; P49-F111 HydrophobicContact CG-CE1 3.36Å; P49-F111 HydrophobicContact CG-CE2 4.01Å; P49-F111 HydrophobicContact CG-CG 4.3Å; P49-F111 HydrophobicContact CG-CZ 3.48Å; P49-F111 VanDerWaalsContact CG-CZ 3.48Å; P49-M159 HydrophobicContact CG-CB 4.2Å; P49-V161 HydrophobicContact CG-CG2 4.05Å; P49-V161 CarbonylContact O-C 3.53Å; P49-V161 WeakPolarHBondContact O-CA 3.45Å; P49-G162 PolarHBondContact O-N 3.3Å
50Q93.6Very high94.4Very high72 Ų7242.3 Ų42.334%0.33624%0.242SC..PPolyproline II helixtrans-94.2160.3172.7-59.3-57.6-5300111.3G52 D53 F111Q50-G52 PolarHBondContact O-N 3.29Å; Q50-D53 PolarHBondContact N-OD2 3.48Å; Q50-D53 VanDerWaalsContact O-CB 3.29Å; Q50-D53 WeakPolarHBondContact O-CB 3.28Å; Q50-D53 PolarHBondContact O-N 3.46Å; Q50-D53 VanDerWaalsContact O-N 3.12Å; Q50-F111 WeakPolarHBondContact O-CB 3.18Å
51I92.6Very high94.2Very high62 Ų6245.3 Ų45.332%0.31825%0.246SC..THydrogen-bonded Turntrans-63.4129.2172.4-59.5-62.3000108.9F111 E113 F123 K125 V161I51-F111 CarbonylContact C-O 3.53Å; I51-F111 WeakPolarHBondContact CA-O 3.25Å; I51-E113 HydrophobicContact CD1-CG 4.39Å; I51-F123 WeakPolarHBondContact CD1-O 3.43Å; I51-K125 HydrophobicContact CG1-CB 4.36Å; I51-V161 HydrophobicContact CD1-CG1 3.62Å; I51-V161 HydrophobicContact CG1-CG1 4.43Å
52G91.4Very high93.7Very high23 Ų2341.7 Ų41.724%0.23722%0.221CC..THydrogen-bonded Turntrans104.7-22.3-173.700000113.5P24 Q50 F111P24-G52 WeakPolarHBondContact CB-O 3.26Å; Q50-G52 PolarHBondContact O-N 3.29Å; G52-F111 PolarHBondContact N-O 2.87Å
53D94.6Very high93Very high12 Ų1244.6 Ų44.66%0.06422%0.224CC..  trans-67.1162.3-176.4-70.2-11.9000112.6L25 L27 Q50 F111L25-D53 WeakPolarHBondContact CB-OD1 3.34Å; L25-D53 PolarHBondContact N-OD1 3.34Å; L25-D53 CarbonylContact O-C 3.56Å; L25-D53 VanDerWaalsContact O-CA 3.29Å; L25-D53 WeakPolarHBondContact O-CA 3.13Å; L27-D53 HydrophobicContact CD1-CB 3.99Å; L27-D53 HydrophobicContact CG-CB 4.31Å; Q50-D53 PolarHBondContact N-OD2 3.48Å; Q50-D53 VanDerWaalsContact O-CB 3.29Å; Q50-D53 WeakPolarHBondContact O-CB 3.28Å; Q50-D53 PolarHBondContact O-N 3.46Å; Q50-D53 VanDerWaalsContact O-N 3.12Å; D53-F111 HydrophobicContact CB-CD2 3.92Å; D53-F111 WeakPolarHBondContact O-CD2 3.29Å; D53-F111 PolarHBondContact O-N 2.72Å
54K94.7Very high91.4Very high90 Ų9043.2 Ų43.239%0.39124%0.241SC..EExtended strand (participates in β ladder)trans-126.6140.2174.1-61.8-178.9-175.8179.10110.8L25 L27 T108 L109 K110L25-K54 PolarHBondContact O-N 2.87Å; L27-K54 WeakPolarHBondContact CB-O 3.39Å; L27-K54 PolarHBondContact N-O 2.84Å; K54-T108 HydrophobicContact CB-CG2 4.35Å; K54-L109 CarbonylContact C-O 3.56Å; K54-L109 VanDerWaalsContact CA-O 3.23Å; K54-L109 WeakPolarHBondContact CA-O 3.42Å; K54-K110 HydrophobicContact CG-CG 4.35Å
55L96.4Very high89.8Confident0 Ų046.5 Ų46.50%028%0.276CS..EExtended strand (participates in β ladder)trans-132.9127.6176.6172.866.5000109.9L27 E28 I30 L47 T108 L109 F111 M159L27-L55 HydrophobicContact CB-CB 4.41Å; L27-L55 HydrophobicContact CB-CD1 4.07Å; L27-L55 HydrophobicContact CD1-CB 4.17Å; E28-L55 VanDerWaalsContact O-CD1 3.32Å; E28-L55 WeakPolarHBondContact O-CD1 3.41Å; I30-L55 HydrophobicContact CD1-CD1 4.28Å; I30-L55 HydrophobicContact CD1-CD2 4.45Å; I30-L55 HydrophobicContact CG1-CD1 4.28Å; L47-L55 HydrophobicContact CD1-CD1 4.39Å; L47-L55 HydrophobicContact CD1-CD2 3.5Å; L47-L55 VanDerWaalsContact CD1-CD2 3.5Å; L55-T108 CarbonylContact O-C 3.39Å; L55-T108 WeakPolarHBondContact O-CA 3.27Å; L55-L109 HydrophobicContact CB-CB 4.3Å; L55-L109 HydrophobicContact CD2-CD1 4.12Å; L55-L109 PolarHBondContact N-O 3.31Å; L55-L109 PolarHBondContact O-N 3.29Å; L55-F111 HydrophobicContact CB-CE2 3.82Å; L55-F111 HydrophobicContact CB-CZ 4.32Å; L55-F111 HydrophobicContact CD2-CZ 4.34Å; L55-M159 HydrophobicContact CD2-SD 4.27Å
56D96.6Very high88Confident21 Ų2150.3 Ų50.311%0.11230%0.298CS..EExtended strand (participates in β ladder)trans-97.6124.4173.9-77.11.4000109.9S29 I30 V58 K106 T108S29-D56 CarbonylContact C-O 3.59Å; S29-D56 VanDerWaalsContact CA-O 3.27Å; S29-D56 WeakPolarHBondContact CA-O 3.34Å; I30-D56 PolarHBondContact N-O 2.88Å; D56-V58 HydrophobicContact CB-CG2 4.23Å; D56-K106 IonicContact OD2-NZ 3.51Å; D56-K106 PolarHBondContact OD2-NZ 3.49Å; D56-T108 VanDerWaalsContact OD1-CB 3.25Å; D56-T108 WeakPolarHBondContact OD1-CB 3.29Å; D56-T108 WeakPolarHBondContact OD1-CG2 3.46Å; D56-T108 PolarHBondContact OD1-OG1 3.46Å
57I97.1Very high86.3Confident3 Ų354.8 Ų54.82%0.01533%0.326CS..EExtended strand (participates in β ladder)trans-99.9123.9166.3-58.4174.7000107.3I30 W32 L96 K106 F107 L109 I131 I157I30-I57 WeakPolarHBondContact O-CA 3.2Å; W32-I57 HydrophobicContact CB-CG2 4.28Å; W32-I57 HydrophobicContact CE3-CG2 3.96Å; I57-L96 HydrophobicContact CG2-CD2 4.08Å; I57-K106 CarbonylContact O-C 3.6Å; I57-K106 WeakPolarHBondContact O-CA 3.24Å; I57-K106 WeakPolarHBondContact O-CB 3.38Å; I57-F107 PolarHBondContact N-O 2.88Å; I57-F107 PolarHBondContact O-N 2.66Å; I57-L109 HydrophobicContact CD1-CD1 3.83Å; I57-L109 HydrophobicContact CG1-CD1 4.43Å; I57-I131 HydrophobicContact CD1-CD1 3.53Å; I57-I131 HydrophobicContact CD1-CG2 4.44Å; I57-I157 HydrophobicContact CD1-CD1 4.2Å
58V96.2Very high84.6Confident11 Ų1160.2 Ų60.27%0.06736%0.355CS..EExtended strand (participates in β ladder)trans-123.3127.6-168.1-174.70000110.1I30 Y31 W32 D56 K106I30-V58 PolarHBondContact O-N 3.34Å; Y31-V58 CarbonylContact C-O 3.56Å; Y31-V58 WeakPolarHBondContact CA-O 3.33Å; Y31-V58 HydrophobicContact CD1-CB 4.04Å; Y31-V58 HydrophobicContact CD1-CG1 4.03Å; Y31-V58 HydrophobicContact CE1-CB 4.14Å; Y31-V58 HydrophobicContact CE1-CG1 3.85Å; W32-V58 PolarHBondContact N-O 2.99Å; D56-V58 HydrophobicContact CB-CG2 4.23Å; V58-K106 HydrophobicContact CB-CB 4.36Å; V58-K106 HydrophobicContact CG1-CB 4.44Å; V58-K106 HydrophobicContact CG2-CB 3.89Å; V58-K106 HydrophobicContact CG2-CD 4.47Å
59C94.7Very high83.6Confident9 Ų958.3 Ų58.36%0.06136%0.361CS..EExtended strand (participates in β ladder)trans-94.8110.8162.8-78.80000108.1C98 V105C59-C98 HydrophobicContact CB-CB 3.57Å; C59-C98 WeakPolarHBondContact CB-SG 3.23Å; C59-C98 WeakPolarHBondContact SG-CB 3.18Å; C59-C98 CovalentContact SG-SG 2Å; C59-C98 PolarHBondContact SG-SG 3.45Å; C59-V105 PolarHBondContact N-O 3.45Å; C59-V105 PolarHBondContact O-N 3.45Å; C59-V105 VanDerWaalsContact O-N 3.12Å
60P92.4Very high83.3Confident39 Ų3960.2 Ų60.225%0.25337%0.373SS..PPolyproline II helixtrans-72.2145.5-173.428.4-32.7000111.3Y31 N33 D104Y31-P60 HydrophobicContact CD1-CB 4.07Å; Y31-P60 HydrophobicContact CD1-CG 4.3Å; Y31-P60 HydrophobicContact CE1-CB 4.44Å; N33-P60 HydrophobicContact CB-CG 4.46Å; P60-D104 WeakPolarHBondContact CA-OD1 3.23Å
61R89.6Confident83.2Confident136 Ų13659.3 Ų59.351%0.51337%0.369SS..PPolyproline II helixtrans-61.6140.7165.3171-179.4172.3-172.8-5.2110D63 P101 D102 D104R61-D63 IonicContact CZ-OD1 3.81Å; R61-D63 IonicContact NE-OD1 3.67Å; R61-D63 IonicContact NH2-OD1 3.77Å; R61-P101 WeakPolarHBondContact CA-O 3.21Å; R61-D102 VanDerWaalsContact CD-O 3.24Å; R61-D102 WeakPolarHBondContact CD-O 3.38Å; R61-D102 PolarHBondContact NE-O 3.37Å; R61-D104 WeakPolarHBondContact CB-OD1 3.48Å; R61-D104 PolarHBondContact N-OD1 3.14Å
62V84.1Confident83.3Confident38 Ų3858.6 Ų58.623%0.2336%0.362CS..PPolyproline II helixtrans-98.4125.1168.1-175.80000108.5G64 V70 P101V62-G64 PolarHBondContact O-N 2.71Å; V62-V70 HydrophobicContact CB-CG2 4.04Å; V62-V70 HydrophobicContact CG1-CG2 4.01Å; V62-V70 HydrophobicContact CG2-CG2 4.06Å; V62-P101 PolarHBondContact N-O 2.73Å
63D74Confident83.6Confident117 Ų11757.6 Ų57.663%0.62635%0.351SS*.PPolyproline II helixtrans-68.5129.5176.3-75.5-40.1000110.1R61 G65 V66R61-D63 IonicContact CZ-OD1 3.81Å; R61-D63 IonicContact NE-OD1 3.67Å; R61-D63 IonicContact NH2-OD1 3.77Å; D63-G65 PolarHBondContact O-N 3.23Å; D63-V66 PolarHBondContact O-N 2.79Å
64G59.1Low83.7Confident90 Ų9059.1 Ų59.193%0.92836%0.358SS*.THydrogen-bonded Turntrans-67.930.9-163.400000117.7V62V62-G64 PolarHBondContact O-N 2.71Å
65G60.6Low83.9Confident73 Ų7354.9 Ų54.975%0.75334%0.339SS*.THydrogen-bonded Turntrans-112-15.4172.700000114.3D63D63-G65 PolarHBondContact O-N 3.23Å
66V58.1Low83.9Confident89 Ų8955.7 Ų55.754%0.53934%0.342SS..  trans-126.699-176.2-169.20000108.9D63 D68D63-V66 PolarHBondContact O-N 2.79Å; V66-D68 HydrophobicContact CG1-CB 3.89Å; V66-D68 VanDerWaalsContact CG1-O 3.28Å; V66-D68 WeakPolarHBondContact CG1-O 3.39Å; V66-D68 PolarHBondContact O-N 3.41Å
67V60.1Low83.9Confident140 Ų14057.3 Ų57.385%0.84835%0.35SS*.SBendtrans-63.7-24.5171.5-176.40000110.6G69V67-G69 PolarHBondContact O-N 3.32Å
68D61.5Low83.9Confident154 Ų15457.5 Ų57.582%0.82435%0.351SS*.THydrogen-bonded Turntrans-80.778.1-179.5-145.819.2000110.5V66V66-D68 HydrophobicContact CG1-CB 3.89Å; V66-D68 VanDerWaalsContact CG1-O 3.28Å; V66-D68 WeakPolarHBondContact CG1-O 3.39Å; V66-D68 PolarHBondContact O-N 3.41Å
69G74.3Confident83.8Confident46 Ų4660.3 Ų60.347%0.47437%0.369SS..THydrogen-bonded Turntrans154.7-1.5-178.600000115.5V67 E71V67-G69 PolarHBondContact O-N 3.32Å; G69-E71 PolarHBondContact O-N 3.15Å
70V87.1Confident83.9Confident40 Ų4065.3 Ų65.324%0.24239%0.387CS..  trans-72.5122.7170.7-178.20000109.7V62 Y72 P101V62-V70 HydrophobicContact CB-CG2 4.04Å; V62-V70 HydrophobicContact CG1-CG2 4.01Å; V62-V70 HydrophobicContact CG2-CG2 4.06Å; V70-Y72 HydrophobicContact CB-CE2 4.45Å; V70-Y72 HydrophobicContact CG1-CD2 4.27Å; V70-Y72 HydrophobicContact CG1-CE1 3.95Å; V70-Y72 HydrophobicContact CG1-CE2 3.55Å; V70-Y72 WeakPolarHBondContact CG1-OH 3.25Å; V70-P101 HydrophobicContact CG1-CB 3.59Å; V70-P101 HydrophobicContact CG1-CG 4.29Å; V70-P101 HydrophobicContact CG2-CB 4.11Å
71E92.8Very high84.1Confident52 Ų5269.6 Ų69.624%0.24340%0.404CS..  trans-120.8134.2179-56.8-175.1164.200111N33 T34 G69 Y73 G137N33-E71 WeakPolarHBondContact CA-OE2 3.33Å; N33-E71 WeakPolarHBondContact CB-OE2 3.4Å; T34-E71 WeakPolarHBondContact CB-OE1 3.38Å; T34-E71 WeakPolarHBondContact CG2-OE1 3.32Å; T34-E71 PolarHBondContact N-OE1 3.46Å; T34-E71 PolarHBondContact N-OE2 2.84Å; T34-E71 PolarHBondContact OG1-OE1 3.45Å; G69-E71 PolarHBondContact O-N 3.15Å; E71-Y73 HydrophobicContact CB-CD2 4.2Å; E71-Y73 HydrophobicContact CB-CE2 3.33Å; E71-Y73 HydrophobicContact CG-CE2 4.3Å; E71-Y73 VanDerWaalsContact OE2-CE2 3.22Å; E71-Y73 WeakPolarHBondContact OE2-CE2 3.36Å; E71-Y73 PolarHBondContact OE2-OH 3.48Å; E71-G137 WeakPolarHBondContact CA-O 3.4Å
72Y95Very high84.5Confident48 Ų4864 Ų6419%0.18838%0.383CS..BIsolated β-bridgetrans-112.1126.6-177.2-61-78.2000111.4V70 C98 G137 M139V70-Y72 HydrophobicContact CB-CE2 4.45Å; V70-Y72 HydrophobicContact CG1-CD2 4.27Å; V70-Y72 HydrophobicContact CG1-CE1 3.95Å; V70-Y72 HydrophobicContact CG1-CE2 3.55Å; V70-Y72 WeakPolarHBondContact CG1-OH 3.25Å; Y72-C98 WeakPolarHBondContact CA-O 3.35Å; Y72-G137 PolarHBondContact N-O 3.43Å; Y72-G137 WeakPolarHBondContact O-CA 3.5Å; Y72-M139 HydrophobicContact CD1-CE 3.5Å; Y72-M139 HydrophobicContact CD1-SD 4.21Å; Y72-M139 HydrophobicContact CD2-CB 4.03Å; Y72-M139 HydrophobicContact CD2-CE 4.35Å; Y72-M139 HydrophobicContact CE1-CE 3.17Å; Y72-M139 HydrophobicContact CE1-SD 4.43Å; Y72-M139 HydrophobicContact CE2-CB 4.16Å; Y72-M139 HydrophobicContact CE2-CE 4.06Å; Y72-M139 HydrophobicContact CG-CB 4.43Å; Y72-M139 HydrophobicContact CG-CE 4.07Å; Y72-M139 HydrophobicContact CG-SD 4.4Å; Y72-M139 VanDerWaalsContact CZ-CE 3.46Å
73Y96.9Very high85.1Confident2 Ų262.9 Ų62.91%0.00838%0.376CS..EExtended strand (participates in β ladder)trans-141.6146.3-177.3-58.2-69.8000112.6W32 T34 E71 C98 V149W32-Y73 AromaticContact CD1-CD2 3.53Å; W32-Y73 AromaticContact CD1-CG 3.65Å; W32-Y73 AromaticContact NE1-CD1 4Å; W32-Y73 AromaticContact NE1-CG 3.73Å; T34-Y73 WeakPolarHBondContact CG2-OH 3.26Å; E71-Y73 HydrophobicContact CB-CD2 4.2Å; E71-Y73 HydrophobicContact CB-CE2 3.33Å; E71-Y73 HydrophobicContact CG-CE2 4.3Å; E71-Y73 VanDerWaalsContact OE2-CE2 3.22Å; E71-Y73 WeakPolarHBondContact OE2-CE2 3.36Å; E71-Y73 PolarHBondContact OE2-OH 3.48Å; Y73-C98 PolarHBondContact N-O 2.8Å; Y73-C98 WeakPolarHBondContact O-CA 3.45Å; Y73-C98 WeakPolarHBondContact O-CB 3.48Å; Y73-C98 PolarHBondContact O-N 3.36Å; Y73-V149 HydrophobicContact CD1-CG2 3.98Å; Y73-V149 HydrophobicContact CE1-CB 4.29Å; Y73-V149 HydrophobicContact CE1-CG1 3.64Å; Y73-V149 HydrophobicContact CE1-CG2 3.72Å
74K97.3Very high86.1Confident44 Ų4463.4 Ų63.419%0.19138%0.375CS..EExtended strand (participates in β ladder)trans-109.8130.1154.7-68.7-176.8179.4-178.80108.7Y76 P94 N97 S133 S135 I142 D143K74-Y76 HydrophobicContact CB-CD2 4.37Å; K74-Y76 HydrophobicContact CB-CE2 3.39Å; K74-Y76 WeakPolarHBondContact CD-OH 3.49Å; K74-Y76 WeakPolarHBondContact O-CE2 3.34Å; K74-P94 HydrophobicContact CB-CB 4.41Å; K74-N97 WeakPolarHBondContact CG-OD1 3.29Å; K74-S133 VanDerWaalsContact O-CB 3.26Å; K74-S133 WeakPolarHBondContact O-CB 3.3Å; K74-S133 PolarHBondContact O-OG 2.93Å; K74-S135 PolarHBondContact N-OG 2.94Å; K74-I142 HydrophobicContact CG-CD1 4.32Å; K74-I142 HydrophobicContact CG-CG1 4.07Å; K74-D143 VanDerWaalsContact CE-OD1 3.3Å; K74-D143 WeakPolarHBondContact CE-OD1 3.26Å; K74-D143 IonicContact NZ-OD1 2.6Å; K74-D143 PolarHBondContact NZ-OD1 3.31Å; K74-D143 IonicContact NZ-OD2 3.97Å
