A0A087XNB3_POEFO Loading...

Nephronophthisis 1

AlphaFold DB , UniProt , Accession A0A087XNB3, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 699 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
1M39.9Very low66.8Low238 Ų238114.6 Ų114.6100%1.17256%0.56SS**  0139.80-70.9178.8177.600107.9
2P42.3Very low68.3Low115 Ų115105.6 Ų105.675%0.74752%0.517SS*.PPolyproline II helixtrans-64.2150.8168.729.6-34.7000110.2K4P2-K4 PolarHBondContact O-N 2.99Å
3P51.9Low69.9Low125 Ų125101.1 Ų101.181%0.81249%0.494SS*.PPolyproline II helixtrans-63.7132173.327.5-33.4000109.7R5P3-R5 PolarHBondContact O-N 2.84Å
4K58.2Low71.3Confident195 Ų195105.3 Ų105.385%0.84850%0.502SS*.PPolyproline II helixtrans-58.7126.9171.1-69.2-176.3176.2-176.80108.7P2 R6P2-K4 PolarHBondContact O-N 2.99Å; K4-R6 PolarHBondContact O-N 3.42Å
5R57.9Low72.5Confident230 Ų230104.5 Ų104.587%0.86850%0.498SS*.PPolyproline II helixtrans-54.5125.8168.5-71.6-172.3175.9-164.3-1.5107.8P3 L67P3-R5 PolarHBondContact O-N 2.84Å; R5-L67 HydrophobicContact CB-CD1 4.04Å
6R67.9Low73.7Confident130 Ų13097.9 Ų97.949%0.49147%0.467SS..PPolyproline II helixtrans-87.2144.1-177.7-60.6-173.2-172.9-169.21.8109.4K4 Q10 L11K4-R6 PolarHBondContact O-N 3.42Å; R6-Q10 HydrophobicContact CB-CB 4.45Å; R6-L11 HydrophobicContact CB-CD2 4.13Å; R6-L11 HydrophobicContact CB-CG 4.4Å
7G79.5Confident74.7Confident8 Ų896.1 Ų96.18%0.08246%0.46CS..PPolyproline II helixtrans-73.7154.6174.100000112.4L9 Q10 L11 E66G7-L9 VanDerWaalsContact C-N 3.32Å; G7-L9 PolarHBondContact O-N 2.87Å; G7-Q10 WeakPolarHBondContact O-CA 2.99Å; G7-Q10 WeakPolarHBondContact O-CB 3.36Å; G7-Q10 PolarHBondContact O-N 3.15Å; G7-L11 PolarHBondContact O-N 2.94Å; G7-L11 VanDerWaalsContact O-N 3.15Å; G7-E66 WeakPolarHBondContact CA-OE2 3.22Å
8P82.6Confident75.7Confident34 Ų3494.7 Ų94.722%0.22145%0.453CS..Hα-helixtrans-54.1-40.5-178.2-28.937000114.8Q10 L11 A12 L61 D65 E66P8-Q10 VanDerWaalsContact C-N 3.26Å; P8-Q10 PolarHBondContact O-N 2.85Å; P8-L11 WeakPolarHBondContact O-CB 3.44Å; P8-L11 PolarHBondContact O-N 2.59Å; P8-A12 PolarHBondContact O-N 3.37Å; P8-L61 HydrophobicContact CB-CD1 3.87Å; P8-L61 HydrophobicContact CB-CD2 3.53Å; P8-L61 HydrophobicContact CB-CG 4.36Å; P8-L61 HydrophobicContact CG-CD2 4.43Å; P8-D65 WeakPolarHBondContact CD-O 3.25Å; P8-D65 HydrophobicContact CG-CB 4.4Å; P8-D65 WeakPolarHBondContact CG-O 3.35Å; P8-E66 WeakPolarHBondContact CD-OE1 3.38Å
9L84.7Confident76.5Confident4 Ų490 Ų902%0.02143%0.431CS..Hα-helixtrans-62.8-33.7176.2-179.562000111.7G7 L11 Q13 L58 E66 Y73 R76 K77G7-L9 VanDerWaalsContact C-N 3.32Å; G7-L9 PolarHBondContact O-N 2.87Å; L9-L11 VanDerWaalsContact C-N 3.31Å; L9-Q13 WeakPolarHBondContact O-CB 3.41Å; L9-Q13 VanDerWaalsContact O-CG 3.29Å; L9-Q13 WeakPolarHBondContact O-CG 3.4Å; L9-Q13 PolarHBondContact O-N 3.24Å; L9-L58 HydrophobicContact CD1-CD1 3.63Å; L9-E66 WeakPolarHBondContact CB-OE1 3.18Å; L9-E66 PolarHBondContact N-OE1 2.87Å; L9-Y73 HydrophobicContact CB-CE2 3.93Å; L9-Y73 HydrophobicContact CD2-CD2 3.63Å; L9-Y73 HydrophobicContact CD2-CE2 3.72Å; L9-Y73 HydrophobicContact CD2-CG 4.38Å; L9-Y73 HydrophobicContact CG-CE2 4.38Å; L9-R76 HydrophobicContact CD2-CB 4.05Å; L9-K77 HydrophobicContact CD1-CB 4.35Å
10Q83.8Confident77.3Confident102 Ų10290.1 Ų90.148%0.47743%0.429SS..Hα-helixtrans-76-19.5176.1-162.818035.700112.9R6 G7 P8R6-Q10 HydrophobicContact CB-CB 4.45Å; G7-Q10 WeakPolarHBondContact O-CA 2.99Å; G7-Q10 WeakPolarHBondContact O-CB 3.36Å; G7-Q10 PolarHBondContact O-N 3.15Å; P8-Q10 VanDerWaalsContact C-N 3.26Å; P8-Q10 PolarHBondContact O-N 2.85Å
11L86Confident78.1Confident80 Ų8092.8 Ų92.842%0.41944%0.435SS..Hα-helixtrans-78.1-48.5169.2-63.6174.7000110.1R6 G7 P8 L9 Q13 R14 E15R6-L11 HydrophobicContact CB-CD2 4.13Å; R6-L11 HydrophobicContact CB-CG 4.4Å; G7-L11 PolarHBondContact O-N 2.94Å; G7-L11 VanDerWaalsContact O-N 3.15Å; P8-L11 WeakPolarHBondContact O-CB 3.44Å; P8-L11 PolarHBondContact O-N 2.59Å; L9-L11 VanDerWaalsContact C-N 3.31Å; L11-Q13 VanDerWaalsContact C-N 3.31Å; L11-Q13 PolarHBondContact O-N 2.82Å; L11-R14 WeakPolarHBondContact O-CA 3.48Å; L11-R14 WeakPolarHBondContact O-CB 3.39Å; L11-R14 PolarHBondContact O-N 3.32Å; L11-E15 PolarHBondContact O-N 2.97Å
12A85.4Confident80.6Confident6 Ų685.7 Ų85.75%0.0540%0.399CS..Hα-helixtrans-56.9-42.1174.500000112.2P8 R14 E15 V16 L58 L61P8-A12 PolarHBondContact O-N 3.37Å; A12-R14 VanDerWaalsContact C-N 3.27Å; A12-R14 PolarHBondContact O-N 3.29Å; A12-E15 WeakPolarHBondContact O-CB 3.48Å; A12-E15 PolarHBondContact O-N 3.44Å; A12-E15 VanDerWaalsContact O-N 3.1Å; A12-V16 WeakPolarHBondContact O-CG2 3.31Å; A12-V16 PolarHBondContact O-N 2.93Å; A12-L58 HydrophobicContact CB-CD1 4.09Å; A12-L61 HydrophobicContact CB-CD1 4.29Å
13Q88.4Confident83Confident47 Ų4780.5 Ų80.522%0.2237%0.365CS..Hα-helixtrans-56.6-38172.6-82.2-174.3-42.600113.4L9 L11 D17 E80L9-Q13 WeakPolarHBondContact O-CB 3.41Å; L9-Q13 VanDerWaalsContact O-CG 3.29Å; L9-Q13 WeakPolarHBondContact O-CG 3.4Å; L9-Q13 PolarHBondContact O-N 3.24Å; L11-Q13 VanDerWaalsContact C-N 3.31Å; L11-Q13 PolarHBondContact O-N 2.82Å; Q13-D17 WeakPolarHBondContact O-CB 3.36Å; Q13-D17 PolarHBondContact O-N 3.12Å; Q13-E80 HydrophobicContact CG-CG 3.63Å; Q13-E80 PolarHBondContact NE2-OE1 2.6Å
14R89.2Confident84.9Confident160 Ų16078.6 Ų78.660%0.60435%0.348SS*.Hα-helixtrans-70.4-36.6176.7-175-172.6176.2-166.3-2.7111.5L11 A12 E18L11-R14 WeakPolarHBondContact O-CA 3.48Å; L11-R14 WeakPolarHBondContact O-CB 3.39Å; L11-R14 PolarHBondContact O-N 3.32Å; A12-R14 VanDerWaalsContact C-N 3.27Å; A12-R14 PolarHBondContact O-N 3.29Å; R14-E18 VanDerWaalsContact O-CB 3.32Å; R14-E18 WeakPolarHBondContact O-CB 3.23Å; R14-E18 PolarHBondContact O-N 2.85Å
15E89.7Confident86.4Confident93 Ų9373.1 Ų73.144%0.43533%0.334SS..Hα-helixtrans-65.9-44.3175-67.8175.5-169.600111.1L11 A12 D17 E18 V19 T54L11-E15 PolarHBondContact O-N 2.97Å; A12-E15 WeakPolarHBondContact O-CB 3.48Å; A12-E15 PolarHBondContact O-N 3.44Å; A12-E15 VanDerWaalsContact O-N 3.1Å; E15-D17 PolarHBondContact O-N 3.12Å; E15-E18 PolarHBondContact O-N 3.4Å; E15-E18 VanDerWaalsContact O-N 3.16Å; E15-V19 WeakPolarHBondContact O-CB 3.33Å; E15-V19 WeakPolarHBondContact O-CG2 3.34Å; E15-V19 PolarHBondContact O-N 2.94Å; E15-T54 HydrophobicContact CB-CG2 3.79Å; E15-T54 PolarHBondContact OE2-OG1 2.96Å
16V91.9Very high87.8Confident0 Ų062.5 Ų62.50%030%0.295CS..Hα-helixtrans-60.3-43.8173.9176.90000111.7A12 E18 K20 T54 R83 L84 I87A12-V16 WeakPolarHBondContact O-CG2 3.31Å; A12-V16 PolarHBondContact O-N 2.93Å; V16-E18 VanDerWaalsContact C-N 3.31Å; V16-E18 PolarHBondContact O-N 3.44Å; V16-K20 VanDerWaalsContact O-CB 3.3Å; V16-K20 WeakPolarHBondContact O-CB 3.48Å; V16-K20 PolarHBondContact O-N 2.89Å; V16-T54 HydrophobicContact CG2-CG2 4Å; V16-R83 HydrophobicContact CG1-CB 4.26Å; V16-L84 HydrophobicContact CG2-CB 4.35Å; V16-L84 HydrophobicContact CG2-CD1 4.28Å; V16-L84 HydrophobicContact CG2-CD2 4.04Å; V16-L84 HydrophobicContact CG2-CG 4.48Å; V16-I87 HydrophobicContact CG1-CD1 4.18Å
17D91.4Very high88.8Confident66 Ų6657.8 Ų57.835%0.35328%0.278SS..Hα-helixtrans-62.6-36.1175-82.7-9.2000112.7Q13 E15 R21 R83Q13-D17 WeakPolarHBondContact O-CB 3.36Å; Q13-D17 PolarHBondContact O-N 3.12Å; E15-D17 PolarHBondContact O-N 3.12Å; D17-R21 WeakPolarHBondContact O-CG 3.38Å; D17-R21 PolarHBondContact O-N 3.41Å; D17-R21 VanDerWaalsContact O-N 3.14Å; D17-R83 IonicContact OD1-CZ 3.81Å; D17-R83 IonicContact OD1-NH1 3.56Å; D17-R83 IonicContact OD1-NH2 2.68Å; D17-R83 PolarHBondContact OD1-NH2 2.93Å
18E92.6Very high89.1Confident72 Ų7265 Ų6534%0.33631%0.307SS..Hα-helixtrans-78.7-45.8-177.4-170.655.5-146.100112.1R14 E15 V16 K20 R21 Q22R14-E18 VanDerWaalsContact O-CB 3.32Å; R14-E18 WeakPolarHBondContact O-CB 3.23Å; R14-E18 PolarHBondContact O-N 2.85Å; E15-E18 PolarHBondContact O-N 3.4Å; E15-E18 VanDerWaalsContact O-N 3.16Å; V16-E18 VanDerWaalsContact C-N 3.31Å; V16-E18 PolarHBondContact O-N 3.44Å; E18-K20 PolarHBondContact O-N 2.81Å; E18-R21 PolarHBondContact O-N 2.85Å; E18-R21 VanDerWaalsContact O-N 3.12Å; E18-R21 IonicContact OE2-CZ 3.06Å; E18-R21 IonicContact OE2-NH1 3.68Å; E18-R21 PolarHBondContact OE2-NH1 3.09Å; E18-Q22 WeakPolarHBondContact O-CG 3.47Å; E18-Q22 PolarHBondContact O-N 2.74Å; E18-Q22 PolarHBondContact OE1-NE2 2.86Å
19V91Very high89.1Confident5 Ų564.9 Ų64.93%0.0331%0.307CS..Hα-helixtrans-55.4-41.5170.1171.80000110.3E15 Q22 L23 A51 I87E15-V19 WeakPolarHBondContact O-CB 3.33Å; E15-V19 WeakPolarHBondContact O-CG2 3.34Å; E15-V19 PolarHBondContact O-N 2.94Å; V19-Q22 PolarHBondContact O-N 3.03Å; V19-L23 PolarHBondContact O-N 3.21Å; V19-A51 HydrophobicContact CG1-CB 4.01Å; V19-I87 HydrophobicContact CG1-CG2 3.87Å
20K92.8Very high89Confident92 Ų9266.4 Ų66.440%0.432%0.317SS..Hα-helixtrans-61.2-46.5175.8-168-172.7170.3-175.20112.4V16 E18 Q22 L23 D24 I87V16-K20 VanDerWaalsContact O-CB 3.3Å; V16-K20 WeakPolarHBondContact O-CB 3.48Å; V16-K20 PolarHBondContact O-N 2.89Å; E18-K20 PolarHBondContact O-N 2.81Å; K20-Q22 VanDerWaalsContact C-N 3.26Å; K20-Q22 PolarHBondContact O-N 2.89Å; K20-L23 WeakPolarHBondContact O-CB 3.46Å; K20-L23 PolarHBondContact O-N 3.48Å; K20-D24 PolarHBondContact O-N 2.96Å; K20-I87 HydrophobicContact CB-CD1 3.79Å; K20-I87 HydrophobicContact CG-CD1 4.09Å; K20-I87 HydrophobicContact CG-CG1 4.5Å
21R93.9Very high88.9Confident147 Ų14768.2 Ų68.256%0.55532%0.323SS*.Hα-helixtrans-60.6-37.9177.3-72.5165.6-175.4165.10.5112.4D17 E18 D24 S25D17-R21 WeakPolarHBondContact O-CG 3.38Å; D17-R21 PolarHBondContact O-N 3.41Å; D17-R21 VanDerWaalsContact O-N 3.14Å; E18-R21 PolarHBondContact O-N 2.85Å; E18-R21 VanDerWaalsContact O-N 3.12Å; E18-R21 IonicContact OE2-CZ 3.06Å; E18-R21 IonicContact OE2-NH1 3.68Å; E18-R21 PolarHBondContact OE2-NH1 3.09Å; R21-D24 PolarHBondContact O-N 3.32Å; R21-S25 VanDerWaalsContact O-CB 3.27Å; R21-S25 WeakPolarHBondContact O-CB 3.48Å; R21-S25 PolarHBondContact O-N 2.83Å
22Q91.4Very high88.4Confident88 Ų8867.3 Ų67.341%0.41132%0.323SS..Hα-helixtrans-71.3-36.4-179.7-65.51739.800110.9E18 V19 K20 S25 L26 L47E18-Q22 WeakPolarHBondContact O-CG 3.47Å; E18-Q22 PolarHBondContact O-N 2.74Å; E18-Q22 PolarHBondContact OE1-NE2 2.86Å; V19-Q22 PolarHBondContact O-N 3.03Å; K20-Q22 VanDerWaalsContact C-N 3.26Å; K20-Q22 PolarHBondContact O-N 2.89Å; Q22-S25 PolarHBondContact O-N 2.94Å; Q22-L26 VanDerWaalsContact O-CB 3.3Å; Q22-L26 WeakPolarHBondContact O-CB 3.48Å; Q22-L26 PolarHBondContact O-N 2.94Å; Q22-L47 HydrophobicContact CB-CD1 4.07Å; Q22-L47 HydrophobicContact CB-CD2 3.52Å; Q22-L47 HydrophobicContact CB-CG 4.44Å; Q22-L47 HydrophobicContact CG-CD2 4.48Å
23L92.1Very high87.6Confident7 Ų775.7 Ų75.74%0.03736%0.361CS..Hα-helixtrans-61.7-51166.3168.260.7000112.3V19 K20 S25 L26 E27 I87 R90 L91 L94V19-L23 PolarHBondContact O-N 3.21Å; K20-L23 WeakPolarHBondContact O-CB 3.46Å; K20-L23 PolarHBondContact O-N 3.48Å; L23-S25 PolarHBondContact O-N 2.89Å; L23-L26 PolarHBondContact O-N 3.29Å; L23-L26 VanDerWaalsContact O-N 3.11Å; L23-E27 HydrophobicContact CD1-CG 4.21Å; L23-E27 PolarHBondContact O-N 3.05Å; L23-I87 HydrophobicContact CD2-CB 4.38Å; L23-I87 HydrophobicContact CD2-CG1 4.32Å; L23-I87 HydrophobicContact CD2-CG2 3.98Å; L23-R90 HydrophobicContact CD2-CB 4.31Å; L23-R90 HydrophobicContact CD2-CG 4.42Å; L23-L91 HydrophobicContact CD1-CD2 3.87Å; L23-L91 HydrophobicContact CD1-CG 4.14Å; L23-L91 HydrophobicContact CD2-CG 4.47Å; L23-L94 HydrophobicContact CD1-CD1 3.34Å
24D91.7Very high86.2Confident85 Ų8579.6 Ų79.646%0.45538%0.384SS..Hα-helixtrans-58.9-34.8178.7-70.4-29.1000111.3K20 R21 K28K20-D24 PolarHBondContact O-N 2.96Å; R21-D24 PolarHBondContact O-N 3.32Å; D24-K28 WeakPolarHBondContact O-CB 3.5Å; D24-K28 PolarHBondContact O-N 2.87Å
25S90.4Very high84.8Confident79 Ų7974.7 Ų74.755%0.55238%0.383SS*.Hα-helixtrans-73-42.7174.4-168.70000112.6R21 Q22 L23 K28 S29R21-S25 VanDerWaalsContact O-CB 3.27Å; R21-S25 WeakPolarHBondContact O-CB 3.48Å; R21-S25 PolarHBondContact O-N 2.83Å; Q22-S25 PolarHBondContact O-N 2.94Å; L23-S25 PolarHBondContact O-N 2.89Å; S25-K28 WeakPolarHBondContact O-CB 3.25Å; S25-K28 PolarHBondContact O-N 3.42Å; S25-S29 PolarHBondContact O-N 2.83Å
26L87.6Confident84Confident8 Ų872.6 Ų72.64%0.04238%0.379CS..Hα-helixtrans-61.7-49.1176.5-177.861.9000110.5Q22 L23 K28 S29 V30 A40 R43 C44 L47Q22-L26 VanDerWaalsContact O-CB 3.3Å; Q22-L26 WeakPolarHBondContact O-CB 3.48Å; Q22-L26 PolarHBondContact O-N 2.94Å; L23-L26 PolarHBondContact O-N 3.29Å; L23-L26 VanDerWaalsContact O-N 3.11Å; L26-K28 PolarHBondContact O-N 3.26Å; L26-S29 PolarHBondContact O-N 3.43Å; L26-S29 VanDerWaalsContact O-N 3.08Å; L26-S29 PolarHBondContact O-OG 2.78Å; L26-V30 HydrophobicContact CD1-CG2 4.41Å; L26-V30 WeakPolarHBondContact O-CG2 3.46Å; L26-V30 PolarHBondContact O-N 2.95Å; L26-A40 HydrophobicContact CD1-CB 4.24Å; L26-R43 HydrophobicContact CD1-CB 4.13Å; L26-R43 HydrophobicContact CD2-CB 4.46Å; L26-C44 HydrophobicContact CD2-CB 3.91Å; L26-L47 HydrophobicContact CB-CD1 4.47Å; L26-L47 HydrophobicContact CD2-CD1 3.99Å
27E88Confident83.2Confident31 Ų3178.8 Ų78.815%0.14541%0.406CS..Hα-helixtrans-51.4-43.8172.7-79.7-146.716700112.2L23 V30 K31 R90 L94L23-E27 HydrophobicContact CD1-CG 4.21Å; L23-E27 PolarHBondContact O-N 3.05Å; E27-V30 PolarHBondContact O-N 3.49Å; E27-K31 VanDerWaalsContact O-CB 3.26Å; E27-K31 WeakPolarHBondContact O-CB 3.49Å; E27-K31 WeakPolarHBondContact O-CD 3.47Å; E27-K31 VanDerWaalsContact O-CG 3.22Å; E27-K31 WeakPolarHBondContact O-CG 3.38Å; E27-K31 PolarHBondContact O-N 2.87Å; E27-K31 IonicContact OE2-NZ 3.41Å; E27-K31 PolarHBondContact OE2-NZ 3.08Å; E27-R90 IonicContact OE1-CZ 3.69Å; E27-R90 IonicContact OE1-NE 3.19Å; E27-R90 PolarHBondContact OE1-NE 3Å; E27-R90 IonicContact OE1-NH2 3.96Å; E27-R90 PolarHBondContact OE1-NH2 2.91Å; E27-L94 HydrophobicContact CG-CD1 3.65Å; E27-L94 HydrophobicContact CG-CD2 4.11Å
28K87.3Confident82.4Confident159 Ų15983 Ų8369%0.69142%0.424SS*.Hα-helixtrans-67.9-37.7-179.6-168.4177.9-179.9-176.60112.3D24 S25 L26 S32D24-K28 WeakPolarHBondContact O-CB 3.5Å; D24-K28 PolarHBondContact O-N 2.87Å; S25-K28 WeakPolarHBondContact O-CB 3.25Å; S25-K28 PolarHBondContact O-N 3.42Å; L26-K28 PolarHBondContact O-N 3.26Å; K28-S32 WeakPolarHBondContact O-CB 3.37Å; K28-S32 PolarHBondContact O-N 2.71Å; K28-S32 VanDerWaalsContact O-N 3.14Å; K28-S32 PolarHBondContact O-OG 2.88Å
29S82.3Confident81.9Confident32 Ų3284.2 Ų84.222%0.22443%0.429CS..Hα-helixtrans-64.8-45.6173.965.30000111.8S25 L26 S32 Q33 N34S25-S29 PolarHBondContact O-N 2.83Å; L26-S29 PolarHBondContact O-N 3.43Å; L26-S29 VanDerWaalsContact O-N 3.08Å; L26-S29 PolarHBondContact O-OG 2.78Å; S29-S32 CarbonylContact O-C 3.56Å; S29-S32 PolarHBondContact O-N 2.88Å; S29-S32 PolarHBondContact O-OG 2.85Å; S29-S32 VanDerWaalsContact O-OG 3.11Å; S29-Q33 PolarHBondContact O-N 3.45Å; S29-Q33 VanDerWaalsContact O-N 3.15Å; S29-N34 PolarHBondContact O-N 2.86Å
30V82.9Confident81.5Confident36 Ų3684.5 Ų84.522%0.21843%0.432CS..Hα-helixtrans-61.9-49.4177.5175.20000111.4L26 E27 S32 Q33 A40 L98L26-V30 HydrophobicContact CD1-CG2 4.41Å; L26-V30 WeakPolarHBondContact O-CG2 3.46Å; L26-V30 PolarHBondContact O-N 2.95Å; E27-V30 PolarHBondContact O-N 3.49Å; V30-S32 PolarHBondContact O-N 2.79Å; V30-Q33 PolarHBondContact O-N 3.49Å; V30-Q33 VanDerWaalsContact O-N 3.09Å; V30-A40 HydrophobicContact CG2-CB 4.08Å; V30-L98 HydrophobicContact CG1-CD2 3.81Å; V30-L98 HydrophobicContact CG1-CG 4.46Å; V30-L98 HydrophobicContact CG2-CD1 4.08Å; V30-L98 HydrophobicContact CG2-CD2 3.86Å; V30-L98 HydrophobicContact CG2-CG 4.38Å
31K80.6Confident81Confident139 Ų13982.2 Ų82.260%0.60442%0.424SS*.Hα-helixtrans-66.1-16.7178.6-71.3168.2178.61740114.1E27E27-K31 VanDerWaalsContact O-CB 3.26Å; E27-K31 WeakPolarHBondContact O-CB 3.49Å; E27-K31 WeakPolarHBondContact O-CD 3.47Å; E27-K31 VanDerWaalsContact O-CG 3.22Å; E27-K31 WeakPolarHBondContact O-CG 3.38Å; E27-K31 PolarHBondContact O-N 2.87Å; E27-K31 IonicContact OE2-NZ 3.41Å; E27-K31 PolarHBondContact OE2-NZ 3.08Å
32S76.8Confident80.5Confident61 Ų6180.6 Ų80.643%0.42742%0.422SS..THydrogen-bonded Turntrans-102.63174.758.90000114.2K28 S29 V30 N34K28-S32 WeakPolarHBondContact O-CB 3.37Å; K28-S32 PolarHBondContact O-N 2.71Å; K28-S32 VanDerWaalsContact O-N 3.14Å; K28-S32 PolarHBondContact O-OG 2.88Å; S29-S32 CarbonylContact O-C 3.56Å; S29-S32 PolarHBondContact O-N 2.88Å; S29-S32 PolarHBondContact O-OG 2.85Å; S29-S32 VanDerWaalsContact O-OG 3.11Å; V30-S32 PolarHBondContact O-N 2.79Å; S32-N34 PolarHBondContact O-N 3.36Å
33Q67.2Low80.2Confident182 Ų18282.1 Ų82.185%0.8542%0.424SS*.THydrogen-bonded Turntrans55.317.4-177.3-59.7-174.4-12.900114.9S29 V30 G35S29-Q33 PolarHBondContact O-N 3.45Å; S29-Q33 VanDerWaalsContact O-N 3.15Å; V30-Q33 PolarHBondContact O-N 3.49Å; V30-Q33 VanDerWaalsContact O-N 3.09Å; Q33-G35 PolarHBondContact O-N 3.14Å
34N58.6Low80Confident129 Ų12981.8 Ų81.869%0.6942%0.423SS*.  trans-92.286.8179.7-86.3-31.3000111S29 S32S29-N34 PolarHBondContact O-N 2.86Å; S32-N34 PolarHBondContact O-N 3.36Å
35G60.6Low79.8Confident57 Ų5784.9 Ų84.959%0.58843%0.429SS*.SBendtrans152.2163.6171.900000112.7Q33Q33-G35 PolarHBondContact O-N 3.14Å
36S73Confident79.7Confident50 Ų5085.9 Ų85.935%0.3543%0.425SS..  trans-67.3138.5168177.10000110.1E38 E39 A40S36-E38 PolarHBondContact O-N 3.36Å; S36-E38 PolarHBondContact OG-N 3.45Å; S36-E39 PolarHBondContact O-N 2.97Å; S36-A40 PolarHBondContact O-N 3.09Å
37K74.7Confident79.8Confident130 Ų13086 Ų8657%0.56543%0.426SS*.Hα-helixtrans-58.4-34.1172.4-74.3-168172.9-165.50111.9A40 L41K37-A40 PolarHBondContact O-N 2.81Å; K37-L41 WeakPolarHBondContact O-CG 3.36Å; K37-L41 PolarHBondContact O-N 3.46Å
38E75.4Confident79.9Confident155 Ų15586.7 Ų86.772%0.72443%0.429SS*.Hα-helixtrans-69-39.4179.5-59.3176.2156.400111.5S36 L41 H42S36-E38 PolarHBondContact O-N 3.36Å; S36-E38 PolarHBondContact OG-N 3.45Å; E38-L41 PolarHBondContact O-N 2.93Å; E38-H42 WeakPolarHBondContact O-CB 3.38Å; E38-H42 PolarHBondContact O-N 2.82Å
39E80.8Confident79.9Confident97 Ų9782.4 Ų82.445%0.45342%0.416SS..Hα-helixtrans-65.7-38.7171.5-73-178.8-15100112S36 H42 R43S36-E39 PolarHBondContact O-N 2.97Å; E39-H42 PolarHBondContact O-N 2.95Å; E39-R43 WeakPolarHBondContact O-CB 3.33Å; E39-R43 WeakPolarHBondContact O-CG 3.17Å; E39-R43 PolarHBondContact O-N 3.23Å; E39-R43 IonicContact OE2-CZ 3.65Å; E39-R43 IonicContact OE2-NH1 3.14Å; E39-R43 IonicContact OE2-NH2 2.87Å; E39-R43 PolarHBondContact OE2-NH2 3.29Å
40A82.4Confident80.2Confident11 Ų1183.2 Ų83.29%0.09142%0.421CS..Hα-helixtrans-66.1-41.3177.200000111.6L26 V30 S36 K37 C44 L98L26-A40 HydrophobicContact CD1-CB 4.24Å; V30-A40 HydrophobicContact CG2-CB 4.08Å; S36-A40 PolarHBondContact O-N 3.09Å; K37-A40 PolarHBondContact O-N 2.81Å; A40-C44 VanDerWaalsContact O-CB 3.3Å; A40-C44 WeakPolarHBondContact O-CB 3.45Å; A40-C44 PolarHBondContact O-N 3.32Å; A40-L98 HydrophobicContact CB-CD1 3.8Å; A40-L98 HydrophobicContact CB-CD2 3.99Å
41L82.6Confident80.5Confident43 Ų4381.5 Ų81.523%0.22541%0.411CS..Hα-helixtrans-62.1-46.1172.1-77.3168000111.8K37 E38 R43 C44 Y45 L98K37-L41 WeakPolarHBondContact O-CG 3.36Å; K37-L41 PolarHBondContact O-N 3.46Å; E38-L41 PolarHBondContact O-N 2.93Å; L41-R43 PolarHBondContact O-N 2.95Å; L41-C44 WeakPolarHBondContact O-CB 3.39Å; L41-C44 PolarHBondContact O-N 2.81Å; L41-Y45 PolarHBondContact O-N 3.06Å; L41-L98 HydrophobicContact CD2-CB 3.49Å; L41-L98 VanDerWaalsContact CD2-CB 3.49Å; L41-L98 HydrophobicContact CD2-CD1 4.46Å; L41-L98 HydrophobicContact CG-CB 3.82Å
42H83.2Confident80.9Confident114 Ų11478 Ų7853%0.52840%0.396SS..Hα-helixtrans-59.1-49.1178.4-165.7-78.5000111.4E38 E39 C44 Y45 E46E38-H42 WeakPolarHBondContact O-CB 3.38Å; E38-H42 PolarHBondContact O-N 2.82Å; E39-H42 PolarHBondContact O-N 2.95Å; H42-C44 VanDerWaalsContact C-N 3.31Å; H42-C44 PolarHBondContact O-N 3.13Å; H42-Y45 PolarHBondContact O-N 3.21Å; H42-E46 IonicContact CE1-OE1 3.18Å; H42-E46 PolarHBondContact CE1-OE1 2.77Å; H42-E46 VanDerWaalsContact CE1-OE1 3.3Å; H42-E46 IonicContact CE1-OE2 3.67Å; H42-E46 IonicContact CG-OE2 2.75Å; H42-E46 IonicContact ND1-OE1 3.74Å; H42-E46 PolarHBondContact ND1-OE1 2.77Å; H42-E46 IonicContact ND1-OE2 3.4Å; H42-E46 PolarHBondContact ND1-OE2 3.15Å; H42-E46 WeakPolarHBondContact O-CG 3.2Å; H42-E46 PolarHBondContact O-N 3.25Å