75V97.5Very high87.9Confident1 Ų161.8 Ų61.81%0.00635%0.349CS..EExtended strand (participates in β ladder)trans-111.5128.7-175.5-176.10000108.7W32 P94 L95 L96 I131W32-V75 HydrophobicContact CD2-CG1 4.31Å; W32-V75 HydrophobicContact CD2-CG2 3.73Å; W32-V75 HydrophobicContact CE3-CG1 4.07Å; W32-V75 HydrophobicContact CE3-CG2 4.28Å; W32-V75 HydrophobicContact CG-CG2 3.93Å; W32-V75 HydrophobicContact CH2-CG1 4Å; W32-V75 HydrophobicContact CZ2-CG1 4.24Å; W32-V75 HydrophobicContact CZ2-CG2 4.26Å; W32-V75 HydrophobicContact CZ3-CG1 3.88Å; V75-P94 CarbonylContact O-C 3.51Å; V75-P94 WeakPolarHBondContact O-CA 3.24Å; V75-L95 PolarHBondContact O-N 2.75Å; V75-L96 HydrophobicContact CB-CB 4.21Å; V75-L96 PolarHBondContact N-O 3.29Å; V75-L96 PolarHBondContact O-N 2.82Å; V75-I131 HydrophobicContact CG1-CG2 3.26Å
76Y97.2Very high89.7Confident16 Ų1658.8 Ų58.86%0.06332%0.316CS..EExtended strand (participates in β ladder)trans-123.9143.9-172.5-61.2-94.3000110.5K74 I88 D92 P94 I131 I132K74-Y76 HydrophobicContact CB-CD2 4.37Å; K74-Y76 HydrophobicContact CB-CE2 3.39Å; K74-Y76 WeakPolarHBondContact CD-OH 3.49Å; K74-Y76 WeakPolarHBondContact O-CE2 3.34Å; Y76-I88 HydrophobicContact CD2-CD1 3.98Å; Y76-I88 HydrophobicContact CD2-CG2 4.21Å; Y76-I88 HydrophobicContact CE1-CD1 4.17Å; Y76-I88 HydrophobicContact CE2-CD1 3.48Å; Y76-I88 VanDerWaalsContact CE2-CD1 3.48Å; Y76-I88 HydrophobicContact CG-CG2 4.25Å; Y76-D92 HydrophobicContact CD1-CB 3.98Å; Y76-D92 HydrophobicContact CE1-CB 4.41Å; Y76-D92 WeakPolarHBondContact CE1-O 3.36Å; Y76-P94 HydrophobicContact CD1-CB 4.11Å; Y76-P94 HydrophobicContact CE1-CB 3.7Å; Y76-P94 HydrophobicContact CE1-CG 4.24Å; Y76-I131 CarbonylContact O-C 3.56Å; Y76-I131 VanDerWaalsContact O-CA 3.23Å; Y76-I131 WeakPolarHBondContact O-CA 3.38Å; Y76-I131 WeakPolarHBondContact O-CG2 3.29Å; Y76-I132 PolarHBondContact N-O 2.81Å; Y76-I132 PolarHBondContact O-N 2.88Å
77M95.9Very high91.6Very high55 Ų5556.4 Ų56.427%0.27130%0.302SS..EExtended strand (participates in β ladder)trans-89.8130161.4-175.8171.464.900108.6L95 L121 F123 Y129 Y130 I131M77-L95 HydrophobicContact CB-CD1 3.71Å; M77-L95 HydrophobicContact CB-CD2 4.36Å; M77-L95 HydrophobicContact CB-CG 4.13Å; M77-L121 HydrophobicContact CE-CB 4.29Å; M77-L121 HydrophobicContact CE-CD1 3.74Å; M77-L121 HydrophobicContact CE-CD2 3.35Å; M77-L121 HydrophobicContact CE-CG 3.95Å; M77-L121 HydrophobicContact SD-CD1 3.98Å; M77-F123 HydrophobicContact SD-CE1 4.26Å; M77-F123 HydrophobicContact SD-CZ 4.34Å; M77-Y129 HydrophobicContact SD-CD1 4.23Å; M77-Y130 CarbonylContact C-O 3.56Å; M77-Y130 VanDerWaalsContact CA-O 3.31Å; M77-Y130 WeakPolarHBondContact CA-O 3.48Å; M77-Y130 WeakPolarHBondContact CG-O 3.48Å; M77-I131 HydrophobicContact CB-CG1 4.44Å
78V96.6Very high93.3Very high8 Ų850.3 Ų50.35%0.04827%0.265CS..EExtended strand (participates in β ladder)trans-133.9154.4-170.7-63.80000111.5Q82 I88 Y130 I132V78-Q82 HydrophobicContact CB-CB 3.8Å; V78-Q82 VanDerWaalsContact CB-OE1 3.31Å; V78-Q82 HydrophobicContact CG1-CB 4.31Å; V78-Q82 HydrophobicContact CG2-CB 4.13Å; V78-I88 HydrophobicContact CG1-CG2 4.13Å; V78-Y130 PolarHBondContact N-O 2.86Å; V78-Y130 WeakPolarHBondContact O-CB 3.33Å; V78-I132 HydrophobicContact CB-CG1 4.47Å; V78-I132 HydrophobicContact CG1-CD1 4.02Å; V78-I132 HydrophobicContact CG1-CG1 3.86Å; V78-I132 HydrophobicContact CG2-CB 4.48Å; V78-I132 HydrophobicContact CG2-CD1 3.89Å; V78-I132 HydrophobicContact CG2-CG1 3.76Å; V78-I132 HydrophobicContact CG2-CG2 4.05Å
79P96.1Very high94.9Very high69 Ų6946.3 Ų46.345%0.44825%0.246SC..  trans-62.3167.116328.2-40.2000112.9E81 Q82 L83P79-E81 VanDerWaalsContact C-N 3.33Å; P79-E81 WeakPolarHBondContact CB-OE2 3.4Å; P79-E81 PolarHBondContact O-N 3.12Å; P79-Q82 HydrophobicContact CG-CB 4.29Å; P79-Q82 HydrophobicContact CG-CG 4.06Å; P79-Q82 PolarHBondContact O-N 3.23Å; P79-L83 PolarHBondContact O-N 2.83Å
80R95.9Very high95.7Very high114 Ų11452.9 Ų52.943%0.4326%0.261SS..Hα-helixtrans-59.8-41.7-174.5-175.4177.6175.4141.5-0.1112.7Q82 L83 E84 Y130R80-Q82 VanDerWaalsContact C-N 3.25Å; R80-Q82 PolarHBondContact O-N 3.39Å; R80-L83 WeakPolarHBondContact O-CB 3.37Å; R80-L83 PolarHBondContact O-N 2.88Å; R80-L83 VanDerWaalsContact O-N 3.15Å; R80-E84 IonicContact CZ-OE1 2.66Å; R80-E84 IonicContact NE-OE1 2.91Å; R80-E84 PolarHBondContact NE-OE1 2.81Å; R80-E84 IonicContact NH2-OE1 2.99Å; R80-E84 PolarHBondContact NH2-OE1 3.35Å; R80-E84 PolarHBondContact O-N 2.98Å; R80-E84 VanDerWaalsContact O-N 3.13Å; R80-Y130 HydrophobicContact CB-CD2 4.19Å; R80-Y130 HydrophobicContact CB-CE2 3.52Å; R80-Y130 HydrophobicContact CG-CE2 4.09Å
81E96.7Very high95.8Very high129 Ų12955 Ų5560%0.60328%0.284SS*.Hα-helixtrans-60.6-40.6-175.9-61.272.1-156.200110.6P79 E84 S85P79-E81 VanDerWaalsContact C-N 3.33Å; P79-E81 WeakPolarHBondContact CB-OE2 3.4Å; P79-E81 PolarHBondContact O-N 3.12Å; E81-E84 PolarHBondContact O-N 2.84Å; E81-S85 PolarHBondContact O-N 2.83Å; E81-S85 PolarHBondContact O-OG 2.8Å
82Q97.3Very high95.8Very high18 Ų1854.5 Ų54.58%0.08428%0.283CS..Hα-helixtrans-70.9-30.3178.7-77.8-169.9-42.300113.6V78 P79 R80 C86 T87 D92V78-Q82 HydrophobicContact CB-CB 3.8Å; V78-Q82 VanDerWaalsContact CB-OE1 3.31Å; V78-Q82 HydrophobicContact CG1-CB 4.31Å; V78-Q82 HydrophobicContact CG2-CB 4.13Å; P79-Q82 HydrophobicContact CG-CB 4.29Å; P79-Q82 HydrophobicContact CG-CG 4.06Å; P79-Q82 PolarHBondContact O-N 3.23Å; R80-Q82 VanDerWaalsContact C-N 3.25Å; R80-Q82 PolarHBondContact O-N 3.39Å; Q82-C86 WeakPolarHBondContact O-CA 3.23Å; Q82-C86 PolarHBondContact O-N 3.12Å; Q82-T87 WeakPolarHBondContact CB-O 3.27Å; Q82-T87 WeakPolarHBondContact CG-O 3.27Å; Q82-T87 PolarHBondContact NE2-O 3.4Å; Q82-T87 PolarHBondContact O-N 2.81Å; Q82-T87 VanDerWaalsContact O-N 3.13Å; Q82-D92 PolarHBondContact NE2-OD2 2.79Å
83L96.4Very high95.7Very high15 Ų1557.3 Ų57.38%0.07931%0.305CS..Hα-helixtrans-65-44.9170.6175.884.2000111P79 R80 C86 Y130 I132 K156 V158P79-L83 PolarHBondContact O-N 2.83Å; R80-L83 WeakPolarHBondContact O-CB 3.37Å; R80-L83 PolarHBondContact O-N 2.88Å; R80-L83 VanDerWaalsContact O-N 3.15Å; L83-C86 PolarHBondContact O-N 3.1Å; L83-Y130 HydrophobicContact CB-CG 4.34Å; L83-Y130 HydrophobicContact CD2-CD1 3.48Å; L83-Y130 VanDerWaalsContact CD2-CD1 3.48Å; L83-Y130 HydrophobicContact CD2-CE1 3.89Å; L83-Y130 HydrophobicContact CD2-CG 4.06Å; L83-Y130 HydrophobicContact CG-CD1 4.41Å; L83-I132 HydrophobicContact CB-CG2 4.44Å; L83-I132 HydrophobicContact CD1-CG2 3.37Å; L83-I132 HydrophobicContact CG-CG2 4.45Å; L83-K156 HydrophobicContact CD1-CB 3.61Å; L83-K156 HydrophobicContact CD1-CD 3.74Å; L83-K156 HydrophobicContact CD1-CG 4.04Å; L83-K156 HydrophobicContact CG-CD 4.37Å; L83-V158 HydrophobicContact CD2-CG2 4.16Å
84E95.6Very high95.6Very high129 Ų12959 Ų5960%0.60332%0.316SS*.Hα-helixtrans-69.3-40.3-176.3-68.9-179-174.700111.4R80 E81R80-E84 IonicContact CZ-OE1 2.66Å; R80-E84 IonicContact NE-OE1 2.91Å; R80-E84 PolarHBondContact NE-OE1 2.81Å; R80-E84 IonicContact NH2-OE1 2.99Å; R80-E84 PolarHBondContact NH2-OE1 3.35Å; R80-E84 PolarHBondContact O-N 2.98Å; R80-E84 VanDerWaalsContact O-N 3.13Å; E81-E84 PolarHBondContact O-N 2.84Å
85S97.2Very high95.4Very high56 Ų5658.4 Ų58.439%0.39232%0.315SS..Hα-helixtrans-81.9-15.3175.260.70000114.2E81 T87E81-S85 PolarHBondContact O-N 2.83Å; E81-S85 PolarHBondContact O-OG 2.8Å; S85-T87 PolarHBondContact OG-OG1 2.79Å
86C97.7Very high95.3Very high9 Ų958.9 Ų58.96%0.06132%0.317CS..THydrogen-bonded Turntrans51.251.3-167.1-720000112.2Q82 L83 T134 E146 G147 C150 K151Q82-C86 WeakPolarHBondContact O-CA 3.23Å; Q82-C86 PolarHBondContact O-N 3.12Å; L83-C86 PolarHBondContact O-N 3.1Å; C86-T134 WeakPolarHBondContact O-CG2 3.24Å; C86-E146 CarbonylContact O-C 3.54Å; C86-E146 WeakPolarHBondContact O-CA 3.35Å; C86-G147 PolarHBondContact O-N 3.21Å; C86-C150 HydrophobicContact CB-CB 3.73Å; C86-C150 WeakPolarHBondContact CB-SG 3.19Å; C86-C150 WeakPolarHBondContact SG-CB 3.07Å; C86-C150 CovalentContact SG-SG 2.05Å; C86-C150 PolarHBondContact SG-SG 3.34Å; C86-K151 HydrophobicContact CB-CB 4.34Å
87T97.7Very high95.2Very high40 Ų4061.6 Ų61.625%0.24533%0.333CS..BIsolated β-bridgetrans-127.5140.9178.457.60000111.3Q82 S85 Q145 E146Q82-T87 WeakPolarHBondContact CB-O 3.27Å; Q82-T87 WeakPolarHBondContact CG-O 3.27Å; Q82-T87 PolarHBondContact NE2-O 3.4Å; Q82-T87 PolarHBondContact O-N 2.81Å; Q82-T87 VanDerWaalsContact O-N 3.13Å; S85-T87 PolarHBondContact OG-OG1 2.79Å; T87-Q145 CarbonylContact C-O 3.55Å; T87-Q145 VanDerWaalsContact CA-O 3.31Å; T87-Q145 WeakPolarHBondContact CA-O 3.33Å; T87-E146 HydrophobicContact CG2-CB 4.12Å; T87-E146 HydrophobicContact CG2-CG 3.77Å
88I97.3Very high95.1Very high12 Ų1259.3 Ų59.36%0.06232%0.322CS..  trans-117159.3171.261.6167.7000110.6Y76 V78 I132 T134 Q145Y76-I88 HydrophobicContact CD2-CD1 3.98Å; Y76-I88 HydrophobicContact CD2-CG2 4.21Å; Y76-I88 HydrophobicContact CE1-CD1 4.17Å; Y76-I88 HydrophobicContact CE2-CD1 3.48Å; Y76-I88 VanDerWaalsContact CE2-CD1 3.48Å; Y76-I88 HydrophobicContact CG-CG2 4.25Å; V78-I88 HydrophobicContact CG1-CG2 4.13Å; I88-I132 HydrophobicContact CG2-CD1 3.96Å; I88-I132 HydrophobicContact CG2-CG1 4.32Å; I88-T134 VanDerWaalsContact CD1-OG1 3.27Å; I88-T134 WeakPolarHBondContact CD1-OG1 3.33Å; I88-T134 HydrophobicContact CG1-CG2 4.3Å; I88-T134 WeakPolarHBondContact CG1-OG1 3.49Å; I88-T134 HydrophobicContact CG2-CG2 4.02Å; I88-Q145 HydrophobicContact CG1-CB 4.04Å; I88-Q145 HydrophobicContact CG1-CG 4.39Å; I88-Q145 PolarHBondContact N-O 2.88Å
89T94.6Very high95Very high69 Ų6961.9 Ų61.942%0.42334%0.338SS..  trans-106161.917469.60000111.2A91 D92T89-A91 PolarHBondContact O-N 3.07Å; T89-D92 WeakPolarHBondContact CA-OD2 3.28Å; T89-D92 PolarHBondContact N-OD2 2.93Å; T89-D92 WeakPolarHBondContact O-CB 3.33Å; T89-D92 PolarHBondContact O-N 2.92Å; T89-D92 VanDerWaalsContact O-N 3.13Å; T89-D92 PolarHBondContact OG1-OD1 2.88Å; T89-D92 PolarHBondContact OG1-OD2 2.85Å
90K90.6Very high94.7Very high184 Ų18464 Ų6480%0.834%0.34SS*.THydrogen-bonded Turntrans-63.9-19.8174.6-70.9-178.2-179.9-179.80113.9D92K90-D92 VanDerWaalsContact C-N 3.32Å
91A90.3Very high94.3Very high86 Ų8660.7 Ų60.771%0.71133%0.333SS*.THydrogen-bonded Turntrans-79.6-19.6177.500000112.1T89 T93T89-A91 PolarHBondContact O-N 3.07Å; A91-T93 PolarHBondContact O-N 3.2Å
92D91.9Very high93.7Very high41 Ų4159 Ų5922%0.21933%0.328CS..PPolyproline II helixtrans-70.5124.4-178.7-62.3-41000110Y76 Q82 T89 K90Y76-D92 HydrophobicContact CD1-CB 3.98Å; Y76-D92 HydrophobicContact CE1-CB 4.41Å; Y76-D92 WeakPolarHBondContact CE1-O 3.36Å; Q82-D92 PolarHBondContact NE2-OD2 2.79Å; T89-D92 WeakPolarHBondContact CA-OD2 3.28Å; T89-D92 PolarHBondContact N-OD2 2.93Å; T89-D92 WeakPolarHBondContact O-CB 3.33Å; T89-D92 PolarHBondContact O-N 2.92Å; T89-D92 VanDerWaalsContact O-N 3.13Å; T89-D92 PolarHBondContact OG1-OD1 2.88Å; T89-D92 PolarHBondContact OG1-OD2 2.85Å; K90-D92 VanDerWaalsContact C-N 3.32Å
93T92.9Very high93.3Very high106 Ų10662.7 Ų62.765%0.6535%0.346SS*.PPolyproline II helixtrans-93.1129.2-179.8-59.80000109.2A91A91-T93 PolarHBondContact O-N 3.2Å
94P94.3Very high93Very high39 Ų3967.2 Ų67.225%0.25337%0.37SS..PPolyproline II helixtrans-68.9139.2-179.327.8-33.4000111.2K74 V75 Y76 N97K74-P94 HydrophobicContact CB-CB 4.41Å; V75-P94 CarbonylContact O-C 3.51Å; V75-P94 WeakPolarHBondContact O-CA 3.24Å; Y76-P94 HydrophobicContact CD1-CB 4.11Å; Y76-P94 HydrophobicContact CE1-CB 3.7Å; Y76-P94 HydrophobicContact CE1-CG 4.24Å; P94-N97 VanDerWaalsContact CB-OD1 3.27Å; P94-N97 WeakPolarHBondContact CB-OD1 3.25Å; P94-N97 VanDerWaalsContact CG-OD1 3.23Å; P94-N97 WeakPolarHBondContact CG-OD1 3.32Å
95L93.8Very high92.9Very high31 Ų3163 Ų6316%0.16235%0.352CS..SBendtrans-74.1-37.8170.8-63.8-174.6000111.9V75 M77 F107 L121 I131V75-L95 PolarHBondContact O-N 2.75Å; M77-L95 HydrophobicContact CB-CD1 3.71Å; M77-L95 HydrophobicContact CB-CD2 4.36Å; M77-L95 HydrophobicContact CB-CG 4.13Å; L95-F107 HydrophobicContact CB-CD1 4.19Å; L95-F107 HydrophobicContact CB-CE1 4.24Å; L95-F107 HydrophobicContact CD1-CE1 4.27Å; L95-F107 HydrophobicContact CD2-CE1 4.18Å; L95-F107 HydrophobicContact CD2-CZ 4.32Å; L95-F107 HydrophobicContact CG-CE1 4.48Å; L95-F107 WeakPolarHBondContact O-CD2 3.12Å; L95-L121 HydrophobicContact CD1-CD1 4.27Å; L95-L121 HydrophobicContact CD2-CD1 3.74Å; L95-L121 HydrophobicContact CD2-CD2 4.26Å; L95-L121 HydrophobicContact CD2-CG 4.47Å; L95-I131 HydrophobicContact CD1-CD1 4.15Å; L95-I131 HydrophobicContact CD1-CG1 4.41Å