43R86.7Confident81.6Confident120 Ų12082.6 Ų82.645%0.45341%0.409SS..Hα-helixtrans-63.8-34.5176.2-69.6177.7-169.2138.717.2112.5L26 E39 L41 E46 L47L26-R43 HydrophobicContact CD1-CB 4.13Å; L26-R43 HydrophobicContact CD2-CB 4.46Å; E39-R43 WeakPolarHBondContact O-CB 3.33Å; E39-R43 WeakPolarHBondContact O-CG 3.17Å; E39-R43 PolarHBondContact O-N 3.23Å; E39-R43 IonicContact OE2-CZ 3.65Å; E39-R43 IonicContact OE2-NH1 3.14Å; E39-R43 IonicContact OE2-NH2 2.87Å; E39-R43 PolarHBondContact OE2-NH2 3.29Å; L41-R43 PolarHBondContact O-N 2.95Å; R43-E46 WeakPolarHBondContact CA-OE2 3.19Å; R43-L47 WeakPolarHBondContact O-CB 3.26Å; R43-L47 VanDerWaalsContact O-CG 3.24Å; R43-L47 WeakPolarHBondContact O-CG 3.36Å; R43-L47 PolarHBondContact O-N 3.17Å
44C87.4Confident82.6Confident0 Ų074.2 Ų74.20%037%0.37CS..Hα-helixtrans-62.6-45.4174.5-1640000111.4L26 A40 L41 H42 L47 Q48 L91L26-C44 HydrophobicContact CD2-CB 3.91Å; A40-C44 VanDerWaalsContact O-CB 3.3Å; A40-C44 WeakPolarHBondContact O-CB 3.45Å; A40-C44 PolarHBondContact O-N 3.32Å; L41-C44 WeakPolarHBondContact O-CB 3.39Å; L41-C44 PolarHBondContact O-N 2.81Å; H42-C44 VanDerWaalsContact C-N 3.31Å; H42-C44 PolarHBondContact O-N 3.13Å; C44-L47 PolarHBondContact O-N 2.97Å; C44-Q48 PolarHBondContact O-N 3.44Å; C44-L91 PolarHBondContact SG-O 3.31Å
45Y86.3Confident84.1Confident149 Ų14969.5 Ų69.558%0.58435%0.345SS*.Hα-helixtrans-65.1-44.3176.3-177.4-102.4000112.7L41 H42 L47 Q48 V49L41-Y45 PolarHBondContact O-N 3.06Å; H42-Y45 PolarHBondContact O-N 3.21Å; Y45-L47 VanDerWaalsContact C-N 3.31Å; Y45-L47 PolarHBondContact O-N 3.09Å; Y45-Q48 PolarHBondContact O-N 2.8Å; Y45-V49 HydrophobicContact CD1-CG2 4.34Å; Y45-V49 HydrophobicContact CE1-CG2 3.93Å; Y45-V49 HydrophobicContact CE2-CG2 4.28Å; Y45-V49 WeakPolarHBondContact O-CG2 3.15Å; Y45-V49 PolarHBondContact O-N 2.75Å
46E89.4Confident85.4Confident100 Ų10072.2 Ų72.247%0.46734%0.34SS..Hα-helixtrans-58.8-42.3175.1-72.3172123.800111.9H42 R43 V49 S50H42-E46 IonicContact CE1-OE1 3.18Å; H42-E46 PolarHBondContact CE1-OE1 2.77Å; H42-E46 VanDerWaalsContact CE1-OE1 3.3Å; H42-E46 IonicContact CE1-OE2 3.67Å; H42-E46 IonicContact CG-OE2 2.75Å; H42-E46 IonicContact ND1-OE1 3.74Å; H42-E46 PolarHBondContact ND1-OE1 2.77Å; H42-E46 IonicContact ND1-OE2 3.4Å; H42-E46 PolarHBondContact ND1-OE2 3.15Å; H42-E46 WeakPolarHBondContact O-CG 3.2Å; H42-E46 PolarHBondContact O-N 3.25Å; R43-E46 WeakPolarHBondContact CA-OE2 3.19Å; E46-V49 PolarHBondContact O-N 3.25Å; E46-S50 WeakPolarHBondContact O-CB 3.28Å; E46-S50 PolarHBondContact O-N 2.75Å
47L90.4Very high86.1Confident12 Ų1272.1 Ų72.16%0.06334%0.343CS..Hα-helixtrans-67.7-37.2175.5-71.5175.1000112.7Q22 L26 R43 C44 Y45 S50 A51 L91Q22-L47 HydrophobicContact CB-CD1 4.07Å; Q22-L47 HydrophobicContact CB-CD2 3.52Å; Q22-L47 HydrophobicContact CB-CG 4.44Å; Q22-L47 HydrophobicContact CG-CD2 4.48Å; L26-L47 HydrophobicContact CB-CD1 4.47Å; L26-L47 HydrophobicContact CD2-CD1 3.99Å; R43-L47 WeakPolarHBondContact O-CB 3.26Å; R43-L47 VanDerWaalsContact O-CG 3.24Å; R43-L47 WeakPolarHBondContact O-CG 3.36Å; R43-L47 PolarHBondContact O-N 3.17Å; C44-L47 PolarHBondContact O-N 2.97Å; Y45-L47 VanDerWaalsContact C-N 3.31Å; Y45-L47 PolarHBondContact O-N 3.09Å; L47-S50 PolarHBondContact O-N 3.5Å; L47-A51 VanDerWaalsContact O-CB 3.24Å; L47-A51 WeakPolarHBondContact O-CB 3.23Å; L47-A51 PolarHBondContact O-N 3.47Å; L47-L91 HydrophobicContact CB-CD1 4.01Å; L47-L91 HydrophobicContact CB-CD2 3.75Å; L47-L91 HydrophobicContact CD1-CD2 4.2Å
48Q88.4Confident86.7Confident45 Ų4565.9 Ų65.921%0.2132%0.316CS..Hα-helixtrans-62.6-48.6174.2-173.1-172.7-31.300110.9C44 Y45 S50 A51 E52 L88C44-Q48 PolarHBondContact O-N 3.44Å; Y45-Q48 PolarHBondContact O-N 2.8Å; Q48-S50 VanDerWaalsContact C-N 3.31Å; Q48-S50 PolarHBondContact O-N 3.32Å; Q48-A51 PolarHBondContact O-N 3.05Å; Q48-E52 PolarHBondContact NE2-OE1 2.97Å; Q48-E52 WeakPolarHBondContact O-CG 3.29Å; Q48-E52 PolarHBondContact O-N 2.73Å; Q48-L88 HydrophobicContact CG-CD2 3.84Å
49V87.8Confident87.2Confident69 Ų6963.3 Ų63.342%0.41830%0.304SS..Hα-helixtrans-61.6-39.8178.1173.30000111.3Y45 E46 K53Y45-V49 HydrophobicContact CD1-CG2 4.34Å; Y45-V49 HydrophobicContact CE1-CG2 3.93Å; Y45-V49 HydrophobicContact CE2-CG2 4.28Å; Y45-V49 WeakPolarHBondContact O-CG2 3.15Å; Y45-V49 PolarHBondContact O-N 2.75Å; E46-V49 PolarHBondContact O-N 3.25Å; V49-K53 WeakPolarHBondContact O-CB 3.48Å; V49-K53 PolarHBondContact O-N 2.99Å
50S88.9Confident87.5Confident48 Ų4864.9 Ų64.934%0.33632%0.315SS..Hα-helixtrans-63.8-47.2174.8-167.40000112E46 L47 Q48 K53 T54E46-S50 WeakPolarHBondContact O-CB 3.28Å; E46-S50 PolarHBondContact O-N 2.75Å; L47-S50 PolarHBondContact O-N 3.5Å; Q48-S50 VanDerWaalsContact C-N 3.31Å; Q48-S50 PolarHBondContact O-N 3.32Å; S50-K53 WeakPolarHBondContact O-CB 3.09Å; S50-K53 PolarHBondContact O-N 2.84Å; S50-T54 PolarHBondContact O-N 3.4Å; S50-T54 PolarHBondContact O-OG1 2.93Å
51A89.3Confident87.6Confident0 Ų065.9 Ų65.90%032%0.319CS..Hα-helixtrans-62.4-44.1177.500000112.5V19 L47 Q48 K53 T54 L55 L84 L88 L91V19-A51 HydrophobicContact CG1-CB 4.01Å; L47-A51 VanDerWaalsContact O-CB 3.24Å; L47-A51 WeakPolarHBondContact O-CB 3.23Å; L47-A51 PolarHBondContact O-N 3.47Å; Q48-A51 PolarHBondContact O-N 3.05Å; A51-K53 VanDerWaalsContact C-N 3.31Å; A51-K53 PolarHBondContact O-N 2.86Å; A51-T54 PolarHBondContact O-N 3.35Å; A51-L55 WeakPolarHBondContact O-CB 3.41Å; A51-L55 PolarHBondContact O-N 2.82Å; A51-L84 HydrophobicContact CB-CD1 3.84Å; A51-L84 WeakPolarHBondContact O-CD2 3.25Å; A51-L88 HydrophobicContact CB-CD2 3.56Å; A51-L88 HydrophobicContact CB-CG 3.92Å; A51-L91 HydrophobicContact CB-CD1 4.45Å
52E89.6Confident87.7Confident65 Ų6567.1 Ų67.130%0.30433%0.328SS..Hα-helixtrans-62.8-36.8174.9-75.9-173.2-144.600112.6Q48 L55 K56 L88Q48-E52 PolarHBondContact NE2-OE1 2.97Å; Q48-E52 WeakPolarHBondContact O-CG 3.29Å; Q48-E52 PolarHBondContact O-N 2.73Å; E52-L55 PolarHBondContact O-N 3.01Å; E52-K56 WeakPolarHBondContact O-CD 3.06Å; E52-K56 VanDerWaalsContact O-CG 3.31Å; E52-K56 WeakPolarHBondContact O-CG 3.33Å; E52-K56 PolarHBondContact O-N 3.23Å; E52-K56 IonicContact OE2-NZ 2.77Å; E52-K56 PolarHBondContact OE2-NZ 3.26Å; E52-K56 VanDerWaalsContact OE2-NZ 3.14Å; E52-L88 HydrophobicContact CG-CD1 4.42Å; E52-L88 HydrophobicContact CG-CD2 3.88Å
53K90.6Very high87.6Confident158 Ų15867.8 Ų67.869%0.68733%0.33SS*.Hα-helixtrans-66.1-47.9176.1-175.5-175.8178.1-174.10111.1V49 S50 A51 L55 K56 A57V49-K53 WeakPolarHBondContact O-CB 3.48Å; V49-K53 PolarHBondContact O-N 2.99Å; S50-K53 WeakPolarHBondContact O-CB 3.09Å; S50-K53 PolarHBondContact O-N 2.84Å; A51-K53 VanDerWaalsContact C-N 3.31Å; A51-K53 PolarHBondContact O-N 2.86Å; K53-L55 VanDerWaalsContact C-N 3.29Å; K53-L55 PolarHBondContact O-N 2.9Å; K53-K56 PolarHBondContact O-N 2.81Å; K53-A57 PolarHBondContact O-N 2.59Å
54T88.9Confident87.1Confident6 Ų666.3 Ų66.34%0.03734%0.343CS..Hα-helixtrans-63.5-34.7175.9-61.70000111.4E15 V16 S50 A51 A57 L58 L84E15-T54 HydrophobicContact CB-CG2 3.79Å; E15-T54 PolarHBondContact OE2-OG1 2.96Å; V16-T54 HydrophobicContact CG2-CG2 4Å; S50-T54 PolarHBondContact O-N 3.4Å; S50-T54 PolarHBondContact O-OG1 2.93Å; A51-T54 PolarHBondContact O-N 3.35Å; T54-A57 PolarHBondContact O-N 3.11Å; T54-L58 VanDerWaalsContact O-CB 3.27Å; T54-L58 WeakPolarHBondContact O-CB 3.44Å; T54-L58 PolarHBondContact O-N 2.78Å; T54-L84 HydrophobicContact CG2-CD2 3.88Å
55L89.8Confident86.6Confident31 Ų3170 Ų7016%0.16236%0.363CS..Hα-helixtrans-65.8-46.5175.8-175.161.8000111.8A51 E52 K53 A57 L58 Q59 E81 L84 L88A51-L55 WeakPolarHBondContact O-CB 3.41Å; A51-L55 PolarHBondContact O-N 2.82Å; E52-L55 PolarHBondContact O-N 3.01Å; K53-L55 VanDerWaalsContact C-N 3.29Å; K53-L55 PolarHBondContact O-N 2.9Å; L55-A57 VanDerWaalsContact C-N 3.32Å; L55-A57 PolarHBondContact O-N 3.11Å; L55-L58 PolarHBondContact O-N 2.86Å; L55-Q59 HydrophobicContact CD1-CG 4.5Å; L55-Q59 WeakPolarHBondContact O-CB 3.4Å; L55-Q59 VanDerWaalsContact O-CG 3.28Å; L55-Q59 WeakPolarHBondContact O-CG 3.35Å; L55-Q59 PolarHBondContact O-N 2.97Å; L55-E81 HydrophobicContact CD1-CB 4.38Å; L55-E81 HydrophobicContact CD1-CG 4.31Å; L55-L84 HydrophobicContact CB-CD2 3.66Å; L55-L84 HydrophobicContact CB-CG 4.32Å; L55-L84 HydrophobicContact CD1-CD2 4.21Å; L55-L88 HydrophobicContact CD2-CD1 3.92Å
56K88.4Confident86.4Confident113 Ų11364.3 Ų64.349%0.49134%0.342SS..Hα-helixtrans-63.3-38.3176.3-70.9160.3-172.9154.70111.5E52 K53 N60E52-K56 WeakPolarHBondContact O-CD 3.06Å; E52-K56 VanDerWaalsContact O-CG 3.31Å; E52-K56 WeakPolarHBondContact O-CG 3.33Å; E52-K56 PolarHBondContact O-N 3.23Å; E52-K56 IonicContact OE2-NZ 2.77Å; E52-K56 PolarHBondContact OE2-NZ 3.26Å; E52-K56 VanDerWaalsContact OE2-NZ 3.14Å; K53-K56 PolarHBondContact O-N 2.81Å; K56-N60 VanDerWaalsContact O-CG 3.29Å; K56-N60 PolarHBondContact O-N 2.8Å; K56-N60 PolarHBondContact O-ND2 2.93Å
57A86.4Confident85.6Confident48 Ų4865.5 Ų65.540%0.39735%0.351SS..Hα-helixtrans-63-50.3173.100000111.6K53 T54 L55 Q59 N60 L61K53-A57 PolarHBondContact O-N 2.59Å; T54-A57 PolarHBondContact O-N 3.11Å; L55-A57 VanDerWaalsContact C-N 3.32Å; L55-A57 PolarHBondContact O-N 3.11Å; A57-Q59 PolarHBondContact O-N 2.97Å; A57-N60 PolarHBondContact O-N 3.23Å; A57-N60 VanDerWaalsContact O-N 3.14Å; A57-L61 WeakPolarHBondContact O-CG 3.43Å; A57-L61 PolarHBondContact O-N 3.47Å; A57-L61 VanDerWaalsContact O-N 3.08Å
58L87.8Confident84.8Confident0 Ų067.8 Ų67.80%037%0.371CS..Hα-helixtrans-60.4-43.4179.6-176.860.2000112.1L9 A12 T54 L55 N60 L61 K77 E80 E81L9-L58 HydrophobicContact CD1-CD1 3.63Å; A12-L58 HydrophobicContact CB-CD1 4.09Å; T54-L58 VanDerWaalsContact O-CB 3.27Å; T54-L58 WeakPolarHBondContact O-CB 3.44Å; T54-L58 PolarHBondContact O-N 2.78Å; L55-L58 PolarHBondContact O-N 2.86Å; L58-N60 VanDerWaalsContact C-N 3.3Å; L58-N60 PolarHBondContact O-N 3.02Å; L58-L61 HydrophobicContact CD1-CD1 4.48Å; L58-L61 PolarHBondContact O-N 2.76Å; L58-K77 HydrophobicContact CD1-CG 4.09Å; L58-K77 HydrophobicContact CG-CG 4.3Å; L58-K77 WeakPolarHBondContact O-CE 3.26Å; L58-K77 PolarHBondContact O-NZ 3.43Å; L58-E80 HydrophobicContact CD2-CB 3.75Å; L58-E81 HydrophobicContact CD2-CB 4.34Å; L58-E81 HydrophobicContact CD2-CG 3.57Å; L58-E81 HydrophobicContact CG-CG 3.83Å
59Q86.7Confident83.9Confident101 Ų10172.3 Ų72.347%0.47241%0.405SS..Hα-helixtrans-58.9-38.9174.8-77.1173.8-13.200112.4L55 A57 K77L55-Q59 HydrophobicContact CD1-CG 4.5Å; L55-Q59 WeakPolarHBondContact O-CB 3.4Å; L55-Q59 VanDerWaalsContact O-CG 3.28Å; L55-Q59 WeakPolarHBondContact O-CG 3.35Å; L55-Q59 PolarHBondContact O-N 2.97Å; A57-Q59 PolarHBondContact O-N 2.97Å; Q59-K77 PolarHBondContact O-NZ 3.37Å
60N86.4Confident83.4Confident130 Ų13070.9 Ų70.970%0.69540%0.396SS*.Hα-helixtrans-77.2-22.1178.5-71.2-19.3000114.1K56 A57 L58 T62K56-N60 VanDerWaalsContact O-CG 3.29Å; K56-N60 PolarHBondContact O-N 2.8Å; K56-N60 PolarHBondContact O-ND2 2.93Å; A57-N60 PolarHBondContact O-N 3.23Å; A57-N60 VanDerWaalsContact O-N 3.14Å; L58-N60 VanDerWaalsContact C-N 3.3Å; L58-N60 PolarHBondContact O-N 3.02Å; N60-T62 PolarHBondContact O-N 3.41Å
61L85.8Confident82.8Confident31 Ų3171 Ų7116%0.16241%0.405CS..  trans-65.2129.4179.5-74179.6000112.6P8 A12 A57 L58 Y73 K77P8-L61 HydrophobicContact CB-CD1 3.87Å; P8-L61 HydrophobicContact CB-CD2 3.53Å; P8-L61 HydrophobicContact CB-CG 4.36Å; P8-L61 HydrophobicContact CG-CD2 4.43Å; A12-L61 HydrophobicContact CB-CD1 4.29Å; A57-L61 WeakPolarHBondContact O-CG 3.43Å; A57-L61 PolarHBondContact O-N 3.47Å; A57-L61 VanDerWaalsContact O-N 3.08Å; L58-L61 HydrophobicContact CD1-CD1 4.48Å; L58-L61 PolarHBondContact O-N 2.76Å; L61-Y73 WeakPolarHBondContact CB-OH 3.46Å; L61-Y73 PolarHBondContact O-OH 3.15Å; L61-K77 PolarHBondContact O-NZ 2.79Å
62T84.2Confident82.4Confident70 Ų7076.2 Ų76.243%0.42943%0.433SS..  trans-110.2162.6176.183.20000111.7N60 A64 D65 Y73N60-T62 PolarHBondContact O-N 3.41Å; T62-A64 PolarHBondContact O-N 2.87Å; T62-A64 VanDerWaalsContact O-N 3.13Å; T62-A64 PolarHBondContact OG1-N 3.04Å; T62-D65 VanDerWaalsContact CA-OD2 3.29Å; T62-D65 WeakPolarHBondContact CA-OD2 3.43Å; T62-D65 VanDerWaalsContact CB-OD2 3.29Å; T62-D65 WeakPolarHBondContact CB-OD2 3.4Å; T62-D65 PolarHBondContact N-OD2 3.23Å; T62-D65 PolarHBondContact O-N 2.97Å; T62-D65 VanDerWaalsContact O-N 3.14Å; T62-D65 VanDerWaalsContact O-OD2 3.14Å; T62-D65 PolarHBondContact OG1-OD2 3.3Å; T62-Y73 PolarHBondContact O-OH 3.2Å
63K80.2Confident82.2Confident127 Ų12773.3 Ų73.355%0.55242%0.419SS*.THydrogen-bonded Turntrans-65.1-13176.6-166.9171.1-173.2163.40113.9Y73 D74K63-Y73 HydrophobicContact CB-CD1 3.87Å; K63-Y73 HydrophobicContact CB-CE1 4.01Å; K63-Y73 HydrophobicContact CB-CG 4.38Å; K63-Y73 HydrophobicContact CD-CD1 4.41Å; K63-Y73 HydrophobicContact CG-CD1 4.09Å; K63-Y73 HydrophobicContact CG-CG 4.16Å; K63-D74 IonicContact NZ-OD2 3.09Å; K63-D74 PolarHBondContact NZ-OD2 3.14Å; K63-D74 VanDerWaalsContact NZ-OD2 3.09Å
64A77.2Confident81.9Confident90 Ų9070.2 Ų70.274%0.74441%0.41SS*.THydrogen-bonded Turntrans-82.6-19176.400000112.9T62 E66T62-A64 PolarHBondContact O-N 2.87Å; T62-A64 VanDerWaalsContact O-N 3.13Å; T62-A64 PolarHBondContact OG1-N 3.04Å; A64-E66 VanDerWaalsContact C-N 3.27Å; A64-E66 PolarHBondContact O-N 2.89Å
65D77.4Confident81.8Confident78 Ų7875.5 Ų75.542%0.41743%0.434SS..SBendtrans-82.5-5.6-177.2-51.9-61.3000112.7P8 T62P8-D65 WeakPolarHBondContact CD-O 3.25Å; P8-D65 HydrophobicContact CG-CB 4.4Å; P8-D65 WeakPolarHBondContact CG-O 3.35Å; T62-D65 VanDerWaalsContact CA-OD2 3.29Å; T62-D65 WeakPolarHBondContact CA-OD2 3.43Å; T62-D65 VanDerWaalsContact CB-OD2 3.29Å; T62-D65 WeakPolarHBondContact CB-OD2 3.4Å; T62-D65 PolarHBondContact N-OD2 3.23Å; T62-D65 PolarHBondContact O-N 2.97Å; T62-D65 VanDerWaalsContact O-N 3.14Å; T62-D65 VanDerWaalsContact O-OD2 3.14Å; T62-D65 PolarHBondContact OG1-OD2 3.3Å
66E80.7Confident81.6Confident29 Ų2979.8 Ų79.814%0.13645%0.448CS..  trans-82.7122-177.9-78.7-63.3152.700113.2G7 P8 L9 A64 A68 V70 Y73G7-E66 WeakPolarHBondContact CA-OE2 3.22Å; P8-E66 WeakPolarHBondContact CD-OE1 3.38Å; L9-E66 WeakPolarHBondContact CB-OE1 3.18Å; L9-E66 PolarHBondContact N-OE1 2.87Å; A64-E66 VanDerWaalsContact C-N 3.27Å; A64-E66 PolarHBondContact O-N 2.89Å; E66-A68 PolarHBondContact O-N 3.14Å; E66-V70 HydrophobicContact CB-CG2 4.35Å; E66-V70 HydrophobicContact CG-CG2 3.9Å; E66-V70 WeakPolarHBondContact OE2-CG2 3.36Å; E66-Y73 HydrophobicContact CG-CD2 3.83Å; E66-Y73 HydrophobicContact CG-CE2 3.5Å; E66-Y73 VanDerWaalsContact CG-CE2 3.5Å
67L73.2Confident81.6Confident125 Ų12576 Ų7665%0.65443%0.432SS*.SBendtrans-64.1-11.2178.9-62.9175.9000114.4R5R5-L67 HydrophobicContact CB-CD1 4.04Å
68A72.7Confident81.7Confident60 Ų6078.1 Ų78.150%0.49644%0.436SS..SBendtrans-153.1150.7174.600000110.7E66 V70E66-A68 PolarHBondContact O-N 3.14Å; A68-V70 PolarHBondContact O-N 3.49Å
69P70.6Confident81.8Confident140 Ų14082.9 Ų82.991%0.90946%0.458SS*.  trans-61106.8-178.3-25.435.5000113.8
70V76.8Confident82Confident38 Ų3878.5 Ų78.523%0.2344%0.438CS..  trans-83.5117.6176.9-179.10000110.8E66 A68 Y73E66-V70 HydrophobicContact CB-CG2 4.35Å; E66-V70 HydrophobicContact CG-CG2 3.9Å; E66-V70 WeakPolarHBondContact OE2-CG2 3.36Å; A68-V70 PolarHBondContact O-N 3.49Å; V70-Y73 HydrophobicContact CB-CD2 4.08Å; V70-Y73 HydrophobicContact CG1-CD2 4.33Å; V70-Y73 HydrophobicContact CG2-CD2 4.5Å; V70-Y73 PolarHBondContact O-N 2.97Å
71G75.4Confident82.1Confident51 Ų5174.3 Ų74.353%0.52641%0.414SS..THydrogen-bonded Turntrans-63.5133.3171.400000111.9Y73G71-Y73 PolarHBondContact O-N 2.73Å
72N81.3Confident82.4Confident110 Ų11079.5 Ų79.559%0.58843%0.432SS*.THydrogen-bonded Turntrans52.735.4-176.9-61.221.9000114.1D74 Q75 R76N72-D74 VanDerWaalsContact C-N 3.31Å; N72-D74 PolarHBondContact O-N 3.22Å; N72-Q75 HydrophobicContact CB-CB 4.25Å; N72-Q75 PolarHBondContact ND2-OE1 2.88Å; N72-Q75 PolarHBondContact O-N 3.29Å; N72-R76 WeakPolarHBondContact O-CG 3.49Å; N72-R76 PolarHBondContact O-N 3.44Å
73Y86.2Confident82.7Confident3 Ų379.9 Ų79.91%0.01243%0.425CS..Hα-helixtrans-43.3-54178.1179.3-91.7000113.1L9 L61 T62 K63 E66 V70 G71 Q75 R76 K77L9-Y73 HydrophobicContact CB-CE2 3.93Å; L9-Y73 HydrophobicContact CD2-CD2 3.63Å; L9-Y73 HydrophobicContact CD2-CE2 3.72Å; L9-Y73 HydrophobicContact CD2-CG 4.38Å; L9-Y73 HydrophobicContact CG-CE2 4.38Å; L61-Y73 WeakPolarHBondContact CB-OH 3.46Å; L61-Y73 PolarHBondContact O-OH 3.15Å; T62-Y73 PolarHBondContact O-OH 3.2Å; K63-Y73 HydrophobicContact CB-CD1 3.87Å; K63-Y73 HydrophobicContact CB-CE1 4.01Å; K63-Y73 HydrophobicContact CB-CG 4.38Å; K63-Y73 HydrophobicContact CD-CD1 4.41Å; K63-Y73 HydrophobicContact CG-CD1 4.09Å; K63-Y73 HydrophobicContact CG-CG 4.16Å; E66-Y73 HydrophobicContact CG-CD2 3.83Å; E66-Y73 HydrophobicContact CG-CE2 3.5Å; E66-Y73 VanDerWaalsContact CG-CE2 3.5Å; V70-Y73 HydrophobicContact CB-CD2 4.08Å; V70-Y73 HydrophobicContact CG1-CD2 4.33Å; V70-Y73 HydrophobicContact CG2-CD2 4.5Å; V70-Y73 PolarHBondContact O-N 2.97Å; G71-Y73 PolarHBondContact O-N 2.73Å; Y73-Q75 VanDerWaalsContact C-N 3.34Å; Y73-Q75 PolarHBondContact O-N 3.11Å; Y73-R76 PolarHBondContact O-N 3.09Å; Y73-R76 VanDerWaalsContact O-N 3.13Å; Y73-K77 HydrophobicContact CE1-CD 4.4Å; Y73-K77 PolarHBondContact O-N 2.58Å
74D83Confident83.2Confident94 Ų9473.8 Ų73.850%0.50340%0.399SS..Hα-helixtrans-66.2-35.9-172.1-45.6-79.9000111.9K63 N72 L78K63-D74 IonicContact NZ-OD2 3.09Å; K63-D74 PolarHBondContact NZ-OD2 3.14Å; K63-D74 VanDerWaalsContact NZ-OD2 3.09Å; N72-D74 VanDerWaalsContact C-N 3.31Å; N72-D74 PolarHBondContact O-N 3.22Å; D74-L78 WeakPolarHBondContact O-CB 3.11Å; D74-L78 PolarHBondContact O-N 2.74Å
75Q86.9Confident83.7Confident117 Ų11771 Ų7155%0.54738%0.378SS..Hα-helixtrans-68.4-41.8173.9-175.3-176.87.200111.7N72 Y73 L78 E79N72-Q75 HydrophobicContact CB-CB 4.25Å; N72-Q75 PolarHBondContact ND2-OE1 2.88Å; N72-Q75 PolarHBondContact O-N 3.29Å; Y73-Q75 VanDerWaalsContact C-N 3.34Å; Y73-Q75 PolarHBondContact O-N 3.11Å; Q75-L78 PolarHBondContact O-N 3.06Å; Q75-E79 WeakPolarHBondContact O-CB 3.42Å; Q75-E79 PolarHBondContact O-N 3.37Å
76R85.8Confident84.3Confident120 Ų12071.8 Ų71.845%0.45338%0.383SS..Hα-helixtrans-68.4-42.2179.4-71.8176.7174-161.1-1.4111.9L9 N72 Y73 E79 E80L9-R76 HydrophobicContact CD2-CB 4.05Å; N72-R76 WeakPolarHBondContact O-CG 3.49Å; N72-R76 PolarHBondContact O-N 3.44Å; Y73-R76 PolarHBondContact O-N 3.09Å; Y73-R76 VanDerWaalsContact O-N 3.13Å; R76-E79 PolarHBondContact O-N 3.01Å; R76-E80 WeakPolarHBondContact O-CG 3.48Å; R76-E80 PolarHBondContact O-N 2.72Å
77K88.9Confident84.8Confident34 Ų3471 Ų7115%0.14838%0.379CS..Hα-helixtrans-55.3-52.6172.4172.9171.6170.8167.30110.9L9 L58 Q59 L61 Y73 E79 E80 E81L9-K77 HydrophobicContact CD1-CB 4.35Å; L58-K77 HydrophobicContact CD1-CG 4.09Å; L58-K77 HydrophobicContact CG-CG 4.3Å; L58-K77 WeakPolarHBondContact O-CE 3.26Å; L58-K77 PolarHBondContact O-NZ 3.43Å; Q59-K77 PolarHBondContact O-NZ 3.37Å; L61-K77 PolarHBondContact O-NZ 2.79Å; Y73-K77 HydrophobicContact CE1-CD 4.4Å; Y73-K77 PolarHBondContact O-N 2.58Å; K77-E79 VanDerWaalsContact C-N 3.27Å; K77-E79 PolarHBondContact O-N 2.77Å; K77-E80 PolarHBondContact O-N 2.98Å; K77-E81 WeakPolarHBondContact CE-OE1 3.3Å; K77-E81 HydrophobicContact CG-CG 4.35Å; K77-E81 IonicContact NZ-OE1 3.37Å; K77-E81 WeakPolarHBondContact O-CG 3.43Å; K77-E81 PolarHBondContact O-N 3.09Å
78L88.3Confident85.6Confident93 Ų9366.2 Ų66.249%0.48735%0.354SS..Hα-helixtrans-62.7-32179.9-173.767.9000113.3D74 Q75 R82D74-L78 WeakPolarHBondContact O-CB 3.11Å; D74-L78 PolarHBondContact O-N 2.74Å; Q75-L78 PolarHBondContact O-N 3.06Å; L78-R82 WeakPolarHBondContact O-CB 3.24Å; L78-R82 PolarHBondContact O-N 3.42Å; L78-R82 VanDerWaalsContact O-N 3.12Å
79E90.1Very high86.3Confident100 Ų10069.9 Ų69.947%0.46736%0.361SS..Hα-helixtrans-70.3-41175.8-173.4158.2-140.900112Q75 R76 K77 R82 R83Q75-E79 WeakPolarHBondContact O-CB 3.42Å; Q75-E79 PolarHBondContact O-N 3.37Å; R76-E79 PolarHBondContact O-N 3.01Å; K77-E79 VanDerWaalsContact C-N 3.27Å; K77-E79 PolarHBondContact O-N 2.77Å; E79-R82 PolarHBondContact O-N 3.12Å; E79-R83 WeakPolarHBondContact O-CG 3.33Å; E79-R83 PolarHBondContact O-N 2.77Å