96L94.4Very high92.7Very high10 Ų1066 Ų665%0.05236%0.359CS..EExtended strand (participates in β ladder)trans-144.3132.4-174.5-175.965.9000109.6I57 V75 V105 F107I57-L96 HydrophobicContact CG2-CD2 4.08Å; V75-L96 HydrophobicContact CB-CB 4.21Å; V75-L96 PolarHBondContact N-O 3.29Å; V75-L96 PolarHBondContact O-N 2.82Å; L96-V105 HydrophobicContact CD1-CB 4.32Å; L96-V105 HydrophobicContact CD1-CG1 3.62Å; L96-F107 HydrophobicContact CB-CB 4.2Å; L96-F107 HydrophobicContact CD1-CB 4.13Å
97N95.9Very high92.6Very high73 Ų7368.7 Ų68.739%0.3937%0.369SS..EExtended strand (participates in β ladder)trans-114109.5177.4-69.5-32.6000109.5K74 P94 V99K74-N97 WeakPolarHBondContact CG-OD1 3.29Å; P94-N97 VanDerWaalsContact CB-OD1 3.27Å; P94-N97 WeakPolarHBondContact CB-OD1 3.25Å; P94-N97 VanDerWaalsContact CG-OD1 3.23Å; P94-N97 WeakPolarHBondContact CG-OD1 3.32Å; N97-V99 PolarHBondContact O-N 3.3Å
98C94.6Very high92.4Very high7 Ų769.9 Ų69.95%0.04738%0.377CS..EExtended strand (participates in β ladder)trans-97.872.4-176.1-51.50000109.5C59 Y72 Y73C59-C98 HydrophobicContact CB-CB 3.57Å; C59-C98 WeakPolarHBondContact CB-SG 3.23Å; C59-C98 WeakPolarHBondContact SG-CB 3.18Å; C59-C98 CovalentContact SG-SG 2Å; C59-C98 PolarHBondContact SG-SG 3.45Å; Y72-C98 WeakPolarHBondContact CA-O 3.35Å; Y73-C98 PolarHBondContact N-O 2.8Å; Y73-C98 WeakPolarHBondContact O-CA 3.45Å; Y73-C98 WeakPolarHBondContact O-CB 3.48Å; Y73-C98 PolarHBondContact O-N 3.36Å
99V93.6Very high92.3Very high62 Ų6269.4 Ų69.438%0.37637%0.374SS..  trans-112.1-9.2-178.1-64.40000113.5N97 P101 I142N97-V99 PolarHBondContact O-N 3.3Å; V99-P101 VanDerWaalsContact O-CD 3.27Å; V99-P101 WeakPolarHBondContact O-CD 3.29Å; V99-I142 HydrophobicContact CG1-CD1 3.37Å
100K90.1Very high92.2Very high115 Ų11570.7 Ų70.750%0.537%0.374SS..  trans-108.294.3-175.8-63.6-174.1-178.3-179.90109.6D102 V105K100-D102 PolarHBondContact O-N 2.8Å; K100-V105 HydrophobicContact CB-CG2 4.19Å
101P86.4Confident92.4Very high44 Ų4461.9 Ų61.929%0.28634%0.336SS..THydrogen-bonded Turntrans-71.9-17.3-177.630.2-36.3000113.4R61 V62 V70 V99R61-P101 WeakPolarHBondContact CA-O 3.21Å; V62-P101 PolarHBondContact N-O 2.73Å; V70-P101 HydrophobicContact CG1-CB 3.59Å; V70-P101 HydrophobicContact CG1-CG 4.29Å; V70-P101 HydrophobicContact CG2-CB 4.11Å; V99-P101 VanDerWaalsContact O-CD 3.27Å; V99-P101 WeakPolarHBondContact O-CD 3.29Å
102D86.1Confident92.4Very high92 Ų9259.6 Ų59.649%0.49231%0.31SS..THydrogen-bonded Turntrans-82.8-9.3-177.663.8-48.4000113.8R61 K100R61-D102 VanDerWaalsContact CD-O 3.24Å; R61-D102 WeakPolarHBondContact CD-O 3.38Å; R61-D102 PolarHBondContact NE-O 3.37Å; K100-D102 PolarHBondContact O-N 2.8Å
103Q88Confident92.1Very high97 Ų9761.4 Ų61.445%0.45332%0.317SS..SBendtrans-137.3143.1-172.2-66.4174.418.100111.7V105Q103-V105 PolarHBondContact O-N 2.8Å
104D89.1Confident91.8Very high109 Ų10963.9 Ų63.958%0.58332%0.319SS*.  trans-70.9112.3167.1-69.5-40000108.8P60 R61P60-D104 WeakPolarHBondContact CA-OD1 3.23Å; R61-D104 WeakPolarHBondContact CB-OD1 3.48Å; R61-D104 PolarHBondContact N-OD1 3.14Å
105V93.8Very high91.2Very high40 Ų4063.1 Ų63.124%0.24232%0.315CS..EExtended strand (participates in β ladder)trans-104.5127.9175.1-165.90000108C59 L96 K100 Q103C59-V105 PolarHBondContact N-O 3.45Å; C59-V105 PolarHBondContact O-N 3.45Å; C59-V105 VanDerWaalsContact O-N 3.12Å; L96-V105 HydrophobicContact CD1-CB 4.32Å; L96-V105 HydrophobicContact CD1-CG1 3.62Å; K100-V105 HydrophobicContact CB-CG2 4.19Å; Q103-V105 PolarHBondContact O-N 2.8Å
106K94.4Very high90.4Very high121 Ų12167.8 Ų67.853%0.52635%0.347SS..EExtended strand (participates in β ladder)trans-136.3151.118070.2177.5-171.5165.20113.5D56 I57 V58D56-K106 IonicContact OD2-NZ 3.51Å; D56-K106 PolarHBondContact OD2-NZ 3.49Å; I57-K106 CarbonylContact O-C 3.6Å; I57-K106 WeakPolarHBondContact O-CA 3.24Å; I57-K106 WeakPolarHBondContact O-CB 3.38Å; V58-K106 HydrophobicContact CB-CB 4.36Å; V58-K106 HydrophobicContact CG1-CB 4.44Å; V58-K106 HydrophobicContact CG2-CB 3.89Å; V58-K106 HydrophobicContact CG2-CD 4.47Å
107F94.5Very high89.6Confident65 Ų6571.7 Ų71.729%0.28537%0.368SS..EExtended strand (participates in β ladder)trans-120128.9171.6-174.2-105.3000109.5I57 L95 L96 L109 L121I57-F107 PolarHBondContact N-O 2.88Å; I57-F107 PolarHBondContact O-N 2.66Å; L95-F107 HydrophobicContact CB-CD1 4.19Å; L95-F107 HydrophobicContact CB-CE1 4.24Å; L95-F107 HydrophobicContact CD1-CE1 4.27Å; L95-F107 HydrophobicContact CD2-CE1 4.18Å; L95-F107 HydrophobicContact CD2-CZ 4.32Å; L95-F107 HydrophobicContact CG-CE1 4.48Å; L95-F107 WeakPolarHBondContact O-CD2 3.12Å; L96-F107 HydrophobicContact CB-CB 4.2Å; L96-F107 HydrophobicContact CD1-CB 4.13Å; F107-L109 HydrophobicContact CD1-CD2 4.1Å; F107-L109 HydrophobicContact CD1-CG 4.14Å; F107-L109 HydrophobicContact CE1-CD2 3.59Å; F107-L109 HydrophobicContact CE1-CG 4.1Å; F107-L121 HydrophobicContact CE1-CD1 4.18Å; F107-L121 HydrophobicContact CZ-CD1 4.44Å
108T94.3Very high88.4Confident64 Ų6476.5 Ų76.539%0.39339%0.393SS..EExtended strand (participates in β ladder)trans-100.3112.2178.9-580000109.7K54 L55 D56K54-T108 HydrophobicContact CB-CG2 4.35Å; L55-T108 CarbonylContact O-C 3.39Å; L55-T108 WeakPolarHBondContact O-CA 3.27Å; D56-T108 VanDerWaalsContact OD1-CB 3.25Å; D56-T108 WeakPolarHBondContact OD1-CB 3.29Å; D56-T108 WeakPolarHBondContact OD1-CG2 3.46Å; D56-T108 PolarHBondContact OD1-OG1 3.46Å
109L94.3Very high87.2Confident2 Ų286.5 Ų86.51%0.0143%0.43CS..EExtended strand (participates in β ladder)trans-77.3133.8166.8-67.1164.7000109.1K54 L55 I57 F107 F111 L121 F123 I131 M159K54-L109 CarbonylContact C-O 3.56Å; K54-L109 VanDerWaalsContact CA-O 3.23Å; K54-L109 WeakPolarHBondContact CA-O 3.42Å; L55-L109 HydrophobicContact CB-CB 4.3Å; L55-L109 HydrophobicContact CD2-CD1 4.12Å; L55-L109 PolarHBondContact N-O 3.31Å; L55-L109 PolarHBondContact O-N 3.29Å; I57-L109 HydrophobicContact CD1-CD1 3.83Å; I57-L109 HydrophobicContact CG1-CD1 4.43Å; F107-L109 HydrophobicContact CD1-CD2 4.1Å; F107-L109 HydrophobicContact CD1-CG 4.14Å; F107-L109 HydrophobicContact CE1-CD2 3.59Å; F107-L109 HydrophobicContact CE1-CG 4.1Å; L109-F111 HydrophobicContact CB-CE2 4.49Å; L109-F111 HydrophobicContact CB-CZ 4.49Å; L109-L121 HydrophobicContact CD2-CD1 3.56Å; L109-F123 HydrophobicContact CD2-CE2 4.33Å; L109-F123 HydrophobicContact CD2-CZ 3.87Å; L109-I131 HydrophobicContact CD1-CD1 3.72Å; L109-M159 HydrophobicContact CD1-CE 4.37Å; L109-M159 HydrophobicContact CD1-SD 3.97Å
110K93.4Very high86.4Confident96 Ų9684.8 Ų84.842%0.41742%0.424SS..EExtended strand (participates in β ladder)trans-118.7117.9169.3-175.2179.1172.8-151.10107.5K54 Q112 F123K54-K110 HydrophobicContact CG-CG 4.35Å; K110-Q112 VanDerWaalsContact C-N 3.33Å; K110-Q112 VanDerWaalsContact CD-OE1 3.25Å; K110-Q112 HydrophobicContact CG-CB 4.44Å; K110-Q112 HydrophobicContact CG-CG 4.43Å; K110-Q112 PolarHBondContact O-N 3.21Å; K110-F123 WeakPolarHBondContact O-CD2 3.31Å
111F93.5Very high86.4Confident0 Ų081.1 Ų81.10%041%0.41CS..  trans-76.987-178.7-64.3-82.8000108.9L27 P49 Q50 I51 G52 D53 L55 L109 F123 M159 V161L27-F111 HydrophobicContact CD1-CE2 3.94Å; P49-F111 HydrophobicContact CB-CD1 3.92Å; P49-F111 HydrophobicContact CB-CD2 3.65Å; P49-F111 HydrophobicContact CB-CE1 3.73Å; P49-F111 HydrophobicContact CB-CE2 3.46Å; P49-F111 VanDerWaalsContact CB-CE2 3.46Å; P49-F111 HydrophobicContact CB-CG 3.89Å; P49-F111 HydrophobicContact CB-CZ 3.5Å; P49-F111 VanDerWaalsContact CB-CZ 3.5Å; P49-F111 HydrophobicContact CG-CD1 3.8Å; P49-F111 HydrophobicContact CG-CD2 4.38Å; P49-F111 HydrophobicContact CG-CE1 3.36Å; P49-F111 HydrophobicContact CG-CE2 4.01Å; P49-F111 HydrophobicContact CG-CG 4.3Å; P49-F111 HydrophobicContact CG-CZ 3.48Å; P49-F111 VanDerWaalsContact CG-CZ 3.48Å; Q50-F111 WeakPolarHBondContact O-CB 3.18Å; I51-F111 CarbonylContact C-O 3.53Å; I51-F111 WeakPolarHBondContact CA-O 3.25Å; G52-F111 PolarHBondContact N-O 2.87Å; D53-F111 HydrophobicContact CB-CD2 3.92Å; D53-F111 WeakPolarHBondContact O-CD2 3.29Å; D53-F111 PolarHBondContact O-N 2.72Å; L55-F111 HydrophobicContact CB-CE2 3.82Å; L55-F111 HydrophobicContact CB-CZ 4.32Å; L55-F111 HydrophobicContact CD2-CZ 4.34Å; L109-F111 HydrophobicContact CB-CE2 4.49Å; L109-F111 HydrophobicContact CB-CZ 4.49Å; F111-F123 HydrophobicContact CB-CB 4.43Å; F111-F123 HydrophobicContact CD1-CB 4.14Å; F111-F123 AromaticContact CD1-CD1 3.9Å; F111-F123 HydrophobicContact CD1-CD1 3.9Å; F111-F123 HydrophobicContact CD1-CD2 4.15Å; F111-F123 HydrophobicContact CD1-CE1 4.39Å; F111-F123 AromaticContact CD1-CG 3.78Å; F111-F123 HydrophobicContact CD1-CG 3.78Å; F111-F123 HydrophobicContact CE1-CD1 4.15Å; F111-F123 HydrophobicContact CE1-CE1 4.26Å; F111-F123 HydrophobicContact CE1-CG 4.45Å; F111-M159 HydrophobicContact CE1-CB 4.48Å; F111-M159 HydrophobicContact CE1-SD 3.78Å; F111-M159 HydrophobicContact CZ-SD 3.67Å; F111-V161 HydrophobicContact CD1-CG1 4.41Å; F111-V161 HydrophobicContact CD1-CG2 3.87Å; F111-V161 HydrophobicContact CE1-CG2 4.06Å
112Q90.9Very high86.6Confident37 Ų3783.2 Ų83.217%0.17342%0.416CS..  trans-132.3145-178.765.4-175.38.100109.9K110 F114 F123K110-Q112 VanDerWaalsContact C-N 3.33Å; K110-Q112 VanDerWaalsContact CD-OE1 3.25Å; K110-Q112 HydrophobicContact CG-CB 4.44Å; K110-Q112 HydrophobicContact CG-CG 4.43Å; K110-Q112 PolarHBondContact O-N 3.21Å; Q112-F114 VanDerWaalsContact C-N 3.34Å; Q112-F114 WeakPolarHBondContact CG-O 3.26Å; Q112-F114 PolarHBondContact NE2-O 3.37Å; Q112-F123 PolarHBondContact O-N 3.39Å
113E86.9Confident87Confident79 Ų7978.9 Ų78.937%0.36939%0.393SS..SBendtrans-73.9-28179.6-68.5-179.6-17100112.5I51 F123 F124I51-E113 HydrophobicContact CD1-CG 4.39Å; E113-F123 WeakPolarHBondContact CA-O 3.37Å; E113-F123 WeakPolarHBondContact CG-O 3.36Å; E113-F124 HydrophobicContact CB-CE1 4.49Å; E113-F124 HydrophobicContact CG-CD1 4.31Å
114F85Confident87.3Confident159 Ų15977.7 Ų77.770%0.69739%0.386SS*.  trans-121.4122.4179.5-60.2-69.3000110.4Q112Q112-F114 VanDerWaalsContact C-N 3.34Å; Q112-F114 WeakPolarHBondContact CG-O 3.26Å; Q112-F114 PolarHBondContact NE2-O 3.37Å
115S82.5Confident87.4Confident22 Ų2279.2 Ų79.215%0.15439%0.388CS..  trans-98124.9171.5170.70000110.9N117 G120S115-N117 PolarHBondContact O-N 3.29Å; S115-N117 PolarHBondContact OG-N 3.03Å; S115-N117 VanDerWaalsContact OG-N 3.12Å; S115-N117 PolarHBondContact OG-O 3.16Å; S115-G120 WeakPolarHBondContact OG-CA 3.42Å
116P77.6Confident87.3Confident129 Ų12979.6 Ų79.684%0.83840%0.399SS*.SBendtrans-70.7-13172.329.6-33.9000112.9
117N76.9Confident87.3Confident93 Ų9378.4 Ų78.450%0.49739%0.394SS..SBendtrans-89.2130.9172.7179.48.8000109.5S115 W119 G120S115-N117 PolarHBondContact O-N 3.29Å; S115-N117 PolarHBondContact OG-N 3.03Å; S115-N117 VanDerWaalsContact OG-N 3.12Å; S115-N117 PolarHBondContact OG-O 3.16Å; N117-W119 PolarHBondContact O-N 2.96Å; N117-W119 PolarHBondContact OD1-N 2.91Å; N117-G120 PolarHBondContact O-N 3.42Å
118L69.9Low87.4Confident173 Ų17376.8 Ų76.891%0.90639%0.388SS*.THydrogen-bonded Turntrans-56.6-26.6174.2-74161.9000113.3
119W69.3Low87.5Confident218 Ų21875.3 Ų75.383%0.82638%0.376SS*.THydrogen-bonded Turntrans-106.87.5175.9-59.499.6000113N117N117-W119 PolarHBondContact O-N 2.96Å; N117-W119 PolarHBondContact OD1-N 2.91Å
120G78.1Confident87.7Confident25 Ų2575.8 Ų75.826%0.25838%0.377SS..  trans-82.6153.7-177.100000111.7S115 N117S115-G120 WeakPolarHBondContact OG-CA 3.42Å; N117-G120 PolarHBondContact O-N 3.42Å
121L88.4Confident87.9Confident38 Ų3871.2 Ų71.220%0.19936%0.358CS..  trans-83.1140.5-172.4-49.7-177.8000110.3M77 L95 F107 L109 F123M77-L121 HydrophobicContact CE-CB 4.29Å; M77-L121 HydrophobicContact CE-CD1 3.74Å; M77-L121 HydrophobicContact CE-CD2 3.35Å; M77-L121 HydrophobicContact CE-CG 3.95Å; M77-L121 HydrophobicContact SD-CD1 3.98Å; L95-L121 HydrophobicContact CD1-CD1 4.27Å; L95-L121 HydrophobicContact CD2-CD1 3.74Å; L95-L121 HydrophobicContact CD2-CD2 4.26Å; L95-L121 HydrophobicContact CD2-CG 4.47Å; F107-L121 HydrophobicContact CE1-CD1 4.18Å; F107-L121 HydrophobicContact CZ-CD1 4.44Å; L109-L121 HydrophobicContact CD2-CD1 3.56Å; L121-F123 HydrophobicContact CB-CD2 4.48Å; L121-F123 HydrophobicContact CB-CE2 3.58Å; L121-F123 HydrophobicContact CB-CZ 3.76Å; L121-F123 HydrophobicContact CD1-CE2 4.43Å; L121-F123 HydrophobicContact CD1-CZ 4Å
122E92.5Very high88.1Confident89 Ų8971.2 Ų71.242%0.41636%0.358SS..  trans-115.4128.8178.7-64.5-176.4157.400110.1F124 Y129E122-F124 HydrophobicContact CB-CE2 4.24Å; E122-F124 HydrophobicContact CB-CZ 4.44Å; E122-Y129 WeakPolarHBondContact O-CE1 3.36Å; E122-Y129 PolarHBondContact O-OH 3.22Å; E122-Y129 VanDerWaalsContact O-OH 3.1Å
123F94.2Very high88.4Confident1 Ų169.4 Ų69.40%0.00435%0.349CS..  trans-118.1124.1-175.7-63.1-80000110.2I51 M77 L109 K110 F111 Q112 E113 L121 Y129 M159 V161I51-F123 WeakPolarHBondContact CD1-O 3.43Å; M77-F123 HydrophobicContact SD-CE1 4.26Å; M77-F123 HydrophobicContact SD-CZ 4.34Å; L109-F123 HydrophobicContact CD2-CE2 4.33Å; L109-F123 HydrophobicContact CD2-CZ 3.87Å; K110-F123 WeakPolarHBondContact O-CD2 3.31Å; F111-F123 HydrophobicContact CB-CB 4.43Å; F111-F123 HydrophobicContact CD1-CB 4.14Å; F111-F123 AromaticContact CD1-CD1 3.9Å; F111-F123 HydrophobicContact CD1-CD1 3.9Å; F111-F123 HydrophobicContact CD1-CD2 4.15Å; F111-F123 HydrophobicContact CD1-CE1 4.39Å; F111-F123 AromaticContact CD1-CG 3.78Å; F111-F123 HydrophobicContact CD1-CG 3.78Å; F111-F123 HydrophobicContact CE1-CD1 4.15Å; F111-F123 HydrophobicContact CE1-CE1 4.26Å; F111-F123 HydrophobicContact CE1-CG 4.45Å; Q112-F123 PolarHBondContact O-N 3.39Å; E113-F123 WeakPolarHBondContact CA-O 3.37Å; E113-F123 WeakPolarHBondContact CG-O 3.36Å; L121-F123 HydrophobicContact CB-CD2 4.48Å; L121-F123 HydrophobicContact CB-CE2 3.58Å; L121-F123 HydrophobicContact CB-CZ 3.76Å; L121-F123 HydrophobicContact CD1-CE2 4.43Å; L121-F123 HydrophobicContact CD1-CZ 4Å; F123-Y129 WeakPolarHBondContact CA-OH 3.49Å; F123-Y129 HydrophobicContact CB-CE2 4.42Å; F123-Y129 AromaticContact CD1-CD1 3.84Å; F123-Y129 HydrophobicContact CD1-CD1 3.84Å; F123-Y129 AromaticContact CD1-CD2 3.77Å; F123-Y129 HydrophobicContact CD1-CD2 3.77Å; F123-Y129 AromaticContact CD1-CE1 3.85Å; F123-Y129 HydrophobicContact CD1-CE1 3.85Å; F123-Y129 AromaticContact CD1-CE2 3.79Å; F123-Y129 HydrophobicContact CD1-CE2 3.79Å; F123-Y129 AromaticContact CD1-CG 3.79Å; F123-Y129 HydrophobicContact CD1-CG 3.79Å; F123-Y129 AromaticContact CD1-CZ 3.83Å; F123-Y129 AromaticContact CE1-CD1 3.81Å; F123-Y129 HydrophobicContact CE1-CD1 3.81Å; F123-Y129 HydrophobicContact CE1-CD2 4.31Å; F123-Y129 HydrophobicContact CE1-CE1 4.18Å; F123-Y129 AromaticContact CE1-CG 3.88Å; F123-Y129 HydrophobicContact CE1-CG 3.88Å; F123-M159 HydrophobicContact CE1-CE 4.28Å; F123-V161 HydrophobicContact CB-CG1 4.36Å; F123-V161 HydrophobicContact CB-CG2 4.49Å; F123-V161 HydrophobicContact CD1-CG2 4.21Å
124F93.3Very high89Confident72 Ų7265.7 Ų65.732%0.31633%0.332SS..  trans-107.6140.6178.3-61.3-79.2000110.6E113 E122 K127 Y129E113-F124 HydrophobicContact CB-CE1 4.49Å; E113-F124 HydrophobicContact CG-CD1 4.31Å; E122-F124 HydrophobicContact CB-CE2 4.24Å; E122-F124 HydrophobicContact CB-CZ 4.44Å; F124-K127 HydrophobicContact CB-CD 3.96Å; F124-K127 HydrophobicContact CB-CG 4.15Å; F124-K127 HydrophobicContact CD2-CD 4.28Å; F124-K127 PolarHBondContact O-N 3.34Å; F124-Y129 WeakPolarHBondContact CD2-OH 3.46Å; F124-Y129 PolarHBondContact N-OH 3.05Å
125K92.6Very high89.6Confident141 Ų14158.1 Ų58.161%0.61330%0.299SS*.THydrogen-bonded Turntrans-59.8138.2172.7179.4166.7-173.8179.30110.8I51 K127 G162I51-K125 HydrophobicContact CG1-CB 4.36Å; K125-K127 VanDerWaalsContact C-N 3.29Å; K125-G162 VanDerWaalsContact CE-O 3.24Å; K125-G162 WeakPolarHBondContact CE-O 3.38Å
126G91.1Very high90.2Very high47 Ų4760.6 Ų60.649%0.48531%0.31SS..THydrogen-bonded Turntrans80.15.4179.700000114.6V161G126-V161 PolarHBondContact N-O 2.95Å
127K93.8Very high90.9Very high97 Ų9755 Ų5542%0.42228%0.276SS..  trans-106.3149.5174.7-65.8-164.6-175.8178.10112.1F124 K125 Y129 V161F124-K127 HydrophobicContact CB-CD 3.96Å; F124-K127 HydrophobicContact CB-CG 4.15Å; F124-K127 HydrophobicContact CD2-CD 4.28Å; F124-K127 PolarHBondContact O-N 3.34Å; K125-K127 VanDerWaalsContact C-N 3.29Å; K127-Y129 HydrophobicContact CB-CD2 4.42Å; K127-Y129 HydrophobicContact CB-CE2 3.66Å; K127-V161 PolarHBondContact O-N 3.43Å
128D96Very high91.7Very high30 Ų3053.3 Ų53.316%0.1627%0.269CS..EExtended strand (participates in β ladder)trans-99.8135.9176.2-70.82.6000110Y130 M159 K160 Q163D128-Y130 HydrophobicContact CB-CE1 4.09Å; D128-Y130 HydrophobicContact CB-CE2 4.26Å; D128-Y130 VanDerWaalsContact CB-OH 3.24Å; D128-Y130 WeakPolarHBondContact CB-OH 3.47Å; D128-M159 WeakPolarHBondContact CA-O 3.18Å; D128-K160 IonicContact OD1-NZ 3.21Å; D128-K160 IonicContact OD2-NZ 3.69Å; D128-K160 PolarHBondContact OD2-NZ 2.97Å; D128-Q163 PolarHBondContact OD1-NE2 3.32Å
129Y97.1Very high92.8Very high33 Ų3349 Ų4913%0.12925%0.245CC..EExtended strand (participates in β ladder)trans-127.7146.3179.4-65-97.6000110M77 E122 F123 F124 K127 M159 V161M77-Y129 HydrophobicContact SD-CD1 4.23Å; E122-Y129 WeakPolarHBondContact O-CE1 3.36Å; E122-Y129 PolarHBondContact O-OH 3.22Å; E122-Y129 VanDerWaalsContact O-OH 3.1Å; F123-Y129 WeakPolarHBondContact CA-OH 3.49Å; F123-Y129 HydrophobicContact CB-CE2 4.42Å; F123-Y129 AromaticContact CD1-CD1 3.84Å; F123-Y129 HydrophobicContact CD1-CD1 3.84Å; F123-Y129 AromaticContact CD1-CD2 3.77Å; F123-Y129 HydrophobicContact CD1-CD2 3.77Å; F123-Y129 AromaticContact CD1-CE1 3.85Å; F123-Y129 HydrophobicContact CD1-CE1 3.85Å; F123-Y129 AromaticContact CD1-CE2 3.79Å; F123-Y129 HydrophobicContact CD1-CE2 3.79Å; F123-Y129 AromaticContact CD1-CG 3.79Å; F123-Y129 HydrophobicContact CD1-CG 3.79Å; F123-Y129 AromaticContact CD1-CZ 3.83Å; F123-Y129 AromaticContact CE1-CD1 3.81Å; F123-Y129 HydrophobicContact CE1-CD1 3.81Å; F123-Y129 HydrophobicContact CE1-CD2 4.31Å; F123-Y129 HydrophobicContact CE1-CE1 4.18Å; F123-Y129 AromaticContact CE1-CG 3.88Å; F123-Y129 HydrophobicContact CE1-CG 3.88Å; F124-Y129 WeakPolarHBondContact CD2-OH 3.46Å; F124-Y129 PolarHBondContact N-OH 3.05Å; K127-Y129 HydrophobicContact CB-CD2 4.42Å; K127-Y129 HydrophobicContact CB-CE2 3.66Å; Y129-M159 PolarHBondContact N-O 3.44Å; Y129-M159 PolarHBondContact O-N 3.32Å; Y129-V161 HydrophobicContact CD2-CB 4.44Å; Y129-V161 HydrophobicContact CD2-CG2 3.54Å; Y129-V161 HydrophobicContact CE2-CB 4.36Å; Y129-V161 HydrophobicContact CE2-CG2 3.82Å
130Y97.9Very high94Very high12 Ų1246.5 Ų46.55%0.04724%0.243CC..EExtended strand (participates in β ladder)trans-130.3137.5-167.8-45.5-78.1000111.5M77 V78 R80 L83 D128 I157 V158M77-Y130 CarbonylContact C-O 3.56Å; M77-Y130 VanDerWaalsContact CA-O 3.31Å; M77-Y130 WeakPolarHBondContact CA-O 3.48Å; M77-Y130 WeakPolarHBondContact CG-O 3.48Å; V78-Y130 PolarHBondContact N-O 2.86Å; V78-Y130 WeakPolarHBondContact O-CB 3.33Å; R80-Y130 HydrophobicContact CB-CD2 4.19Å; R80-Y130 HydrophobicContact CB-CE2 3.52Å; R80-Y130 HydrophobicContact CG-CE2 4.09Å; L83-Y130 HydrophobicContact CB-CG 4.34Å; L83-Y130 HydrophobicContact CD2-CD1 3.48Å; L83-Y130 VanDerWaalsContact CD2-CD1 3.48Å; L83-Y130 HydrophobicContact CD2-CE1 3.89Å; L83-Y130 HydrophobicContact CD2-CG 4.06Å; L83-Y130 HydrophobicContact CG-CD1 4.41Å; D128-Y130 HydrophobicContact CB-CE1 4.09Å; D128-Y130 HydrophobicContact CB-CE2 4.26Å; D128-Y130 VanDerWaalsContact CB-OH 3.24Å; D128-Y130 WeakPolarHBondContact CB-OH 3.47Å; Y130-I157 WeakPolarHBondContact CA-O 3.15Å; Y130-V158 HydrophobicContact CD1-CB 4.36Å; Y130-V158 HydrophobicContact CD1-CG1 4.01Å; Y130-V158 HydrophobicContact CD1-CG2 4.07Å; Y130-V158 HydrophobicContact CE1-CG1 3.8Å; Y130-V158 HydrophobicContact CE1-CG2 4.38Å
131I98.1Very high94.8Very high0 Ų045.5 Ų45.50%023%0.232CC..EExtended strand (participates in β ladder)trans-126.5131.5176.6-63.3176.1000109.1W32 I57 V75 Y76 M77 L95 L109 K156 I157 M159W32-I131 HydrophobicContact CH2-CG2 3.9Å; W32-I131 HydrophobicContact CZ3-CG2 3.73Å; I57-I131 HydrophobicContact CD1-CD1 3.53Å; I57-I131 HydrophobicContact CD1-CG2 4.44Å; V75-I131 HydrophobicContact CG1-CG2 3.26Å; Y76-I131 CarbonylContact O-C 3.56Å; Y76-I131 VanDerWaalsContact O-CA 3.23Å; Y76-I131 WeakPolarHBondContact O-CA 3.38Å; Y76-I131 WeakPolarHBondContact O-CG2 3.29Å; M77-I131 HydrophobicContact CB-CG1 4.44Å; L95-I131 HydrophobicContact CD1-CD1 4.15Å; L95-I131 HydrophobicContact CD1-CG1 4.41Å; L109-I131 HydrophobicContact CD1-CD1 3.72Å; I131-K156 CarbonylContact O-C 3.56Å; I131-K156 VanDerWaalsContact O-CA 3.26Å; I131-K156 WeakPolarHBondContact O-CA 3.36Å; I131-I157 HydrophobicContact CB-CB 4.21Å; I131-I157 PolarHBondContact N-O 2.75Å; I131-I157 PolarHBondContact O-N 2.9Å; I131-M159 HydrophobicContact CD1-CE 3.63Å; I131-M159 HydrophobicContact CD1-SD 4.22Å; I131-M159 HydrophobicContact CG1-CE 3.9Å
132I98.1Very high95.1Very high0 Ų044.2 Ų44.20%023%0.226CC..EExtended strand (participates in β ladder)trans-137.6166.318067.6172000111.9Y76 V78 L83 I88 T134 C150 K156Y76-I132 PolarHBondContact N-O 2.81Å; Y76-I132 PolarHBondContact O-N 2.88Å; V78-I132 HydrophobicContact CB-CG1 4.47Å; V78-I132 HydrophobicContact CG1-CD1 4.02Å; V78-I132 HydrophobicContact CG1-CG1 3.86Å; V78-I132 HydrophobicContact CG2-CB 4.48Å; V78-I132 HydrophobicContact CG2-CD1 3.89Å; V78-I132 HydrophobicContact CG2-CG1 3.76Å; V78-I132 HydrophobicContact CG2-CG2 4.05Å; L83-I132 HydrophobicContact CB-CG2 4.44Å; L83-I132 HydrophobicContact CD1-CG2 3.37Å; L83-I132 HydrophobicContact CG-CG2 4.45Å; I88-I132 HydrophobicContact CG2-CD1 3.96Å; I88-I132 HydrophobicContact CG2-CG1 4.32Å; I132-T134 HydrophobicContact CD1-CG2 4.24Å; I132-C150 HydrophobicContact CB-CB 4.37Å; I132-K156 HydrophobicContact CG2-CB 3.9Å
133S97.9Very high95.3Very high0 Ų044.6 Ų44.60%023%0.23CC..  trans-134.2126.3161.7-1750000109.8W32 K74 S135 V149 C150W32-S133 VanDerWaalsContact CZ2-CB 3.47Å; K74-S133 VanDerWaalsContact O-CB 3.26Å; K74-S133 WeakPolarHBondContact O-CB 3.3Å; K74-S133 PolarHBondContact O-OG 2.93Å; S133-S135 PolarHBondContact OG-N 2.84Å; S133-S135 PolarHBondContact OG-OG 2.94Å; S133-V149 WeakPolarHBondContact O-CG2 3.18Å; S133-C150 VanDerWaalsContact O-CB 3.26Å; S133-C150 WeakPolarHBondContact O-CB 3.36Å; S133-C150 PolarHBondContact O-N 2.8Å
134T97.9Very high95.5Very high0 Ų047.5 Ų47.50%025%0.246CC..  trans-93.4-0.5173.748.90000112.2C86 I88 I132 N144 G148C86-T134 WeakPolarHBondContact O-CG2 3.24Å; I88-T134 VanDerWaalsContact CD1-OG1 3.27Å; I88-T134 WeakPolarHBondContact CD1-OG1 3.33Å; I88-T134 HydrophobicContact CG1-CG2 4.3Å; I88-T134 WeakPolarHBondContact CG1-OG1 3.49Å; I88-T134 HydrophobicContact CG2-CG2 4.02Å; I132-T134 HydrophobicContact CD1-CG2 4.24Å; T134-N144 VanDerWaalsContact CB-O 3.27Å; T134-N144 WeakPolarHBondContact CB-O 3.39Å; T134-N144 VanDerWaalsContact O-CB 3.31Å; T134-N144 WeakPolarHBondContact O-CB 3.45Å; T134-N144 PolarHBondContact OG1-O 3.36Å; T134-G148 VanDerWaalsContact O-CA 3.24Å; T134-G148 WeakPolarHBondContact O-CA 3.12Å
135S97.6Very high95.6Very high0 Ų048 Ų480%025%0.249CC..  trans-65.3152.5170.7-44.80000110.2K74 S133 G141 I142 G148 V149K74-S135 PolarHBondContact N-OG 2.94Å; S133-S135 PolarHBondContact OG-N 2.84Å; S133-S135 PolarHBondContact OG-OG 2.94Å; S135-G141 WeakPolarHBondContact CA-O 3.27Å; S135-I142 PolarHBondContact OG-O 2.72Å; S135-G148 CarbonylContact O-C 3.51Å; S135-G148 VanDerWaalsContact O-CA 3.31Å; S135-G148 WeakPolarHBondContact O-CA 3.45Å; S135-V149 WeakPolarHBondContact O-CG2 3.48Å; S135-V149 PolarHBondContact O-N 3.49Å
136N95.8Very high95.9Very high74 Ų7447.7 Ų47.740%0.39625%0.25SS..  trans-97.44.3179.668.2-5.2000113.9T138 G141N136-T138 VanDerWaalsContact CG-OG1 3.25Å; N136-T138 PolarHBondContact ND2-OG1 3.02Å; N136-T138 VanDerWaalsContact ND2-OG1 3.13Å; N136-T138 PolarHBondContact OD1-N 2.9Å; N136-T138 PolarHBondContact OD1-OG1 2.7Å; N136-G141 PolarHBondContact N-O 2.05Å; N136-G141 VanDerWaalsContact OD1-CA 3.31Å; N136-G141 WeakPolarHBondContact OD1-CA 3.43Å
137G93.2Very high96.1Very high11 Ų1145.9 Ų45.911%0.11323%0.232CC..BIsolated β-bridgetrans90.9-9.9-176.800000114.7E71 Y72E71-G137 WeakPolarHBondContact CA-O 3.4Å; Y72-G137 PolarHBondContact N-O 3.43Å; Y72-G137 WeakPolarHBondContact O-CA 3.5Å
138T93.6Very high96.3Very high58 Ų5841.9 Ų41.936%0.35622%0.218SC..SBendtrans-97.5158.517667.50000111.3N136 E140 G141 I142N136-T138 VanDerWaalsContact CG-OG1 3.25Å; N136-T138 PolarHBondContact ND2-OG1 3.02Å; N136-T138 VanDerWaalsContact ND2-OG1 3.13Å; N136-T138 PolarHBondContact OD1-N 2.9Å; N136-T138 PolarHBondContact OD1-OG1 2.7Å; T138-E140 VanDerWaalsContact C-N 3.31Å; T138-E140 WeakPolarHBondContact CB-OE2 3.43Å; T138-E140 PolarHBondContact O-N 2.94Å; T138-G141 PolarHBondContact O-N 2.9Å; T138-G141 PolarHBondContact OG1-N 3.04Å; T138-I142 PolarHBondContact O-N 3.13Å
139M92.6Very high96.3Very high84 Ų8440.6 Ų40.641%0.41421%0.211SC..SBendtrans-65.5-37.1177.3-175.264.577.900111.3Y72 G141 I142Y72-M139 HydrophobicContact CD1-CE 3.5Å; Y72-M139 HydrophobicContact CD1-SD 4.21Å; Y72-M139 HydrophobicContact CD2-CB 4.03Å; Y72-M139 HydrophobicContact CD2-CE 4.35Å; Y72-M139 HydrophobicContact CE1-CE 3.17Å; Y72-M139 HydrophobicContact CE1-SD 4.43Å; Y72-M139 HydrophobicContact CE2-CB 4.16Å; Y72-M139 HydrophobicContact CE2-CE 4.06Å; Y72-M139 HydrophobicContact CG-CB 4.43Å; Y72-M139 HydrophobicContact CG-CE 4.07Å; Y72-M139 HydrophobicContact CG-SD 4.4Å; Y72-M139 VanDerWaalsContact CZ-CE 3.46Å; M139-G141 VanDerWaalsContact C-N 3.35Å; M139-G141 PolarHBondContact O-N 3.32Å; M139-I142 WeakPolarHBondContact O-CB 3.41Å; M139-I142 WeakPolarHBondContact O-CG2 3.45Å; M139-I142 PolarHBondContact O-N 3.32Å
140E94.2Very high96.3Very high165 Ų16539.1 Ų39.177%0.77121%0.206SC*.THydrogen-bonded Turntrans-68-37.1-178.3-60.171.1-154.200111.5T138T138-E140 VanDerWaalsContact C-N 3.31Å; T138-E140 WeakPolarHBondContact CB-OE2 3.43Å; T138-E140 PolarHBondContact O-N 2.94Å