80E90.3Very high87.3Confident9 Ų966.6 Ų66.64%0.04233%0.33CS..Hα-helixtrans-71.8-37.1174.5-62-60.1160.700112.9Q13 L58 R76 K77 R82 R83 L84Q13-E80 HydrophobicContact CG-CG 3.63Å; Q13-E80 PolarHBondContact NE2-OE1 2.6Å; L58-E80 HydrophobicContact CD2-CB 3.75Å; R76-E80 WeakPolarHBondContact O-CG 3.48Å; R76-E80 PolarHBondContact O-N 2.72Å; K77-E80 PolarHBondContact O-N 2.98Å; E80-R82 VanDerWaalsContact C-N 3.29Å; E80-R82 PolarHBondContact O-N 2.69Å; E80-R83 VanDerWaalsContact CD-NH1 3.27Å; E80-R83 PolarHBondContact O-N 3.31Å; E80-R83 IonicContact OE1-CZ 2.62Å; E80-R83 IonicContact OE1-NH1 3.47Å; E80-R83 PolarHBondContact OE1-NH1 3.46Å; E80-R83 VanDerWaalsContact OE2-CD 3.28Å; E80-R83 WeakPolarHBondContact OE2-CD 3.42Å; E80-R83 IonicContact OE2-CZ 2.73Å; E80-R83 IonicContact OE2-NE 3.72Å; E80-R83 PolarHBondContact OE2-NE 2.91Å; E80-R83 IonicContact OE2-NH1 3.54Å; E80-R83 PolarHBondContact OE2-NH1 2.71Å; E80-L84 WeakPolarHBondContact O-CB 3.47Å; E80-L84 PolarHBondContact O-N 2.81Å
81E89.9Confident87.8Confident41 Ų4164.8 Ų64.819%0.19232%0.319CS..Hα-helixtrans-57.8-43.3171.6-73.9173.9163.500110.7L55 L58 K77 L84 G85L55-E81 HydrophobicContact CD1-CB 4.38Å; L55-E81 HydrophobicContact CD1-CG 4.31Å; L58-E81 HydrophobicContact CD2-CB 4.34Å; L58-E81 HydrophobicContact CD2-CG 3.57Å; L58-E81 HydrophobicContact CG-CG 3.83Å; K77-E81 WeakPolarHBondContact CE-OE1 3.3Å; K77-E81 HydrophobicContact CG-CG 4.35Å; K77-E81 IonicContact NZ-OE1 3.37Å; K77-E81 WeakPolarHBondContact O-CG 3.43Å; K77-E81 PolarHBondContact O-N 3.09Å; E81-L84 PolarHBondContact O-N 3.29Å; E81-G85 PolarHBondContact O-N 2.89Å
82R90.9Very high88.2Confident141 Ų14165.6 Ų65.653%0.53231%0.314SS..Hα-helixtrans-66.5-44.4174.6-169.2-174.4-58.6119.66.5112.2L78 E79 E80 L84 G85 N86L78-R82 WeakPolarHBondContact O-CB 3.24Å; L78-R82 PolarHBondContact O-N 3.42Å; L78-R82 VanDerWaalsContact O-N 3.12Å; E79-R82 PolarHBondContact O-N 3.12Å; E80-R82 VanDerWaalsContact C-N 3.29Å; E80-R82 PolarHBondContact O-N 2.69Å; R82-L84 VanDerWaalsContact C-N 3.26Å; R82-L84 PolarHBondContact O-N 2.78Å; R82-G85 PolarHBondContact O-N 3.36Å; R82-N86 PolarHBondContact O-N 3.28Å; R82-N86 VanDerWaalsContact O-N 3.09Å; R82-N86 PolarHBondContact O-OD1 2.87Å; R82-N86 VanDerWaalsContact O-OD1 3.04Å
83R91.2Very high88.5Confident77 Ų7762.9 Ų62.929%0.29130%0.302SS..Hα-helixtrans-56.8-41.9176.1-76.9175.858.4-1710.1111.5V16 D17 E79 E80 I87V16-R83 HydrophobicContact CG1-CB 4.26Å; D17-R83 IonicContact OD1-CZ 3.81Å; D17-R83 IonicContact OD1-NH1 3.56Å; D17-R83 IonicContact OD1-NH2 2.68Å; D17-R83 PolarHBondContact OD1-NH2 2.93Å; E79-R83 WeakPolarHBondContact O-CG 3.33Å; E79-R83 PolarHBondContact O-N 2.77Å; E80-R83 VanDerWaalsContact CD-NH1 3.27Å; E80-R83 PolarHBondContact O-N 3.31Å; E80-R83 IonicContact OE1-CZ 2.62Å; E80-R83 IonicContact OE1-NH1 3.47Å; E80-R83 PolarHBondContact OE1-NH1 3.46Å; E80-R83 VanDerWaalsContact OE2-CD 3.28Å; E80-R83 WeakPolarHBondContact OE2-CD 3.42Å; E80-R83 IonicContact OE2-CZ 2.73Å; E80-R83 IonicContact OE2-NE 3.72Å; E80-R83 PolarHBondContact OE2-NE 2.91Å; E80-R83 IonicContact OE2-NH1 3.54Å; E80-R83 PolarHBondContact OE2-NH1 2.71Å; R83-I87 WeakPolarHBondContact O-CD1 3.41Å; R83-I87 WeakPolarHBondContact O-CG1 3.41Å; R83-I87 PolarHBondContact O-N 3.2Å
84L90.3Very high88.4Confident0 Ų062.9 Ų62.90%030%0.301CS..Hα-helixtrans-75.8-33.5-178.1-167.356.2000112.6V16 A51 T54 L55 E80 E81 R82 I87 L88V16-L84 HydrophobicContact CG2-CB 4.35Å; V16-L84 HydrophobicContact CG2-CD1 4.28Å; V16-L84 HydrophobicContact CG2-CD2 4.04Å; V16-L84 HydrophobicContact CG2-CG 4.48Å; A51-L84 HydrophobicContact CB-CD1 3.84Å; A51-L84 WeakPolarHBondContact O-CD2 3.25Å; T54-L84 HydrophobicContact CG2-CD2 3.88Å; L55-L84 HydrophobicContact CB-CD2 3.66Å; L55-L84 HydrophobicContact CB-CG 4.32Å; L55-L84 HydrophobicContact CD1-CD2 4.21Å; E80-L84 WeakPolarHBondContact O-CB 3.47Å; E80-L84 PolarHBondContact O-N 2.81Å; E81-L84 PolarHBondContact O-N 3.29Å; R82-L84 VanDerWaalsContact C-N 3.26Å; R82-L84 PolarHBondContact O-N 2.78Å; L84-I87 HydrophobicContact CD1-CB 4.49Å; L84-I87 HydrophobicContact CD1-CD1 4.46Å; L84-I87 HydrophobicContact CD1-CG2 4.38Å; L84-I87 WeakPolarHBondContact O-CB 3.49Å; L84-I87 PolarHBondContact O-N 3.24Å; L84-L88 PolarHBondContact O-N 3.16Å
85G87.4Confident88.5Confident30 Ų3060.1 Ų60.131%0.30929%0.29SS..Hα-helixtrans-58.3-48.3168.500000112.7E81 R82 I87 L88 E89E81-G85 PolarHBondContact O-N 2.89Å; R82-G85 PolarHBondContact O-N 3.36Å; G85-I87 PolarHBondContact O-N 3.11Å; G85-L88 WeakPolarHBondContact O-CB 3.46Å; G85-L88 PolarHBondContact O-N 3.32Å; G85-L88 VanDerWaalsContact O-N 3.16Å; G85-E89 PolarHBondContact O-N 3.03Å
86N90.1Very high88.2Confident96 Ų9660.8 Ų60.851%0.51330%0.296SS..Hα-helixtrans-62.7-30.9176.7-6519.9000112.7R82 R90R82-N86 PolarHBondContact O-N 3.28Å; R82-N86 VanDerWaalsContact O-N 3.09Å; R82-N86 PolarHBondContact O-OD1 2.87Å; R82-N86 VanDerWaalsContact O-OD1 3.04Å; N86-R90 PolarHBondContact O-N 3.43Å
87I90.8Very high88Confident11 Ų1160 Ų606%0.05630%0.298CS..Hα-helixtrans-69.4-42.3175-75.4165.5000110.8V16 V19 K20 L23 R83 L84 G85 R90 L91V16-I87 HydrophobicContact CG1-CD1 4.18Å; V19-I87 HydrophobicContact CG1-CG2 3.87Å; K20-I87 HydrophobicContact CB-CD1 3.79Å; K20-I87 HydrophobicContact CG-CD1 4.09Å; K20-I87 HydrophobicContact CG-CG1 4.5Å; L23-I87 HydrophobicContact CD2-CB 4.38Å; L23-I87 HydrophobicContact CD2-CG1 4.32Å; L23-I87 HydrophobicContact CD2-CG2 3.98Å; R83-I87 WeakPolarHBondContact O-CD1 3.41Å; R83-I87 WeakPolarHBondContact O-CG1 3.41Å; R83-I87 PolarHBondContact O-N 3.2Å; L84-I87 HydrophobicContact CD1-CB 4.49Å; L84-I87 HydrophobicContact CD1-CD1 4.46Å; L84-I87 HydrophobicContact CD1-CG2 4.38Å; L84-I87 WeakPolarHBondContact O-CB 3.49Å; L84-I87 PolarHBondContact O-N 3.24Å; G85-I87 PolarHBondContact O-N 3.11Å; I87-R90 PolarHBondContact O-N 3.03Å; I87-L91 HydrophobicContact CG2-CD1 3.98Å; I87-L91 WeakPolarHBondContact O-CG 3.41Å; I87-L91 PolarHBondContact O-N 3.27Å
88L89.9Confident87.5Confident26 Ų2658.9 Ų58.914%0.13629%0.293CS..Hα-helixtrans-64-45.9176.3-76.2165000112.1Q48 A51 E52 L55 L84 G85 R90 L91 V92Q48-L88 HydrophobicContact CG-CD2 3.84Å; A51-L88 HydrophobicContact CB-CD2 3.56Å; A51-L88 HydrophobicContact CB-CG 3.92Å; E52-L88 HydrophobicContact CG-CD1 4.42Å; E52-L88 HydrophobicContact CG-CD2 3.88Å; L55-L88 HydrophobicContact CD2-CD1 3.92Å; L84-L88 PolarHBondContact O-N 3.16Å; G85-L88 WeakPolarHBondContact O-CB 3.46Å; G85-L88 PolarHBondContact O-N 3.32Å; G85-L88 VanDerWaalsContact O-N 3.16Å; L88-R90 VanDerWaalsContact C-N 3.27Å; L88-R90 PolarHBondContact O-N 2.86Å; L88-L91 PolarHBondContact O-N 2.89Å; L88-V92 WeakPolarHBondContact O-CG2 3.48Å; L88-V92 PolarHBondContact O-N 2.63Å
89E89.1Confident86.8Confident136 Ų13657 Ų5764%0.63629%0.288SS*.Hα-helixtrans-56.3-42175.2-175.8179.3-16300111.8G85 T93G85-E89 PolarHBondContact O-N 3.03Å; E89-T93 PolarHBondContact O-N 2.91Å; E89-T93 PolarHBondContact O-OG1 2.94Å
90R90Very high85.3Confident72 Ų7257.2 Ų57.227%0.27230%0.298SS..Hα-helixtrans-71.8-36.7178.1-16763.2-172.5128.818.6113.2L23 E27 N86 I87 L88 T93 L94 E97L23-R90 HydrophobicContact CD2-CB 4.31Å; L23-R90 HydrophobicContact CD2-CG 4.42Å; E27-R90 IonicContact OE1-CZ 3.69Å; E27-R90 IonicContact OE1-NE 3.19Å; E27-R90 PolarHBondContact OE1-NE 3Å; E27-R90 IonicContact OE1-NH2 3.96Å; E27-R90 PolarHBondContact OE1-NH2 2.91Å; N86-R90 PolarHBondContact O-N 3.43Å; I87-R90 PolarHBondContact O-N 3.03Å; L88-R90 VanDerWaalsContact C-N 3.27Å; L88-R90 PolarHBondContact O-N 2.86Å; R90-T93 WeakPolarHBondContact O-CB 3.16Å; R90-T93 PolarHBondContact O-N 3.27Å; R90-L94 HydrophobicContact CG-CD1 4.32Å; R90-L94 WeakPolarHBondContact O-CD1 3.43Å; R90-L94 WeakPolarHBondContact O-CG 3.2Å; R90-L94 PolarHBondContact O-N 3.26Å; R90-E97 IonicContact CZ-OE1 2.74Å; R90-E97 IonicContact NH1-OE1 3Å; R90-E97 PolarHBondContact NH1-OE1 2.84Å; R90-E97 IonicContact NH2-OE1 3.31Å
91L88.6Confident83.1Confident0 Ų062.7 Ų62.70%033%0.334CS..Hα-helixtrans-62.3-46.1172.5-78.1163.2000111.6L23 C44 L47 A51 I87 L88 T93 L94 S95L23-L91 HydrophobicContact CD1-CD2 3.87Å; L23-L91 HydrophobicContact CD1-CG 4.14Å; L23-L91 HydrophobicContact CD2-CG 4.47Å; C44-L91 PolarHBondContact SG-O 3.31Å; L47-L91 HydrophobicContact CB-CD1 4.01Å; L47-L91 HydrophobicContact CB-CD2 3.75Å; L47-L91 HydrophobicContact CD1-CD2 4.2Å; A51-L91 HydrophobicContact CB-CD1 4.45Å; I87-L91 HydrophobicContact CG2-CD1 3.98Å; I87-L91 WeakPolarHBondContact O-CG 3.41Å; I87-L91 PolarHBondContact O-N 3.27Å; L88-L91 PolarHBondContact O-N 2.89Å; L91-T93 VanDerWaalsContact C-N 3.29Å; L91-T93 PolarHBondContact O-N 2.97Å; L91-L94 PolarHBondContact O-N 3.34Å; L91-S95 PolarHBondContact O-N 2.69Å
92V84.3Confident80.6Confident68 Ų6863.2 Ų63.241%0.41235%0.351SS..Hα-helixtrans-58.5-43.1175171.20000110.9L88 L94 S95 L96L88-V92 WeakPolarHBondContact O-CG2 3.48Å; L88-V92 PolarHBondContact O-N 2.63Å; V92-L94 PolarHBondContact O-N 2.95Å; V92-S95 WeakPolarHBondContact O-CB 3.22Å; V92-S95 PolarHBondContact O-N 3.23Å; V92-L96 HydrophobicContact CG1-CD1 4.49Å; V92-L96 WeakPolarHBondContact O-CG 3.36Å; V92-L96 PolarHBondContact O-N 3.16Å; V92-L96 VanDerWaalsContact O-N 3.17Å
93T87.1Confident77.9Confident53 Ų5363.4 Ų63.433%0.32537%0.37SS..Hα-helixtrans-59.2-46176.2-50.20000111.6E89 R90 L91 S95 L96 E97E89-T93 PolarHBondContact O-N 2.91Å; E89-T93 PolarHBondContact O-OG1 2.94Å; R90-T93 WeakPolarHBondContact O-CB 3.16Å; R90-T93 PolarHBondContact O-N 3.27Å; L91-T93 VanDerWaalsContact C-N 3.29Å; L91-T93 PolarHBondContact O-N 2.97Å; T93-S95 PolarHBondContact O-N 3.16Å; T93-L96 PolarHBondContact O-N 3.5Å; T93-E97 WeakPolarHBondContact O-CG 3.22Å; T93-E97 PolarHBondContact O-N 3.26Å
94L84.6Confident75.1Confident2 Ų264.5 Ų64.51%0.0139%0.39CS..Hα-helixtrans-67.1-33.8178.8-73.1159.3000113L23 E27 R90 L91 V92 L96 E97 L98L23-L94 HydrophobicContact CD1-CD1 3.34Å; E27-L94 HydrophobicContact CG-CD1 3.65Å; E27-L94 HydrophobicContact CG-CD2 4.11Å; R90-L94 HydrophobicContact CG-CD1 4.32Å; R90-L94 WeakPolarHBondContact O-CD1 3.43Å; R90-L94 WeakPolarHBondContact O-CG 3.2Å; R90-L94 PolarHBondContact O-N 3.26Å; L91-L94 PolarHBondContact O-N 3.34Å; V92-L94 PolarHBondContact O-N 2.95Å; L94-L96 VanDerWaalsContact C-N 3.3Å; L94-L96 PolarHBondContact O-N 3.28Å; L94-E97 PolarHBondContact O-N 3.37Å; L94-L98 VanDerWaalsContact O-CB 3.3Å; L94-L98 WeakPolarHBondContact O-CB 3.49Å; L94-L98 VanDerWaalsContact O-CG 3.26Å; L94-L98 WeakPolarHBondContact O-CG 3.41Å; L94-L98 PolarHBondContact O-N 3.3Å
95S84Confident72.3Confident36 Ų3670.8 Ų70.825%0.25243%0.428SS..Hα-helixtrans-63-38.2174.5-166.20000111.7L91 V92 T93 S99L91-S95 PolarHBondContact O-N 2.69Å; V92-S95 WeakPolarHBondContact O-CB 3.22Å; V92-S95 PolarHBondContact O-N 3.23Å; T93-S95 PolarHBondContact O-N 3.16Å; S95-S99 PolarHBondContact O-N 3.21Å; S95-S99 VanDerWaalsContact O-N 3.14Å; S95-S99 PolarHBondContact O-OG 2.92Å
96L80.9Confident69.6Low131 Ų13178.6 Ų78.669%0.68646%0.457SS*.Hα-helixtrans-69.9-43.4172.6-64.2169.3000112V92 T93 L94 L98 S99V92-L96 HydrophobicContact CG1-CD1 4.49Å; V92-L96 WeakPolarHBondContact O-CG 3.36Å; V92-L96 PolarHBondContact O-N 3.16Å; V92-L96 VanDerWaalsContact O-N 3.17Å; T93-L96 PolarHBondContact O-N 3.5Å; L94-L96 VanDerWaalsContact C-N 3.3Å; L94-L96 PolarHBondContact O-N 3.28Å; L96-L98 PolarHBondContact O-N 3.48Å; L96-S99 PolarHBondContact O-N 2.97Å
97E81.5Confident66.7Low104 Ų10479 Ų7949%0.48647%0.474SS..Hα-helixtrans-60.6-28.8175.3-70.5174.5-149.500112.9R90 T93 L94R90-E97 IonicContact CZ-OE1 2.74Å; R90-E97 IonicContact NH1-OE1 3Å; R90-E97 PolarHBondContact NH1-OE1 2.84Å; R90-E97 IonicContact NH2-OE1 3.31Å; T93-E97 WeakPolarHBondContact O-CG 3.22Å; T93-E97 PolarHBondContact O-N 3.26Å; L94-E97 PolarHBondContact O-N 3.37Å
98L78.1Confident63.8Low10 Ų1082 Ų825%0.05251%0.507CS..Hα-helixtrans-93.3-21.9-176.3-76.8170.9000115V30 A40 L41 L94 L96V30-L98 HydrophobicContact CG1-CD2 3.81Å; V30-L98 HydrophobicContact CG1-CG 4.46Å; V30-L98 HydrophobicContact CG2-CD1 4.08Å; V30-L98 HydrophobicContact CG2-CD2 3.86Å; V30-L98 HydrophobicContact CG2-CG 4.38Å; A40-L98 HydrophobicContact CB-CD1 3.8Å; A40-L98 HydrophobicContact CB-CD2 3.99Å; L41-L98 HydrophobicContact CD2-CB 3.49Å; L41-L98 VanDerWaalsContact CD2-CB 3.49Å; L41-L98 HydrophobicContact CD2-CD1 4.46Å; L41-L98 HydrophobicContact CG-CB 3.82Å; L94-L98 VanDerWaalsContact O-CB 3.3Å; L94-L98 WeakPolarHBondContact O-CB 3.49Å; L94-L98 VanDerWaalsContact O-CG 3.26Å; L94-L98 WeakPolarHBondContact O-CG 3.41Å; L94-L98 PolarHBondContact O-N 3.3Å; L96-L98 PolarHBondContact O-N 3.48Å
99S73.4Confident60.9Low55 Ų5589.2 Ų89.239%0.38555%0.545SS..SBendtrans-63.5144.6-178.5-69.20000111.5S95 L96S95-S99 PolarHBondContact O-N 3.21Å; S95-S99 VanDerWaalsContact O-N 3.14Å; S95-S99 PolarHBondContact O-OG 2.92Å; L96-S99 PolarHBondContact O-N 2.97Å
100P59.3Low58Low104 Ų10487.8 Ų87.868%0.67556%0.557SS**PPolyproline II helixtrans-67.9143.8177.228.7-34.1000110.7
101P44.1Very low55.2Low123 Ų12389.3 Ų89.380%0.79958%0.579SS**PPolyproline II helixtrans-62.7143.4168.928.6-34.1000110
102G37.8Very low52.4Low52 Ų5294.8 Ų94.854%0.53661%0.613SS.*PPolyproline II helixtrans-66.4172173.100000112.7S104G102-S104 PolarHBondContact O-N 3.39Å
103P34.5Very low49.7Very low146 Ų14699.8 Ų99.895%0.94863%0.629SS**SBendtrans-74.289.9-176.430.8-35.4000112
104S32.2Very low46.9Very low99 Ų99102.7 Ų102.769%0.69264%0.642SS**  trans-142.9134.1164.352.80000112.4G102G102-S104 PolarHBondContact O-N 3.39Å
105T30.3Very low44.2Very low133 Ų133108.5 Ų108.582%0.81668%0.678SS**  trans46.4108.9160.550.90000118.9
106Q30.3Very low41.6Very low194 Ų194113.8 Ų113.891%0.90770%0.703SS**  trans-68.3148.2158.2-72.1-175.9-18.800111.7
107A31.2Very low39.1Very low105 Ų105114.8 Ų114.887%0.86871%0.709SS**  trans62.5148.3168.800000117.2
108G29.1Very low36.6Very low73 Ų73116.4 Ų116.475%0.75372%0.721SS**  cis-176148.8-6.400000111.6
109N29.2Very low34.3Very low177 Ų177119.9 Ų119.995%0.94775%0.747SS**  trans-72.2134.7-178.4-81.3-30.9000113.2
110A28.4Very low32.3Very low107 Ų107123.8 Ų123.888%0.88476%0.763SS**  trans-164149.7135.100000114.8
111S30Very low31Very low104 Ų104125.7 Ų125.773%0.72777%0.768SS**  trans-64140.2-172.7-151.50000117.8
112T29.7Very low30.4Very low115 Ų115126.5 Ų126.571%0.70677%0.766SS**  trans32.3120.4135.962.20000121.2
113K28.6Very low30.2Very low173 Ų173131 Ų13175%0.75278%0.777SS**  175.4141.8107.8-100.3175.6158.7-860115.3
114D27.9Very low30Very low114 Ų114129.8 Ų129.861%0.6177%0.772SS**  trans43.2143.6138.1-46.8-23.8000124.1
115T28.4Very low29.9Very low124 Ų124132.7 Ų132.776%0.76178%0.78SS**  trans75.9105.9153.741.40000122.8
116D28.6Very low29.8Very low146 Ų146133.9 Ų133.978%0.78178%0.781SS**  48.8144.9120.2-56.8-14.3000124.8
117N29.5Very low29.8Very low152 Ų152131.6 Ų131.681%0.81378%0.775SS**  trans81.997.8155.1-74.2-20.1000122.2
118N28.7Very low29.8Very low138 Ų138132.5 Ų132.574%0.73878%0.775SS**  73.7155.8105.5-151.577000121.7
119S29.7Very low29.9Very low84 Ų84138 Ų13859%0.58778%0.781SS**  trans73.8104.4163.936.50000120.2
120D31Very low30Very low137 Ų137138.9 Ų138.973%0.73378%0.78SS**  71.2127.7110.3-45.9-22.7000122.7
121D31.9Very low29.9Very low144 Ų144141.5 Ų141.577%0.7778%0.779SS**  trans78.6143.2137-59.7-10.4000125.1
122D31.5Very low29.9Very low140 Ų140142.5 Ų142.575%0.74979%0.786SS**  trans62.9114.7154.5-64.5-0.7000123.6
123D32.8Very low29.8Very low147 Ų147145 Ų14579%0.78680%0.795SS**  34.4128.2120.1-61.8-1.7000120.6
124S30.7Very low29.9Very low119 Ų119140.4 Ų140.483%0.83280%0.797SS**  -173.9150.7105.3-740000112.3
125D30.2Very low30Very low161 Ų161144.7 Ų144.786%0.86181%0.81SS**  trans-69.5161.6165.2-40.9-85.1000111.9
126D28.9Very low30.1Very low158 Ų158145.7 Ų145.785%0.84581%0.811SS**  -166.1158113.4-151.7-2.9000111.2
127D30.2Very low30.2Very low145 Ų145147.5 Ų147.578%0.77581%0.814SS**  trans-81.6158.8-179.9-72.3-52.7000113.3
128S31.8Very low30Very low125 Ų125143.6 Ų143.687%0.87481%0.81SS**  trans-165.9121.8133.83.90000112.9
129E30.7Very low29.9Very low187 Ų187145 Ų14587%0.87482%0.818SS**  trans-80.9158.1155.5-58.8-177.9153.400109.9
130E29.9Very low29.8Very low197 Ų197144.1 Ų144.192%0.92182%0.822SS**  -174.6154.3122.9-104.9-177.7-168.600112.2
131D28.1Very low29.6Very low162 Ų162141.7 Ų141.787%0.86682%0.816SS**  trans-79.4164.5-175.8-64.4-70.8000115.1
132S28.9Very low29.2Very low125 Ų125141.1 Ų141.187%0.87482%0.817SS**  trans-161.5136.9133.3-140.20000115.3
133D28.9Very low29.5Very low166 Ų166139.8 Ų139.889%0.88882%0.817SS**  trans-71.3157.9172.7-82-58.8000114
134G29.2Very low29.1Very low77 Ų77142.5 Ų142.579%0.79482%0.824SS**  trans-170.174.1175.600000119.5
135K30.7Very low28.8Very low205 Ų205146.5 Ų146.589%0.89183%0.827SS**  trans-41.5166.8157.9-71.6169.1-174.1170.50115.7
136D29.5Very low29.1Very low144 Ų144144.1 Ų144.177%0.7782%0.82SS**  cis-178.4-177.1-15.6-173.69.5000107
137E30.6Very low28.9Very low184 Ų184142 Ų14286%0.8682%0.815SS**  trans71.7151.2173.1-55.1-175.8-16200117.9
138G26Very low28.8Very low71 Ų71140.5 Ų140.573%0.73282%0.816SS**  cis168.2118.9-10.200000115.5
139D27.6Very low28.7Very low167 Ų167144 Ų14489%0.89382%0.818SS**  trans49.3157.8163.1-155.915.6000121.8
140G25.9Very low29Very low65 Ų65140.3 Ų140.367%0.6781%0.813SS**  trans-179.37.1-178.300000119.9
141S26.8Very low29.4Very low86 Ų86135.1 Ų135.160%0.60180%0.804SS**  trans41.8110.9160.867.50000123.3
142T24.1Very low30.5Very low132 Ų132130.8 Ų130.881%0.8179%0.785SS**  trans70.8168.8132.569.30000121.6
143P38.2Very low32.3Very low113 Ų113129.3 Ų129.373%0.73476%0.764SS**  -140.2139-50.436.8-19.9000115.4
144E23.6Very low34.8Very low203 Ų203125 Ų12595%0.94974%0.74SS**  trans-138.9167.9161.8-77.4-152.8147.500114
145K26Very low37.5Very low204 Ų204122.1 Ų122.189%0.88771%0.705SS**  trans-112.8172.5-166.7-105.6-167.8173.8175.80113
146P34.5Very low40.3Very low111 Ų111117.8 Ų117.872%0.72169%0.687SS**  trans-98.3159.9-139.238-39.5000116.2
147P26.4Very low43Very low113 Ų113111.1 Ų111.173%0.73465%0.651SS**  trans-86138.4160.133.9-31000112.7
148S27.3Very low45.5Very low113 Ų113105.8 Ų105.879%0.7963%0.628SS**  trans42.7110154.857.90000119.8S150S148-S150 PolarHBondContact O-N 3.42Å
149Q30.1Very low48.1Very low199 Ų199105 Ų10593%0.9361%0.611SS**PPolyproline II helixtrans-65.2123.7159.5-64.4166-13.500110.2
150S35.8Very low51Low110 Ų110102.1 Ų102.177%0.76960%0.596SS**PPolyproline II helixtrans-76.2146.115349.70000108.9S148S148-S150 PolarHBondContact O-N 3.42Å
151A40.3Very low53.8Low87 Ų87100.1 Ų100.172%0.71957%0.569SS**PPolyproline II helixtrans-57.6136.1-179.800000110.2Q153A151-Q153 PolarHBondContact O-N 3.18Å
152P49.6Very low56.7Low72 Ų72103.8 Ų103.847%0.46857%0.574SS.*  trans-68.894-171.828-35.3000110.5I154 K178P152-I154 PolarHBondContact O-N 2.93Å; P152-K178 HydrophobicContact CB-CD 4.25Å; P152-K178 HydrophobicContact CB-CG 3.85Å
153Q66.4Low59.6Low94 Ų9499.1 Ų99.144%0.43955%0.549SS..  trans-67.9125.5-170.7-164167.14700109.9A151 Y155 I179A151-Q153 PolarHBondContact O-N 3.18Å; Q153-Y155 HydrophobicContact CB-CE2 3.95Å; Q153-Y155 HydrophobicContact CG-CE2 3.84Å; Q153-Y155 VanDerWaalsContact O-CD2 3.25Å; Q153-Y155 WeakPolarHBondContact O-CD2 3.38Å; Q153-Y155 WeakPolarHBondContact O-CE2 2.98Å; Q153-Y155 PolarHBondContact OE1-OH 3.48Å; Q153-Y155 VanDerWaalsContact OE1-OH 3.13Å; Q153-I179 PolarHBondContact O-N 3.03Å
154I82.8Confident61Low76 Ų76102 Ų10239%0.3955%0.552SS.*EExtended strand (participates in β ladder)trans-86138.5-172.3-61177.7000109.7P152 V176 G208P152-I154 PolarHBondContact O-N 2.93Å; I154-V176 HydrophobicContact CG2-CG1 3.32Å; I154-G208 PolarHBondContact O-N 3.32Å
155Y85.1Confident63.4Low15 Ų1599.7 Ų99.76%0.05954%0.542CS..EExtended strand (participates in β ladder)trans-129.2145.5178.6-72.5-103.3000111Q153 V176 L177 I179 K182 W188 L205 K206 V207Q153-Y155 HydrophobicContact CB-CE2 3.95Å; Q153-Y155 HydrophobicContact CG-CE2 3.84Å; Q153-Y155 VanDerWaalsContact O-CD2 3.25Å; Q153-Y155 WeakPolarHBondContact O-CD2 3.38Å; Q153-Y155 WeakPolarHBondContact O-CE2 2.98Å; Q153-Y155 PolarHBondContact OE1-OH 3.48Å; Q153-Y155 VanDerWaalsContact OE1-OH 3.13Å; Y155-V176 WeakPolarHBondContact O-CA 3.5Å; Y155-L177 PolarHBondContact N-O 2.97Å; Y155-L177 PolarHBondContact O-N 3.21Å; Y155-I179 HydrophobicContact CD2-CB 4.13Å; Y155-I179 HydrophobicContact CD2-CD1 4.5Å; Y155-I179 HydrophobicContact CD2-CG1 3.32Å; Y155-I179 HydrophobicContact CE2-CB 4.22Å; Y155-I179 HydrophobicContact CE2-CG1 3.78Å; Y155-I179 HydrophobicContact CG-CG1 3.95Å; Y155-K182 WeakPolarHBondContact OH-CE 3.26Å; Y155-K182 PolarHBondContact OH-NZ 3.26Å; Y155-W188 HydrophobicContact CD1-CZ3 4.48Å; Y155-W188 AromaticContact CE1-CZ3 3.79Å; Y155-W188 HydrophobicContact CE1-CZ3 3.79Å; Y155-W188 HydrophobicContact CE2-CZ3 4.46Å; Y155-W188 AromaticContact CZ-CZ3 3.78Å; Y155-L205 HydrophobicContact CD1-CB 3.91Å; Y155-L205 HydrophobicContact CG-CB 4.42Å; Y155-K206 CarbonylContact C-O 3.59Å; Y155-K206 VanDerWaalsContact CA-O 3.25Å; Y155-K206 WeakPolarHBondContact CA-O 3.25Å; Y155-K206 VanDerWaalsContact CD1-C 3.46Å; Y155-V207 HydrophobicContact CD1-CG2 4.22Å; Y155-V207 HydrophobicContact CE1-CB 4.27Å; Y155-V207 HydrophobicContact CE1-CG2 3.47Å; Y155-V207 VanDerWaalsContact CE1-CG2 3.47Å
156K89.1Confident65.1Low115 Ų115100 Ų10050%0.555%0.546SS..EExtended strand (participates in β ladder)trans-104.3135.3171.9-169.8167.1-174.9166.10109.9G174 E175 K206K156-G174 VanDerWaalsContact CE-O 3.25Å; K156-G174 WeakPolarHBondContact CE-O 3.3Å; K156-E175 WeakPolarHBondContact CA-O 3.3Å; K156-K206 PolarHBondContact N-O 2.98Å; K156-K206 PolarHBondContact O-N 3.4Å
157V87.2Confident67Low3 Ų396.9 Ų96.92%0.01854%0.535CS..EExtended strand (participates in β ladder)trans-75.4132.1-178.8179.50000110.5S159 V171 R172 G174 E175 L177 Y204 L205V157-S159 WeakPolarHBondContact CG1-O 3.08Å; V157-V171 HydrophobicContact CG1-CG2 3.98Å; V157-V171 HydrophobicContact CG2-CB 4.15Å; V157-V171 HydrophobicContact CG2-CG2 4.04Å; V157-R172 WeakPolarHBondContact CB-O 3.46Å; V157-R172 WeakPolarHBondContact CG1-O 3.48Å; V157-G174 PolarHBondContact O-N 3.3Å; V157-E175 HydrophobicContact CG2-CB 4.32Å; V157-E175 PolarHBondContact N-O 2.73Å; V157-L177 HydrophobicContact CG2-CD1 3.54Å; V157-L177 HydrophobicContact CG2-CG 3.77Å; V157-Y204 CarbonylContact C-O 3.58Å; V157-Y204 WeakPolarHBondContact CA-O 3.37Å; V157-L205 HydrophobicContact CG2-CD2 4.11Å
158L83.2Confident69.8Low72 Ų7292.8 Ų92.838%0.37751%0.506SS..SBendtrans-92.1-28.8-174-67.9177.4000114.2K173 Y204 K206L158-K173 WeakPolarHBondContact O-CD 3.49Å; L158-K173 WeakPolarHBondContact O-CE 3.47Å; L158-K173 WeakPolarHBondContact O-CG 3.38Å; L158-K173 PolarHBondContact O-NZ 3.19Å; L158-Y204 PolarHBondContact N-O 3.48Å; L158-K206 HydrophobicContact CD1-CB 4.15Å; L158-K206 HydrophobicContact CD2-CB 3.77Å; L158-K206 HydrophobicContact CD2-CD 4.22Å; L158-K206 HydrophobicContact CG-CB 4.06Å
159S80.9Confident72.5Confident54 Ų5488 Ų8838%0.37847%0.472SS..SBendtrans-150.2152.3-177.5-680000109V157 F161V157-S159 WeakPolarHBondContact CG1-O 3.08Å; S159-F161 PolarHBondContact O-N 3.27Å
160D87.4Confident75.3Confident107 Ų10781.6 Ų81.657%0.57245%0.449SS*.  trans-60.5136.2173.9-67.13.5000110.3R172 K173 Y204D160-R172 WeakPolarHBondContact OD1-CA 3.34Å; D160-K173 VanDerWaalsContact OD1-CB 3.29Å; D160-K173 WeakPolarHBondContact OD1-CB 3.4Å; D160-K173 PolarHBondContact OD1-N 2.95Å; D160-Y204 WeakPolarHBondContact O-CE1 3.37Å
161F84.9Confident77.6Confident24 Ų2476.6 Ų76.611%0.10541%0.414CS..BIsolated β-bridgetrans-129.1126.8171.5173.1-107.4000108.6S159 D168 L169 S170 V171 W187 V200 P201 Y204S159-F161 PolarHBondContact O-N 3.27Å; F161-D168 HydrophobicContact CE1-CB 4.17Å; F161-D168 HydrophobicContact CZ-CB 4.4Å; F161-L169 WeakPolarHBondContact CD1-O 3.3Å; F161-S170 CarbonylContact O-C 3.59Å; F161-S170 WeakPolarHBondContact O-CA 3.46Å; F161-V171 HydrophobicContact CB-CG2 3.98Å; F161-V171 HydrophobicContact CD1-CG2 4.48Å; F161-V171 PolarHBondContact N-O 3.08Å; F161-V171 PolarHBondContact O-N 3.22Å; F161-V171 VanDerWaalsContact O-O 3.05Å; F161-W187 HydrophobicContact CE1-CZ3 4.43Å; F161-W187 HydrophobicContact CE2-CH2 4.26Å; F161-W187 HydrophobicContact CE2-CZ3 4.31Å; F161-W187 HydrophobicContact CZ-CH2 4.08Å; F161-W187 AromaticContact CZ-CZ3 3.74Å; F161-W187 HydrophobicContact CZ-CZ3 3.74Å; F161-V200 HydrophobicContact CD1-CB 4.5Å; F161-V200 HydrophobicContact CD1-CG1 4.16Å; F161-V200 HydrophobicContact CE1-CG1 4.47Å; F161-P201 HydrophobicContact CD2-CG 4.09Å; F161-P201 HydrophobicContact CE2-CG 4Å; F161-P201 HydrophobicContact CZ-CG 4.36Å; F161-Y204 HydrophobicContact CB-CD1 3.95Å; F161-Y204 HydrophobicContact CB-CE1 4.26Å
162K88.1Confident79.9Confident163 Ų16380.7 Ų80.771%0.70941%0.411SS*.  trans-103.5137178.4-172.5-175174.9-168.40108.2E164K162-E164 PolarHBondContact O-N 3.17Å
163A84.3Confident81.6Confident34 Ų3484 Ų8428%0.28142%0.418SS..  trans-61.1129.5172.600000110.7D168 S170A163-D168 HydrophobicContact CB-CB 3.52Å; A163-S170 VanDerWaalsContact CB-OG 3.22Å; A163-S170 WeakPolarHBondContact CB-OG 3.33Å; A163-S170 PolarHBondContact N-OG 2.86Å
164E67.3Low82.3Confident172 Ų17281 Ų8180%0.80441%0.412SS*.  trans-115.7-23.8176.8-63.1-170.6162.700111.7K162 D168K162-E164 PolarHBondContact O-N 3.17Å; E164-D168 PolarHBondContact N-OD2 3.48Å
165Q75.9Confident82.5Confident156 Ų15680.6 Ų80.673%0.72941%0.409SS*.SBendtrans-123.9158.4179.1-56.5-171.424.400112.8G167 D168Q165-G167 PolarHBondContact O-N 2.92Å; Q165-D168 PolarHBondContact N-OD2 3.28Å; Q165-D168 PolarHBondContact O-N 2.86Å; Q165-D168 VanDerWaalsContact O-N 3.15Å
166E60.9Low82.6Confident210 Ų21082.6 Ų82.698%0.98142%0.422SS*.THydrogen-bonded Turntrans-71.596.5178.5-171.8172-170.800110.6
167G74.3Confident82.5Confident46 Ų4677.2 Ų77.247%0.47440%0.399SS..THydrogen-bonded Turntrans137.4-14.3-173.700000113.7Q165 G198 V199Q165-G167 PolarHBondContact O-N 2.92Å; G167-G198 CarbonylContact O-C 3.38Å; G167-G198 WeakPolarHBondContact O-CA 3.47Å; G167-V199 PolarHBondContact O-N 2.72Å
168D84.3Confident82.5Confident27 Ų2781.9 Ų81.914%0.14442%0.419CS..BIsolated β-bridgetrans-73.2150.3174.1-67.9-20.1000112.4F161 A163 E164 Q165 V199F161-D168 HydrophobicContact CE1-CB 4.17Å; F161-D168 HydrophobicContact CZ-CB 4.4Å; A163-D168 HydrophobicContact CB-CB 3.52Å; E164-D168 PolarHBondContact N-OD2 3.48Å; Q165-D168 PolarHBondContact N-OD2 3.28Å; Q165-D168 PolarHBondContact O-N 2.86Å; Q165-D168 VanDerWaalsContact O-N 3.15Å; D168-V199 WeakPolarHBondContact OD1-CG2 3.47Å
169L85.1Confident82.8Confident11 Ų1179.1 Ų79.16%0.05840%0.404CS..  trans-104.8116.8170-173.367.3000110.3F161 V171 L177 A190 D192 N196 V199 V200F161-L169 WeakPolarHBondContact CD1-O 3.3Å; L169-V171 HydrophobicContact CB-CG1 4.41Å; L169-V171 HydrophobicContact CD2-CG1 3.88Å; L169-V171 HydrophobicContact CG-CG1 3.74Å; L169-V171 PolarHBondContact O-N 2.97Å; L169-L177 HydrophobicContact CD2-CD2 4.26Å; L169-A190 HydrophobicContact CD2-CB 3.94Å; L169-D192 HydrophobicContact CD2-CB 4.3Å; L169-N196 HydrophobicContact CD1-CB 3.76Å; L169-V199 PolarHBondContact N-O 3.11Å; L169-V200 HydrophobicContact CB-CG1 3.9Å; L169-V200 WeakPolarHBondContact O-CG1 3.34Å
170S88.4Confident82.9Confident66 Ų6680.4 Ų80.446%0.46241%0.406SS..  trans-70.7125.3171.5-65.30000110.5F161 A163F161-S170 CarbonylContact O-C 3.59Å; F161-S170 WeakPolarHBondContact O-CA 3.46Å; A163-S170 VanDerWaalsContact CB-OG 3.22Å; A163-S170 WeakPolarHBondContact CB-OG 3.33Å; A163-S170 PolarHBondContact N-OG 2.86Å
171V84.9Confident82.6Confident5 Ų581.6 Ų81.63%0.0341%0.406CS..BIsolated β-bridgetrans-141.1149.7-174.7-60.80000111.9V157 F161 L169 E175 L177 V200V157-V171 HydrophobicContact CG1-CG2 3.98Å; V157-V171 HydrophobicContact CG2-CB 4.15Å; V157-V171 HydrophobicContact CG2-CG2 4.04Å; F161-V171 HydrophobicContact CB-CG2 3.98Å; F161-V171 HydrophobicContact CD1-CG2 4.48Å; F161-V171 PolarHBondContact N-O 3.08Å; F161-V171 PolarHBondContact O-N 3.22Å; F161-V171 VanDerWaalsContact O-O 3.05Å; L169-V171 HydrophobicContact CB-CG1 4.41Å; L169-V171 HydrophobicContact CD2-CG1 3.88Å; L169-V171 HydrophobicContact CG-CG1 3.74Å; L169-V171 PolarHBondContact O-N 2.97Å; V171-E175 WeakPolarHBondContact CA-OE2 3.49Å; V171-L177 HydrophobicContact CB-CD1 4.36Å; V171-L177 HydrophobicContact CG1-CD1 3.85Å; V171-L177 HydrophobicContact CG1-CD2 3.79Å; V171-L177 HydrophobicContact CG1-CG 4.41Å; V171-L177 HydrophobicContact CG2-CD1 4.37Å; V171-V200 HydrophobicContact CG1-CG1 4.24Å; V171-V200 HydrophobicContact CG2-CG1 4.14Å
172R87.4Confident82.7Confident173 Ų17385 Ų8565%0.65342%0.421SS*.  trans-109.4150.1-178.1-62.1-178.7175.3-167.3-2.3112.4V157 D160 G174 E175V157-R172 WeakPolarHBondContact CB-O 3.46Å; V157-R172 WeakPolarHBondContact CG1-O 3.48Å; D160-R172 WeakPolarHBondContact OD1-CA 3.34Å; R172-G174 PolarHBondContact O-N 3.32Å; R172-E175 HydrophobicContact CB-CG 4.03Å; R172-E175 PolarHBondContact N-OE2 3.01Å; R172-E175 VanDerWaalsContact O-CB 3.25Å; R172-E175 WeakPolarHBondContact O-CB 3.44Å; R172-E175 WeakPolarHBondContact O-CG 3.37Å; R172-E175 PolarHBondContact O-N 2.82Å
173K86.6Confident82.2Confident142 Ų14279.1 Ų79.162%0.61740%0.399SS*.THydrogen-bonded Turntrans-52.4125175.3-179.5167.4-172.8137.90111L158 D160L158-K173 WeakPolarHBondContact O-CD 3.49Å; L158-K173 WeakPolarHBondContact O-CE 3.47Å; L158-K173 WeakPolarHBondContact O-CG 3.38Å; L158-K173 PolarHBondContact O-NZ 3.19Å; D160-K173 VanDerWaalsContact OD1-CB 3.29Å; D160-K173 WeakPolarHBondContact OD1-CB 3.4Å; D160-K173 PolarHBondContact OD1-N 2.95Å
174G80.8Confident81.3Confident31 Ų3182.9 Ų82.932%0.3243%0.43SS..THydrogen-bonded Turntrans90.4-10.7-178.300000115.2K156 V157 R172K156-G174 VanDerWaalsContact CE-O 3.25Å; K156-G174 WeakPolarHBondContact CE-O 3.3Å; V157-G174 PolarHBondContact O-N 3.3Å; R172-G174 PolarHBondContact O-N 3.32Å
175E86.1Confident81.3Confident66 Ų6679.9 Ų79.931%0.30842%0.42SS..  trans-63.4156.5170.4-69.6-179.5162.900111.3K156 V157 V171 R172K156-E175 WeakPolarHBondContact CA-O 3.3Å; V157-E175 HydrophobicContact CG2-CB 4.32Å; V157-E175 PolarHBondContact N-O 2.73Å; V171-E175 WeakPolarHBondContact CA-OE2 3.49Å; R172-E175 HydrophobicContact CB-CG 4.03Å; R172-E175 PolarHBondContact N-OE2 3.01Å; R172-E175 VanDerWaalsContact O-CB 3.25Å; R172-E175 WeakPolarHBondContact O-CB 3.44Å; R172-E175 WeakPolarHBondContact O-CG 3.37Å; R172-E175 PolarHBondContact O-N 2.82Å
176V86.9Confident81.4Confident57 Ų5773.3 Ų73.335%0.34539%0.394SS..EExtended strand (participates in β ladder)trans-112128.7-177.4179.20000108.3I154 Y155 N193I154-V176 HydrophobicContact CG2-CG1 3.32Å; Y155-V176 WeakPolarHBondContact O-CA 3.5Å; V176-N193 PolarHBondContact O-OD1 2.87Å
177L87.3Confident82.6Confident2 Ų268.7 Ų68.71%0.0137%0.368CS..EExtended strand (participates in β ladder)trans-124.2146.4-175.6-58179.6000111.5Y155 V157 L169 V171 A190 Q191 D192 V200 L205Y155-L177 PolarHBondContact N-O 2.97Å; Y155-L177 PolarHBondContact O-N 3.21Å; V157-L177 HydrophobicContact CG2-CD1 3.54Å; V157-L177 HydrophobicContact CG2-CG 3.77Å; L169-L177 HydrophobicContact CD2-CD2 4.26Å; V171-L177 HydrophobicContact CB-CD1 4.36Å; V171-L177 HydrophobicContact CG1-CD1 3.85Å; V171-L177 HydrophobicContact CG1-CD2 3.79Å; V171-L177 HydrophobicContact CG1-CG 4.41Å; V171-L177 HydrophobicContact CG2-CD1 4.37Å; L177-A190 HydrophobicContact CB-CB 4.34Å; L177-A190 HydrophobicContact CD1-CB 4.05Å; L177-Q191 WeakPolarHBondContact CA-O 3.47Å; L177-D192 HydrophobicContact CD2-CB 4.06Å; L177-V200 HydrophobicContact CD1-CG1 4.47Å; L177-V200 HydrophobicContact CD1-CG2 4.3Å; L177-L205 HydrophobicContact CD1-CD2 3.84Å
178K88.1Confident83.3Confident101 Ų10167.7 Ų67.744%0.43935%0.349SS..EExtended strand (participates in β ladder)trans-101.5109.9175.9-168.9177.9-171170.20109P152 I180 A190 Q191P152-K178 HydrophobicContact CB-CD 4.25Å; P152-K178 HydrophobicContact CB-CG 3.85Å; K178-I180 PolarHBondContact O-N 3.42Å; K178-A190 CarbonylContact O-C 3.48Å; K178-Q191 HydrophobicContact CB-CB 4.39Å; K178-Q191 PolarHBondContact N-O 3.04Å; K178-Q191 PolarHBondContact O-N 3.42Å
179I88.4Confident83.4Confident14 Ų1469 Ų697%0.07236%0.356CS..EExtended strand (participates in β ladder)trans-80.7119.5-178.3-58.3-57.2000110Q153 Y155 K182 W188 A190 L205Q153-I179 PolarHBondContact O-N 3.03Å; Y155-I179 HydrophobicContact CD2-CB 4.13Å; Y155-I179 HydrophobicContact CD2-CD1 4.5Å; Y155-I179 HydrophobicContact CD2-CG1 3.32Å; Y155-I179 HydrophobicContact CE2-CB 4.22Å; Y155-I179 HydrophobicContact CE2-CG1 3.78Å; Y155-I179 HydrophobicContact CG-CG1 3.95Å; I179-K182 HydrophobicContact CG2-CG 3.88Å; I179-W188 HydrophobicContact CG1-CE3 4.42Å; I179-W188 HydrophobicContact CG2-CB 4.29Å; I179-W188 HydrophobicContact CG2-CE3 4.24Å; I179-A190 HydrophobicContact CD1-CB 3.7Å; I179-L205 HydrophobicContact CD1-CD1 3.67Å; I179-L205 HydrophobicContact CG1-CD1 4.35Å
180I83.1Confident83.6Confident82 Ų8268.5 Ų68.542%0.42135%0.353SS..EExtended strand (participates in β ladder)trans-90.6-42.1-177.8-63.9178.3000110.8K178 L189 Q191 K197K178-I180 PolarHBondContact O-N 3.42Å; I180-L189 HydrophobicContact CB-CD2 4.24Å; I180-L189 HydrophobicContact CB-CG 4.29Å; I180-L189 HydrophobicContact CG2-CD2 4.04Å; I180-L189 PolarHBondContact N-O 3.02Å; I180-Q191 HydrophobicContact CD1-CB 3.88Å; I180-Q191 HydrophobicContact CG1-CB 4.41Å; I180-K197 HydrophobicContact CD1-CD 3.76Å; I180-K197 HydrophobicContact CD1-CG 4.09Å
181K82.2Confident83.5Confident131 Ų13167.4 Ų67.457%0.5734%0.341SS*.EExtended strand (participates in β ladder)trans-143.9130-179.9-170.6-176.5177.6-170.60110.5L189K181-L189 HydrophobicContact CB-CB 4.01Å; K181-L189 HydrophobicContact CB-CD2 4.39Å; K181-L189 PolarHBondContact N-O 3.28Å; K181-L189 PolarHBondContact O-N 3.35Å
182K87.4Confident83.6Confident95 Ų9568.2 Ų68.241%0.41335%0.345SS..  trans-96.2140.9168.6-61.7177.1179.7167.60109Y155 I179 W188Y155-K182 WeakPolarHBondContact OH-CE 3.26Å; Y155-K182 PolarHBondContact OH-NZ 3.26Å; I179-K182 HydrophobicContact CG2-CG 3.88Å; K182-W188 HydrophobicContact CB-CD2 4.24Å; K182-W188 HydrophobicContact CB-CG 4.38Å; K182-W188 HydrophobicContact CB-CZ2 4.24Å; K182-W188 HydrophobicContact CD-CD2 4.47Å; K182-W188 HydrophobicContact CD-CE3 4.46Å; K182-W188 HydrophobicContact CD-CH2 3.85Å; K182-W188 HydrophobicContact CD-CZ2 3.84Å; K182-W188 HydrophobicContact CD-CZ3 4.18Å; K182-W188 HydrophobicContact CG-CD2 3.78Å; K182-W188 HydrophobicContact CG-CE3 4.06Å; K182-W188 HydrophobicContact CG-CG 4.24Å; K182-W188 HydrophobicContact CG-CH2 4.23Å; K182-W188 HydrophobicContact CG-CZ2 3.94Å; K182-W188 HydrophobicContact CG-CZ3 4.29Å
183T77.5Confident83.3Confident40 Ų4066.6 Ų66.625%0.24535%0.349CS..  trans-127.2160179.747.10000109.8D185 W187 W188T183-D185 WeakPolarHBondContact CB-OD1 3.37Å; T183-D185 WeakPolarHBondContact CB-OD2 3.49Å; T183-D185 PolarHBondContact OG1-OD1 3.47Å; T183-W187 PolarHBondContact OG1-O 3.42Å; T183-W188 PolarHBondContact O-NE1 2.77Å
184A65.3Low82.9Confident114 Ų11467.7 Ų67.794%0.94235%0.354SS*.THydrogen-bonded Turntrans-77.7-27.8-176.600000113.1G186A184-G186 PolarHBondContact O-N 2.87Å
185D67Low82.7Confident109 Ų10968 Ų6858%0.58336%0.358SS*.THydrogen-bonded Turntrans-64-13.3172.449.547.8000114.7T183 W187T183-D185 WeakPolarHBondContact CB-OD1 3.37Å; T183-D185 WeakPolarHBondContact CB-OD2 3.49Å; T183-D185 PolarHBondContact OG1-OD1 3.47Å; D185-W187 PolarHBondContact OD1-N 3.11Å
186G78.4Confident82.4Confident18 Ų1869 Ų6919%0.18637%0.365CS..SBendtrans88.80.7-178.800000115.8A184 K202A184-G186 PolarHBondContact O-N 2.87Å; G186-K202 WeakPolarHBondContact O-CB 3.22Å; G186-K202 PolarHBondContact O-N 2.97Å
187W85.2Confident82.4Confident113 Ų11372.5 Ų72.543%0.42838%0.376SS..EExtended strand (participates in β ladder)trans-99.286.9-177.7-74.491.9000112.3F161 T183 D185 V199 P201F161-W187 HydrophobicContact CE1-CZ3 4.43Å; F161-W187 HydrophobicContact CE2-CH2 4.26Å; F161-W187 HydrophobicContact CE2-CZ3 4.31Å; F161-W187 HydrophobicContact CZ-CH2 4.08Å; F161-W187 AromaticContact CZ-CZ3 3.74Å; F161-W187 HydrophobicContact CZ-CZ3 3.74Å; T183-W187 PolarHBondContact OG1-O 3.42Å; D185-W187 PolarHBondContact OD1-N 3.11Å; W187-V199 HydrophobicContact CB-CB 4.39Å; W187-V199 HydrophobicContact CE3-CB 4.27Å; W187-V199 HydrophobicContact CE3-CG2 3.94Å; W187-P201 HydrophobicContact CE3-CG 4.24Å; W187-P201 HydrophobicContact CH2-CG 3.81Å; W187-P201 HydrophobicContact CZ2-CG 4.35Å; W187-P201 HydrophobicContact CZ3-CG 3.74Å
188W89.9Confident82.4Confident24 Ų2472.6 Ų72.69%0.09138%0.377CS..EExtended strand (participates in β ladder)trans-84.6131.5-168.7-68.10.9000112.3Y155 I179 K182 T183 A190 V199 V200 K202 L205Y155-W188 HydrophobicContact CD1-CZ3 4.48Å; Y155-W188 AromaticContact CE1-CZ3 3.79Å; Y155-W188 HydrophobicContact CE1-CZ3 3.79Å; Y155-W188 HydrophobicContact CE2-CZ3 4.46Å; Y155-W188 AromaticContact CZ-CZ3 3.78Å; I179-W188 HydrophobicContact CG1-CE3 4.42Å; I179-W188 HydrophobicContact CG2-CB 4.29Å; I179-W188 HydrophobicContact CG2-CE3 4.24Å; K182-W188 HydrophobicContact CB-CD2 4.24Å; K182-W188 HydrophobicContact CB-CG 4.38Å; K182-W188 HydrophobicContact CB-CZ2 4.24Å; K182-W188 HydrophobicContact CD-CD2 4.47Å; K182-W188 HydrophobicContact CD-CE3 4.46Å; K182-W188 HydrophobicContact CD-CH2 3.85Å; K182-W188 HydrophobicContact CD-CZ2 3.84Å; K182-W188 HydrophobicContact CD-CZ3 4.18Å; K182-W188 HydrophobicContact CG-CD2 3.78Å; K182-W188 HydrophobicContact CG-CE3 4.06Å; K182-W188 HydrophobicContact CG-CG 4.24Å; K182-W188 HydrophobicContact CG-CH2 4.23Å; K182-W188 HydrophobicContact CG-CZ2 3.94Å; K182-W188 HydrophobicContact CG-CZ3 4.29Å; T183-W188 PolarHBondContact O-NE1 2.77Å; W188-A190 PolarHBondContact O-N 3.48Å; W188-V199 WeakPolarHBondContact O-CA 3.41Å; W188-V200 PolarHBondContact N-O 2.83Å; W188-V200 PolarHBondContact O-N 2.95Å; W188-K202 HydrophobicContact CD2-CB 4.11Å; W188-K202 HydrophobicContact CD2-CG 4.28Å; W188-K202 HydrophobicContact CE3-CB 4.48Å; W188-K202 HydrophobicContact CE3-CG 4.38Å; W188-K202 HydrophobicContact CH2-CD 4.02Å; W188-K202 HydrophobicContact CH2-CG 3.79Å; W188-K202 HydrophobicContact CZ2-CB 4.29Å; W188-K202 HydrophobicContact CZ2-CD 3.53Å; W188-K202 HydrophobicContact CZ2-CG 3.66Å; W188-K202 HydrophobicContact CZ3-CG 4.14Å; W188-L205 HydrophobicContact CE3-CD1 3.99Å
189L85.6Confident82.3Confident55 Ų5569.7 Ų69.729%0.28837%0.368SS..EExtended strand (participates in β ladder)trans-72.1111.3175.7-177.566.1000109.5I180 K181I180-L189 HydrophobicContact CB-CD2 4.24Å; I180-L189 HydrophobicContact CB-CG 4.29Å; I180-L189 HydrophobicContact CG2-CD2 4.04Å; I180-L189 PolarHBondContact N-O 3.02Å; K181-L189 HydrophobicContact CB-CB 4.01Å; K181-L189 HydrophobicContact CB-CD2 4.39Å; K181-L189 PolarHBondContact N-O 3.28Å; K181-L189 PolarHBondContact O-N 3.35Å
190A88.7Confident82.2Confident0 Ų069.1 Ų69.10%037%0.365CS..EExtended strand (participates in β ladder)trans-106.5164.7-179.900000111.9L169 L177 K178 I179 W188 K197 G198 V200L169-A190 HydrophobicContact CD2-CB 3.94Å; L177-A190 HydrophobicContact CB-CB 4.34Å; L177-A190 HydrophobicContact CD1-CB 4.05Å; K178-A190 CarbonylContact O-C 3.48Å; I179-A190 HydrophobicContact CD1-CB 3.7Å; W188-A190 PolarHBondContact O-N 3.48Å; A190-K197 WeakPolarHBondContact O-CA 3.46Å; A190-G198 PolarHBondContact N-O 2.73Å; A190-G198 PolarHBondContact O-N 2.89Å; A190-V200 HydrophobicContact CB-CG1 4.4Å; A190-V200 HydrophobicContact CB-CG2 3.79Å
191Q87.6Confident82.4Confident44 Ų4465.8 Ų65.821%0.20635%0.349CS..EExtended strand (participates in β ladder)trans-130.8134.7165.4-170.517325.700109.7L177 K178 I180 G195 N196 K197L177-Q191 WeakPolarHBondContact CA-O 3.47Å; K178-Q191 HydrophobicContact CB-CB 4.39Å; K178-Q191 PolarHBondContact N-O 3.04Å; K178-Q191 PolarHBondContact O-N 3.42Å; I180-Q191 HydrophobicContact CD1-CB 3.88Å; I180-Q191 HydrophobicContact CG1-CB 4.41Å; Q191-G195 PolarHBondContact NE2-O 3.23Å; Q191-N196 VanDerWaalsContact CA-O 3.23Å; Q191-N196 WeakPolarHBondContact CA-O 3.47Å; Q191-N196 WeakPolarHBondContact CG-O 3.42Å; Q191-K197 HydrophobicContact CB-CG 4.04Å; Q191-K197 VanDerWaalsContact CD-CE 3.48Å; Q191-K197 HydrophobicContact CG-CG 3.81Å
192D86.2Confident82.6Confident21 Ų2165 Ų6511%0.11235%0.345CS..  trans-82.9171.717577.2-0.7000112.3L169 L177 K194 G195 N196L169-D192 HydrophobicContact CD2-CB 4.3Å; L177-D192 HydrophobicContact CD2-CB 4.06Å; D192-K194 PolarHBondContact O-N 3.08Å; D192-K194 VanDerWaalsContact O-N 3.14Å; D192-K194 VanDerWaalsContact OD1-C 3.28Å; D192-K194 VanDerWaalsContact OD1-CA 3.31Å; D192-K194 WeakPolarHBondContact OD1-CA 3.3Å; D192-K194 WeakPolarHBondContact OD1-CB 3.25Å; D192-K194 PolarHBondContact OD1-N 3.48Å; D192-G195 PolarHBondContact O-N 3.05Å; D192-G195 VanDerWaalsContact O-N 3.09Å; D192-G195 PolarHBondContact OD1-N 3.25Å; D192-N196 PolarHBondContact N-O 3.19Å; D192-N196 WeakPolarHBondContact OD1-CB 3.39Å; D192-N196 PolarHBondContact OD1-N 2.91Å; D192-N196 PolarHBondContact OD1-ND2 3.27Å; D192-N196 PolarHBondContact OD2-ND2 2.68Å