141G95.1Very high96.3Very high4 Ų445.6 Ų45.64%0.04123%0.234CC..THydrogen-bonded Turntrans-95.817.3179.400000114.3S135 N136 T138 M139 D143 N144S135-G141 WeakPolarHBondContact CA-O 3.27Å; N136-G141 PolarHBondContact N-O 2.05Å; N136-G141 VanDerWaalsContact OD1-CA 3.31Å; N136-G141 WeakPolarHBondContact OD1-CA 3.43Å; T138-G141 PolarHBondContact O-N 2.9Å; T138-G141 PolarHBondContact OG1-N 3.04Å; M139-G141 VanDerWaalsContact C-N 3.35Å; M139-G141 PolarHBondContact O-N 3.32Å; G141-D143 VanDerWaalsContact C-N 3.29Å; G141-D143 PolarHBondContact O-N 3.13Å; G141-N144 WeakPolarHBondContact O-CB 3.49Å; G141-N144 VanDerWaalsContact O-CG 3.3Å; G141-N144 PolarHBondContact O-N 3.15Å; G141-N144 PolarHBondContact O-ND2 3.34Å
142I95.7Very high96.2Very high11 Ų1150.4 Ų50.46%0.05626%0.263CS..THydrogen-bonded Turntrans-65-35.3-178.8-162.8177.8000112.1K74 V99 S135 T138 M139K74-I142 HydrophobicContact CG-CD1 4.32Å; K74-I142 HydrophobicContact CG-CG1 4.07Å; V99-I142 HydrophobicContact CG1-CD1 3.37Å; S135-I142 PolarHBondContact OG-O 2.72Å; T138-I142 PolarHBondContact O-N 3.13Å; M139-I142 WeakPolarHBondContact O-CB 3.41Å; M139-I142 WeakPolarHBondContact O-CG2 3.45Å; M139-I142 PolarHBondContact O-N 3.32Å
143D96.4Very high96.1Very high96 Ų9656 Ų5651%0.51329%0.288SS..THydrogen-bonded Turntrans-94.411.6-177.2-73.3-45.4000113.8K74 G141 Q145K74-D143 VanDerWaalsContact CE-OD1 3.3Å; K74-D143 WeakPolarHBondContact CE-OD1 3.26Å; K74-D143 IonicContact NZ-OD1 2.6Å; K74-D143 PolarHBondContact NZ-OD1 3.31Å; K74-D143 IonicContact NZ-OD2 3.97Å; G141-D143 VanDerWaalsContact C-N 3.29Å; G141-D143 PolarHBondContact O-N 3.13Å; D143-Q145 PolarHBondContact O-N 3.1Å
144N97.1Very high96.1Very high63 Ų6356.7 Ų56.734%0.33729%0.292SS..  trans-59133.8176.4-75.7-7.5000110.7T134 G141T134-N144 VanDerWaalsContact CB-O 3.27Å; T134-N144 WeakPolarHBondContact CB-O 3.39Å; T134-N144 VanDerWaalsContact O-CB 3.31Å; T134-N144 WeakPolarHBondContact O-CB 3.45Å; T134-N144 PolarHBondContact OG1-O 3.36Å; G141-N144 WeakPolarHBondContact O-CB 3.49Å; G141-N144 VanDerWaalsContact O-CG 3.3Å; G141-N144 PolarHBondContact O-N 3.15Å; G141-N144 PolarHBondContact O-ND2 3.34Å
145Q96.9Very high96Very high81 Ų8156.8 Ų56.838%0.37929%0.293SS..  trans-98.1-6.9-175.2-57.6-164.5-38.200113.6T87 I88 D143T87-Q145 CarbonylContact C-O 3.55Å; T87-Q145 VanDerWaalsContact CA-O 3.31Å; T87-Q145 WeakPolarHBondContact CA-O 3.33Å; I88-Q145 HydrophobicContact CG1-CB 4.04Å; I88-Q145 HydrophobicContact CG1-CG 4.39Å; I88-Q145 PolarHBondContact N-O 2.88Å; D143-Q145 PolarHBondContact O-N 3.1Å
146E97.4Very high96Very high135 Ų13558.6 Ų58.663%0.63130%0.301SS*.BIsolated β-bridgetrans-143.4141.8-175.7178.7173.8177.500111.1C86 T87 G148C86-E146 CarbonylContact O-C 3.54Å; C86-E146 WeakPolarHBondContact O-CA 3.35Å; T87-E146 HydrophobicContact CG2-CB 4.12Å; T87-E146 HydrophobicContact CG2-CG 3.77Å; E146-G148 PolarHBondContact O-N 3.19Å
147G96.4Very high96.1Very high10 Ų1055.1 Ų55.110%0.10328%0.282CS..SBendtrans78.2-103.3172.200000113.3C86 C150 K151C86-G147 PolarHBondContact O-N 3.21Å; G147-C150 WeakPolarHBondContact O-CB 3.42Å; G147-C150 PolarHBondContact O-N 3.23Å; G147-K151 PolarHBondContact O-N 3.45Å
148G96.6Very high96.3Very high13 Ų1355.4 Ų55.413%0.13428%0.282CS..Hα-helixtrans54.2-145.4-178.100000114.9T134 S135 E146 C150 K151 T152T134-G148 VanDerWaalsContact O-CA 3.24Å; T134-G148 WeakPolarHBondContact O-CA 3.12Å; S135-G148 CarbonylContact O-C 3.51Å; S135-G148 VanDerWaalsContact O-CA 3.31Å; S135-G148 WeakPolarHBondContact O-CA 3.45Å; E146-G148 PolarHBondContact O-N 3.19Å; G148-C150 VanDerWaalsContact C-N 3.28Å; G148-C150 PolarHBondContact O-N 3.29Å; G148-K151 PolarHBondContact O-N 3.25Å; G148-T152 WeakPolarHBondContact O-CB 3.23Å; G148-T152 WeakPolarHBondContact O-CG2 3.36Å; G148-T152 PolarHBondContact O-N 3.38Å; G148-T152 PolarHBondContact O-OG1 2.77Å
149V97.2Very high96.5Very high3 Ų352.7 Ų52.72%0.01827%0.265CS..Hα-helixtrans-70.4-21.7178.6-66.40000113.5Y73 S133 S135 K151 T152 K153 S154 M155Y73-V149 HydrophobicContact CD1-CG2 3.98Å; Y73-V149 HydrophobicContact CE1-CB 4.29Å; Y73-V149 HydrophobicContact CE1-CG1 3.64Å; Y73-V149 HydrophobicContact CE1-CG2 3.72Å; S133-V149 WeakPolarHBondContact O-CG2 3.18Å; S135-V149 WeakPolarHBondContact O-CG2 3.48Å; S135-V149 PolarHBondContact O-N 3.49Å; V149-K151 VanDerWaalsContact C-N 3.33Å; V149-K151 PolarHBondContact O-N 3Å; V149-T152 WeakPolarHBondContact CA-OG1 3.31Å; V149-K153 HydrophobicContact CB-CB 4.29Å; V149-K153 HydrophobicContact CG1-CG 4.4Å; V149-K153 CarbonylContact O-C 3.58Å; V149-K153 WeakPolarHBondContact O-CA 3.13Å; V149-K153 WeakPolarHBondContact O-CB 3.17Å; V149-K153 PolarHBondContact O-N 3.21Å; V149-S154 PolarHBondContact O-N 3.07Å; V149-M155 HydrophobicContact CB-CB 3.98Å; V149-M155 HydrophobicContact CB-CG 4.12Å; V149-M155 HydrophobicContact CB-SD 3.65Å; V149-M155 HydrophobicContact CG1-SD 4.04Å; V149-M155 HydrophobicContact CG2-CB 3.82Å; V149-M155 HydrophobicContact CG2-CG 4.33Å; V149-M155 HydrophobicContact CG2-SD 3.82Å; V149-M155 PolarHBondContact O-N 2.86Å; V149-M155 VanDerWaalsContact O-N 3.07Å
150C97.6Very high96.6Very high1 Ų150 Ų501%0.00725%0.251CS..Hα-helixtrans-56.3-48.6169.6177.70000111C86 I132 S133 G147 G148 S154C86-C150 HydrophobicContact CB-CB 3.73Å; C86-C150 WeakPolarHBondContact CB-SG 3.19Å; C86-C150 WeakPolarHBondContact SG-CB 3.07Å; C86-C150 CovalentContact SG-SG 2.05Å; C86-C150 PolarHBondContact SG-SG 3.34Å; I132-C150 HydrophobicContact CB-CB 4.37Å; S133-C150 VanDerWaalsContact O-CB 3.26Å; S133-C150 WeakPolarHBondContact O-CB 3.36Å; S133-C150 PolarHBondContact O-N 2.8Å; G147-C150 WeakPolarHBondContact O-CB 3.42Å; G147-C150 PolarHBondContact O-N 3.23Å; G148-C150 VanDerWaalsContact C-N 3.28Å; G148-C150 PolarHBondContact O-N 3.29Å; C150-S154 VanDerWaalsContact O-CA 3.29Å; C150-S154 WeakPolarHBondContact O-CA 3.34Å; C150-S154 PolarHBondContact O-N 2.99Å
151K96.7Very high96.7Very high148 Ų14842.1 Ų42.164%0.64321%0.214SC*.Hα-helixtrans-84.1-42.5-178-168.3171.5-175.3172.60113.2C86 G147 G148 V149C86-K151 HydrophobicContact CB-CB 4.34Å; G147-K151 PolarHBondContact O-N 3.45Å; G148-K151 PolarHBondContact O-N 3.25Å; V149-K151 VanDerWaalsContact C-N 3.33Å; V149-K151 PolarHBondContact O-N 3Å
152T96.4Very high96.5Very high101 Ų10142.3 Ų42.362%0.6222%0.217SC*.Hα-helixtrans-82.2-32.5-172.357.80000113.6G148 V149G148-T152 WeakPolarHBondContact O-CB 3.23Å; G148-T152 WeakPolarHBondContact O-CG2 3.36Å; G148-T152 PolarHBondContact O-N 3.38Å; G148-T152 PolarHBondContact O-OG1 2.77Å; V149-T152 WeakPolarHBondContact CA-OG1 3.31Å
153K96.1Very high96.4Very high119 Ų11943 Ų4352%0.51722%0.22SC..SBendtrans-121.70.9-174.8-61.8-65.1-174.11740113.6T34 V149 M155T34-K153 HydrophobicContact CG2-CG 4.32Å; V149-K153 HydrophobicContact CB-CB 4.29Å; V149-K153 HydrophobicContact CG1-CG 4.4Å; V149-K153 CarbonylContact O-C 3.58Å; V149-K153 WeakPolarHBondContact O-CA 3.13Å; V149-K153 WeakPolarHBondContact O-CB 3.17Å; V149-K153 PolarHBondContact O-N 3.21Å; K153-M155 HydrophobicContact CB-CG 3.94Å; K153-M155 HydrophobicContact CB-SD 4.35Å; K153-M155 PolarHBondContact O-N 2.91Å
154S96.6Very high96Very high13 Ų1342.6 Ų42.69%0.09122%0.217CC..  trans54.833.5-175.7-55.40000112.6G42 G44 V149 C150 K156G42-S154 WeakPolarHBondContact CA-OG 3.37Å; G42-S154 PolarHBondContact N-OG 3.03Å; G44-S154 WeakPolarHBondContact CA-O 3.35Å; V149-S154 PolarHBondContact O-N 3.07Å; C150-S154 VanDerWaalsContact O-CA 3.29Å; C150-S154 WeakPolarHBondContact O-CA 3.34Å; C150-S154 PolarHBondContact O-N 2.99Å; S154-K156 PolarHBondContact O-N 2.91Å
155M97.5Very high95.3Very high2 Ų243.9 Ų43.91%0.0123%0.229CC..  trans-7678.9174.3-71.1-177.27400109.8W32 N33 T34 F39 V149 K153W32-M155 HydrophobicContact CD2-CE 4.26Å; W32-M155 HydrophobicContact CG-CE 4Å; W32-M155 HydrophobicContact CZ2-CB 4.22Å; N33-M155 WeakPolarHBondContact O-CE 3.41Å; T34-M155 HydrophobicContact CG2-SD 4.03Å; F39-M155 HydrophobicContact CD1-CB 4.31Å; F39-M155 HydrophobicContact CD1-CG 4.28Å; F39-M155 HydrophobicContact CD2-CE 4.44Å; F39-M155 HydrophobicContact CD2-CG 4.12Å; F39-M155 HydrophobicContact CE1-CB 4.34Å; F39-M155 HydrophobicContact CE2-CE 3.99Å; F39-M155 HydrophobicContact CE2-CG 4.4Å; F39-M155 HydrophobicContact CG-CG 4.06Å; F39-M155 HydrophobicContact CZ-CE 4.35Å; V149-M155 HydrophobicContact CB-CB 3.98Å; V149-M155 HydrophobicContact CB-CG 4.12Å; V149-M155 HydrophobicContact CB-SD 3.65Å; V149-M155 HydrophobicContact CG1-SD 4.04Å; V149-M155 HydrophobicContact CG2-CB 3.82Å; V149-M155 HydrophobicContact CG2-CG 4.33Å; V149-M155 HydrophobicContact CG2-SD 3.82Å; V149-M155 PolarHBondContact O-N 2.86Å; V149-M155 VanDerWaalsContact O-N 3.07Å; K153-M155 HydrophobicContact CB-CG 3.94Å; K153-M155 HydrophobicContact CB-SD 4.35Å; K153-M155 PolarHBondContact O-N 2.91Å
156K97.5Very high94.2Very high39 Ų3945.3 Ų45.317%0.1725%0.248CC..EExtended strand (participates in β ladder)trans-143.3148179.263.4-170.2178.4-176.90110G42 Q43 G44 V45 L83 I131 I132 S154G42-K156 WeakPolarHBondContact O-CE 3.21Å; G42-K156 PolarHBondContact O-NZ 2.77Å; Q43-K156 VanDerWaalsContact O-CE 3.25Å; Q43-K156 WeakPolarHBondContact O-CE 3.14Å; G44-K156 WeakPolarHBondContact CA-O 3.19Å; V45-K156 PolarHBondContact N-O 2.9Å; L83-K156 HydrophobicContact CD1-CB 3.61Å; L83-K156 HydrophobicContact CD1-CD 3.74Å; L83-K156 HydrophobicContact CD1-CG 4.04Å; L83-K156 HydrophobicContact CG-CD 4.37Å; I131-K156 CarbonylContact O-C 3.56Å; I131-K156 VanDerWaalsContact O-CA 3.26Å; I131-K156 WeakPolarHBondContact O-CA 3.36Å; I132-K156 HydrophobicContact CG2-CB 3.9Å; S154-K156 PolarHBondContact O-N 2.91Å
157I97.9Very high92.7Very high0 Ų042.7 Ų42.70%024%0.238CC..EExtended strand (participates in β ladder)trans-122131.3178.5-51.4175000108.5I30 W32 F39 V45 L47 I57 Y130 I131 M159I30-I157 HydrophobicContact CD1-CD1 3.83Å; I30-I157 HydrophobicContact CG2-CD1 4.1Å; W32-I157 HydrophobicContact CE3-CD1 4.24Å; W32-I157 HydrophobicContact CZ3-CD1 3.67Å; W32-I157 HydrophobicContact CZ3-CG1 3.94Å; F39-I157 HydrophobicContact CE1-CG1 4.18Å; V45-I157 HydrophobicContact CB-CG1 4.2Å; V45-I157 HydrophobicContact CB-CG2 4.34Å; V45-I157 HydrophobicContact CG1-CG2 4.38Å; V45-I157 CarbonylContact O-C 3.58Å; V45-I157 VanDerWaalsContact O-CA 3.32Å; V45-I157 WeakPolarHBondContact O-CA 3.4Å; L47-I157 HydrophobicContact CD1-CG2 4Å; L47-I157 HydrophobicContact CG-CG2 4.26Å; I57-I157 HydrophobicContact CD1-CD1 4.2Å; Y130-I157 WeakPolarHBondContact CA-O 3.15Å; I131-I157 HydrophobicContact CB-CB 4.21Å; I131-I157 PolarHBondContact N-O 2.75Å; I131-I157 PolarHBondContact O-N 2.9Å; I157-M159 HydrophobicContact CG2-CG 3.92Å
158V97.3Very high90.8Very high18 Ų1848 Ų4811%0.10927%0.271CS..EExtended strand (participates in β ladder)trans-110.4119170.7-177.20000108.3V45 V46 L47 L83 Y130 K160V45-V158 PolarHBondContact O-N 2.89Å; V46-V158 CarbonylContact C-O 3.59Å; V46-V158 WeakPolarHBondContact CA-O 3.22Å; V46-V158 HydrophobicContact CG2-CB 4.34Å; L47-V158 PolarHBondContact N-O 2.98Å; L83-V158 HydrophobicContact CD2-CG2 4.16Å; Y130-V158 HydrophobicContact CD1-CB 4.36Å; Y130-V158 HydrophobicContact CD1-CG1 4.01Å; Y130-V158 HydrophobicContact CD1-CG2 4.07Å; Y130-V158 HydrophobicContact CE1-CG1 3.8Å; Y130-V158 HydrophobicContact CE1-CG2 4.38Å; V158-K160 HydrophobicContact CG1-CG 4.29Å
159M96.9Very high88.7Confident0 Ų053 Ų530%030%0.299CS..EExtended strand (participates in β ladder)trans-108.8109179.5-61.7177.9-65.900109.2L47 P49 L55 L109 F111 F123 D128 Y129 I131 I157 V161L47-M159 HydrophobicContact CD1-CG 4.41Å; P49-M159 HydrophobicContact CG-CB 4.2Å; L55-M159 HydrophobicContact CD2-SD 4.27Å; L109-M159 HydrophobicContact CD1-CE 4.37Å; L109-M159 HydrophobicContact CD1-SD 3.97Å; F111-M159 HydrophobicContact CE1-CB 4.48Å; F111-M159 HydrophobicContact CE1-SD 3.78Å; F111-M159 HydrophobicContact CZ-SD 3.67Å; F123-M159 HydrophobicContact CE1-CE 4.28Å; D128-M159 WeakPolarHBondContact CA-O 3.18Å; Y129-M159 PolarHBondContact N-O 3.44Å; Y129-M159 PolarHBondContact O-N 3.32Å; I131-M159 HydrophobicContact CD1-CE 3.63Å; I131-M159 HydrophobicContact CD1-SD 4.22Å; I131-M159 HydrophobicContact CG1-CE 3.9Å; I157-M159 HydrophobicContact CG2-CG 3.92Å; M159-V161 PolarHBondContact O-N 2.81Å
160K96Very high86.4Confident27 Ų2756.5 Ų56.512%0.11732%0.323CS..EExtended strand (participates in β ladder)trans-9384.3177.6-64.3-171.7153.1-68.70109.6V46 L47 Y48 D128 V158 G162 Q163V46-K160 HydrophobicContact CG1-CD 4.35Å; L47-K160 PolarHBondContact O-N 3.47Å; Y48-K160 HydrophobicContact CD1-CB 3.74Å; Y48-K160 HydrophobicContact CD1-CD 4.2Å; Y48-K160 HydrophobicContact CE1-CB 3.86Å; Y48-K160 HydrophobicContact CE1-CD 3.42Å; Y48-K160 VanDerWaalsContact CE1-CD 3.42Å; Y48-K160 HydrophobicContact CE1-CG 4.18Å; Y48-K160 HydrophobicContact CG-CB 4.49Å; D128-K160 IonicContact OD1-NZ 3.21Å; D128-K160 IonicContact OD2-NZ 3.69Å; D128-K160 PolarHBondContact OD2-NZ 2.97Å; V158-K160 HydrophobicContact CG1-CG 4.29Å; K160-G162 PolarHBondContact O-N 3.24Å; K160-Q163 HydrophobicContact CB-CB 4.2Å
161V95.4Very high84.3Confident0 Ų062.2 Ų62.20%036%0.361CS..THydrogen-bonded Turntrans-70.5125.2-166.8-178.90000110.9P49 I51 F111 F123 G126 K127 Y129 M159 Q163P49-V161 HydrophobicContact CG-CG2 4.05Å; P49-V161 CarbonylContact O-C 3.53Å; P49-V161 WeakPolarHBondContact O-CA 3.45Å; I51-V161 HydrophobicContact CD1-CG1 3.62Å; I51-V161 HydrophobicContact CG1-CG1 4.43Å; F111-V161 HydrophobicContact CD1-CG1 4.41Å; F111-V161 HydrophobicContact CD1-CG2 3.87Å; F111-V161 HydrophobicContact CE1-CG2 4.06Å; F123-V161 HydrophobicContact CB-CG1 4.36Å; F123-V161 HydrophobicContact CB-CG2 4.49Å; F123-V161 HydrophobicContact CD1-CG2 4.21Å; G126-V161 PolarHBondContact N-O 2.95Å; K127-V161 PolarHBondContact O-N 3.43Å; Y129-V161 HydrophobicContact CD2-CB 4.44Å; Y129-V161 HydrophobicContact CD2-CG2 3.54Å; Y129-V161 HydrophobicContact CE2-CB 4.36Å; Y129-V161 HydrophobicContact CE2-CG2 3.82Å; M159-V161 PolarHBondContact O-N 2.81Å; V161-Q163 PolarHBondContact O-N 2.98Å
162G91.7Very high81.9Confident9 Ų963.4 Ų63.49%0.09337%0.365CS..THydrogen-bonded Turntrans63.421.2176.500000115P49 K125 K160P49-G162 PolarHBondContact O-N 3.3Å; K125-G162 VanDerWaalsContact CE-O 3.24Å; K125-G162 WeakPolarHBondContact CE-O 3.38Å; K160-G162 PolarHBondContact O-N 3.24Å
163Q92.6Very high79.5Confident26 Ų2663.4 Ų63.412%0.12136%0.362CS..  trans-104.5157.8173.9-66.6169.660.800109.8Y48 D128 K160 V161Y48-Q163 HydrophobicContact CD1-CB 4.35Å; Y48-Q163 WeakPolarHBondContact CD1-O 3.43Å; D128-Q163 PolarHBondContact OD1-NE2 3.32Å; K160-Q163 HydrophobicContact CB-CB 4.2Å; V161-Q163 PolarHBondContact O-N 2.98Å
164N87.9Confident76.7Confident86 Ų8664.5 Ų64.546%0.4637%0.372SS..  trans-102.9148.4171-57.9-63.1000111.2S166 D167N164-S166 PolarHBondContact O-N 3.36Å; N164-S166 VanDerWaalsContact O-N 3.13Å; N164-D167 VanDerWaalsContact CB-OD2 3.28Å; N164-D167 WeakPolarHBondContact CB-OD2 3.22Å; N164-D167 PolarHBondContact N-OD2 3.13Å; N164-D167 PolarHBondContact ND2-OD2 3.39Å; N164-D167 WeakPolarHBondContact O-CB 3.25Å; N164-D167 PolarHBondContact O-N 3.29Å
165P81.6Confident74.4Confident91 Ų9170 Ų7059%0.59141%0.408SS*.THydrogen-bonded Turntrans-63-17.4174.524.1-32.6000113.5Y48Y48-P165 HydrophobicContact CD2-CB 4.26Å; Y48-P165 HydrophobicContact CE1-CB 4.13Å; Y48-P165 HydrophobicContact CE2-CB 3.84Å
166S75.3Confident71.7Confident111 Ų11175 Ų7578%0.77644%0.438SS*.THydrogen-bonded Turntrans-87.6-11.2176.4-51.80000113.5N164N164-S166 PolarHBondContact O-N 3.36Å; N164-S166 VanDerWaalsContact O-N 3.13Å
167D65.6Low69Low80 Ų8085 Ų8543%0.42848%0.475SS..SBendtrans-75.6137.4179.2-63.9-33.2000109.2N164 V169N164-D167 VanDerWaalsContact CB-OD2 3.28Å; N164-D167 WeakPolarHBondContact CB-OD2 3.22Å; N164-D167 PolarHBondContact N-OD2 3.13Å; N164-D167 PolarHBondContact ND2-OD2 3.39Å; N164-D167 WeakPolarHBondContact O-CB 3.25Å; N164-D167 PolarHBondContact O-N 3.29Å; D167-V169 PolarHBondContact O-N 2.88Å
168P55.7Low66.1Low121 Ų12190.2 Ų90.279%0.78651%0.507SS*.  trans-58.4133.2175.423.9-31.8000109.4S170P168-S170 PolarHBondContact O-N 3.25Å
169V53.7Low63.6Low119 Ų11995.4 Ų95.472%0.72154%0.541SS*.  trans-49.3107.5-179.91780000109.2D167 P171D167-V169 PolarHBondContact O-N 2.88Å; V169-P171 WeakPolarHBondContact O-CD 3.45Å
170S48.4Very low60.3Low76 Ų76105 Ų10553%0.53158%0.579SS.*  trans-69.1118.2179.9-178.90000109.6P168 K172P168-S170 PolarHBondContact O-N 3.25Å; S170-K172 PolarHBondContact O-N 3.19Å
171P52.5Low57.3Low121 Ų121113 Ų11379%0.78661%0.613SS**  trans-91.471.9170.314.55.2000108.5V169V169-P171 WeakPolarHBondContact O-CD 3.45Å
172K46.5Very low54.9Low172 Ų172118.1 Ų118.175%0.74865%0.647SS**  trans-14886.2172.7-69.7-169-179.21770113S170S170-K172 PolarHBondContact O-N 3.19Å
173D46.3Very low52Low101 Ų101120.9 Ų120.954%0.5468%0.675SS.*  trans-113.592.3146.4-80.6-44.2000107.5
174I38Very low49.3Very low143 Ų143127.9 Ų127.973%0.73371%0.712SS**  trans-116.3113158.4-58.4172.7000105.5T176I174-T176 PolarHBondContact O-N 2.56Å; I174-T176 VanDerWaalsContact O-N 3.15Å
175P48.1Very low47.3Very low129 Ų129128.5 Ų128.584%0.83872%0.721SS**  trans-83.292.5176.432-28.6000108.2
176T40.1Very low45Very low107 Ų107133.1 Ų133.166%0.65674%0.735SS**  trans-105.391.4162.1-490000109.4I174 T178I174-T176 PolarHBondContact O-N 2.56Å; I174-T176 VanDerWaalsContact O-N 3.15Å; T176-T178 HydrophobicContact CG2-CG2 4.37Å; T176-T178 PolarHBondContact O-N 3.41Å
177R40.9Very low42.9Very low247 Ų247134.8 Ų134.893%0.93274%0.735SS**  trans-78.7101.4159.1-168-173.6-166.9-1645.2107
178T38.6Very low41.5Very low111 Ų111137.4 Ų137.468%0.68175%0.749SS**  trans-139.2138.2158.643.70000110.4T176T176-T178 HydrophobicContact CG2-CG2 4.37Å; T176-T178 PolarHBondContact O-N 3.41Å
179P42.9Very low40.3Very low127 Ų127142.2 Ų142.283%0.82575%0.752SS**  trans-77.8132.5-174.42.714.8000110.9
180Y29.2Very low39.3Very low202 Ų202142.6 Ų142.679%0.79275%0.745SS**  trans-64133172.4-166.4-102.1000110.9P182Y180-P182 HydrophobicContact CD1-CB 4.4Å; Y180-P182 HydrophobicContact CD1-CG 4.22Å; Y180-P182 HydrophobicContact CE1-CB 3.79Å; Y180-P182 HydrophobicContact CE1-CG 4.07Å
181K32.7Very low38.5Very low194 Ų194146.9 Ų146.984%0.84376%0.762SS**  trans-114.3134.9154.9-87.2-170.8177.2-1770108.5
182P45.6Very low37.5Very low108 Ų108146.3 Ų146.370%0.70175%0.752SS**  trans-90.5149.2-179.15.214.4000112.6Y180Y180-P182 HydrophobicContact CD1-CB 4.4Å; Y180-P182 HydrophobicContact CD1-CG 4.22Å; Y180-P182 HydrophobicContact CE1-CB 3.79Å; Y180-P182 HydrophobicContact CE1-CG 4.07Å
183G30.8Very low36.7Very low66 Ų66147.8 Ų147.868%0.6876%0.762SS**  trans165.993.9157.200000117.6
184L34.6Very low36Very low173 Ų173148.7 Ų148.791%0.90677%0.771SS**  trans75.2156.9133-80.3141.5000120.7
185P47.1Very low35.7Very low99 Ų99149.9 Ų149.964%0.64377%0.773SS**  -128.5-163.4-121.939.8-18.9000115
186E31.9Very low34.9Very low188 Ų188150.2 Ų150.288%0.87976%0.764SS**  trans85.4142.3173.7-54-179.8163.300113.8
187D31.9Very low34.4Very low146 Ų146150.9 Ų150.978%0.78177%0.768SS**  cis-159.2154.224.9-17210.4000109.1
188D36.5Very low33.8Very low136 Ų136150.8 Ų150.873%0.72777%0.768SS**  trans-65.1145.4167.1-80.8-46.2000110.4
189R30.7Very low33.4Very low222 Ų222153 Ų15384%0.83878%0.776SS**  159.9134120.9-86.4171.1-174.7-160.41.7114.6
190E32.4Very low32.8Very low127 Ų127157 Ų15759%0.59378%0.78SS**  trans51.4128.9141.8-77.2-175.411400120.9N192E190-N192 PolarHBondContact OE1-ND2 2.91Å
191N30.7Very low32.8Very low166 Ų166152.3 Ų152.389%0.88878%0.777SS**  -149.4138.3106.4-94.2-37.4000113.3
192N31.5Very low32.6Very low108 Ų108152.1 Ų152.158%0.57878%0.776SS**  trans-72.9153.1-177.3-70.4-69.2000113.1E190E190-N192 PolarHBondContact OE1-ND2 2.91Å
193E30Very low31.8Very low203 Ų203151.1 Ų151.195%0.94978%0.776SS**  trans-130.1127.7140.1-81.5-165.6145.700110.6
194V31.2Very low31.7Very low120 Ų120156.3 Ų156.373%0.72778%0.783SS**  trans-95136.8-178.6166.80000108.4
195Q32.4Very low31.3Very low168 Ų168155.9 Ų155.979%0.78578%0.782SS**  trans-151.6100.6139.2-150.713518.600114.7
196Q31.6Very low30.4Very low137 Ų137154.7 Ų154.764%0.6479%0.787SS**  61.4118.2128.7-73.7178.1-18.500122.7
197T28.4Very low30.2Very low121 Ų121151.8 Ų151.874%0.74279%0.788SS**  75.6113.9126.959.80000119.5
198R29.9Very low30Very low244 Ų244148.1 Ų148.192%0.92178%0.784SS**  178.1131.289.3-114.5174.6177.1165.7-0.7111
199D29.6Very low29.5Very low159 Ų159147.9 Ų147.985%0.8579%0.793SS**  trans-60.4142.4165.1-66.4-62.9000112.5
200K30.4Very low29.4Very low211 Ų211141 Ų14192%0.91779%0.792SS**  -163.6140115.5-130176-179.7178.80113.1
201S30Very low29.2Very low103 Ų103141.5 Ų141.572%0.7281%0.809SS**  trans-92.6145.9-169.227.50000113.8
202K27.8Very low29Very low189 Ų189137.3 Ų137.382%0.82281%0.805SS**  69.2124.9127-153.5178.7-170.7-174.40121.2
203A28.8Very low28.9Very low87 Ų87136.3 Ų136.372%0.71982%0.82SS**  145.3107.9124.200000109.6
204E27.7Very low28.9Very low175 Ų175130.2 Ų130.282%0.81881%0.812SS**  83.7123.480.6-116175.5-16200114.9
205D26.7Very low29Very low165 Ų165134.3 Ų134.388%0.88282%0.82SS**  trans90.2134.8141.2-122.9-0.9000122
206G27.8Very low29Very low73 Ų73131.6 Ų131.675%0.75382%0.819SS**  trans152.392.4170.600000116.8
207S27.6Very low29.4Very low128 Ų128130.2 Ų130.290%0.89582%0.824SS**  trans-67.4160.7178.458.60000118.5
208G27.3Very low29.6Very low68 Ų68130.1 Ų130.170%0.70183%0.829SS**  trans158.1102.3151.600000111.8
209S27.9Very low30.3Very low132 Ų132123 Ų12392%0.92382%0.822SS**  77.8130.872.983.80000116
210G27.7Very low30.8Very low78 Ų78123.8 Ų123.880%0.80482%0.824SS**  trans117.896.117300000112.7
211S28.6Very low31.3Very low137 Ų137117 Ų11796%0.95881%0.814SS**  72.8124.454.1-1650000116
212G27Very low32.4Very low77 Ų77116.9 Ų116.979%0.79481%0.814SS**  trans123.7112.7165.600000112.6
213G27.7Very low33.4Very low88 Ų88115.1 Ų115.191%0.90781%0.809SS**  cis112104.913.900000111.5
214G30.5Very low34.4Very low74 Ų74116.6 Ų116.676%0.76381%0.808SS**  trans123.2101.7146.100000120.8
215K33.1Very low35.5Very low207 Ų207112.1 Ų112.190%0.980%0.801SS**  41.5131.7129.4-67.7170.6174.4171.20121.2
216S33.8Very low36.7Very low110 Ų110109.5 Ų109.577%0.76979%0.786SS**  172.9140.694.750.30000115
217S39.3Very low37.7Very low108 Ų108113.4 Ų113.476%0.75578%0.782SS**  trans12.2129.8153.855.70000122.2
218S32.3Very low38.9Very low120 Ų120112.5 Ų112.584%0.83977%0.771SS**  -161.1107115.5-82.20000111
219A45.2Very low40.1Very low94 Ų94111.3 Ų111.378%0.77776%0.759SS**  trans-82.6129.5158.100000107.7
220I39.2Very low41.4Very low175 Ų175110.2 Ų110.290%0.89774%0.742SS**  trans-163.9120.3153.8-87.6136.1000108
221G40.4Very low42.8Very low68 Ų68109.3 Ų109.370%0.70173%0.727SS**  trans101.744140.400000120.7E223G221-E223 PolarHBondContact O-N 2.71Å
222S53.4Low44.5Very low102 Ų102106 Ų10671%0.71370%0.704SS**THydrogen-bonded Turntrans-86.218.4-177.864.20000117.3
223E48.9Very low46.5Very low152 Ų152104.1 Ų104.171%0.7168%0.684SS**THydrogen-bonded Turntrans-115.5-12.3-172-72.7-110.1138.100115.4G221 F227G221-E223 PolarHBondContact O-N 2.71Å; E223-F227 WeakPolarHBondContact O-CD2 3.31Å
224V49.9Very low48.9Very low118 Ų118102.5 Ų102.572%0.71566%0.659SS**SBendtrans-107.3-18.6-174.4-170.30000113.5
225A50.3Low51.2Low81 Ų81102.8 Ų102.867%0.66965%0.645SS**SBendtrans-81.6-18.9-178.700000114.2
226I52.8Low53.6Low110 Ų11097.8 Ų97.856%0.56463%0.628SS**Hα-helixtrans-82.1-25.9-176.2-62173.2000111.4I230I226-I230 HydrophobicContact CG2-CD1 4.09Å; I226-I230 VanDerWaalsContact O-CD1 3.3Å; I226-I230 WeakPolarHBondContact O-CD1 3.34Å; I226-I230 WeakPolarHBondContact O-CG1 3.24Å
227F48.9Very low55.8Low154 Ų15498.9 Ų98.968%0.67562%0.619SS**Hα-helixtrans-83.7-15.4-177.4-70.3-75.4000114.9E223E223-F227 WeakPolarHBondContact O-CD2 3.31Å
228V52.8Low58.1Low109 Ų10998.5 Ų98.566%0.66161%0.607SS**Hα-helixtrans-90-26.5177.1-177.20000111.9
229G52.8Low60.6Low43 Ų4397.4 Ų97.444%0.44359%0.591SS.*Hα-helixtrans-71.5-34.5175.900000114S232 G233G229-S232 PolarHBondContact O-N 2.92Å; G229-S232 PolarHBondContact O-OG 2.88Å; G229-S232 VanDerWaalsContact O-OG 3.07Å; G229-G233 PolarHBondContact O-N 3.41Å; G229-G233 VanDerWaalsContact O-N 3.13Å
230I55.8Low62.5Low110 Ų11097 Ų9756%0.56458%0.575SS**Hα-helixtrans-73.3-35.2-176-62.2165.2000111.7I226 S234I226-I230 HydrophobicContact CG2-CD1 4.09Å; I226-I230 VanDerWaalsContact O-CD1 3.3Å; I226-I230 WeakPolarHBondContact O-CD1 3.34Å; I226-I230 WeakPolarHBondContact O-CG1 3.24Å; I230-S234 WeakPolarHBondContact O-CB 3.26Å; I230-S234 PolarHBondContact O-N 2.78Å; I230-S234 PolarHBondContact O-OG 2.8Å
231A55.9Low64.8Low59 Ų5992.3 Ų92.349%0.48855%0.551SS.*Hα-helixtrans-71.5-32.2176.700000112.6S234 V235A231-S234 PolarHBondContact O-OG 2.8Å; A231-V235 WeakPolarHBondContact O-CG2 3.49Å
232S64.7Low67.2Low68 Ų6892.7 Ų92.748%0.47654%0.539SS..Hα-helixtrans-78.2-38.4178.472.80000112.7G229 I236G229-S232 PolarHBondContact O-N 2.92Å; G229-S232 PolarHBondContact O-OG 2.88Å; G229-S232 VanDerWaalsContact O-OG 3.07Å; S232-I236 WeakPolarHBondContact O-CG1 3.44Å; S232-I236 PolarHBondContact O-N 2.58Å
233G67.9Low69Low37 Ų3793 Ų9338%0.38153%0.531SS..Hα-helixtrans-68.7-34.7177.200000113.1G229 I236 F237G229-G233 PolarHBondContact O-N 3.41Å; G229-G233 VanDerWaalsContact O-N 3.13Å; G233-I236 PolarHBondContact O-N 2.62Å; G233-F237 VanDerWaalsContact O-CB 3.26Å; G233-F237 WeakPolarHBondContact O-CB 3.45Å; G233-F237 PolarHBondContact O-N 2.8Å
234S78.1Confident71Confident53 Ų5390.3 Ų90.337%0.37152%0.521SS..Hα-helixtrans-67.4-36.9178.465.10000112.4I230 A231 F237 I238I230-S234 WeakPolarHBondContact O-CB 3.26Å; I230-S234 PolarHBondContact O-N 2.78Å; I230-S234 PolarHBondContact O-OG 2.8Å; A231-S234 PolarHBondContact O-OG 2.8Å; S234-F237 PolarHBondContact O-N 3.41Å; S234-I238 WeakPolarHBondContact O-CB 3.27Å; S234-I238 WeakPolarHBondContact O-CD1 3.41Å; S234-I238 WeakPolarHBondContact O-CG1 3.27Å; S234-I238 PolarHBondContact O-N 3.38Å