193N80.8Confident82.5Confident139 Ų13965.9 Ų65.974%0.74336%0.358SS*.THydrogen-bonded Turntrans-67.4-5.8175.9-71.8-8.8000114.1V176V176-N193 PolarHBondContact O-OD1 2.87Å
194K78Confident82.8Confident165 Ų16568.1 Ų68.172%0.71736%0.363SS*.THydrogen-bonded Turntrans-98.5-4.7175.2-57.8166.6-169.2162.60111.8D192D192-K194 PolarHBondContact O-N 3.08Å; D192-K194 VanDerWaalsContact O-N 3.14Å; D192-K194 VanDerWaalsContact OD1-C 3.28Å; D192-K194 VanDerWaalsContact OD1-CA 3.31Å; D192-K194 WeakPolarHBondContact OD1-CA 3.3Å; D192-K194 WeakPolarHBondContact OD1-CB 3.25Å; D192-K194 PolarHBondContact OD1-N 3.48Å
195G76.1Confident83.7Confident38 Ų3863.5 Ų63.539%0.39232%0.322SS..SBendtrans92.3-3.4179.900000115.2Q191 D192Q191-G195 PolarHBondContact NE2-O 3.23Å; D192-G195 PolarHBondContact O-N 3.05Å; D192-G195 VanDerWaalsContact O-N 3.09Å; D192-G195 PolarHBondContact OD1-N 3.25Å
196N80.5Confident84.5Confident87 Ų8765 Ų6547%0.46532%0.324SS..  trans-67144.4178-56.1-57.9000110.5L169 Q191 D192L169-N196 HydrophobicContact CD1-CB 3.76Å; Q191-N196 VanDerWaalsContact CA-O 3.23Å; Q191-N196 WeakPolarHBondContact CA-O 3.47Å; Q191-N196 WeakPolarHBondContact CG-O 3.42Å; D192-N196 PolarHBondContact N-O 3.19Å; D192-N196 WeakPolarHBondContact OD1-CB 3.39Å; D192-N196 PolarHBondContact OD1-N 2.91Å; D192-N196 PolarHBondContact OD1-ND2 3.27Å; D192-N196 PolarHBondContact OD2-ND2 2.68Å
197K87.6Confident84.7Confident131 Ų13167.9 Ų67.957%0.5734%0.337SS*.EExtended strand (participates in β ladder)trans-126.3141.1-178.1-63.9177.4-174.9175.30111I180 A190 Q191I180-K197 HydrophobicContact CD1-CD 3.76Å; I180-K197 HydrophobicContact CD1-CG 4.09Å; A190-K197 WeakPolarHBondContact O-CA 3.46Å; Q191-K197 HydrophobicContact CB-CG 4.04Å; Q191-K197 VanDerWaalsContact CD-CE 3.48Å; Q191-K197 HydrophobicContact CG-CG 3.81Å
198G86.1Confident83.5Confident3 Ų363.6 Ų63.63%0.03133%0.329CS..EExtended strand (participates in β ladder)trans-178.2173.4174.700000110.9G167 A190G167-G198 CarbonylContact O-C 3.38Å; G167-G198 WeakPolarHBondContact O-CA 3.47Å; A190-G198 PolarHBondContact N-O 2.73Å; A190-G198 PolarHBondContact O-N 2.89Å
199V87.4Confident81.3Confident41 Ų4169 Ų6925%0.24836%0.364CS..EExtended strand (participates in β ladder)trans-81.4149.1178-65.50000111.8G167 D168 L169 W187 W188G167-V199 PolarHBondContact O-N 2.72Å; D168-V199 WeakPolarHBondContact OD1-CG2 3.47Å; L169-V199 PolarHBondContact N-O 3.11Å; W187-V199 HydrophobicContact CB-CB 4.39Å; W187-V199 HydrophobicContact CE3-CB 4.27Å; W187-V199 HydrophobicContact CE3-CG2 3.94Å; W188-V199 WeakPolarHBondContact O-CA 3.41Å
200V85.1Confident78.9Confident1 Ų168.9 Ų68.91%0.00638%0.376CS..EExtended strand (participates in β ladder)trans-139.7149.9172.1-62.70000109.9F161 L169 V171 L177 W188 A190 K202 L205F161-V200 HydrophobicContact CD1-CB 4.5Å; F161-V200 HydrophobicContact CD1-CG1 4.16Å; F161-V200 HydrophobicContact CE1-CG1 4.47Å; L169-V200 HydrophobicContact CB-CG1 3.9Å; L169-V200 WeakPolarHBondContact O-CG1 3.34Å; V171-V200 HydrophobicContact CG1-CG1 4.24Å; V171-V200 HydrophobicContact CG2-CG1 4.14Å; L177-V200 HydrophobicContact CD1-CG1 4.47Å; L177-V200 HydrophobicContact CD1-CG2 4.3Å; W188-V200 PolarHBondContact N-O 2.83Å; W188-V200 PolarHBondContact O-N 2.95Å; A190-V200 HydrophobicContact CB-CG1 4.4Å; A190-V200 HydrophobicContact CB-CG2 3.79Å; V200-K202 PolarHBondContact O-N 3.43Å; V200-L205 HydrophobicContact CG2-CD1 3.81Å; V200-L205 HydrophobicContact CG2-CD2 4.22Å; V200-L205 HydrophobicContact CG2-CG 4.29Å
201P87.5Confident76.3Confident13 Ų1374.1 Ų74.18%0.08441%0.408CS..EExtended strand (participates in β ladder)trans-71.9132.1179.4-9.523000111.5F161 W187 T203 Y204F161-P201 HydrophobicContact CD2-CG 4.09Å; F161-P201 HydrophobicContact CE2-CG 4Å; F161-P201 HydrophobicContact CZ-CG 4.36Å; W187-P201 HydrophobicContact CE3-CG 4.24Å; W187-P201 HydrophobicContact CH2-CG 3.81Å; W187-P201 HydrophobicContact CZ2-CG 4.35Å; W187-P201 HydrophobicContact CZ3-CG 3.74Å; P201-T203 PolarHBondContact O-N 3.24Å; P201-T203 VanDerWaalsContact O-N 3.09Å; P201-Y204 HydrophobicContact CB-CD2 3.84Å; P201-Y204 HydrophobicContact CB-CE2 4.37Å; P201-Y204 HydrophobicContact CG-CD2 3.92Å; P201-Y204 HydrophobicContact CG-CE2 4.24Å; P201-Y204 PolarHBondContact O-N 3.23Å
202K85.9Confident73.5Confident115 Ų11579.7 Ų79.750%0.544%0.439SS..G310 helixtrans-49.3-36.8175.4175.5-170.8175.7-168.70113.1G186 W188 V200 Y204 L205G186-K202 WeakPolarHBondContact O-CB 3.22Å; G186-K202 PolarHBondContact O-N 2.97Å; W188-K202 HydrophobicContact CD2-CB 4.11Å; W188-K202 HydrophobicContact CD2-CG 4.28Å; W188-K202 HydrophobicContact CE3-CB 4.48Å; W188-K202 HydrophobicContact CE3-CG 4.38Å; W188-K202 HydrophobicContact CH2-CD 4.02Å; W188-K202 HydrophobicContact CH2-CG 3.79Å; W188-K202 HydrophobicContact CZ2-CB 4.29Å; W188-K202 HydrophobicContact CZ2-CD 3.53Å; W188-K202 HydrophobicContact CZ2-CG 3.66Å; W188-K202 HydrophobicContact CZ3-CG 4.14Å; V200-K202 PolarHBondContact O-N 3.43Å; K202-Y204 PolarHBondContact O-N 3.02Å; K202-L205 PolarHBondContact O-N 3.22Å; K202-L205 VanDerWaalsContact O-N 3.11Å
203T86.6Confident71Confident112 Ų11285.6 Ų85.669%0.68747%0.47SS*.G310 helixtrans-63.8-19.1-179.443.70000113.7P201P201-T203 PolarHBondContact O-N 3.24Å; P201-T203 VanDerWaalsContact O-N 3.09Å
204Y84Confident68.6Low88 Ų8887.6 Ų87.635%0.34548%0.475SS..G310 helixtrans-91.94.8177.9-73.2-117.6000112.3V157 L158 D160 F161 P201 K202V157-Y204 CarbonylContact C-O 3.58Å; V157-Y204 WeakPolarHBondContact CA-O 3.37Å; L158-Y204 PolarHBondContact N-O 3.48Å; D160-Y204 WeakPolarHBondContact O-CE1 3.37Å; F161-Y204 HydrophobicContact CB-CD1 3.95Å; F161-Y204 HydrophobicContact CB-CE1 4.26Å; P201-Y204 HydrophobicContact CB-CD2 3.84Å; P201-Y204 HydrophobicContact CB-CE2 4.37Å; P201-Y204 HydrophobicContact CG-CD2 3.92Å; P201-Y204 HydrophobicContact CG-CE2 4.24Å; P201-Y204 PolarHBondContact O-N 3.23Å; K202-Y204 PolarHBondContact O-N 3.02Å
205L82.8Confident66.3Low17 Ų1787.2 Ų87.29%0.08948%0.476CS..EExtended strand (participates in β ladder)trans-123141.6-172.5-57.8-179.9000113.4Y155 V157 L177 I179 W188 V200 K202Y155-L205 HydrophobicContact CD1-CB 3.91Å; Y155-L205 HydrophobicContact CG-CB 4.42Å; V157-L205 HydrophobicContact CG2-CD2 4.11Å; L177-L205 HydrophobicContact CD1-CD2 3.84Å; I179-L205 HydrophobicContact CD1-CD1 3.67Å; I179-L205 HydrophobicContact CG1-CD1 4.35Å; W188-L205 HydrophobicContact CE3-CD1 3.99Å; V200-L205 HydrophobicContact CG2-CD1 3.81Å; V200-L205 HydrophobicContact CG2-CD2 4.22Å; V200-L205 HydrophobicContact CG2-CG 4.29Å; K202-L205 PolarHBondContact O-N 3.22Å; K202-L205 VanDerWaalsContact O-N 3.11Å
206K85.4Confident63.9Low140 Ų14092.9 Ų92.961%0.60950%0.497SS*.EExtended strand (participates in β ladder)trans-126.6141.3168.7-176.8172.2-178.4176.80110.4Y155 K156 L158 G208Y155-K206 CarbonylContact C-O 3.59Å; Y155-K206 VanDerWaalsContact CA-O 3.25Å; Y155-K206 WeakPolarHBondContact CA-O 3.25Å; Y155-K206 VanDerWaalsContact CD1-C 3.46Å; K156-K206 PolarHBondContact N-O 2.98Å; K156-K206 PolarHBondContact O-N 3.4Å; L158-K206 HydrophobicContact CD1-CB 4.15Å; L158-K206 HydrophobicContact CD2-CB 3.77Å; L158-K206 HydrophobicContact CD2-CD 4.22Å; L158-K206 HydrophobicContact CG-CB 4.06Å; K206-G208 PolarHBondContact O-N 3.36Å
207V82.6Confident61.5Low78 Ų7896.9 Ų96.947%0.47351%0.513SS..EExtended strand (participates in β ladder)trans-57.3124.7177.2-177.80000109.3Y155Y155-V207 HydrophobicContact CD1-CG2 4.22Å; Y155-V207 HydrophobicContact CE1-CB 4.27Å; Y155-V207 HydrophobicContact CE1-CG2 3.47Å; Y155-V207 VanDerWaalsContact CE1-CG2 3.47Å
208G59.9Low58.6Low24 Ų2498.8 Ų98.825%0.24753%0.529CS..  trans-85.1124.9167.800000109.1I154 K206 G210I154-G208 PolarHBondContact O-N 3.32Å; K206-G208 PolarHBondContact O-N 3.36Å; G208-G210 PolarHBondContact O-N 3.28Å
209V42.6Very low55.8Low138 Ų138103 Ų10384%0.83656%0.559SS**  trans-71.8115168.1-179.30000106.8V211V209-V211 PolarHBondContact O-N 3.07Å
210G36.4Very low53.1Low52 Ų52106.8 Ų106.854%0.53658%0.578SS.*  trans-71.4125.617400000110.1G208G208-G210 PolarHBondContact O-N 3.28Å
211V32.6Very low50.5Low110 Ų110114.9 Ų114.967%0.66762%0.615SS**  trans-90.7123.3162.3-178.10000106.5V209 D213V209-V211 PolarHBondContact O-N 3.07Å; V211-D213 WeakPolarHBondContact CG1-OD2 3.4Å
212N29.5Very low47.8Very low161 Ų161120.5 Ų120.586%0.86165%0.645SS**  trans-96.3106.9164-7819.5000106.8
213D33.1Very low45.2Very low144 Ų144123.3 Ų123.377%0.7766%0.659SS**  trans-115.996.1165.9-75.4-44000107.9V211V211-D213 WeakPolarHBondContact CG1-OD2 3.4Å
214E29.9Very low42.5Very low181 Ų181125.2 Ų125.285%0.84667%0.665SS**  trans-139.7122.8159-75.6-169.8165.700108.6
215H30.4Very low39.9Very low158 Ų158124.4 Ų124.473%0.73167%0.673SS**  trans23.7131.4153.3-57.3-83.6000122.5
216D26.1Very low37.5Very low157 Ų157130 Ų13084%0.8470%0.703SS**  -158123.6110.6-79.7-31.2000104.8
217E30.7Very low34.9Very low171 Ų171131.8 Ų131.880%0.79971%0.713SS**  61.8108.567.8-72.8-165.1-167.200114.8
218D26.8Very low32.5Very low170 Ų170134.6 Ų134.691%0.90973%0.726SS**  trans-155.9140.1154-114.7-22.2000107.1
219S27.5Very low31.2Very low93 Ų93141.4 Ų141.465%0.6575%0.751SS**  trans-102.4-174.4-174.152.10000111.2
220D30.2Very low30.7Very low120 Ų120140.8 Ų140.864%0.64274%0.743SS**  cis-152.516619.2-78.8-73.4000110.6
221E30.5Very low30.6Very low170 Ų170146.2 Ų146.279%0.79475%0.754SS**  trans59.7149144.4-71162.5172.600119.4
222D29.7Very low30.7Very low132 Ų132147 Ų14771%0.70676%0.755SS**  cis-138.5166.819-78.8-61.1000113.6
223E31.9Very low30.9Very low173 Ų173147.6 Ų147.681%0.80875%0.752SS**  trans7.9150.6140.5-48.9178154.200119.8
224D30.1Very low31Very low152 Ų152147.5 Ų147.581%0.81375%0.752SS**  cis-163.9-1786.2-137.3-2.4000107.5
225S29.3Very low31.2Very low72 Ų72145 Ų14550%0.50375%0.745SS.*  cis-160.5175.7-0.458.80000110
226D31.4Very low31.3Very low135 Ų135144.8 Ų144.872%0.72275%0.749SS**  trans55.9130.3156.5-38.4-45.6000120
227E31.7Very low31.7Very low176 Ų176146.1 Ų146.182%0.82275%0.75SS**  cis96.6149.932.4-66.2-163.8150.900116.3
228D31.5Very low31.8Very low138 Ų138144.9 Ų144.974%0.73875%0.749SS**  trans69.6130.8178.5-53.3-14.4000118
229E34Very low32.1Very low166 Ų166142.2 Ų142.278%0.77674%0.735SS**  cis72.8135.149.3-63.1-176-179.200112.5
230D32.1Very low32.2Very low125 Ų125145.8 Ų145.867%0.66874%0.741SS**  cis-165-179-6.1-111.4-18.2000110.5
231E34Very low32.1Very low166 Ų166145.1 Ų145.178%0.77674%0.741SS**  trans39.7149145.9-66.8178173.900121.8
232D33.5Very low32Very low127 Ų127146.2 Ų146.268%0.67975%0.746SS**  cis-170.8179.8-9.9-115-19000109.9
233E35.2Very low31.9Very low173 Ų173148.5 Ų148.581%0.80875%0.753SS**  trans46.4147.3152.5-67175171.900120.1
234D34.5Very low31.6Very low143 Ų143145.3 Ų145.377%0.76575%0.749SS**  cis-165.4176.43.6-130.35.2000105.5
235D34.7Very low31.5Very low129 Ų129146.6 Ų146.669%0.6975%0.751SS**  cis-161.6-152.8-0.5-172.62.1000106.1
236D32.7Very low31.4Very low152 Ų152152.6 Ų152.681%0.81377%0.771SS**  trans87.7103.5162.3-77.1-22000120
237E33.3Very low31.1Very low185 Ų185155.5 Ų155.586%0.86478%0.78SS**  trans-60.7179.5166.7-46.4168.6134.100113.4
238D32.8Very low31Very low145 Ų145156.1 Ų156.178%0.77578%0.783SS**  cis-165.2169.28-154.615.2000106.6
239D32.7Very low30.6Very low115 Ų115159 Ų15962%0.61579%0.792SS**  cis-152.3176.7-3.2-178.118.4000107.6
240E30Very low30.2Very low168 Ų168159.9 Ų159.979%0.78580%0.796SS**  trans135.676.7137.2-74.2-151.8156.100117.2
241V29.5Very low29.9Very low106 Ų106162 Ų16264%0.64281%0.807SS**  trans43.1119132.4-124.50000121.2
242Q28.4Very low29.6Very low192 Ų192162.7 Ų162.790%0.89781%0.81SS**  -173.8136.6101.4-102.616166.700115
243Q26.4Very low29.4Very low180 Ų180163.2 Ų163.284%0.84182%0.818SS**  trans-111.8146.9174.5-66.4172.4-44.100111.2
244S26.4Very low29Very low106 Ų106163.3 Ų163.374%0.74182%0.818SS**  trans179.494.6143.258.40000106.3
245E28.5Very low28.7Very low180 Ų180164.9 Ų164.984%0.84183%0.827SS**  71.5131.585.3-70.1-178.3147.300113.2
246Q25.3Very low28.3Very low197 Ų197167.8 Ų167.892%0.92184%0.836SS**  trans-106.1132.9174.9-61.1171.5-71.700107.4
247E27Very low28.3Very low196 Ų196165.7 Ų165.792%0.91684%0.84SS**  trans-125.4148.1162.3-70.7-168.4133.300109.2
248E27.6Very low27.9Very low189 Ų189164.9 Ų164.988%0.88384%0.841SS**  trans-99.2134.7-177.6-59.6172.5137.100109.1
249E24.5Very low27.9Very low199 Ų199165.4 Ų165.493%0.9384%0.844SS**  trans-126.7111.1158.6-75.5-167.6142.500108.5
250E26.1Very low27.9Very low185 Ų185163 Ų16386%0.86485%0.846SS**  trans-78.7148.6163.1-59.5-178.112700109.1
251D24.9Very low27.9Very low169 Ų169160.6 Ų160.690%0.90484%0.839SS**  trans-149.8113162.6-136.5-3.8000109.1
252E27.7Very low28Very low180 Ų180165.8 Ų165.884%0.84185%0.853SS**  trans-85.5142.3-178.7-61.8-174.7120.400111.3
253V29.3Very low28.5Very low138 Ų138159 Ų15984%0.83683%0.827SS**  trans-139.889.4156.9-169.60000111
254E27.3Very low29.2Very low176 Ų176158.2 Ų158.282%0.82282%0.82SS**  trans32.7118.7141.5-57.3-176.9132.200120.2
255D27Very low29.9Very low175 Ų175156.4 Ų156.494%0.93681%0.812SS**  trans-74.2114.6158-85.3-51.5000110.8
256E26.2Very low31Very low191 Ų191149.8 Ų149.889%0.89379%0.786SS**  trans-99129.8155.7-80.3-154.5136.900110.8
257A32.2Very low32.4Very low108 Ų108140.6 Ų140.689%0.89374%0.743SS**  trans-90.4123.5179.900000112
258D26.7Very low33.6Very low167 Ų167136.8 Ų136.889%0.89372%0.72SS**  trans-129.3147.2161.2-170.423.3000109.9
259D32.4Very low34.8Very low157 Ų157131.2 Ų131.284%0.8470%0.702SS**  trans-94.4157-161.7-166.912.6000113.3
260G32.3Very low36.1Very low63 Ų63122.6 Ų122.665%0.64966%0.663SS**  trans89.556.1153.800000118.5
261N29.7Very low37.2Very low119 Ų119114.3 Ų114.364%0.63663%0.625SS**  trans-152.5105.1143-150.2-39.9000115.2S263N261-S263 VanDerWaalsContact C-N 3.25Å; N261-S263 PolarHBondContact O-N 3.06Å; N261-S263 WeakPolarHBondContact OD1-CB 3.22Å; N261-S263 PolarHBondContact OD1-N 3.44Å; N261-S263 PolarHBondContact OD1-OG 2.99Å
262K32.2Very low38.4Very low214 Ų214113.6 Ų113.693%0.9361%0.61SS**THydrogen-bonded Turntrans-74.31.9-179.9-87.5-176.1174.4177.80115.7
263S37.7Very low39.6Very low50 Ų50109.1 Ų109.135%0.3559%0.587SS.*THydrogen-bonded Turntrans-78.8-30.4-174.758.50000115.6N261 A265N261-S263 VanDerWaalsContact C-N 3.25Å; N261-S263 PolarHBondContact O-N 3.06Å; N261-S263 WeakPolarHBondContact OD1-CB 3.22Å; N261-S263 PolarHBondContact OD1-N 3.44Å; N261-S263 PolarHBondContact OD1-OG 2.99Å; S263-A265 PolarHBondContact O-N 3.2Å
264K41Very low40.3Very low163 Ų163103.6 Ų103.671%0.70956%0.557SS**THydrogen-bonded Turntrans-58.5-20.7-170-69.9-178.4179.7172.40115.8
265A41.2Very low41Very low69 Ų6999.5 Ų99.557%0.5754%0.54SS*.THydrogen-bonded Turntrans-80.9-42.9-16700000114.9S263 W268 S269S263-A265 PolarHBondContact O-N 3.2Å; A265-W268 PolarHBondContact O-N 3.29Å; A265-S269 PolarHBondContact O-N 2.74Å; A265-S269 VanDerWaalsContact O-N 3.09Å; A265-S269 PolarHBondContact O-OG 3.43Å
266S51.8Low41.6Very low40 Ų4096.5 Ų96.528%0.2853%0.528SS..Hα-helixtrans-54.4-70.4-166.251.60000113.3W268 S269 T270 R309S266-W268 PolarHBondContact O-N 3.45Å; S266-W268 VanDerWaalsContact O-N 3.08Å; S266-S269 PolarHBondContact O-N 2.82Å; S266-S269 PolarHBondContact O-OG 3.19Å; S266-T270 PolarHBondContact O-N 3.19Å; S266-T270 PolarHBondContact O-OG1 3.44Å; S266-R309 PolarHBondContact OG-NH1 2.6Å; S266-R309 VanDerWaalsContact OG-NH1 3.12Å
267N55.4Low42.5Very low4 Ų492.4 Ų92.42%0.02151%0.509CS..Hα-helixtrans-54.6-35.6-175.7-48.923.4000112.8V271 R309 Y310N267-V271 WeakPolarHBondContact O-CB 3.47Å; N267-V271 WeakPolarHBondContact O-CG2 3.23Å; N267-V271 PolarHBondContact O-N 3.13Å; N267-R309 PolarHBondContact OD1-NH1 3.04Å; N267-Y310 VanDerWaalsContact CG-OH 3.3Å; N267-Y310 PolarHBondContact ND2-OH 2.82Å; N267-Y310 PolarHBondContact OD1-OH 3.43Å
268W51.4Low43.1Very low117 Ų11794.6 Ų94.644%0.44350%0.504SS..Hα-helixtrans-73.7-34-178.1-172.6-118.2000112.8A265 S266 V271 R272 Y483A265-W268 PolarHBondContact O-N 3.29Å; S266-W268 PolarHBondContact O-N 3.45Å; S266-W268 VanDerWaalsContact O-N 3.08Å; W268-V271 HydrophobicContact CE3-CG1 4.35Å; W268-V271 HydrophobicContact CZ3-CG1 4.29Å; W268-V271 PolarHBondContact O-N 3.27Å; W268-R272 HydrophobicContact CZ2-CG 4.39Å; W268-R272 WeakPolarHBondContact O-CB 3.3Å; W268-R272 PolarHBondContact O-N 3.06Å; W268-Y483 HydrophobicContact CZ3-CG 4.34Å
269S53Low44.4Very low72 Ų7288.1 Ų88.150%0.50347%0.469SS..Hα-helixtrans-66-43.4172.965.30000111.9A265 S266 V271 R272 K273A265-S269 PolarHBondContact O-N 2.74Å; A265-S269 VanDerWaalsContact O-N 3.09Å; A265-S269 PolarHBondContact O-OG 3.43Å; S266-S269 PolarHBondContact O-N 2.82Å; S266-S269 PolarHBondContact O-OG 3.19Å; S269-V271 PolarHBondContact O-N 3.39Å; S269-R272 PolarHBondContact O-N 2.98Å; S269-K273 WeakPolarHBondContact O-CB 3.42Å; S269-K273 PolarHBondContact O-N 3.14Å
270T52.7Low45.6Very low18 Ų1883.7 Ų83.711%0.1145%0.448CS..Hα-helixtrans-57.2-48.4172.9-42.20000111.2S266 A274 L302 E305 E306S266-T270 PolarHBondContact O-N 3.19Å; S266-T270 PolarHBondContact O-OG1 3.44Å; T270-A274 WeakPolarHBondContact O-CB 3.13Å; T270-A274 PolarHBondContact O-N 3.29Å; T270-A274 VanDerWaalsContact O-N 3.11Å; T270-L302 HydrophobicContact CG2-CD2 4.24Å; T270-E305 HydrophobicContact CG2-CB 4.15Å; T270-E306 PolarHBondContact OG1-OE1 2.99Å
271V48.8Very low47Very low11 Ų1181 Ų817%0.06742%0.419CS..Hα-helixtrans-66.9-42.2179.61690000112.7N267 W268 S269 A274 L275 T298 Y483N267-V271 WeakPolarHBondContact O-CB 3.47Å; N267-V271 WeakPolarHBondContact O-CG2 3.23Å; N267-V271 PolarHBondContact O-N 3.13Å; W268-V271 HydrophobicContact CE3-CG1 4.35Å; W268-V271 HydrophobicContact CZ3-CG1 4.29Å; W268-V271 PolarHBondContact O-N 3.27Å; S269-V271 PolarHBondContact O-N 3.39Å; V271-A274 PolarHBondContact O-N 3Å; V271-L275 HydrophobicContact CG1-CD1 4.15Å; V271-L275 WeakPolarHBondContact O-CG 3.48Å; V271-L275 PolarHBondContact O-N 2.92Å; V271-T298 HydrophobicContact CG2-CG2 4.36Å; V271-Y483 HydrophobicContact CB-CD2 4.37Å; V271-Y483 HydrophobicContact CB-CE2 4.44Å; V271-Y483 HydrophobicContact CG1-CD2 3.62Å; V271-Y483 HydrophobicContact CG1-CE2 4.17Å; V271-Y483 HydrophobicContact CG1-CG 4.24Å; V271-Y483 HydrophobicContact CG2-CD2 3.83Å; V271-Y483 HydrophobicContact CG2-CE2 3.47Å; V271-Y483 VanDerWaalsContact CG2-CE2 3.47Å
272R50.8Low48.5Very low153 Ų15378.9 Ų78.958%0.57741%0.408SS*.Hα-helixtrans-62.1-47.7176.2-88.4-170.8170.7175.20.2111.7W268 S269 A274 L275 T276W268-R272 HydrophobicContact CZ2-CG 4.39Å; W268-R272 WeakPolarHBondContact O-CB 3.3Å; W268-R272 PolarHBondContact O-N 3.06Å; S269-R272 PolarHBondContact O-N 2.98Å; R272-A274 VanDerWaalsContact C-N 3.26Å; R272-A274 PolarHBondContact O-N 3.07Å; R272-L275 WeakPolarHBondContact O-CA 3.45Å; R272-L275 WeakPolarHBondContact O-CB 3.42Å; R272-L275 PolarHBondContact O-N 3.21Å; R272-T276 PolarHBondContact O-N 2.61Å; R272-T276 PolarHBondContact O-OG1 3.35Å
273K52.1Low49.9Very low86 Ų8672 Ų7237%0.37438%0.383SS..Hα-helixtrans-55.5-44.5177.1179.3-170157.9-146.30111S269 L275 T276 E277 E305S269-K273 WeakPolarHBondContact O-CB 3.42Å; S269-K273 PolarHBondContact O-N 3.14Å; K273-L275 PolarHBondContact O-N 3.45Å; K273-T276 WeakPolarHBondContact CA-OG1 3.27Å; K273-T276 PolarHBondContact O-N 3.07Å; K273-T276 VanDerWaalsContact O-N 3.07Å; K273-T276 PolarHBondContact O-OG1 2.89Å; K273-T276 VanDerWaalsContact O-OG1 3.05Å; K273-E277 WeakPolarHBondContact CE-OE1 3.44Å; K273-E277 HydrophobicContact CG-CG 4.4Å; K273-E277 PolarHBondContact O-N 3.19Å; K273-E277 VanDerWaalsContact O-N 3.09Å; K273-E305 IonicContact NZ-OE2 2.69Å; K273-E305 PolarHBondContact NZ-OE2 2.88Å
274A44.4Very low51.2Low23 Ų2369.9 Ų69.919%0.1937%0.368CS..Hα-helixtrans-67.5-7176.300000115.7T270 V271 R272 K301T270-A274 WeakPolarHBondContact O-CB 3.13Å; T270-A274 PolarHBondContact O-N 3.29Å; T270-A274 VanDerWaalsContact O-N 3.11Å; V271-A274 PolarHBondContact O-N 3Å; R272-A274 VanDerWaalsContact C-N 3.26Å; R272-A274 PolarHBondContact O-N 3.07Å; A274-K301 HydrophobicContact CB-CD 3.55Å
275L41.8Very low52.5Low89 Ų8964.3 Ų64.347%0.46635%0.35SS..Hα-helixtrans-105.6-10.1172.1-70165.4000113V271 R272 K273V271-L275 HydrophobicContact CG1-CD1 4.15Å; V271-L275 WeakPolarHBondContact O-CG 3.48Å; V271-L275 PolarHBondContact O-N 2.92Å; R272-L275 WeakPolarHBondContact O-CA 3.45Å; R272-L275 WeakPolarHBondContact O-CB 3.42Å; R272-L275 PolarHBondContact O-N 3.21Å; K273-L275 PolarHBondContact O-N 3.45Å