235V80.5Confident73Confident80 Ų8088.2 Ų88.249%0.48551%0.508SS..Hα-helixtrans-65.9-44.8175.6175.70000110.9A231 F237 I238 I239A231-V235 WeakPolarHBondContact O-CG2 3.49Å; V235-F237 VanDerWaalsContact C-N 3.35Å; V235-F237 PolarHBondContact O-N 2.71Å; V235-I238 PolarHBondContact O-N 2.97Å; V235-I239 HydrophobicContact CG1-CD1 3.89Å; V235-I239 VanDerWaalsContact O-CG1 3.22Å; V235-I239 WeakPolarHBondContact O-CG1 3.31Å; V235-I239 PolarHBondContact O-N 3.25Å
236I82.1Confident74.8Confident102 Ų10288.7 Ų88.752%0.52350%0.499SS..Hα-helixtrans-64.4-42177.2-63.2168000110.5S232 G233 I239 I240S232-I236 WeakPolarHBondContact O-CG1 3.44Å; S232-I236 PolarHBondContact O-N 2.58Å; G233-I236 PolarHBondContact O-N 2.62Å; I236-I239 PolarHBondContact O-N 3.45Å; I236-I240 HydrophobicContact CG2-CD1 3.96Å; I236-I240 VanDerWaalsContact O-CG1 3.29Å; I236-I240 WeakPolarHBondContact O-CG1 3.45Å; I236-I240 PolarHBondContact O-N 2.79Å
237F81.4Confident76.5Confident134 Ų13488.5 Ų88.559%0.58850%0.498SS*.Hα-helixtrans-64-41.5177.3-170.9-111.1000112.3G233 S234 V235 I240 I241G233-F237 VanDerWaalsContact O-CB 3.26Å; G233-F237 WeakPolarHBondContact O-CB 3.45Å; G233-F237 PolarHBondContact O-N 2.8Å; S234-F237 PolarHBondContact O-N 3.41Å; V235-F237 VanDerWaalsContact C-N 3.35Å; V235-F237 PolarHBondContact O-N 2.71Å; F237-I240 PolarHBondContact O-N 3.18Å; F237-I241 HydrophobicContact CD1-CD1 3.63Å; F237-I241 HydrophobicContact CE1-CD1 3.38Å; F237-I241 HydrophobicContact CE1-CG1 4.37Å; F237-I241 HydrophobicContact CG-CD1 4.39Å; F237-I241 HydrophobicContact CZ-CD1 3.92Å; F237-I241 WeakPolarHBondContact O-CG1 3.44Å; F237-I241 PolarHBondContact O-N 2.72Å
238I86.6Confident78.3Confident99 Ų9986 Ų8651%0.50849%0.492SS..Hα-helixtrans-63.9-41.8174.1-70165.3000110.6S234 V235 I240 I241 V242S234-I238 WeakPolarHBondContact O-CB 3.27Å; S234-I238 WeakPolarHBondContact O-CD1 3.41Å; S234-I238 WeakPolarHBondContact O-CG1 3.27Å; S234-I238 PolarHBondContact O-N 3.38Å; V235-I238 PolarHBondContact O-N 2.97Å; I238-I240 VanDerWaalsContact C-N 3.34Å; I238-I240 PolarHBondContact O-N 3.12Å; I238-I241 PolarHBondContact O-N 3.39Å; I238-V242 HydrophobicContact CG2-CG2 4.31Å; I238-V242 WeakPolarHBondContact O-CB 3.42Å; I238-V242 VanDerWaalsContact O-CG2 3.26Å; I238-V242 WeakPolarHBondContact O-CG2 3.15Å; I238-V242 PolarHBondContact O-N 3.35Å
239I84.4Confident79.7Confident97 Ų9784.6 Ų84.650%0.49748%0.48SS..Hα-helixtrans-61.9-42.5176.1-69.3165000110.9V235 I236 V242 M243V235-I239 HydrophobicContact CG1-CD1 3.89Å; V235-I239 VanDerWaalsContact O-CG1 3.22Å; V235-I239 WeakPolarHBondContact O-CG1 3.31Å; V235-I239 PolarHBondContact O-N 3.25Å; I236-I239 PolarHBondContact O-N 3.45Å; I239-V242 PolarHBondContact O-N 2.9Å; I239-M243 HydrophobicContact CG2-CG 4.42Å; I239-M243 WeakPolarHBondContact O-CB 3.45Å; I239-M243 VanDerWaalsContact O-CG 3.28Å; I239-M243 WeakPolarHBondContact O-CG 3.04Å; I239-M243 PolarHBondContact O-N 2.93Å
240I86.3Confident81.2Confident87 Ų8790 Ų9045%0.44649%0.491SS..Hα-helixtrans-62.7-44.8176.1-68165.7000110.6I236 F237 I238 V242 M243 L244I236-I240 HydrophobicContact CG2-CD1 3.96Å; I236-I240 VanDerWaalsContact O-CG1 3.29Å; I236-I240 WeakPolarHBondContact O-CG1 3.45Å; I236-I240 PolarHBondContact O-N 2.79Å; F237-I240 PolarHBondContact O-N 3.18Å; I238-I240 VanDerWaalsContact C-N 3.34Å; I238-I240 PolarHBondContact O-N 3.12Å; I240-V242 PolarHBondContact O-N 3.48Å; I240-M243 PolarHBondContact O-N 3.17Å; I240-L244 HydrophobicContact CG2-CD1 4.05Å; I240-L244 HydrophobicContact CG2-CG 4.44Å; I240-L244 WeakPolarHBondContact O-CB 3.47Å; I240-L244 WeakPolarHBondContact O-CG 3.46Å; I240-L244 PolarHBondContact O-N 2.79Å
241I87.1Confident82.3Confident76 Ų7690.4 Ų90.439%0.3949%0.487SS..Hα-helixtrans-60.8-46176.4-70.7169.1000110.7F237 I238 M243 L244 V245F237-I241 HydrophobicContact CD1-CD1 3.63Å; F237-I241 HydrophobicContact CE1-CD1 3.38Å; F237-I241 HydrophobicContact CE1-CG1 4.37Å; F237-I241 HydrophobicContact CG-CD1 4.39Å; F237-I241 HydrophobicContact CZ-CD1 3.92Å; F237-I241 WeakPolarHBondContact O-CG1 3.44Å; F237-I241 PolarHBondContact O-N 2.72Å; I238-I241 PolarHBondContact O-N 3.39Å; I241-M243 VanDerWaalsContact C-N 3.34Å; I241-M243 PolarHBondContact O-N 3.14Å; I241-L244 PolarHBondContact O-N 2.78Å; I241-V245 HydrophobicContact CG2-CG2 4.36Å; I241-V245 VanDerWaalsContact O-CG2 3.29Å; I241-V245 WeakPolarHBondContact O-CG2 3.38Å; I241-V245 PolarHBondContact O-N 3.12Å
242V90.6Very high83.5Confident75 Ų7595.7 Ų95.746%0.45549%0.494SS..Hα-helixtrans-61.8-43.2177.9171.30000110.7I238 I239 I240 V245 L246I238-V242 HydrophobicContact CG2-CG2 4.31Å; I238-V242 WeakPolarHBondContact O-CB 3.42Å; I238-V242 VanDerWaalsContact O-CG2 3.26Å; I238-V242 WeakPolarHBondContact O-CG2 3.15Å; I238-V242 PolarHBondContact O-N 3.35Å; I239-V242 PolarHBondContact O-N 2.9Å; I240-V242 PolarHBondContact O-N 3.48Å; V242-V245 PolarHBondContact O-N 3.22Å; V242-L246 HydrophobicContact CG1-CD1 4.01Å; V242-L246 HydrophobicContact CG1-CG 4.39Å; V242-L246 WeakPolarHBondContact O-CB 3.47Å; V242-L246 VanDerWaalsContact O-CG 3.25Å; V242-L246 WeakPolarHBondContact O-CG 3.37Å; V242-L246 PolarHBondContact O-N 3.13Å
243M90.3Very high84Confident108 Ų108101 Ų10153%0.53250%0.503SS..Hα-helixtrans-63.3-42176.3-74.5-67.6-76.200112.4I239 I240 I241 L246 L247I239-M243 HydrophobicContact CG2-CG 4.42Å; I239-M243 WeakPolarHBondContact O-CB 3.45Å; I239-M243 VanDerWaalsContact O-CG 3.28Å; I239-M243 WeakPolarHBondContact O-CG 3.04Å; I239-M243 PolarHBondContact O-N 2.93Å; I240-M243 PolarHBondContact O-N 3.17Å; I241-M243 VanDerWaalsContact C-N 3.34Å; I241-M243 PolarHBondContact O-N 3.14Å; M243-L246 PolarHBondContact O-N 2.98Å; M243-L247 WeakPolarHBondContact O-CB 3.31Å; M243-L247 WeakPolarHBondContact O-CG 3.43Å; M243-L247 PolarHBondContact O-N 3.05Å
244L91.4Very high84.2Confident97 Ų97109 Ų10951%0.50852%0.522SS..Hα-helixtrans-64.4-43.1175-73.2172.5000111.7I240 I241 L246 L247 L248I240-L244 HydrophobicContact CG2-CD1 4.05Å; I240-L244 HydrophobicContact CG2-CG 4.44Å; I240-L244 WeakPolarHBondContact O-CB 3.47Å; I240-L244 WeakPolarHBondContact O-CG 3.46Å; I240-L244 PolarHBondContact O-N 2.79Å; I241-L244 PolarHBondContact O-N 2.78Å; L244-L246 PolarHBondContact O-N 2.92Å; L244-L247 PolarHBondContact O-N 3.42Å; L244-L248 WeakPolarHBondContact O-CB 3.02Å; L244-L248 VanDerWaalsContact O-CG 3.27Å; L244-L248 WeakPolarHBondContact O-CG 3.38Å; L244-L248 PolarHBondContact O-N 2.74Å
245V91.5Very high83.2Confident73 Ų73111.7 Ų111.744%0.44253%0.528SS..Hα-helixtrans-62.7-42.6175.5171.90000110.7I241 V242 L248 L249I241-V245 HydrophobicContact CG2-CG2 4.36Å; I241-V245 VanDerWaalsContact O-CG2 3.29Å; I241-V245 WeakPolarHBondContact O-CG2 3.38Å; I241-V245 PolarHBondContact O-N 3.12Å; V242-V245 PolarHBondContact O-N 3.22Å; V245-L248 PolarHBondContact O-N 3.13Å; V245-L249 HydrophobicContact CG1-CD1 3.92Å; V245-L249 HydrophobicContact CG1-CG 4.3Å; V245-L249 WeakPolarHBondContact O-CB 3.49Å; V245-L249 WeakPolarHBondContact O-CG 3.5Å; V245-L249 PolarHBondContact O-N 3.21Å
246L89.7Confident82.2Confident91 Ų91118 Ų11848%0.47654%0.543SS..Hα-helixtrans-65.4-39.2176.5-71.5174.6000112.5V242 M243 L244 L249 K250V242-L246 HydrophobicContact CG1-CD1 4.01Å; V242-L246 HydrophobicContact CG1-CG 4.39Å; V242-L246 WeakPolarHBondContact O-CB 3.47Å; V242-L246 VanDerWaalsContact O-CG 3.25Å; V242-L246 WeakPolarHBondContact O-CG 3.37Å; V242-L246 PolarHBondContact O-N 3.13Å; M243-L246 PolarHBondContact O-N 2.98Å; L244-L246 PolarHBondContact O-N 2.92Å; L246-L249 PolarHBondContact O-N 3.38Å; L246-K250 WeakPolarHBondContact O-CB 3.23Å; L246-K250 PolarHBondContact O-N 2Å
247L88.3Confident80.5Confident106 Ų106121.6 Ų121.656%0.55556%0.556SS**Hα-helixtrans-65.5-43.2173.8-76.9171.1000111.5M243 L244 K250 Y251M243-L247 WeakPolarHBondContact O-CB 3.31Å; M243-L247 WeakPolarHBondContact O-CG 3.43Å; M243-L247 PolarHBondContact O-N 3.05Å; L244-L247 PolarHBondContact O-N 3.42Å; L247-K250 PolarHBondContact O-N 3.23Å; L247-Y251 VanDerWaalsContact O-CB 3.23Å; L247-Y251 WeakPolarHBondContact O-CB 3.27Å; L247-Y251 PolarHBondContact O-N 2.64Å
248L85.7Confident78.7Confident102 Ų102123.4 Ų123.453%0.53457%0.566SS.*Hα-helixtrans-65-38.8175.2-73.1173.4000112L244 V245 Y251 R252L244-L248 WeakPolarHBondContact O-CB 3.02Å; L244-L248 VanDerWaalsContact O-CG 3.27Å; L244-L248 WeakPolarHBondContact O-CG 3.38Å; L244-L248 PolarHBondContact O-N 2.74Å; V245-L248 PolarHBondContact O-N 3.13Å; L248-Y251 PolarHBondContact O-N 3.39Å; L248-R252 VanDerWaalsContact O-CB 3.27Å; L248-R252 WeakPolarHBondContact O-CB 3.45Å; L248-R252 VanDerWaalsContact O-CG 3.27Å; L248-R252 WeakPolarHBondContact O-CG 3.33Å; L248-R252 PolarHBondContact O-N 3.44Å
249L83.4Confident76.5Confident79 Ų79122.9 Ų122.941%0.41457%0.571SS.*Hα-helixtrans-67.9-39.9174.2-72.8173.6000111.5V245 L246 R253V245-L249 HydrophobicContact CG1-CD1 3.92Å; V245-L249 HydrophobicContact CG1-CG 4.3Å; V245-L249 WeakPolarHBondContact O-CB 3.49Å; V245-L249 WeakPolarHBondContact O-CG 3.5Å; V245-L249 PolarHBondContact O-N 3.21Å; L246-L249 PolarHBondContact O-N 3.38Å; L249-R253 VanDerWaalsContact O-CB 3.24Å; L249-R253 WeakPolarHBondContact O-CB 3.24Å; L249-R253 VanDerWaalsContact O-CG 3.23Å; L249-R253 WeakPolarHBondContact O-CG 3.44Å; L249-R253 PolarHBondContact O-N 3.41Å
250K83.2Confident74.6Confident158 Ų158122.4 Ų122.469%0.68757%0.574SS**Hα-helixtrans-64.8-43.7172.7-86.5-172.8172.8179.50111.4L246 L247 R253 R254L246-K250 WeakPolarHBondContact O-CB 3.23Å; L246-K250 PolarHBondContact O-N 2Å; L247-K250 PolarHBondContact O-N 3.23Å; K250-R253 PolarHBondContact O-N 3.48Å; K250-R254 WeakPolarHBondContact O-CB 3.27Å; K250-R254 PolarHBondContact O-N 3.07Å
251Y78.4Confident72.2Confident118 Ų118127.7 Ų127.746%0.46360%0.597SS.*Hα-helixtrans-61.4-49.1176.2-178.4-97.5000111L247 L248 R253 R254 H255L247-Y251 VanDerWaalsContact O-CB 3.23Å; L247-Y251 WeakPolarHBondContact O-CB 3.27Å; L247-Y251 PolarHBondContact O-N 2.64Å; L248-Y251 PolarHBondContact O-N 3.39Å; Y251-R253 PolarHBondContact O-N 3.47Å; Y251-R254 PolarHBondContact O-N 2.73Å; Y251-H255 AromaticContact CE1-CD2 3.61Å; Y251-H255 AromaticContact CE1-NE2 3.92Å; Y251-H255 AromaticContact CE2-CD2 3.62Å; Y251-H255 AromaticContact CE2-NE2 3.48Å; Y251-H255 WeakPolarHBondContact CE2-NE2 3.28Å; Y251-H255 AromaticContact CZ-CD2 3.41Å; Y251-H255 VanDerWaalsContact CZ-CD2 3.41Å; Y251-H255 AromaticContact CZ-NE2 3.26Å; Y251-H255 VanDerWaalsContact CZ-NE2 3.26Å; Y251-H255 PolarHBondContact O-CD2 3.41Å; Y251-H255 PolarHBondContact O-N 2.81Å; Y251-H255 PolarHBondContact OH-NE2 3.04Å
252R81Confident70.1Confident170 Ų170131.7 Ų131.764%0.64261%0.613SS**Hα-helixtrans-62.4-39173.9-75.1-178.7177.7-170.60.5112.5L248 R256L248-R252 VanDerWaalsContact O-CB 3.27Å; L248-R252 WeakPolarHBondContact O-CB 3.45Å; L248-R252 VanDerWaalsContact O-CG 3.27Å; L248-R252 WeakPolarHBondContact O-CG 3.33Å; L248-R252 PolarHBondContact O-N 3.44Å; R252-R256 VanDerWaalsContact O-CB 3.3Å; R252-R256 WeakPolarHBondContact O-CB 3.15Å; R252-R256 VanDerWaalsContact O-CG 3.29Å; R252-R256 WeakPolarHBondContact O-CG 3.42Å; R252-R256 PolarHBondContact O-N 3.22Å
253R76.1Confident67.5Low178 Ų178134.1 Ų134.167%0.67263%0.629SS**Hα-helixtrans-67-36.8174.5-79.7-178.8-170.6-170.94.3111.8L249 K250 Y251 R256 K257L249-R253 VanDerWaalsContact O-CB 3.24Å; L249-R253 WeakPolarHBondContact O-CB 3.24Å; L249-R253 VanDerWaalsContact O-CG 3.23Å; L249-R253 WeakPolarHBondContact O-CG 3.44Å; L249-R253 PolarHBondContact O-N 3.41Å; K250-R253 PolarHBondContact O-N 3.48Å; Y251-R253 PolarHBondContact O-N 3.47Å; R253-R256 PolarHBondContact O-N 3.19Å; R253-K257 WeakPolarHBondContact O-CG 3.3Å; R253-K257 PolarHBondContact O-N 3.45Å
254R72.3Confident65.1Low205 Ų205133.5 Ų133.577%0.77464%0.64SS**Hα-helixtrans-69.9-41.3176.9-146.1178.3-165.5175.12.5110.7K250 Y251 K257K250-R254 WeakPolarHBondContact O-CB 3.27Å; K250-R254 PolarHBondContact O-N 3.07Å; Y251-R254 PolarHBondContact O-N 2.73Å; R254-K257 PolarHBondContact O-N 3.45Å
255H57.8Low62.5Low110 Ų110134.8 Ų134.851%0.50965%0.653SS.*Hα-helixtrans-69.5-33.2172.9-89.1-84.8000113.4Y251 K257 H258Y251-H255 AromaticContact CE1-CD2 3.61Å; Y251-H255 AromaticContact CE1-NE2 3.92Å; Y251-H255 AromaticContact CE2-CD2 3.62Å; Y251-H255 AromaticContact CE2-NE2 3.48Å; Y251-H255 WeakPolarHBondContact CE2-NE2 3.28Å; Y251-H255 AromaticContact CZ-CD2 3.41Å; Y251-H255 VanDerWaalsContact CZ-CD2 3.41Å; Y251-H255 AromaticContact CZ-NE2 3.26Å; Y251-H255 VanDerWaalsContact CZ-NE2 3.26Å; Y251-H255 PolarHBondContact O-CD2 3.41Å; Y251-H255 PolarHBondContact O-N 2.81Å; Y251-H255 PolarHBondContact OH-NE2 3.04Å; H255-K257 PolarHBondContact O-N 3.16Å; H255-H258 PolarHBondContact O-N 3.44Å
256R59.5Low59.9Low212 Ų212139.9 Ų139.980%0.868%0.676SS**Hα-helixtrans-67.2-16.8171.3-80.8-178.1177.2-172.5-1.1113.4R252 R253R252-R256 VanDerWaalsContact O-CB 3.3Å; R252-R256 WeakPolarHBondContact O-CB 3.15Å; R252-R256 VanDerWaalsContact O-CG 3.29Å; R252-R256 WeakPolarHBondContact O-CG 3.42Å; R252-R256 PolarHBondContact O-N 3.22Å; R253-R256 PolarHBondContact O-N 3.19Å
257K46.3Very low57.1Low179 Ų179141.1 Ų141.178%0.77869%0.693SS**THydrogen-bonded Turntrans-86.2-8.8174.7-72.9-177.7-179.8-163.30113.8R253 R254 H255R253-K257 WeakPolarHBondContact O-CG 3.3Å; R253-K257 PolarHBondContact O-N 3.45Å; R254-K257 PolarHBondContact O-N 3.45Å; H255-K257 PolarHBondContact O-N 3.16Å
258H43.8Very low54.7Low172 Ų172144.2 Ų144.280%0.79671%0.709SS**  trans-101.560.2161.3-83.3-51.6000109.6H255H255-H258 PolarHBondContact O-N 3.44Å
259S38.9Very low52.3Low88 Ų88144.6 Ų144.662%0.61572%0.72SS**  trans-80.4133148.1-1750000106.5Q261S259-Q261 PolarHBondContact O-N 3.33Å
260P44.2Very low49.9Very low87 Ų87146.9 Ų146.957%0.56574%0.737SS**  trans-55.2138.1165.124.4-30000107.7H262P260-H262 PolarHBondContact O-N 3.33Å
261Q37.4Very low47.5Very low197 Ų197148 Ų14892%0.92175%0.75SS**  trans-62.187.3164.9-76.2-173.6-16.200107.5S259 T263S259-Q261 PolarHBondContact O-N 3.33Å; Q261-T263 VanDerWaalsContact C-N 3.33Å; Q261-T263 PolarHBondContact O-N 3.44Å; Q261-T263 VanDerWaalsContact O-N 3.16Å
262H42.1Very low45.4Very low160 Ų160146.5 Ų146.574%0.74176%0.762SS**  trans-72102.5153.5-84.4-79.2000106.1P260 A264P260-H262 PolarHBondContact O-N 3.33Å; H262-A264 PolarHBondContact O-N 3.5Å
263T37.1Very low43.3Very low127 Ų127144.9 Ų144.978%0.77977%0.771SS**  trans-10.1120.6152.542.20000113.5Q261 T265Q261-T263 VanDerWaalsContact C-N 3.33Å; Q261-T263 PolarHBondContact O-N 3.44Å; Q261-T263 VanDerWaalsContact O-N 3.16Å; T263-T265 PolarHBondContact O-N 2.88Å
264A38.4Very low41.5Very low94 Ų94142.5 Ų142.578%0.77778%0.779SS**  trans-46.7126.6174.100000111.5H262 L266H262-A264 PolarHBondContact O-N 3.5Å; A264-L266 PolarHBondContact O-N 3.36Å
265T37.3Very low39.6Very low125 Ų125142.6 Ų142.677%0.76779%0.785SS**  trans-57.1116.5162.146.90000109.1T263 S267T263-T265 PolarHBondContact O-N 2.88Å; T265-S267 PolarHBondContact O-N 3.22Å; T265-S267 VanDerWaalsContact O-N 3.12Å
266L36.5Very low38.4Very low179 Ų179149.1 Ų149.194%0.93781%0.805SS**  trans-52.5115.8166.3-80.8162.4000108.9A264 L268A264-L266 PolarHBondContact O-N 3.36Å; L266-L268 PolarHBondContact O-N 3.29Å
267S32.4Very low37Very low117 Ų117142.7 Ų142.782%0.81880%0.804SS**  trans-82.6113.3178-520000108.5T265T265-S267 PolarHBondContact O-N 3.22Å; T265-S267 VanDerWaalsContact O-N 3.12Å
268L36.4Very low36.3Very low171 Ų171138.3 Ų138.390%0.89581%0.81SS**  trans-90.6112.8167.6-161.285.8000107.7L266L266-L268 PolarHBondContact O-N 3.29Å
269S36Very low35.6Very low111 Ų111134 Ų13478%0.77681%0.813SS**  trans-169.6125.1151.3-82.40000112.5
270T32.7Very low35.4Very low126 Ų126134.1 Ų134.177%0.77383%0.827SS**  trans76.798.5144.3-53.90000117.8
271L32.7Very low34.9Very low182 Ų182133.7 Ų133.795%0.95384%0.839SS**  trans-129.3126.8138.3-132.779.6000109.8
272A35.4Very low34.9Very low87 Ų87131.6 Ų131.672%0.71983%0.834SS**  trans-65151-170.400000114.1
273T36.8Very low34.9Very low136 Ų136130.7 Ų130.783%0.83484%0.835SS**  trans-69.3147.6158.347.30000109.9
274P37.4Very low34.9Very low128 Ų128132 Ų13283%0.83184%0.837SS**  -138.2153.5108.133.5-18.6000114.8
275K33.5Very low34.7Very low206 Ų206131.1 Ų131.190%0.89684%0.837SS**  trans-61.1129179.3-178.4-179.3-171.8172.80114.1
276R31.5Very low34.7Very low248 Ų248131 Ų13194%0.93684%0.841SS**  trans-176.6129.8134.4-137.2171174.9166-3.3113.5
277G30.1Very low35Very low76 Ų76131.4 Ų131.478%0.78484%0.838SS**  trans102.594.7134.500000119.4
278G31Very low35.5Very low88 Ų88131.1 Ų131.191%0.90783%0.834SS**  78.7124.312200000120.7
279G30.5Very low35.7Very low82 Ų82128.4 Ų128.485%0.84583%0.829SS**  trans119.490.1138.200000117.7
280G33.1Very low35.8Very low89 Ų89129.8 Ų129.892%0.91883%0.828SS**  trans47.4126.613300000122.1
281G34.8Very low36.3Very low79 Ų79131 Ų13181%0.81483%0.828SS**  trans160.3102.1154.300000114.3
282N38Very low36.7Very low152 Ų152129.3 Ų129.381%0.81382%0.818SS**  trans-57.4146.2171.4-75.8-2.9000112.5
283N40.6Very low37.1Very low142 Ų142131.8 Ų131.876%0.75982%0.818SS**  174.8128.7111.2-82.6-21.9000112.6
284N37.4Very low37.3Very low155 Ų155129.6 Ų129.683%0.82981%0.806SS**  trans48.597.7145.7-64.6-5.5000121
285G34.6Very low37.5Very low75 Ų75131.6 Ų131.677%0.77381%0.809SS**  49.3104.311600000120.1
286S37.6Very low38Very low123 Ų123132.8 Ų132.886%0.8681%0.808SS**  178.1127.1119.231.30000109.1
287E42.3Very low38.2Very low187 Ų187127 Ų12787%0.87480%0.8SS**  trans-68.5139.6-176.3-60162.913300111.6
288P42.4Very low38.7Very low111 Ų111127.3 Ų127.372%0.72180%0.795SS**  trans-91.8119.7157.729-20.7000109.6D290P288-D290 PolarHBondContact O-N 3.49Å
289S41.8Very low39.1Very low113 Ų113130.2 Ų130.279%0.7979%0.79SS**  trans-75.2101.2172.7-26.20000109.4I291S289-I291 PolarHBondContact O-N 2.6Å
290D37.7Very low39.9Very low141 Ų141131.3 Ų131.375%0.75479%0.785SS**  trans-68.2105.7168.1-74.8-33.8000109.8P288 I292P288-D290 PolarHBondContact O-N 3.49Å; D290-I292 PolarHBondContact O-N 3.41Å; D290-I292 VanDerWaalsContact O-N 3.1Å
291I43.6Very low40.5Very low150 Ų150132.5 Ų132.577%0.76977%0.774SS**  trans-76.995.1165.8-62.9175.4000107.6S289 I293S289-I291 PolarHBondContact O-N 2.6Å; I291-I293 HydrophobicContact CG2-CG1 3.95Å; I291-I293 PolarHBondContact O-N 3.17Å
292I40.3Very low40.6Very low147 Ų147137.9 Ų137.975%0.75478%0.775SS**  trans-73.6101.9164.9-59.3173.8000107.3D290 P294D290-I292 PolarHBondContact O-N 3.41Å; D290-I292 VanDerWaalsContact O-N 3.1Å; I292-P294 WeakPolarHBondContact O-CD 3.46Å
293I44.8Very low40.5Very low140 Ų140136.3 Ų136.372%0.71878%0.775SS**  trans-81.3118.4164.4-56.8176.7000107I291 L295I291-I293 HydrophobicContact CG2-CG1 3.95Å; I291-I293 PolarHBondContact O-N 3.17Å; I293-L295 PolarHBondContact O-N 2.73Å
294P41.2Very low40.7Very low90 Ų90135.6 Ų135.658%0.58478%0.778SS**  trans-70.5119177.727.2-30.7000109.7I292 R296I292-P294 WeakPolarHBondContact O-CD 3.46Å; P294-R296 VanDerWaalsContact C-N 3.33Å; P294-R296 PolarHBondContact O-N 3.39Å
295L40.1Very low40.6Very low170 Ų170136.4 Ų136.489%0.8978%0.777SS**  trans-60.6100.2156.7-71.9169.1000106.8I293 T297I293-L295 PolarHBondContact O-N 2.73Å; L295-T297 PolarHBondContact O-N 3.26Å
296R44.3Very low41Very low231 Ų231143.5 Ų143.587%0.87278%0.782SS**PPolyproline II helixtrans-64.4120.6168-93.4-165.216689.70.1108.2P294P294-R296 VanDerWaalsContact C-N 3.33Å; P294-R296 PolarHBondContact O-N 3.39Å
297T35.9Very low41.3Very low126 Ų126144.8 Ų144.877%0.77377%0.774SS**PPolyproline II helixtrans-53.4143.7175.941.10000112.6L295L295-T297 PolarHBondContact O-N 3.26Å
298A41.8Very low41.4Very low83 Ų83145.5 Ų145.569%0.68677%0.774SS**PPolyproline II helixtrans-49.9133.8154.200000109.7
299D38.8Very low41.4Very low148 Ų148146.4 Ų146.479%0.79178%0.777SS**  -176.9118125.3-89.5-25.3000110.8
300S46.9Very low41.5Very low105 Ų105146.8 Ų146.873%0.73478%0.78SS**  trans61.9141.7144.769.60000121.1
301V45.9Very low42.2Very low114 Ų114143.4 Ų143.469%0.69178%0.778SS**  trans86.188.9159.7-153.10000116.1
302F36.6Very low42.2Very low192 Ų192144.2 Ų144.284%0.84278%0.784SS**  164108.9120.2-100.8-83.2000109.5
303C36.8Very low42.5Very low120 Ų120148.6 Ų148.681%0.81179%0.793SS**  trans-90.6123.9159.2-69.20000107.4H305C303-H305 PolarHBondContact O-N 3.13Å; C303-H305 VanDerWaalsContact O-N 3.17Å
304P44Very low42.7Very low126 Ų126144.7 Ų144.782%0.81879%0.787SS**  trans-71.9109.6162.5-8.624.9000107.6Y306P304-Y306 PolarHBondContact O-N 3.12Å
305H36Very low42.5Very low173 Ų173149.1 Ų149.180%0.80180%0.8SS**  trans-62.8110.7169.2-160.4-86.8000107.8C303 E307C303-H305 PolarHBondContact O-N 3.13Å; C303-H305 VanDerWaalsContact O-N 3.17Å; H305-E307 PolarHBondContact O-N 3.5Å
306Y42.2Very low43.3Very low224 Ų224145.6 Ų145.688%0.87879%0.787SS**  trans-80.9100171.5-146.9-90.8000107.8P304P304-Y306 PolarHBondContact O-N 3.12Å
307E43.6Very low43.5Very low150 Ų150140.6 Ų140.670%0.70178%0.782SS**  trans-66.3128.7171.2-172164.1175.900109.5H305 V309H305-E307 PolarHBondContact O-N 3.5Å; E307-V309 PolarHBondContact O-N 3.17Å
308K44.2Very low44.1Very low202 Ų202144 Ų14488%0.87878%0.782SS**  trans-8392-177.1-156.5-179.3-167.9179.20108.3
309V42.6Very low44.7Very low130 Ų130147.4 Ų147.479%0.78879%0.787SS**  trans-82.1124.9167.5-92.40000110E307E307-V309 PolarHBondContact O-N 3.17Å
310S44.8Very low45.2Very low121 Ų121146 Ų14685%0.84678%0.784SS**  trans-65.3146.4178.2-59.50000113.1
311G51.6Low45.2Very low69 Ų69148.9 Ų148.971%0.71179%0.786SS**  trans93121.1145.900000117.1
312D44.4Very low45.1Very low167 Ų167151.9 Ų151.989%0.89379%0.792SS**  trans8982.3161.2-55.8-19.8000117.8G314D312-G314 PolarHBondContact O-N 3.23Å; D312-G314 VanDerWaalsContact O-N 3.13Å
313Y45.5Very low45.6Very low239 Ų239150.5 Ų150.594%0.93779%0.79SS**  trans-67.4101.2162.9-99.1-91.7000110.5
314G50.6Low46.6Very low59 Ų59150 Ų15061%0.60879%0.786SS**PPolyproline II helixtrans-69.4151.2155.700000111.3D312D312-G314 PolarHBondContact O-N 3.23Å; D312-G314 VanDerWaalsContact O-N 3.13Å
315H35.8Very low47Very low182 Ų182150.2 Ų150.284%0.84379%0.787SS**PPolyproline II helixtrans-52.5139.3176.7-8958.3000111.6V317H315-V317 PolarHBondContact O-N 2.96Å; H315-V317 VanDerWaalsContact O-N 3.14Å
316P57.8Low47.9Very low96 Ų96151 Ų15162%0.62379%0.791SS**PPolyproline II helixtrans-65.1118.4176.226.3-31.8000109.8
317V47.6Very low48.2Very low126 Ų126145.3 Ų145.376%0.76478%0.784SS**PPolyproline II helixtrans-81.5117.1169.6178.10000107.7H315 I319H315-V317 PolarHBondContact O-N 2.96Å; H315-V317 VanDerWaalsContact O-N 3.14Å; V317-I319 HydrophobicContact CG1-CG1 4.47Å; V317-I319 PolarHBondContact O-N 3.18Å
318Y48.8Very low48.6Very low199 Ų199143.7 Ų143.778%0.7879%0.786SS**  trans-80.1113.2170.4-63-86.7000108.7
319I55.1Low48.6Very low154 Ų154138.3 Ų138.379%0.7978%0.78SS**  trans-88.6109.9167.9-57.7171.9000106.8V317 Q321V317-I319 HydrophobicContact CG1-CG1 4.47Å; V317-I319 PolarHBondContact O-N 3.18Å; I319-Q321 PolarHBondContact O-N 3.3Å
320V47.7Very low48.5Very low119 Ų119138.5 Ų138.572%0.72178%0.776SS**  trans-79.5110.6171.1179.70000107.4E322V320-E322 PolarHBondContact O-N 3.38Å
321Q48Very low48.9Very low165 Ų165138.8 Ų138.877%0.77177%0.767SS**  trans-85.299.9169.6-165.5171.73.700107.8I319 M323I319-Q321 PolarHBondContact O-N 3.3Å; Q321-M323 PolarHBondContact O-N 3.27Å; Q321-M323 VanDerWaalsContact O-N 3.13Å
322E43.5Very low48.9Very low177 Ų177145.1 Ų145.183%0.82777%0.771SS**  trans-62.6111.7171.5-71.5-175.5167.400109.1V320V320-E322 PolarHBondContact O-N 3.38Å
323M47.6Very low48.7Very low162 Ų162146.7 Ų146.780%0.79877%0.766SS**PPolyproline II helixtrans-80.2129.6168.2-76.1-179.3-163.500108.9Q321Q321-M323 PolarHBondContact O-N 3.27Å; Q321-M323 VanDerWaalsContact O-N 3.13Å
324P57.3Low48.7Very low111 Ų111145.3 Ų145.372%0.72176%0.764SS**PPolyproline II helixtrans-63.2147.6172.225.1-31000110.2Q326P324-Q326 PolarHBondContact O-N 3.18Å; P324-Q326 VanDerWaalsContact O-N 3.17Å
325P52.9Low48.7Very low130 Ų130152.2 Ų152.284%0.84479%0.794SS**PPolyproline II helixtrans-58.7121.7-175.922.4-32.1000110.5S327P325-S327 PolarHBondContact O-N 3.23Å
326Q53.9Low49.4Very low190 Ų190150.7 Ų150.789%0.88879%0.792SS**PPolyproline II helixtrans-62125.3170.4-79.9-155.7-7.800109.4P324P324-Q326 PolarHBondContact O-N 3.18Å; P324-Q326 VanDerWaalsContact O-N 3.17Å
327S48.3Very low48.9Very low104 Ų104153.6 Ų153.673%0.72780%0.8SS**PPolyproline II helixtrans-64.3143171.347.20000110.5P325 A329P325-S327 PolarHBondContact O-N 3.23Å; S327-A329 PolarHBondContact O-N 3.1Å
328P52Low49Very low115 Ų115155.1 Ų155.175%0.74780%0.802SS**PPolyproline II helixtrans-66.2129.5178.925.5-32000110.7N330P328-N330 PolarHBondContact O-N 3.19Å
329A45.3Very low49Very low90 Ų90152.5 Ų152.574%0.74480%0.804SS**  trans-66.8113.2174.400000110.1S327 I331S327-A329 PolarHBondContact O-N 3.1Å; A329-I331 PolarHBondContact O-N 3.19Å
330N40.8Very low48.6Very low133 Ų133152.4 Ų152.471%0.71181%0.805SS**  trans-70.5106.4172.1-70.1-43000109.6P328 Y332P328-N330 PolarHBondContact O-N 3.19Å; N330-Y332 HydrophobicContact CB-CD2 4.49Å; N330-Y332 HydrophobicContact CB-CE2 4Å
331I53.2Low48.7Very low127 Ų127154.7 Ų154.765%0.65181%0.81SS**  trans-92.8112.3169.2-59.3173.7000107.4A329 Y333A329-I331 PolarHBondContact O-N 3.19Å; I331-Y333 HydrophobicContact CG2-CE1 4.45Å
332Y49.9Very low48.7Very low203 Ų203153.9 Ų153.980%0.79681%0.813SS**PPolyproline II helixtrans-89.8124.1170.3-70.4-89.4000109.4N330N330-Y332 HydrophobicContact CB-CD2 4.49Å; N330-Y332 HydrophobicContact CB-CE2 4Å
333Y41.8Very low49.1Very low200 Ų200152.2 Ų152.278%0.78481%0.812SS**PPolyproline II helixtrans-83.8125.7165.2-57.4-83.4000108.5I331I331-Y333 HydrophobicContact CG2-CE1 4.45Å
334K45.3Very low49.3Very low210 Ų210151.3 Ų151.391%0.91381%0.813SS**PPolyproline II helixtrans-81.5117.8169.9-171.6175.5-178.5178.60107.7
335V50.5Low48.5Very low203 Ų203155 Ų155100%1.2382%0.821SS**  trans-72.40174-170.90000110

Retrieved 335 of 335 residues in 72.1 ms (Link to these results)

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