276T40.8Very low53.4Low112 Ų11265.5 Ų65.569%0.68736%0.36SS*.Hα-helixtrans-110.8-20.3-177.152.90000114.4R272 K273R272-T276 PolarHBondContact O-N 2.61Å; R272-T276 PolarHBondContact O-OG1 3.35Å; K273-T276 WeakPolarHBondContact CA-OG1 3.27Å; K273-T276 PolarHBondContact O-N 3.07Å; K273-T276 VanDerWaalsContact O-N 3.07Å; K273-T276 PolarHBondContact O-OG1 2.89Å; K273-T276 VanDerWaalsContact O-OG1 3.05Å
277E43.7Very low54Low105 Ų10569.8 Ų69.849%0.49138%0.377SS..SBendtrans-80.7128.7170.5-69177174.400109.4K273 D279K273-E277 WeakPolarHBondContact CE-OE1 3.44Å; K273-E277 HydrophobicContact CG-CG 4.4Å; K273-E277 PolarHBondContact O-N 3.19Å; K273-E277 VanDerWaalsContact O-N 3.09Å; E277-D279 PolarHBondContact O-N 3.08Å
278I44.7Very low54.6Low155 Ų15572.5 Ų72.580%0.79541%0.406SS*.  trans-65.1107175.1-59.2172.1000107.9
279D55.5Low55.7Low31 Ų3167.3 Ų67.317%0.16639%0.387CS..  trans-88.7156.5-171-160.3-44.7000110.3E277 T281 D282 P296 K301E277-D279 PolarHBondContact O-N 3.08Å; D279-T281 PolarHBondContact O-N 3.12Å; D279-T281 PolarHBondContact OD1-N 3.18Å; D279-D282 PolarHBondContact N-OD2 3.18Å; D279-D282 WeakPolarHBondContact O-CB 3.2Å; D279-D282 PolarHBondContact O-N 2.95Å; D279-P296 HydrophobicContact CB-CG 4.18Å; D279-P296 WeakPolarHBondContact OD2-CG 3.33Å; D279-K301 IonicContact OD2-NZ 2.63Å; D279-K301 PolarHBondContact OD2-NZ 3.34Å
280T57.6Low57.1Low64 Ų6464.4 Ų64.439%0.39337%0.366SS..Hα-helixtrans-48.1-28.3167.661.90000113.1D282 L284T280-D282 VanDerWaalsContact C-N 3.31Å; T280-D282 PolarHBondContact O-N 3.48Å; T280-L284 WeakPolarHBondContact O-CG 3.33Å; T280-L284 PolarHBondContact O-N 2.95Å
281T60.2Low58.5Low6 Ų665 Ų654%0.03737%0.371CS..Hα-helixtrans-68.3-26176.660.10000113.9D279 L284 S285 P296 L451D279-T281 PolarHBondContact O-N 3.12Å; D279-T281 PolarHBondContact OD1-N 3.18Å; T281-L284 PolarHBondContact O-N 3.4Å; T281-S285 VanDerWaalsContact O-CB 3.32Å; T281-S285 WeakPolarHBondContact O-CB 3.41Å; T281-S285 PolarHBondContact O-N 3Å; T281-S285 PolarHBondContact O-OG 3.4Å; T281-P296 HydrophobicContact CG2-CB 4.46Å; T281-P296 HydrophobicContact CG2-CG 3.8Å; T281-P296 WeakPolarHBondContact OG1-CG 3.41Å; T281-L451 HydrophobicContact CG2-CD2 3.57Å
282D61.7Low60Low75 Ų7568.2 Ų68.240%0.40139%0.393SS..Hα-helixtrans-79-40.4-174.5-55.3-25.1000109.9D279 T280 L284 S285 A286D279-D282 PolarHBondContact N-OD2 3.18Å; D279-D282 WeakPolarHBondContact O-CB 3.2Å; D279-D282 PolarHBondContact O-N 2.95Å; T280-D282 VanDerWaalsContact C-N 3.31Å; T280-D282 PolarHBondContact O-N 3.48Å; D282-L284 VanDerWaalsContact C-N 3.34Å; D282-L284 PolarHBondContact O-N 2.95Å; D282-S285 PolarHBondContact O-N 3.26Å; D282-A286 WeakPolarHBondContact O-CB 3.09Å; D282-A286 PolarHBondContact O-N 3.45Å
283V62.6Low61.5Low69 Ų6961 Ų6142%0.41837%0.366SS..Hα-helixtrans-58.4-46.2168.3-178.70000110.7S285 A286 M287V283-S285 VanDerWaalsContact C-N 3.31Å; V283-S285 PolarHBondContact O-N 3.35Å; V283-A286 PolarHBondContact O-N 3.21Å; V283-M287 HydrophobicContact CG1-SD 4.19Å; V283-M287 WeakPolarHBondContact O-CB 3.5Å; V283-M287 VanDerWaalsContact O-CG 3.25Å; V283-M287 WeakPolarHBondContact O-CG 3.23Å; V283-M287 PolarHBondContact O-N 2.8Å
284L64.4Low63.3Low5 Ų557 Ų573%0.02635%0.349CS..Hα-helixtrans-68.6-29.3178.7-70171000112.8T280 T281 D282 G288 A289 I290 V365 F440 R442T280-L284 WeakPolarHBondContact O-CG 3.33Å; T280-L284 PolarHBondContact O-N 2.95Å; T281-L284 PolarHBondContact O-N 3.4Å; D282-L284 VanDerWaalsContact C-N 3.34Å; D282-L284 PolarHBondContact O-N 2.95Å; L284-G288 PolarHBondContact O-N 3.02Å; L284-A289 HydrophobicContact CD2-CB 4.3Å; L284-A289 WeakPolarHBondContact O-CA 3.23Å; L284-A289 WeakPolarHBondContact O-CB 3.47Å; L284-A289 PolarHBondContact O-N 3.38Å; L284-I290 HydrophobicContact CB-CD1 3.38Å; L284-I290 HydrophobicContact CB-CG1 3.87Å; L284-I290 HydrophobicContact CD1-CD1 3.97Å; L284-I290 HydrophobicContact CG-CD1 4.32Å; L284-V365 HydrophobicContact CD2-CG2 4.31Å; L284-F440 HydrophobicContact CD1-CE2 3.94Å; L284-F440 HydrophobicContact CD1-CZ 4.04Å; L284-R442 HydrophobicContact CD2-CG 4.49Å
285S68.8Low65.5Low47 Ų4759 Ų5933%0.32935%0.352SS..Hα-helixtrans-73.6-42.9173.8-60.10000111.6T281 D282 V283 M287 G288T281-S285 VanDerWaalsContact O-CB 3.32Å; T281-S285 WeakPolarHBondContact O-CB 3.41Å; T281-S285 PolarHBondContact O-N 3Å; T281-S285 PolarHBondContact O-OG 3.4Å; D282-S285 PolarHBondContact O-N 3.26Å; V283-S285 VanDerWaalsContact C-N 3.31Å; V283-S285 PolarHBondContact O-N 3.35Å; S285-M287 VanDerWaalsContact C-N 3.29Å; S285-M287 PolarHBondContact O-N 3.06Å; S285-G288 WeakPolarHBondContact O-CA 2.97Å; S285-G288 PolarHBondContact O-N 2.94Å
286A59.7Low67.8Low94 Ų9455.7 Ų55.778%0.77734%0.335SS*.Hα-helixtrans-62.7-34.4173.500000112.5D282 V283 G288D282-A286 WeakPolarHBondContact O-CB 3.09Å; D282-A286 PolarHBondContact O-N 3.45Å; V283-A286 PolarHBondContact O-N 3.21Å; A286-G288 PolarHBondContact O-N 2.96Å
287M64.1Low70.3Confident130 Ų13050.4 Ų50.464%0.6430%0.303SS*.THydrogen-bonded Turntrans-73.8-1.3171-69.3179.774.400114V283 S285 A289V283-M287 HydrophobicContact CG1-SD 4.19Å; V283-M287 WeakPolarHBondContact O-CB 3.5Å; V283-M287 VanDerWaalsContact O-CG 3.25Å; V283-M287 WeakPolarHBondContact O-CG 3.23Å; V283-M287 PolarHBondContact O-N 2.8Å; S285-M287 VanDerWaalsContact C-N 3.29Å; S285-M287 PolarHBondContact O-N 3.06Å; M287-A289 PolarHBondContact O-N 3.26Å
288G68.1Low72.7Confident61 Ų6146 Ų4663%0.62928%0.283SS*.THydrogen-bonded Turntrans66.813.3-176.400000114.5L284 S285 A286 I290L284-G288 PolarHBondContact O-N 3.02Å; S285-G288 WeakPolarHBondContact O-CA 2.97Å; S285-G288 PolarHBondContact O-N 2.94Å; A286-G288 PolarHBondContact O-N 2.96Å; G288-I290 VanDerWaalsContact C-N 3.27Å; G288-I290 PolarHBondContact O-N 2.95Å
289A74.4Confident75Confident7 Ų738.6 Ų38.66%0.05825%0.245CC..  trans-80.3-6.9-17900000113L284 M287 G362 V363L284-A289 HydrophobicContact CD2-CB 4.3Å; L284-A289 WeakPolarHBondContact O-CA 3.23Å; L284-A289 WeakPolarHBondContact O-CB 3.47Å; L284-A289 PolarHBondContact O-N 3.38Å; M287-A289 PolarHBondContact O-N 3.26Å; A289-G362 WeakPolarHBondContact O-CA 3.2Å; A289-G362 PolarHBondContact O-N 2.85Å; A289-V363 WeakPolarHBondContact CB-O 3.48Å
290I81.8Confident76.8Confident12 Ų1238.3 Ų38.36%0.06225%0.245CC..SBendtrans-136.3138.8-177.7-61.7179.9000109.9L284 G288 F294 L451L284-I290 HydrophobicContact CB-CD1 3.38Å; L284-I290 HydrophobicContact CB-CG1 3.87Å; L284-I290 HydrophobicContact CD1-CD1 3.97Å; L284-I290 HydrophobicContact CG-CD1 4.32Å; G288-I290 VanDerWaalsContact C-N 3.27Å; G288-I290 PolarHBondContact O-N 2.95Å; I290-F294 HydrophobicContact CG2-CB 3.48Å; I290-F294 VanDerWaalsContact CG2-CB 3.48Å; I290-F294 HydrophobicContact CG2-CD2 3.76Å; I290-F294 HydrophobicContact CG2-CG 3.9Å; I290-L451 HydrophobicContact CD1-CD1 3.67Å; I290-L451 HydrophobicContact CD1-CD2 3.86Å; I290-L451 HydrophobicContact CD1-CG 4.4Å; I290-L451 HydrophobicContact CG1-CD1 4.22Å
291P82.7Confident78.4Confident31 Ų3137.2 Ų37.220%0.20124%0.235CC..  trans-62.4140.1171.9-22.134000113G293 F294 P359P291-G293 PolarHBondContact O-N 2.95Å; P291-F294 HydrophobicContact CB-CD1 3.97Å; P291-F294 HydrophobicContact CB-CE1 4.07Å; P291-F294 HydrophobicContact CB-CG 4.44Å; P291-F294 HydrophobicContact CG-CD1 4.19Å; P291-F294 HydrophobicContact CG-CE1 3.94Å; P291-F294 HydrophobicContact CG-CE2 4.27Å; P291-F294 HydrophobicContact CG-CG 4.49Å; P291-F294 HydrophobicContact CG-CZ 3.98Å; P291-F294 WeakPolarHBondContact O-CB 3.37Å; P291-F294 PolarHBondContact O-N 3.48Å; P291-P359 HydrophobicContact CB-CB 4.4Å; P291-P359 HydrophobicContact CG-CB 3.87Å
292S80.6Confident79.9Confident78 Ų7837 Ų3755%0.54523%0.234SC..THydrogen-bonded Turntrans-56.4-24.4-172.457.40000116.3R295S292-R295 PolarHBondContact O-NH1 3.3Å; S292-R295 VanDerWaalsContact O-NH1 3.11Å
293G82.7Confident81.2Confident0 Ų035.3 Ų35.30%022%0.224CC..THydrogen-bonded Turntrans-90.26.6177.600000115.3P291 G479 G480 M488P291-G293 PolarHBondContact O-N 2.95Å; G293-G479 WeakPolarHBondContact O-CA 3.45Å; G293-G480 PolarHBondContact O-N 3.43Å; G293-M488 VanDerWaalsContact CA-O 3.23Å; G293-M488 WeakPolarHBondContact CA-O 3.25Å
294F89.8Confident82.4Confident3 Ų335.9 Ų35.91%0.01324%0.236CC..  trans-87.7159.4173.1-75.624.8000110.7I290 P291 P359 P361 S452 C453 L489I290-F294 HydrophobicContact CG2-CB 3.48Å; I290-F294 VanDerWaalsContact CG2-CB 3.48Å; I290-F294 HydrophobicContact CG2-CD2 3.76Å; I290-F294 HydrophobicContact CG2-CG 3.9Å; P291-F294 HydrophobicContact CB-CD1 3.97Å; P291-F294 HydrophobicContact CB-CE1 4.07Å; P291-F294 HydrophobicContact CB-CG 4.44Å; P291-F294 HydrophobicContact CG-CD1 4.19Å; P291-F294 HydrophobicContact CG-CE1 3.94Å; P291-F294 HydrophobicContact CG-CE2 4.27Å; P291-F294 HydrophobicContact CG-CG 4.49Å; P291-F294 HydrophobicContact CG-CZ 3.98Å; P291-F294 WeakPolarHBondContact O-CB 3.37Å; P291-F294 PolarHBondContact O-N 3.48Å; F294-P359 HydrophobicContact CE1-CB 3.79Å; F294-P359 HydrophobicContact CE1-CG 4.06Å; F294-P359 HydrophobicContact CZ-CB 3.83Å; F294-P361 HydrophobicContact CE2-CG 4.34Å; F294-S452 VanDerWaalsContact CA-O 3.3Å; F294-S452 WeakPolarHBondContact CA-O 3.29Å; F294-S452 VanDerWaalsContact CB-O 3.29Å; F294-S452 WeakPolarHBondContact CB-O 3.49Å; F294-S452 WeakPolarHBondContact CG-O 3.42Å; F294-C453 HydrophobicContact CE1-CB 3.93Å; F294-C453 HydrophobicContact CE2-CB 4Å; F294-C453 WeakPolarHBondContact CE2-SG 3.35Å; F294-C453 HydrophobicContact CZ-CB 3.59Å; F294-C453 VanDerWaalsContact CZ-SG 3.52Å; F294-L489 HydrophobicContact CD1-CD2 4.36Å; F294-L489 HydrophobicContact CE1-CD2 4.38Å
295R90.6Very high83.3Confident66 Ų6639.7 Ų39.725%0.24925%0.254CS..EExtended strand (participates in β ladder)trans-145.9168178.4-68.9-64.5-177.8-954.6110.2S292 L451 S452 T481 E484S292-R295 PolarHBondContact O-NH1 3.3Å; S292-R295 VanDerWaalsContact O-NH1 3.11Å; R295-L451 WeakPolarHBondContact O-CD2 3.44Å; R295-S452 PolarHBondContact N-O 3.36Å; R295-S452 WeakPolarHBondContact O-CB 3.43Å; R295-S452 PolarHBondContact O-N 3.2Å; R295-T481 HydrophobicContact CB-CG2 4.01Å; R295-T481 HydrophobicContact CG-CG2 4Å; R295-E484 IonicContact CZ-OE1 2.68Å; R295-E484 IonicContact CZ-OE2 3.13Å; R295-E484 IonicContact NE-OE1 3.38Å; R295-E484 PolarHBondContact NE-OE1 3.47Å; R295-E484 IonicContact NE-OE2 2.73Å; R295-E484 PolarHBondContact NE-OE2 3.18Å; R295-E484 IonicContact NH2-OE1 3.44Å; R295-E484 PolarHBondContact NH2-OE1 2.75Å; R295-E484 IonicContact NH2-OE2 2.77Å
296P90.5Very high83.9Confident19 Ų1939.1 Ų39.112%0.12325%0.246CC..EExtended strand (participates in β ladder)trans-52.5140159.9-21.631.8000111D279 T281 T298 K301D279-P296 HydrophobicContact CB-CG 4.18Å; D279-P296 WeakPolarHBondContact OD2-CG 3.33Å; T281-P296 HydrophobicContact CG2-CB 4.46Å; T281-P296 HydrophobicContact CG2-CG 3.8Å; T281-P296 WeakPolarHBondContact OG1-CG 3.41Å; P296-T298 PolarHBondContact O-N 3.02Å; P296-K301 HydrophobicContact CB-CD 4.46Å
297S92.9Very high84.6Confident1 Ų136 Ų361%0.00722%0.224CC..  trans-67.7117.2-178.7169.70000111.2S300 K301 R373 E435 D450S297-S300 WeakPolarHBondContact O-CB 3.3Å; S297-S300 PolarHBondContact O-N 3.42Å; S297-S300 VanDerWaalsContact O-N 3.12Å; S297-S300 WeakPolarHBondContact OG-CB 3.45Å; S297-S300 PolarHBondContact OG-N 2.62Å; S297-K301 PolarHBondContact O-N 3.35Å; S297-R373 PolarHBondContact OG-NH1 2.76Å; S297-E435 WeakPolarHBondContact CA-OE1 3.08Å; S297-E435 PolarHBondContact OG-OE2 3.01Å; S297-D450 PolarHBondContact N-O 3.25Å
298T92.9Very high85.5Confident12 Ų1234.3 Ų34.37%0.07421%0.214CC..Hα-helixtrans-67.1-43.3-175-57.60000110.9V271 P296 S300 K301 L302 E435 T481 Y483V271-T298 HydrophobicContact CG2-CG2 4.36Å; P296-T298 PolarHBondContact O-N 3.02Å; T298-S300 PolarHBondContact O-N 3.38Å; T298-K301 PolarHBondContact O-N 2.9Å; T298-L302 PolarHBondContact O-N 2.84Å; T298-L302 VanDerWaalsContact O-N 3.15Å; T298-E435 PolarHBondContact N-OE1 2.92Å; T298-E435 PolarHBondContact N-OE2 2.73Å; T298-E435 VanDerWaalsContact N-OE2 3.16Å; T298-T481 WeakPolarHBondContact OG1-CB 3.19Å; T298-T481 WeakPolarHBondContact OG1-CG2 3.49Å; T298-Y483 HydrophobicContact CG2-CD2 4.16Å; T298-Y483 HydrophobicContact CG2-CE2 3.66Å
299L94.4Very high86.5Confident0 Ų035.8 Ų35.80%020%0.201CC..Hα-helixtrans-73.1-17.6176.1-60.2-174.7000112.1L302 L303 R373 V382 I386 L433 E435L299-L302 HydrophobicContact CD2-CD1 4.19Å; L299-L303 WeakPolarHBondContact O-CG 2.98Å; L299-L303 PolarHBondContact O-N 3.25Å; L299-R373 HydrophobicContact CB-CB 3.84Å; L299-R373 HydrophobicContact CB-CG 4.37Å; L299-R373 HydrophobicContact CD1-CB 3.71Å; L299-R373 HydrophobicContact CG-CB 4.4Å; L299-V382 HydrophobicContact CD2-CG2 3.91Å; L299-I386 HydrophobicContact CB-CD1 4.09Å; L299-I386 HydrophobicContact CB-CG2 4.08Å; L299-I386 HydrophobicContact CD1-CG2 4.36Å; L299-I386 HydrophobicContact CD2-CD1 3.93Å; L299-I386 HydrophobicContact CD2-CG1 4.34Å; L299-L433 HydrophobicContact CD1-CD2 4.43Å; L299-L433 HydrophobicContact CD2-CD2 4.28Å; L299-E435 WeakPolarHBondContact CB-OE2 3.36Å; L299-E435 HydrophobicContact CD1-CB 3.89Å; L299-E435 HydrophobicContact CG-CB 4.23Å; L299-E435 PolarHBondContact N-OE2 2.89Å
300S92.4Very high87.4Confident24 Ų2435.5 Ų35.517%0.16820%0.198CC..Hα-helixtrans-76.6-42.5170.1-154.70000112.4S297 T298 L303 A304 R373S297-S300 WeakPolarHBondContact O-CB 3.3Å; S297-S300 PolarHBondContact O-N 3.42Å; S297-S300 VanDerWaalsContact O-N 3.12Å; S297-S300 WeakPolarHBondContact OG-CB 3.45Å; S297-S300 PolarHBondContact OG-N 2.62Å; T298-S300 PolarHBondContact O-N 3.38Å; S300-L303 PolarHBondContact O-N 2.84Å; S300-A304 WeakPolarHBondContact O-CB 3.27Å; S300-A304 PolarHBondContact O-N 2.96Å; S300-A304 VanDerWaalsContact O-N 3.14Å; S300-R373 VanDerWaalsContact CB-CZ 3.5Å; S300-R373 PolarHBondContact OG-NH2 3.18Å
301K90.8Very high88Confident42 Ų4239.3 Ų39.318%0.18321%0.212CC..Hα-helixtrans-63.3-43.3176.8-72.3-169.3176.9-176.10110.7A274 D279 P296 S297 T298 L303 A304 E305A274-K301 HydrophobicContact CB-CD 3.55Å; D279-K301 IonicContact OD2-NZ 2.63Å; D279-K301 PolarHBondContact OD2-NZ 3.34Å; P296-K301 HydrophobicContact CB-CD 4.46Å; S297-K301 PolarHBondContact O-N 3.35Å; T298-K301 PolarHBondContact O-N 2.9Å; K301-L303 PolarHBondContact O-N 2.78Å; K301-A304 PolarHBondContact O-N 3.44Å; K301-E305 WeakPolarHBondContact O-CB 3.47Å; K301-E305 PolarHBondContact O-N 2.82Å
302L91.4Very high88.5Confident2 Ų238.1 Ų38.11%0.0121%0.205CC..Hα-helixtrans-59.1-41.7173.4-68.5177.2000113.5T270 T298 L299 A304 E306 Y310 V382 I386T270-L302 HydrophobicContact CG2-CD2 4.24Å; T298-L302 PolarHBondContact O-N 2.84Å; T298-L302 VanDerWaalsContact O-N 3.15Å; L299-L302 HydrophobicContact CD2-CD1 4.19Å; L302-A304 PolarHBondContact O-N 3.04Å; L302-E306 WeakPolarHBondContact CD2-OE1 3.41Å; L302-E306 PolarHBondContact O-N 2.87Å; L302-Y310 HydrophobicContact CB-CD2 3.87Å; L302-Y310 HydrophobicContact CB-CE2 3.84Å; L302-Y310 HydrophobicContact CD1-CE2 4.41Å; L302-Y310 HydrophobicContact CD2-CE2 3.98Å; L302-Y310 HydrophobicContact CG-CE2 4.29Å; L302-V382 HydrophobicContact CD1-CG2 3.78Å; L302-I386 HydrophobicContact CB-CD1 4.1Å
303L90.4Very high89.2Confident38 Ų3834.9 Ų34.920%0.19918%0.182CC..Hα-helixtrans-68.9-16.8175.6-83.2171000114.4L299 S300 K301 R311 I386L299-L303 WeakPolarHBondContact O-CG 2.98Å; L299-L303 PolarHBondContact O-N 3.25Å; S300-L303 PolarHBondContact O-N 2.84Å; K301-L303 PolarHBondContact O-N 2.78Å; L303-R311 HydrophobicContact CD2-CG 4.12Å; L303-I386 HydrophobicContact CD1-CB 4.06Å; L303-I386 HydrophobicContact CD1-CG2 3.71Å; L303-I386 HydrophobicContact CD2-CB 4.22Å; L303-I386 HydrophobicContact CG-CB 4.12Å; L303-I386 HydrophobicContact CG-CD1 4.02Å; L303-I386 HydrophobicContact CG-CG2 4.25Å
304A87.1Confident89.7Confident81 Ų8137.8 Ų37.867%0.66920%0.196SC*.Hα-helixtrans-102.8-37.6-178.400000113S300 K301 L302S300-A304 WeakPolarHBondContact O-CB 3.27Å; S300-A304 PolarHBondContact O-N 2.96Å; S300-A304 VanDerWaalsContact O-N 3.14Å; K301-A304 PolarHBondContact O-N 3.44Å; L302-A304 PolarHBondContact O-N 3.04Å
305E83.3Confident90Very high85 Ų8539 Ų3940%0.39720%0.2SC..Hα-helixtrans-92.9-29.3-175-66.7-175.7-105.500113.2T270 K273 K301T270-E305 HydrophobicContact CG2-CB 4.15Å; K273-E305 IonicContact NZ-OE2 2.69Å; K273-E305 PolarHBondContact NZ-OE2 2.88Å; K301-E305 WeakPolarHBondContact O-CB 3.47Å; K301-E305 PolarHBondContact O-N 2.82Å
306E80.5Confident90.2Very high35 Ų3535.8 Ų35.816%0.16419%0.188CC..SBendtrans-106.213.1-179.6-59.5-171.5-149.900113.4T270 L302 E308 R309 Y310T270-E306 PolarHBondContact OG1-OE1 2.99Å; L302-E306 WeakPolarHBondContact CD2-OE1 3.41Å; L302-E306 PolarHBondContact O-N 2.87Å; E306-E308 PolarHBondContact O-N 3.32Å; E306-R309 HydrophobicContact CB-CB 4.4Å; E306-R309 WeakPolarHBondContact O-CB 3.39Å; E306-R309 PolarHBondContact O-N 3.17Å; E306-R309 WeakPolarHBondContact OE2-CD 3.43Å; E306-R309 IonicContact OE2-CZ 3.63Å; E306-R309 IonicContact OE2-NE 3.43Å; E306-R309 IonicContact OE2-NH1 2.74Å; E306-R309 PolarHBondContact OE2-NH1 3.16Å; E306-Y310 HydrophobicContact CB-CD2 4.05Å; E306-Y310 HydrophobicContact CB-CE2 3.76Å; E306-Y310 HydrophobicContact CG-CE2 4.25Å; E306-Y310 WeakPolarHBondContact OE2-CE2 3.46Å; E306-Y310 PolarHBondContact OE2-OH 2.67Å
307G75.3Confident90.3Very high30 Ų3035.6 Ų35.631%0.30919%0.186SC..G310 helixtrans56.2-128.4167.300000114.9R309G307-R309 PolarHBondContact O-N 3.13Å
308E82.4Confident90.3Very high94 Ų9435.5 Ų35.544%0.43919%0.185SC..G310 helixtrans-65.5-19-177.8-61.5-51111.400114.2E306 Y310 R311 S313 H314E306-E308 PolarHBondContact O-N 3.32Å; E308-Y310 PolarHBondContact O-N 3.33Å; E308-R311 PolarHBondContact O-N 3.2Å; E308-R311 WeakPolarHBondContact OE1-CD 3.17Å; E308-R311 IonicContact OE1-CZ 3.52Å; E308-R311 IonicContact OE1-NE 2.69Å; E308-R311 PolarHBondContact OE1-NE 3.47Å; E308-R311 IonicContact OE1-NH1 3.91Å; E308-R311 VanDerWaalsContact OE2-CD 3.23Å; E308-R311 WeakPolarHBondContact OE2-CD 3.32Å; E308-S313 WeakPolarHBondContact OE2-CB 3.17Å; E308-S313 PolarHBondContact OE2-OG 3.2Å; E308-H314 WeakPolarHBondContact O-CB 3.44Å
309R89.4Confident90.3Very high92 Ų9237.4 Ų37.435%0.34719%0.193SC..G310 helixtrans-54-30.2-173.3-168.5-175.7-174.6-1561114.1S266 N267 E306 G307 H314 Y315S266-R309 PolarHBondContact OG-NH1 2.6Å; S266-R309 VanDerWaalsContact OG-NH1 3.12Å; N267-R309 PolarHBondContact OD1-NH1 3.04Å; E306-R309 HydrophobicContact CB-CB 4.4Å; E306-R309 WeakPolarHBondContact O-CB 3.39Å; E306-R309 PolarHBondContact O-N 3.17Å; E306-R309 WeakPolarHBondContact OE2-CD 3.43Å; E306-R309 IonicContact OE2-CZ 3.63Å; E306-R309 IonicContact OE2-NE 3.43Å; E306-R309 IonicContact OE2-NH1 2.74Å; E306-R309 PolarHBondContact OE2-NH1 3.16Å; G307-R309 PolarHBondContact O-N 3.13Å; R309-H314 PolarHBondContact O-CD2 3.26Å; R309-Y315 VanDerWaalsContact O-CE2 3.23Å; R309-Y315 WeakPolarHBondContact O-CE2 3.45Å
310Y94.1Very high90.1Very high1 Ų139 Ų390%0.00420%0.202CC..G310 helixtrans-11215.1-178.2-62-66.2000114.7N267 L302 E306 E308 V382 N385 I386N267-Y310 VanDerWaalsContact CG-OH 3.3Å; N267-Y310 PolarHBondContact ND2-OH 2.82Å; N267-Y310 PolarHBondContact OD1-OH 3.43Å; L302-Y310 HydrophobicContact CB-CD2 3.87Å; L302-Y310 HydrophobicContact CB-CE2 3.84Å; L302-Y310 HydrophobicContact CD1-CE2 4.41Å; L302-Y310 HydrophobicContact CD2-CE2 3.98Å; L302-Y310 HydrophobicContact CG-CE2 4.29Å; E306-Y310 HydrophobicContact CB-CD2 4.05Å; E306-Y310 HydrophobicContact CB-CE2 3.76Å; E306-Y310 HydrophobicContact CG-CE2 4.25Å; E306-Y310 WeakPolarHBondContact OE2-CE2 3.46Å; E306-Y310 PolarHBondContact OE2-OH 2.67Å; E308-Y310 PolarHBondContact O-N 3.33Å; Y310-V382 HydrophobicContact CD1-CB 4.38Å; Y310-V382 HydrophobicContact CD1-CG1 3.67Å; Y310-V382 HydrophobicContact CE1-CB 3.79Å; Y310-V382 HydrophobicContact CE1-CG1 3.57Å; Y310-N385 CarbonylContact O-C 3.47Å; Y310-N385 WeakPolarHBondContact O-CA 3.39Å; Y310-N385 WeakPolarHBondContact O-CB 3.44Å; Y310-I386 HydrophobicContact CD1-CD1 4.32Å; Y310-I386 HydrophobicContact CD2-CD1 4.48Å; Y310-I386 HydrophobicContact CG-CD1 3.95Å; Y310-I386 HydrophobicContact CG-CG1 4.48Å; Y310-I386 PolarHBondContact O-N 2.93Å
311R94.3Very high90Very high92 Ų9238.9 Ų38.935%0.34720%0.201SC..SBendtrans-97.2168-175-80.1170.3167.8-12024.2114.2L303 E308 S313 Y315 N385 D583L303-R311 HydrophobicContact CD2-CG 4.12Å; E308-R311 PolarHBondContact O-N 3.2Å; E308-R311 WeakPolarHBondContact OE1-CD 3.17Å; E308-R311 IonicContact OE1-CZ 3.52Å; E308-R311 IonicContact OE1-NE 2.69Å; E308-R311 PolarHBondContact OE1-NE 3.47Å; E308-R311 IonicContact OE1-NH1 3.91Å; E308-R311 VanDerWaalsContact OE2-CD 3.23Å; E308-R311 WeakPolarHBondContact OE2-CD 3.32Å; R311-S313 VanDerWaalsContact C-N 3.32Å; R311-S313 WeakPolarHBondContact CB-OG 3.41Å; R311-Y315 WeakPolarHBondContact O-CD2 3.35Å; R311-Y315 PolarHBondContact O-N 3.17Å; R311-N385 VanDerWaalsContact O-CB 3.24Å; R311-N385 WeakPolarHBondContact O-CB 3.38Å; R311-D583 VanDerWaalsContact CB-OD2 3.24Å; R311-D583 WeakPolarHBondContact CB-OD2 3.22Å; R311-D583 WeakPolarHBondContact CD-OD2 3.23Å; R311-D583 VanDerWaalsContact CG-OD2 3.29Å; R311-D583 WeakPolarHBondContact CG-OD2 3.3Å; R311-D583 IonicContact CZ-OD2 3.47Å; R311-D583 IonicContact NE-OD2 3.56Å; R311-D583 IonicContact NH1-OD2 3.49Å; R311-D583 PolarHBondContact NH1-OD2 3.43Å
312G93.8Very high90Very high5 Ų546.9 Ų46.95%0.05224%0.239CC..Hα-helixtrans-66.6-39.7175.100000111.1H314 Y315 I316 L582 D583G312-H314 PolarHBondContact O-N 3.07Å; G312-Y315 PolarHBondContact O-N 3.33Å; G312-I316 PolarHBondContact O-N 3.25Å; G312-L582 WeakPolarHBondContact O-CD2 3.43Å; G312-D583 WeakPolarHBondContact CA-OD1 3.21Å; G312-D583 PolarHBondContact N-OD1 3.43Å
313S93.8Very high89.9Confident11 Ų1150.2 Ų50.28%0.07726%0.263CS..Hα-helixtrans-41.9-60.6171.759.20000112.8E308 R311 I316 Q317 P579 D583E308-S313 WeakPolarHBondContact OE2-CB 3.17Å; E308-S313 PolarHBondContact OE2-OG 3.2Å; R311-S313 VanDerWaalsContact C-N 3.32Å; R311-S313 WeakPolarHBondContact CB-OG 3.41Å; S313-I316 WeakPolarHBondContact O-CG2 3.4Å; S313-Q317 WeakPolarHBondContact O-CG 3.27Å; S313-P579 WeakPolarHBondContact CA-O 3.34Å; S313-P579 VanDerWaalsContact CB-O 3.29Å; S313-P579 WeakPolarHBondContact CB-O 3.24Å; S313-D583 PolarHBondContact N-OD1 2.94Å
314H94Very high89.7Confident61 Ų6155.5 Ų55.528%0.28229%0.286SS..Hα-helixtrans-63.3-48179.7-17976.5000111.4E308 R309 G312 I316 Q317 R699E308-H314 WeakPolarHBondContact O-CB 3.44Å; R309-H314 PolarHBondContact O-CD2 3.26Å; G312-H314 PolarHBondContact O-N 3.07Å; H314-I316 VanDerWaalsContact C-N 3.33Å; H314-I316 PolarHBondContact O-N 3.18Å; H314-Q317 PolarHBondContact O-N 2.95Å; H314-R699 VanDerWaalsContact CE1-CD 3.41Å; H314-R699 WeakPolarHBondContact CE1-CD 3.48Å; H314-R699 VanDerWaalsContact CE1-CG 3.46Å; H314-R699 WeakPolarHBondContact CE1-CG 3.4Å; H314-R699 WeakPolarHBondContact NE2-CD 3.48Å; H314-R699 WeakPolarHBondContact O-CD 3.46Å; H314-R699 PolarHBondContact O-NE 2.94Å; H314-R699 VanDerWaalsContact O-NE 3.11Å
315Y95.1Very high89.6Confident27 Ų2756.9 Ų56.911%0.10628%0.281CS..Hα-helixtrans-74-13.9-172.3-82.8-95000115.9R309 R311 G312 L383 S384 N385 P533 T535 R699R309-Y315 VanDerWaalsContact O-CE2 3.23Å; R309-Y315 WeakPolarHBondContact O-CE2 3.45Å; R311-Y315 WeakPolarHBondContact O-CD2 3.35Å; R311-Y315 PolarHBondContact O-N 3.17Å; G312-Y315 PolarHBondContact O-N 3.33Å; Y315-L383 PolarHBondContact OH-O 2.93Å; Y315-S384 VanDerWaalsContact CE2-C 3.47Å; Y315-S384 VanDerWaalsContact CZ-C 3.41Å; Y315-N385 HydrophobicContact CD2-CB 3.54Å; Y315-N385 VanDerWaalsContact CD2-N 3.34Å; Y315-N385 HydrophobicContact CE2-CB 4.14Å; Y315-N385 HydrophobicContact CG-CB 3.95Å; Y315-P533 VanDerWaalsContact O-CG 3.3Å; Y315-P533 WeakPolarHBondContact O-CG 3.15Å; Y315-T535 HydrophobicContact CD1-CG2 4.34Å; Y315-T535 WeakPolarHBondContact CD1-O 2.83Å; Y315-T535 HydrophobicContact CE1-CG2 4.03Å; Y315-R699 VanDerWaalsContact CD1-NH1 3.35Å; Y315-R699 PolarHBondContact O-NH2 3.46Å
316I94.8Very high89.8Confident0 Ų055 Ų550%028%0.278CS..Hα-helixtrans-84.4-25.3174.3-164.756.9000113.6G312 S313 H314 P533 L536 L546 L582G312-I316 PolarHBondContact O-N 3.25Å; S313-I316 WeakPolarHBondContact O-CG2 3.4Å; H314-I316 VanDerWaalsContact C-N 3.33Å; H314-I316 PolarHBondContact O-N 3.18Å; I316-P533 HydrophobicContact CD1-CG 4.2Å; I316-L536 HydrophobicContact CD1-CD2 4.26Å; I316-L546 HydrophobicContact CD1-CB 4.38Å; I316-L546 HydrophobicContact CD1-CD2 4.01Å; I316-L546 HydrophobicContact CG1-CD2 4.34Å; I316-L582 HydrophobicContact CB-CD2 3.8Å; I316-L582 HydrophobicContact CG1-CD2 4.29Å; I316-L582 HydrophobicContact CG2-CD2 3.71Å
317Q93.8Very high90.4Very high14 Ų1453.7 Ų53.77%0.06527%0.272CS..SBendtrans-65.6159.8178.9-68.6-66.921.200113.1S313 H314 P579 A697 R699S313-Q317 WeakPolarHBondContact O-CG 3.27Å; H314-Q317 PolarHBondContact O-N 2.95Å; Q317-P579 VanDerWaalsContact NE2-CG 3.27Å; Q317-A697 WeakPolarHBondContact CB-O 3.27Å; Q317-A697 WeakPolarHBondContact CG-O 3.35Å; Q317-R699 PolarHBondContact O-NE 2.88Å; Q317-R699 PolarHBondContact O-NH2 3.35Å
318P93.1Very high91.2Very high0 Ų056.8 Ų56.80%028%0.276CS..PPolyproline II helixtrans-76.2149.9179.430.3-26.9000111.7F327 D329 L330 L553 L557 T698 R699P318-F327 HydrophobicContact CB-CD1 3.78Å; P318-F327 HydrophobicContact CB-CE1 4.15Å; P318-F327 HydrophobicContact CB-CG 4.31Å; P318-F327 HydrophobicContact CG-CD1 4.18Å; P318-F327 HydrophobicContact CG-CE1 4.03Å; P318-D329 WeakPolarHBondContact CA-OD1 3.4Å; P318-L330 HydrophobicContact CB-CB 4.13Å; P318-L330 HydrophobicContact CB-CD2 4.04Å; P318-L330 HydrophobicContact CG-CD2 4.47Å; P318-L553 HydrophobicContact CB-CD2 4.45Å; P318-L553 HydrophobicContact CG-CD1 4.43Å; P318-L553 HydrophobicContact CG-CD2 4.23Å; P318-L557 HydrophobicContact CG-CD1 3.87Å; P318-T698 HydrophobicContact CG-CG2 4.17Å; P318-R699 PolarHBondContact O-N 2.77Å; P318-R699 VanDerWaalsContact O-N 3.15Å
319E92.2Very high91.7Very high52 Ų5252.4 Ų52.424%0.24326%0.256CS..PPolyproline II helixtrans-99.3135.8173.2-163.9-174170.900109.2F327 K328 D329 R699E319-F327 CarbonylContact O-C 3.57Å; E319-F327 WeakPolarHBondContact O-CA 3.29Å; E319-K328 HydrophobicContact CB-CB 4.42Å; E319-K328 HydrophobicContact CG-CD 4.21Å; E319-K328 PolarHBondContact O-N 2.82Å; E319-K328 IonicContact OE1-NZ 2.72Å; E319-K328 PolarHBondContact OE1-NZ 3.39Å; E319-K328 WeakPolarHBondContact OE2-CD 3.37Å; E319-K328 IonicContact OE2-NZ 3.78Å; E319-K328 PolarHBondContact OE2-NZ 3.34Å; E319-D329 PolarHBondContact N-OD1 3.34Å; E319-R699 CarbonylContact C-O 3.57Å; E319-R699 WeakPolarHBondContact CA-O 3.46Å; E319-R699 HydrophobicContact CB-CB 4.32Å; E319-R699 HydrophobicContact CG-CB 4.07Å; E319-R699 WeakPolarHBondContact CG-O 3.44Å
320L90.3Very high91.9Very high33 Ų3348 Ų4817%0.17324%0.24CC..BIsolated β-bridgetrans-75.4155.2174.6-75.4171.8000111.3Q324 F327 K328 T698 R699L320-Q324 HydrophobicContact CD1-CB 4.36Å; L320-Q324 HydrophobicContact CD1-CG 4.3Å; L320-F327 HydrophobicContact CD2-CD1 3.88Å; L320-F327 HydrophobicContact CD2-CE1 3.9Å; L320-K328 WeakPolarHBondContact O-CB 3.43Å; L320-T698 HydrophobicContact CD1-CG2 4.15Å; L320-T698 WeakPolarHBondContact CD1-OG1 3.44Å; L320-T698 HydrophobicContact CD2-CG2 4.2Å; L320-T698 HydrophobicContact CG-CG2 3.83Å; L320-R699 PolarHBondContact N-O 3.29Å
321S91Very high91.8Very high21 Ų2151.4 Ų51.415%0.14726%0.255CS..PPolyproline II helixtrans-77.4165.7170.674.10000110.9S323 Q324 S326S321-S323 PolarHBondContact O-N 3.07Å; S321-S323 PolarHBondContact OG-OG 3.05Å; S321-Q324 WeakPolarHBondContact O-CA 3.33Å; S321-Q324 PolarHBondContact O-N 3.36Å; S321-S326 WeakPolarHBondContact CB-O 3.37Å; S321-S326 WeakPolarHBondContact CB-OG 3.47Å; S321-S326 PolarHBondContact N-O 3.15Å; S321-S326 PolarHBondContact OG-O 2.88Å; S321-S326 VanDerWaalsContact OG-O 3.08Å; S321-S326 PolarHBondContact OG-OG 3.47Å
322Q90.3Very high91.8Very high210 Ų21048 Ų4898%0.98124%0.243SC*.THydrogen-bonded Turntrans-58.8-22.6-177.7-172.2178.83.100113.8
323S89.4Confident91.7Very high73 Ų7350 Ų5051%0.5125%0.253SS..THydrogen-bonded Turntrans-90.7-5.5174.360.80000114S321 L325S321-S323 PolarHBondContact O-N 3.07Å; S321-S323 PolarHBondContact OG-OG 3.05Å; S323-L325 PolarHBondContact O-N 3.09Å
324Q86.8Confident91.5Very high149 Ų14954.7 Ų54.770%0.69628%0.283SS*.SBendtrans58.82.1-173.7-61.8175.5-2300115.6L320 S321 S326L320-Q324 HydrophobicContact CD1-CB 4.36Å; L320-Q324 HydrophobicContact CD1-CG 4.3Å; S321-Q324 WeakPolarHBondContact O-CA 3.33Å; S321-Q324 PolarHBondContact O-N 3.36Å; Q324-S326 VanDerWaalsContact C-N 3.34Å; Q324-S326 PolarHBondContact O-N 3.11Å
325L84.1Confident91.2Very high109 Ų10959 Ų5957%0.57131%0.308SS*.SBendtrans-86.11.2179.1-61.8178.4000114.2S323S323-L325 PolarHBondContact O-N 3.09Å
326S88.3Confident90.9Very high46 Ų4661.4 Ų61.432%0.32233%0.326SS..SBendtrans-164164.7-177.561.20000111.1S321 Q324S321-S326 WeakPolarHBondContact CB-O 3.37Å; S321-S326 WeakPolarHBondContact CB-OG 3.47Å; S321-S326 PolarHBondContact N-O 3.15Å; S321-S326 PolarHBondContact OG-O 2.88Å; S321-S326 VanDerWaalsContact OG-O 3.08Å; S321-S326 PolarHBondContact OG-OG 3.47Å; Q324-S326 VanDerWaalsContact C-N 3.34Å; Q324-S326 PolarHBondContact O-N 3.11Å
327F92Very high90.7Very high7 Ų763.2 Ų63.23%0.03134%0.344CS..BIsolated β-bridgetrans-81.6145.9172.3-54.5-65000112.1P318 E319 L320 L330 F331 L557 L558 M564 L694 T698P318-F327 HydrophobicContact CB-CD1 3.78Å; P318-F327 HydrophobicContact CB-CE1 4.15Å; P318-F327 HydrophobicContact CB-CG 4.31Å; P318-F327 HydrophobicContact CG-CD1 4.18Å; P318-F327 HydrophobicContact CG-CE1 4.03Å; E319-F327 CarbonylContact O-C 3.57Å; E319-F327 WeakPolarHBondContact O-CA 3.29Å; L320-F327 HydrophobicContact CD2-CD1 3.88Å; L320-F327 HydrophobicContact CD2-CE1 3.9Å; F327-L330 HydrophobicContact CB-CB 3.82Å; F327-L330 HydrophobicContact CD2-CB 4.2Å; F327-L330 HydrophobicContact CD2-CD2 4.18Å; F327-L330 HydrophobicContact CE2-CD2 4.4Å; F327-L330 HydrophobicContact CG-CB 4.07Å; F327-F331 WeakPolarHBondContact O-CZ 3.12Å; F327-L557 HydrophobicContact CE1-CD1 4.41Å; F327-L557 HydrophobicContact CE2-CB 3.81Å; F327-L557 HydrophobicContact CE2-CD1 4.32Å; F327-L557 HydrophobicContact CZ-CB 4Å; F327-L557 HydrophobicContact CZ-CD1 3.84Å; F327-L557 HydrophobicContact CZ-CG 4.46Å; F327-L558 HydrophobicContact CD2-CD2 3.86Å; F327-L558 HydrophobicContact CE2-CD2 3.99Å; F327-M564 HydrophobicContact CD2-CE 4.11Å; F327-M564 HydrophobicContact CE2-CE 3.84Å; F327-L694 HydrophobicContact CE1-CD1 3.93Å; F327-L694 HydrophobicContact CZ-CD1 3.87Å; F327-L694 HydrophobicContact CZ-CD2 4.33Å; F327-T698 HydrophobicContact CE1-CG2 3.94Å
328K91.9Very high90.6Very high95 Ų9568 Ų6841%0.41336%0.362SS..SBendtrans-84.5-29.8176177.3179165.7-138.30112.5E319 L320 R342E319-K328 HydrophobicContact CB-CB 4.42Å; E319-K328 HydrophobicContact CG-CD 4.21Å; E319-K328 PolarHBondContact O-N 2.82Å; E319-K328 IonicContact OE1-NZ 2.72Å; E319-K328 PolarHBondContact OE1-NZ 3.39Å; E319-K328 WeakPolarHBondContact OE2-CD 3.37Å; E319-K328 IonicContact OE2-NZ 3.78Å; E319-K328 PolarHBondContact OE2-NZ 3.34Å; L320-K328 WeakPolarHBondContact O-CB 3.43Å; K328-R342 VanDerWaalsContact O-CZ 3.22Å; K328-R342 PolarHBondContact O-NH1 3.07Å; K328-R342 PolarHBondContact O-NH2 2.86Å
329D92.6Very high90.8Very high2 Ų268.4 Ų68.41%0.01136%0.364CS..SBendtrans-120.8-17.8-173.283.3-41.9000115.3P318 E319 R342 R550P318-D329 WeakPolarHBondContact CA-OD1 3.4Å; E319-D329 PolarHBondContact N-OD1 3.34Å; D329-R342 WeakPolarHBondContact O-CD 3.42Å; D329-R550 VanDerWaalsContact CG-NH2 3.34Å; D329-R550 PolarHBondContact O-NH2 3.32Å; D329-R550 IonicContact OD2-CZ 3.53Å; D329-R550 IonicContact OD2-NH1 2.92Å; D329-R550 PolarHBondContact OD2-NH1 3.17Å; D329-R550 IonicContact OD2-NH2 3.21Å; D329-R550 PolarHBondContact OD2-NH2 2.82Å
330L94.1Very high90.9Very high1 Ų171.9 Ų71.91%0.00538%0.375CS..  trans-103.8117.6-177-16769.5000112.2P318 F327 R550 L553 A554 L557 L558P318-L330 HydrophobicContact CB-CB 4.13Å; P318-L330 HydrophobicContact CB-CD2 4.04Å; P318-L330 HydrophobicContact CG-CD2 4.47Å; F327-L330 HydrophobicContact CB-CB 3.82Å; F327-L330 HydrophobicContact CD2-CB 4.2Å; F327-L330 HydrophobicContact CD2-CD2 4.18Å; F327-L330 HydrophobicContact CE2-CD2 4.4Å; F327-L330 HydrophobicContact CG-CB 4.07Å; L330-R550 HydrophobicContact CD1-CG 4.03Å; L330-L553 HydrophobicContact CD1-CD2 4.26Å; L330-L553 HydrophobicContact CD2-CD2 4.09Å; L330-L553 HydrophobicContact CD2-CG 3.96Å; L330-A554 HydrophobicContact CD1-CB 3.93Å; L330-A554 HydrophobicContact CG-CB 4.28Å; L330-L557 HydrophobicContact CD2-CB 4.35Å; L330-L557 HydrophobicContact CD2-CD1 4.17Å; L330-L558 HydrophobicContact CG-CD1 4.3Å
331F93.3Very high91.2Very high72 Ų7273.1 Ų73.132%0.31639%0.39SS..  trans-147.1151.5179.5-66-93.4000110.5F327 V339 R340F327-F331 WeakPolarHBondContact O-CZ 3.12Å; F331-V339 CarbonylContact O-C 3.59Å; F331-V339 WeakPolarHBondContact O-CA 3.36Å; F331-R340 HydrophobicContact CB-CB 3.98Å; F331-R340 PolarHBondContact O-N 3.44Å
332L93.4Very high91.3Very high20 Ų2074.8 Ų74.811%0.10539%0.393CS..EExtended strand (participates in β ladder)trans-100.3155.4168.3-69.6171.9000112.4R338 R340 A554 L558 M559L332-R338 CarbonylContact C-O 3.49Å; L332-R338 WeakPolarHBondContact CA-O 3.48Å; L332-R338 VanDerWaalsContact CD2-C 3.46Å; L332-R338 WeakPolarHBondContact CD2-O 3.39Å; L332-R340 VanDerWaalsContact O-CZ 3.31Å; L332-R340 PolarHBondContact O-NE 3.16Å; L332-R340 PolarHBondContact O-NH2 3.14Å; L332-A554 HydrophobicContact CD2-CB 3.69Å; L332-A554 HydrophobicContact CG-CB 4.16Å; L332-L558 HydrophobicContact CD1-CB 4.02Å; L332-L558 HydrophobicContact CD1-CD1 4.31Å; L332-L558 HydrophobicContact CG-CD1 3.93Å; L332-M559 HydrophobicContact CD1-CG 3.36Å; L332-M559 HydrophobicContact CD1-SD 3.58Å; L332-M559 VanDerWaalsContact CD1-SD 3.58Å
333D92.8Very high91.4Very high47 Ų4772.6 Ų72.625%0.25138%0.383SS..EExtended strand (participates in β ladder)trans-90.8115.7164.7171.618.1000108.8D335 T336 G337 R338D333-D335 VanDerWaalsContact C-N 3.28Å; D333-D335 PolarHBondContact O-N 3.29Å; D333-D335 PolarHBondContact OD1-N 3.18Å; D333-T336 VanDerWaalsContact CG-OG1 3.31Å; D333-T336 PolarHBondContact O-N 2.82Å; D333-T336 WeakPolarHBondContact OD2-CB 3.22Å; D333-T336 VanDerWaalsContact OD2-CG2 3.24Å; D333-T336 WeakPolarHBondContact OD2-CG2 3.42Å; D333-T336 PolarHBondContact OD2-OG1 3.15Å; D333-G337 WeakPolarHBondContact O-CA 3.43Å; D333-G337 PolarHBondContact O-N 3.44Å; D333-R338 PolarHBondContact N-O 3.04Å
334P87.9Confident91.5Very high110 Ų11070 Ų7071%0.71436%0.364SS*.THydrogen-bonded Turntrans-65.5-28.3-172.527.8-35.9000113.4
335D88.9Confident91.7Very high152 Ų15269.1 Ų69.181%0.81335%0.354SS*.THydrogen-bonded Turntrans-79.6-24.8-177.1-67.9-30.2000112.6D333D333-D335 VanDerWaalsContact C-N 3.28Å; D333-D335 PolarHBondContact O-N 3.29Å; D333-D335 PolarHBondContact OD1-N 3.18Å
336T89.2Confident92Very high77 Ų7764.5 Ų64.547%0.47233%0.33SS..THydrogen-bonded Turntrans-120-9.4-173.971.90000114.9D333 R338D333-T336 VanDerWaalsContact CG-OG1 3.31Å; D333-T336 PolarHBondContact O-N 2.82Å; D333-T336 WeakPolarHBondContact OD2-CB 3.22Å; D333-T336 VanDerWaalsContact OD2-CG2 3.24Å; D333-T336 WeakPolarHBondContact OD2-CG2 3.42Å; D333-T336 PolarHBondContact OD2-OG1 3.15Å; T336-R338 WeakPolarHBondContact O-CG 3.41Å; T336-R338 PolarHBondContact O-N 3.19Å; T336-R338 WeakPolarHBondContact OG1-CB 3.45Å; T336-R338 WeakPolarHBondContact OG1-CG 3.42Å
337G88.9Confident92.4Very high38 Ų3865.2 Ų65.239%0.39233%0.334SS..THydrogen-bonded Turntrans64.815.3-175.300000113.9D333 Q551D333-G337 WeakPolarHBondContact O-CA 3.43Å; D333-G337 PolarHBondContact O-N 3.44Å; G337-Q551 PolarHBondContact O-NE2 2.77Å
338R93.1Very high92.5Very high114 Ų11466.4 Ų66.443%0.4334%0.342SS..EExtended strand (participates in β ladder)trans-97.3155.1-176.2-59.3-166.3174.8-133-6.5111.8L332 D333 T336 R340 L610L332-R338 CarbonylContact C-O 3.49Å; L332-R338 WeakPolarHBondContact CA-O 3.48Å; L332-R338 VanDerWaalsContact CD2-C 3.46Å; L332-R338 WeakPolarHBondContact CD2-O 3.39Å; D333-R338 PolarHBondContact N-O 3.04Å; T336-R338 WeakPolarHBondContact O-CG 3.41Å; T336-R338 PolarHBondContact O-N 3.19Å; T336-R338 WeakPolarHBondContact OG1-CB 3.45Å; T336-R338 WeakPolarHBondContact OG1-CG 3.42Å; R338-R340 PolarHBondContact O-N 3.35Å; R338-L610 HydrophobicContact CG-CD2 3.74Å
339V96.2Very high92.8Very high9 Ų962.1 Ų62.16%0.05532%0.324CS..EExtended strand (participates in β ladder)trans-50.5131.3163.11780000109.2F331 L531 R550 Q551 A554F331-V339 CarbonylContact O-C 3.59Å; F331-V339 WeakPolarHBondContact O-CA 3.36Å; V339-L531 HydrophobicContact CB-CB 4.47Å; V339-L531 HydrophobicContact CB-CD2 4.28Å; V339-L531 HydrophobicContact CG1-CB 4.28Å; V339-L531 HydrophobicContact CG1-CD2 4.45Å; V339-L531 WeakPolarHBondContact O-CD2 3.19Å; V339-R550 WeakPolarHBondContact CG2-O 3.3Å; V339-Q551 HydrophobicContact CG2-CB 4.3Å; V339-A554 HydrophobicContact CG2-CB 3.72Å
340R95.6Very high93Very high124 Ų12462 Ų6247%0.46832%0.323SS..PPolyproline II helixtrans-73.3128.2-178.2-165.4-179.3-61.3-178.90.5109.9F331 L332 R338 R342F331-R340 HydrophobicContact CB-CB 3.98Å; F331-R340 PolarHBondContact O-N 3.44Å; L332-R340 VanDerWaalsContact O-CZ 3.31Å; L332-R340 PolarHBondContact O-NE 3.16Å; L332-R340 PolarHBondContact O-NH2 3.14Å; R338-R340 PolarHBondContact O-N 3.35Å; R340-R342 PolarHBondContact O-N 2.82Å
341A95.2Very high93.2Very high59 Ų5963.4 Ų63.449%0.48833%0.331SS..PPolyproline II helixtrans-64.7124.9179.700000112.1S530 L531A341-S530 CarbonylContact C-O 3.53Å; A341-S530 WeakPolarHBondContact CA-O 3.39Å; A341-S530 WeakPolarHBondContact CB-OG 3.27Å; A341-L531 HydrophobicContact CB-CD2 4.39Å
342R93.4Very high93.3Very high57 Ų5760 Ų6022%0.21532%0.316CS..  trans-110.4123179.3-66.2-178.165.3111.2-11.4111.9K328 D329 R340 R422 S530 D534K328-R342 VanDerWaalsContact O-CZ 3.22Å; K328-R342 PolarHBondContact O-NH1 3.07Å; K328-R342 PolarHBondContact O-NH2 2.86Å; D329-R342 WeakPolarHBondContact O-CD 3.42Å; R340-R342 PolarHBondContact O-N 2.82Å; R342-R422 PolarHBondContact O-NH1 3.37Å; R342-R422 PolarHBondContact O-NH2 2.82Å; R342-R422 VanDerWaalsContact O-NH2 3.11Å; R342-S530 PolarHBondContact N-O 3.45Å; R342-D534 IonicContact CZ-OD1 2.77Å; R342-D534 IonicContact CZ-OD2 3.83Å; R342-D534 IonicContact NE-OD1 3.62Å; R342-D534 PolarHBondContact NE-OD1 3.37Å; R342-D534 IonicContact NE-OD2 2.75Å; R342-D534 IonicContact NH2-OD1 2.58Å; R342-D534 PolarHBondContact NH2-OD1 3.1Å; R342-D534 IonicContact NH2-OD2 2.82Å; R342-D534 PolarHBondContact NH2-OD2 2.6Å
343Q91.9Very high93.3Very high164 Ų16464.9 Ų64.977%0.76633%0.333SS*.  trans-78.9138.7167.4-57.5-57.4-25.500109.4
344V93.1Very high93.4Very high19 Ų1963.1 Ų63.112%0.11533%0.325CS..  trans-128.7149.9177.7-61.10000108.8N346 C347 R422 N424 D534V344-N346 VanDerWaalsContact C-N 3.27Å; V344-N346 WeakPolarHBondContact CG2-O 3.39Å; V344-N346 PolarHBondContact O-N 3.41Å; V344-C347 HydrophobicContact CG2-CB 3.79Å; V344-R422 HydrophobicContact CG2-CB 4.31Å; V344-R422 HydrophobicContact CG2-CG 4.29Å; V344-N424 WeakPolarHBondContact CA-OD1 3.3Å; V344-N424 HydrophobicContact CB-CB 4.11Å; V344-N424 HydrophobicContact CG1-CB 4.16Å; V344-D534 HydrophobicContact CG1-CB 4.17Å
345R89.8Confident93.8Very high130 Ų13057.9 Ų57.949%0.49129%0.291SS..SBendtrans-57.6-38.2-175.9-170172.3179.2-175.1-7.2113.2N424 L426R345-N424 PolarHBondContact N-OD1 3.02Å; R345-L426 PolarHBondContact NH1-O 3.24Å
346N91.6Very high94Very high12 Ų1254.3 Ų54.36%0.06427%0.268CS..EExtended strand (participates in β ladder)trans-123.9114177-59.3-83.8000110.5V344 R422 C423 L460V344-N346 VanDerWaalsContact C-N 3.27Å; V344-N346 WeakPolarHBondContact CG2-O 3.39Å; V344-N346 PolarHBondContact O-N 3.41Å; N346-R422 CarbonylContact O-C 3.6Å; N346-R422 WeakPolarHBondContact O-CA 3.45Å; N346-C423 WeakPolarHBondContact CB-O 3.33Å; N346-C423 PolarHBondContact N-O 3.31Å; N346-C423 PolarHBondContact O-N 2.89Å; N346-L460 HydrophobicContact CB-CD1 4.27Å
347C94.9Very high94.1Very high60 Ų6053.6 Ų53.641%0.40526%0.26SS..EExtended strand (participates in β ladder)trans-133.589.4172.1-175.50000108.9V344 L421 R422V344-C347 HydrophobicContact CG2-CB 3.79Å; C347-L421 CarbonylContact C-O 3.49Å; C347-L421 WeakPolarHBondContact CA-O 3.42Å; C347-R422 HydrophobicContact CB-CG 4.45Å
348V95.8Very high94.2Very high32 Ų3251.8 Ų51.819%0.19424%0.241CC..EExtended strand (participates in β ladder)trans-112.6145.9-173.9-63.60000111.6F350 F420 L421 L460V348-F350 HydrophobicContact CG2-CD1 4.49Å; V348-F420 CarbonylContact O-C 3.49Å; V348-F420 VanDerWaalsContact O-CA 3.28Å; V348-F420 WeakPolarHBondContact O-CA 3.2Å; V348-L421 HydrophobicContact CG2-CB 3.99Å; V348-L421 PolarHBondContact N-O 3.36Å; V348-L421 PolarHBondContact O-N 3.16Å; V348-L460 HydrophobicContact CG1-CD1 4.13Å; V348-L460 HydrophobicContact CG1-CD2 4.17Å; V348-L460 HydrophobicContact CG2-CD1 3.64Å; V348-L460 HydrophobicContact CG2-CD2 3.97Å; V348-L460 HydrophobicContact CG2-CG 4.47Å
349C97.6Very high93.9Very high5 Ų546.4 Ų46.43%0.03422%0.221CC..EExtended strand (participates in β ladder)trans-117.5139171.9-66.70000109.5C419 K519 A521 L540C349-C419 WeakPolarHBondContact CA-O 3.44Å; C349-K519 HydrophobicContact CB-CG 3.97Å; C349-K519 WeakPolarHBondContact O-CG 3.24Å; C349-K519 PolarHBondContact O-N 3.36Å; C349-A521 HydrophobicContact CB-CB 4.44Å; C349-L540 HydrophobicContact CB-CD1 4.1Å
350F97.4Very high93.3Very high0 Ų048.3 Ų48.30%023%0.233CC..EExtended strand (participates in β ladder)trans-146.4165-176.461.3-92.5000112V348 M374 D418 C419 L421 V432 F434 V516 K517 L518 L537V348-F350 HydrophobicContact CG2-CD1 4.49Å; F350-M374 HydrophobicContact CE2-CE 4.1Å; F350-M374 HydrophobicContact CE2-SD 3.77Å; F350-M374 HydrophobicContact CZ-SD 3.63Å; F350-D418 CarbonylContact O-C 3.51Å; F350-C419 HydrophobicContact CD2-CB 4.15Å; F350-C419 HydrophobicContact CE1-CB 4.14Å; F350-C419 HydrophobicContact CE2-CB 3.64Å; F350-C419 HydrophobicContact CZ-CB 3.64Å; F350-C419 PolarHBondContact N-O 2.98Å; F350-C419 PolarHBondContact O-N 3.19Å; F350-C419 VanDerWaalsContact O-O 3.13Å; F350-L421 HydrophobicContact CE1-CB 4.37Å; F350-V432 HydrophobicContact CE1-CG2 4.26Å; F350-V432 HydrophobicContact CZ-CG1 4.25Å; F350-F434 AromaticContact CE2-CE1 3.87Å; F350-F434 HydrophobicContact CE2-CE1 3.87Å; F350-F434 HydrophobicContact CE2-CZ 4.16Å; F350-F434 HydrophobicContact CZ-CE1 4.3Å; F350-F434 HydrophobicContact CZ-CZ 4.5Å; F350-V516 HydrophobicContact CB-CG1 3.96Å; F350-V516 HydrophobicContact CD2-CG1 3.95Å; F350-V516 HydrophobicContact CG-CG1 4.27Å; F350-K517 CarbonylContact C-O 3.59Å; F350-K517 WeakPolarHBondContact CA-O 3.36Å; F350-L518 HydrophobicContact CB-CD2 3.68Å; F350-L537 HydrophobicContact CE1-CD1 4.29Å; F350-L537 HydrophobicContact CZ-CD1 4.06Å
351N96.9Very high92.7Very high30 Ų3043.1 Ų43.116%0.1622%0.215CC..EExtended strand (participates in β ladder)trans-133.1121.4178.2-173.5-105.7000109.1W353 G417 D418 K517N351-W353 PolarHBondContact O-N 3.25Å; N351-W353 PolarHBondContact OD1-NE1 2.94Å; N351-G417 CarbonylContact C-O 3.55Å; N351-G417 VanDerWaalsContact CA-O 3.28Å; N351-G417 WeakPolarHBondContact CA-O 3.5Å; N351-D418 PolarHBondContact ND2-OD1 2.91Å; N351-K517 PolarHBondContact N-O 3.18Å; N351-K517 PolarHBondContact O-N 2.87Å
352L96.8Very high91.9Very high1 Ų142 Ų421%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-68.5124.4168.6-62.9-179.3000108.8I372 M374 V389 F403 G417 F434 L514 V516L352-I372 HydrophobicContact CD1-CB 4.47Å; L352-I372 HydrophobicContact CD1-CD1 4.08Å; L352-I372 HydrophobicContact CD2-CD1 4.22Å; L352-M374 HydrophobicContact CD1-CE 3.55Å; L352-M374 HydrophobicContact CD2-CE 4.11Å; L352-M374 HydrophobicContact CG-CE 4.01Å; L352-V389 HydrophobicContact CD1-CB 3.98Å; L352-V389 HydrophobicContact CD1-CG1 4.18Å; L352-V389 HydrophobicContact CD1-CG2 4.22Å; L352-F403 HydrophobicContact CB-CB 3.88Å; L352-F403 HydrophobicContact CB-CD2 3.67Å; L352-F403 HydrophobicContact CB-CE2 4.37Å; L352-F403 HydrophobicContact CB-CG 3.76Å; L352-F403 HydrophobicContact CD1-CD1 3.99Å; L352-F403 HydrophobicContact CD1-CD2 4.36Å; L352-F403 HydrophobicContact CD1-CE1 4.22Å; L352-F403 HydrophobicContact CD1-CG 4.07Å; L352-G417 PolarHBondContact N-O 3.44Å; L352-F434 HydrophobicContact CD2-CD1 4.28Å; L352-F434 HydrophobicContact CD2-CE1 3.93Å; L352-L514 HydrophobicContact CD2-CD1 4.2Å; L352-V516 HydrophobicContact CD2-CG2 4.18Å
353W92.4Very high91.1Very high123 Ų12346 Ų4647%0.46624%0.239SC..EExtended strand (participates in β ladder)trans-97.1-62.8179.5-83.431.1000111.4N351 F403 I515 K517N351-W353 PolarHBondContact O-N 3.25Å; N351-W353 PolarHBondContact OD1-NE1 2.94Å; W353-F403 PolarHBondContact O-N 3.22Å; W353-I515 HydrophobicContact CB-CB 4.16Å; W353-I515 HydrophobicContact CB-CG2 3.99Å; W353-I515 PolarHBondContact N-O 2.69Å; W353-K517 HydrophobicContact CZ2-CD 3.66Å
354S95.6Very high90.3Very high10 Ų1039.6 Ų39.67%0.0722%0.218CC..EExtended strand (participates in β ladder)trans-163.5153.5-178.756.30000111.4K356 W401 I515S354-K356 WeakPolarHBondContact OG-CE 3.36Å; S354-W401 CarbonylContact C-O 3.56Å; S354-W401 WeakPolarHBondContact CA-O 3.21Å; S354-W401 WeakPolarHBondContact CB-O 3.35Å; S354-I515 PolarHBondContact O-N 3.04Å
355C95.1Very high90Very high0 Ų039.4 Ų39.40%022%0.216CC..EExtended strand (participates in β ladder)trans-103.8146.5159.2-54.10000109.5I358 T400 W401 L436 K513 L514C355-I358 HydrophobicContact CB-CD1 3.87Å; C355-I358 HydrophobicContact CB-CG1 3.52Å; C355-T400 WeakPolarHBondContact O-CA 3.18Å; C355-W401 HydrophobicContact CB-CB 4.09Å; C355-W401 HydrophobicContact CB-CG 4.49Å; C355-W401 PolarHBondContact N-O 3.31Å; C355-W401 PolarHBondContact O-N 3.23Å; C355-L436 HydrophobicContact CB-CD2 4.12Å; C355-K513 CarbonylContact C-O 3.58Å; C355-K513 VanDerWaalsContact CA-O 3.3Å; C355-K513 WeakPolarHBondContact CA-O 3.39Å; C355-L514 VanDerWaalsContact SG-CD1 3.53Å
356K93.4Very high90Very high77 Ų7738.2 Ų38.234%0.33522%0.216SC..EExtended strand (participates in β ladder)trans-134147.6-177.5-67.6172.8-173.4169.40110.3S354 I358 K399 T400 P512 K513 I515S354-K356 WeakPolarHBondContact OG-CE 3.36Å; K356-I358 PolarHBondContact O-N 3.38Å; K356-K399 CarbonylContact C-O 3.56Å; K356-T400 HydrophobicContact CG-CG2 4.19Å; K356-P512 WeakPolarHBondContact O-CA 3.46Å; K356-K513 HydrophobicContact CB-CG 4.38Å; K356-K513 PolarHBondContact N-O 3.45Å; K356-K513 PolarHBondContact O-N 3.3Å; K356-I515 HydrophobicContact CD-CD1 4.14Å
357M90.6Very high90Very high61 Ų6139.2 Ų39.230%0.322%0.223SC..SBendtrans6017.3-179.1-61.5-59.1-57.700115K399 R510M357-K399 HydrophobicContact CE-CD 4.49Å; M357-K399 PolarHBondContact N-O 3.35Å; M357-R510 VanDerWaalsContact CB-O 3.3Å; M357-R510 WeakPolarHBondContact CB-O 3.36Å; M357-R510 HydrophobicContact CE-CB 4.24Å; M357-R510 HydrophobicContact CE-CG 4.49Å; M357-R510 WeakPolarHBondContact CG-O 3.39Å
358I91.1Very high89.9Confident0 Ų038 Ų380%021%0.212CC..  trans-62.6127.4179.7-51.8-50.1000109C355 K356 K399 W401 L436 C453 I477 P512C355-I358 HydrophobicContact CB-CD1 3.87Å; C355-I358 HydrophobicContact CB-CG1 3.52Å; K356-I358 PolarHBondContact O-N 3.38Å; I358-K399 PolarHBondContact N-O 2.72Å; I358-K399 WeakPolarHBondContact O-CB 3.39Å; I358-K399 WeakPolarHBondContact O-CD 3.39Å; I358-K399 WeakPolarHBondContact O-CG 3.49Å; I358-W401 HydrophobicContact CB-CZ2 4.21Å; I358-W401 HydrophobicContact CG2-CH2 3.93Å; I358-W401 HydrophobicContact CG2-CZ2 3.61Å; I358-L436 HydrophobicContact CD1-CD2 3.43Å; I358-L436 VanDerWaalsContact CD1-CD2 3.43Å; I358-L436 HydrophobicContact CG1-CD2 3.89Å; I358-L436 HydrophobicContact CG2-CD2 4.42Å; I358-C453 HydrophobicContact CG2-CB 3.99Å; I358-I477 HydrophobicContact CD1-CG1 4.02Å; I358-P512 HydrophobicContact CD1-CB 3.99Å
359P86.9Confident89.8Confident2 Ų236.8 Ų36.81%0.01321%0.205CC..  trans-60.9160.8175.3-20.933.2000111.4P291 F294 E490 P512P291-P359 HydrophobicContact CB-CB 4.4Å; P291-P359 HydrophobicContact CG-CB 3.87Å; F294-P359 HydrophobicContact CE1-CB 3.79Å; F294-P359 HydrophobicContact CE1-CG 4.06Å; F294-P359 HydrophobicContact CZ-CB 3.83Å; P359-E490 HydrophobicContact CG-CG 4.2Å; P359-P512 HydrophobicContact CG-CG 4.44Å
360T83.4Confident89.7Confident49 Ų4937.7 Ų37.730%0.30121%0.208SC..  trans-120.5145.1177.850.70000109.3
361P84.1Confident89.7Confident15 Ų1537.8 Ų37.810%0.09721%0.208CC..  trans-51.6150.1163.7-25.435.3000111.5F294 V365 V367 V438 L451F294-P361 HydrophobicContact CE2-CG 4.34Å; P361-V365 HydrophobicContact CB-CB 4.14Å; P361-V365 HydrophobicContact CB-CG1 3.85Å; P361-V365 HydrophobicContact CG-CG1 4.45Å; P361-V367 HydrophobicContact CG-CG2 4.19Å; P361-V438 HydrophobicContact CG-CG1 4.04Å; P361-L451 HydrophobicContact CG-CD1 4.48Å
362G78.5Confident89.7Confident35 Ų3536.3 Ų36.336%0.36120%0.201SC..  trans-88.5-151.1-177.600000113.4A289A289-G362 WeakPolarHBondContact O-CA 3.2Å; A289-G362 PolarHBondContact O-N 2.85Å
363V75.3Confident89.7Confident140 Ų14036.5 Ų36.585%0.84820%0.201SC*.THydrogen-bonded Turntrans-73.8145.7-175.5-156.10000110.6A289A289-V363 WeakPolarHBondContact CB-O 3.48Å
364G76.3Confident90Very high30 Ų3030.6 Ų30.631%0.30918%0.179SC..THydrogen-bonded Turntrans91.5-1.3-179.400000115.1N443G364-N443 WeakPolarHBondContact O-CB 3.4Å; G364-N443 PolarHBondContact O-N 3.25Å; G364-N443 PolarHBondContact O-OD1 3.45Å
365V86.4Confident90.1Very high15 Ų1530.1 Ų30.19%0.09118%0.176CC..EExtended strand (participates in β ladder)trans-124.4120.4-179175.40000110.7L284 P361 F440L284-V365 HydrophobicContact CD2-CG2 4.31Å; P361-V365 HydrophobicContact CB-CB 4.14Å; P361-V365 HydrophobicContact CB-CG1 3.85Å; P361-V365 HydrophobicContact CG-CG1 4.45Å; V365-F440 HydrophobicContact CG1-CB 3.52Å; V365-F440 HydrophobicContact CG1-CD2 3.62Å; V365-F440 HydrophobicContact CG1-CG 3.7Å; V365-F440 HydrophobicContact CG2-CD2 4.47Å
366Q89.8Confident90.2Very high105 Ų10530.1 Ų30.149%0.49118%0.176SC..EExtended strand (participates in β ladder)trans-91.9113.5171.4175178.6-6.200109.9L368 F440 L441 N443Q366-L368 HydrophobicContact CG-CD2 4.46Å; Q366-L368 PolarHBondContact O-N 2.86Å; Q366-F440 CarbonylContact O-C 3.49Å; Q366-F440 VanDerWaalsContact O-CA 3.26Å; Q366-F440 WeakPolarHBondContact O-CA 3.27Å; Q366-F440 WeakPolarHBondContact O-CB 3.4Å; Q366-L441 HydrophobicContact CB-CB 4.3Å; Q366-L441 PolarHBondContact N-O 2.88Å; Q366-L441 PolarHBondContact O-N 2.94Å; Q366-N443 WeakPolarHBondContact CB-OD1 3.46Å; Q366-N443 PolarHBondContact N-OD1 3.46Å; Q366-N443 VanDerWaalsContact N-OD1 3.07Å
367V91.5Very high90.4Very high33 Ų3326.7 Ų26.720%0.216%0.161CC..EExtended strand (participates in β ladder)trans-72.9115175.7177.10000110.5P361 S369 R370 V438P361-V367 HydrophobicContact CG-CG2 4.19Å; V367-S369 WeakPolarHBondContact CG1-O 3.17Å; V367-R370 HydrophobicContact CG1-CG 4.02Å; V367-V438 HydrophobicContact CB-CG1 4.42Å; V367-V438 HydrophobicContact CG1-CG1 3.89Å; V367-V438 HydrophobicContact CG1-CG2 4.48Å; V367-V438 HydrophobicContact CG2-CG1 3.93Å
368L92.1Very high90.5Very high34 Ų3425 Ų2518%0.17815%0.152CC..EExtended strand (participates in β ladder)trans-85.5-43.4175.8-61.1178.1000111.3Q366 T439 L441 R448Q366-L368 HydrophobicContact CG-CD2 4.46Å; Q366-L368 PolarHBondContact O-N 2.86Å; L368-T439 PolarHBondContact N-O 3.33Å; L368-L441 HydrophobicContact CD1-CB 4.14Å; L368-L441 HydrophobicContact CD2-CB 4.27Å; L368-L441 HydrophobicContact CG-CB 4.2Å; L368-R448 HydrophobicContact CD1-CG 4.37Å
369S94.6Very high90.4Very high7 Ų726.9 Ų26.95%0.04917%0.173CC..EExtended strand (participates in β ladder)trans-140.5160.4178.3-136.30000113.4V367 R390 V438 T439V367-S369 WeakPolarHBondContact CG1-O 3.17Å; S369-R390 PolarHBondContact OG-NE 2.9Å; S369-V438 WeakPolarHBondContact O-CA 3.44Å; S369-T439 PolarHBondContact N-O 2.95Å; S369-T439 PolarHBondContact O-N 3.05Å
370R95.4Very high90.5Very high25 Ų2530.9 Ų30.99%0.09420%0.197CC..EExtended strand (participates in β ladder)trans-133131.1171.4-71.1169.6175.482.53.8106.2V367 A391 Y393 W401 V438V367-R370 HydrophobicContact CG1-CG 4.02Å; R370-A391 HydrophobicContact CB-CB 4.06Å; R370-A391 WeakPolarHBondContact O-CB 3.15Å; R370-A391 PolarHBondContact O-N 3.48Å; R370-Y393 VanDerWaalsContact NH1-CE1 3.34Å; R370-Y393 PolarHBondContact NH1-OH 2.99Å; R370-W401 HydrophobicContact CB-CD2 4.18Å; R370-W401 HydrophobicContact CB-CE3 4.22Å; R370-W401 HydrophobicContact CB-CH2 4.2Å; R370-W401 HydrophobicContact CB-CZ2 4.15Å; R370-W401 HydrophobicContact CB-CZ3 4.23Å; R370-W401 HydrophobicContact CG-CH2 4.3Å; R370-W401 HydrophobicContact CG-CZ2 3.88Å; R370-V438 HydrophobicContact CG-CG2 4.01Å
371H97.1Very high90.9Very high1 Ų130.3 Ų30.31%0.00519%0.191CC..EExtended strand (participates in β ladder)trans-157.7172.9-169.253-77.1000112R373 T388 V389 G437 T439 D450 W639H371-R373 PolarHBondContact NE2-NH1 3.31Å; H371-T388 HydrophobicContact CB-CG2 4.07Å; H371-V389 CarbonylContact C-O 3.54Å; H371-V389 VanDerWaalsContact CA-O 3.24Å; H371-V389 WeakPolarHBondContact CA-O 3.29Å; H371-V389 WeakPolarHBondContact CB-O 3.24Å; H371-G437 VanDerWaalsContact CE1-C 3.43Å; H371-G437 PolarHBondContact N-O 2.92Å; H371-G437 PolarHBondContact ND1-O 3.3Å; H371-G437 PolarHBondContact O-N 3.21Å; H371-T439 PolarHBondContact CE1-OG1 2.97Å; H371-T439 VanDerWaalsContact CE1-OG1 3.29Å; H371-D450 IonicContact CE1-OD1 3.57Å; H371-D450 IonicContact NE2-OD1 3.86Å; H371-D450 PolarHBondContact NE2-OD1 3.19Å; H371-W639 AromaticContact CE1-CH2 3.57Å; H371-W639 AromaticContact CE1-CZ3 4Å; H371-W639 AromaticContact NE2-CH2 3.55Å
372I97.8Very high91.4Very high0 Ų030 Ų300%019%0.188CC..EExtended strand (participates in β ladder)trans-121.5126.6163.8-62.8-177.3000107.6L352 M374 T388 V389 F403 F434 E435 L436 L514L352-I372 HydrophobicContact CD1-CB 4.47Å; L352-I372 HydrophobicContact CD1-CD1 4.08Å; L352-I372 HydrophobicContact CD2-CD1 4.22Å; I372-M374 HydrophobicContact CG2-CB 4.48Å; I372-M374 HydrophobicContact CG2-CE 4.37Å; I372-T388 WeakPolarHBondContact O-CA 3.45Å; I372-V389 PolarHBondContact N-O 2.68Å; I372-V389 PolarHBondContact O-N 3.44Å; I372-F403 HydrophobicContact CD1-CE1 4.11Å; I372-F403 HydrophobicContact CD1-CE2 3.95Å; I372-F403 HydrophobicContact CD1-CZ 3.45Å; I372-F403 VanDerWaalsContact CD1-CZ 3.45Å; I372-F403 HydrophobicContact CG1-CE1 4.09Å; I372-F403 HydrophobicContact CG1-CZ 3.75Å; I372-F434 HydrophobicContact CG2-CB 4Å; I372-F434 HydrophobicContact CG2-CD1 3.95Å; I372-F434 HydrophobicContact CG2-CG 4.48Å; I372-E435 CarbonylContact C-O 3.56Å; I372-E435 WeakPolarHBondContact CA-O 3.47Å; I372-L436 HydrophobicContact CD1-CG 4.5Å; I372-L436 HydrophobicContact CG1-CG 4.25Å; I372-L514 HydrophobicContact CD1-CD1 3.74Å; I372-L514 HydrophobicContact CD1-CD2 4.28Å
373R97.3Very high92.2Very high4 Ų430.2 Ų30.22%0.01518%0.181CC..EExtended strand (participates in β ladder)trans-89.7138.1160.5-69.3-170.5177.589.54.9108.3S297 L299 S300 H371 I386 H387 E435 D450S297-R373 PolarHBondContact OG-NH1 2.76Å; L299-R373 HydrophobicContact CB-CB 3.84Å; L299-R373 HydrophobicContact CB-CG 4.37Å; L299-R373 HydrophobicContact CD1-CB 3.71Å; L299-R373 HydrophobicContact CG-CB 4.4Å; S300-R373 VanDerWaalsContact CB-CZ 3.5Å; S300-R373 PolarHBondContact OG-NH2 3.18Å; H371-R373 PolarHBondContact NE2-NH1 3.31Å; R373-I386 HydrophobicContact CB-CG2 3.94Å; R373-I386 HydrophobicContact CG-CG2 4.27Å; R373-H387 CarbonylContact C-O 3.54Å; R373-H387 WeakPolarHBondContact CA-O 3.43Å; R373-E435 HydrophobicContact CB-CB 4.5Å; R373-E435 PolarHBondContact N-O 2.87Å; R373-E435 PolarHBondContact O-N 2.88Å; R373-D450 IonicContact CZ-OD1 2.67Å; R373-D450 IonicContact NH1-OD1 2.74Å; R373-D450 PolarHBondContact NH1-OD1 3.01Å; R373-D450 IonicContact NH2-OD1 3.18Å; R373-D450 PolarHBondContact NH2-OD1 2.88Å; R373-D450 IonicContact NH2-OD2 3.57Å
374M97.8Very high93.2Very high0 Ų023.5 Ų23.50%014%0.141CC..EExtended strand (participates in β ladder)trans-142147.9-177.957.3170.884.200112.2F350 L352 I372 I386 H387 V389 C419 V432 L433 F434 L537F350-M374 HydrophobicContact CE2-CE 4.1Å; F350-M374 HydrophobicContact CE2-SD 3.77Å; F350-M374 HydrophobicContact CZ-SD 3.63Å; L352-M374 HydrophobicContact CD1-CE 3.55Å; L352-M374 HydrophobicContact CD2-CE 4.11Å; L352-M374 HydrophobicContact CG-CE 4.01Å; I372-M374 HydrophobicContact CG2-CB 4.48Å; I372-M374 HydrophobicContact CG2-CE 4.37Å; M374-I386 CarbonylContact O-C 3.41Å; M374-I386 WeakPolarHBondContact O-CA 3.07Å; M374-H387 HydrophobicContact CG-CB 4.05Å; M374-H387 VanDerWaalsContact CG-O 3.3Å; M374-H387 WeakPolarHBondContact CG-O 3.18Å; M374-H387 PolarHBondContact N-O 3.43Å; M374-H387 PolarHBondContact O-N 3.21Å; M374-V389 HydrophobicContact CE-CG2 3.88Å; M374-C419 HydrophobicContact SD-CB 4.49Å; M374-V432 HydrophobicContact CB-CG1 4.37Å; M374-L433 WeakPolarHBondContact CA-O 3.34Å; M374-L433 WeakPolarHBondContact CB-O 3.4Å; M374-F434 HydrophobicContact CB-CD1 3.87Å; M374-F434 HydrophobicContact CB-CE1 4.23Å; M374-F434 HydrophobicContact CE-CD1 4.32Å; M374-F434 HydrophobicContact CE-CE1 4.17Å; M374-F434 HydrophobicContact SD-CE1 4.35Å; M374-L537 HydrophobicContact CB-CD2 4.32Å; M374-L537 HydrophobicContact CG-CD2 3.88Å; M374-L537 VanDerWaalsContact O-CD2 3.31Å; M374-L537 WeakPolarHBondContact O-CD2 3.42Å; M374-L537 HydrophobicContact SD-CD1 4.12Å; M374-L537 HydrophobicContact SD-CD2 4.29Å; M374-L537 HydrophobicContact SD-CG 4.5Å
375C97.8Very high94.2Very high0 Ų022.2 Ų22.20%013%0.127CC..EExtended strand (participates in β ladder)trans-153.7163.4178.256.30000111.7V382 I386 V432 L433 L537C375-V382 HydrophobicContact CB-CG1 3.77Å; C375-I386 HydrophobicContact CB-CG1 4.06Å; C375-V432 WeakPolarHBondContact O-CA 3.43Å; C375-L433 PolarHBondContact N-O 2.89Å; C375-L433 PolarHBondContact O-N 3.38Å; C375-L537 VanDerWaalsContact CA-CD2 3.49Å
376A97.8Very high94.8Very high0 Ų022.1 Ų22.10%013%0.126CC..EExtended strand (participates in β ladder)trans-66.4133.1159.300000109.4L383 S384 L421 C423 I430 G431A376-L383 HydrophobicContact CB-CB 4.11Å; A376-L383 PolarHBondContact O-N 2.65Å; A376-S384 PolarHBondContact N-OG 3.05Å; A376-L421 HydrophobicContact CB-CD1 3.93Å; A376-L421 HydrophobicContact CB-CD2 3.88Å; A376-C423 HydrophobicContact CB-CB 4.35Å; A376-I430 HydrophobicContact CB-CD1 4.33Å; A376-G431 WeakPolarHBondContact CA-O 3.41Å
377F96.7Very high95.1Very high5 Ų517.9 Ų17.92%0.02211%0.106CC..EExtended strand (participates in β ladder)trans-144.3141.4-177.1-175.4-110.6000109.4G379 Q381 V382 G431 L433 F457 P482 Y483F377-G379 VanDerWaalsContact CZ-C 3.48Å; F377-Q381 WeakPolarHBondContact CA-O 3.48Å; F377-Q381 VanDerWaalsContact CD2-C 3.43Å; F377-Q381 WeakPolarHBondContact CD2-O 3.42Å; F377-V382 HydrophobicContact CD2-CG2 4.29Å; F377-G431 PolarHBondContact N-O 2.85Å; F377-G431 PolarHBondContact O-N 3.29Å; F377-L433 HydrophobicContact CB-CB 3.58Å; F377-L433 HydrophobicContact CB-CD2 4.32Å; F377-L433 HydrophobicContact CD1-CB 4.23Å; F377-L433 HydrophobicContact CD1-CD2 4.29Å; F377-L433 HydrophobicContact CD2-CD2 3.98Å; F377-L433 HydrophobicContact CE2-CD2 4.35Å; F377-L433 HydrophobicContact CG-CB 3.98Å; F377-L433 HydrophobicContact CG-CD2 3.97Å; F377-F457 HydrophobicContact CB-CE2 4.05Å; F377-F457 AromaticContact CD1-CD2 3.9Å; F377-F457 HydrophobicContact CD1-CD2 3.9Å; F377-F457 AromaticContact CD1-CE2 3.75Å; F377-F457 HydrophobicContact CD1-CE2 3.75Å; F377-F457 HydrophobicContact CD1-CZ 4.49Å; F377-F457 HydrophobicContact CG-CE2 4.39Å; F377-P482 HydrophobicContact CZ-CB 4.43Å; F377-Y483 AromaticContact CE2-CE1 3.72Å; F377-Y483 HydrophobicContact CE2-CE1 3.72Å; F377-Y483 AromaticContact CE2-CZ 3.98Å; F377-Y483 HydrophobicContact CZ-CD1 4.36Å; F377-Y483 AromaticContact CZ-CE1 3.69Å; F377-Y483 HydrophobicContact CZ-CE1 3.69Å
378D93.8Very high95.4Very high24 Ų2417.5 Ų17.513%0.12810%0.103CC..  trans-1056.3-177.263.416.2000115T380 Q381 L383 N429D378-T380 WeakPolarHBondContact OD1-CA 3.26Å; D378-T380 PolarHBondContact OD1-N 3.48Å; D378-T380 PolarHBondContact OD1-OG1 3.37Å; D378-Q381 PolarHBondContact N-O 3.28Å; D378-Q381 PolarHBondContact OD1-N 3.06Å; D378-L383 HydrophobicContact CB-CD1 3.82Å; D378-N429 CarbonylContact C-O 3.48Å; D378-N429 WeakPolarHBondContact CA-O 3.5Å; D378-N429 VanDerWaalsContact O-CB 3.27Å; D378-N429 WeakPolarHBondContact O-CB 3.31Å
379G88.3Confident95.6Very high41 Ų4115.9 Ų15.942%0.42310%0.095SC..SBendtrans98-13.3-169.700000113.7F377F377-G379 VanDerWaalsContact CZ-C 3.48Å
380T89.1Confident95.7Very high86 Ų8617.7 Ų17.753%0.52810%0.101SC..SBendtrans-132.9-33.9-177.269.30000114.2D378 Y483D378-T380 WeakPolarHBondContact OD1-CA 3.26Å; D378-T380 PolarHBondContact OD1-N 3.48Å; D378-T380 PolarHBondContact OD1-OG1 3.37Å; T380-Y483 WeakPolarHBondContact O-CE1 3.43Å
381Q91.6Very high95.8Very high36 Ų3616.9 Ų16.917%0.16810%0.1CC..SBendtrans-142.6149.3-171.9-72.5173.59300111.9F377 D378 L383F377-Q381 WeakPolarHBondContact CA-O 3.48Å; F377-Q381 VanDerWaalsContact CD2-C 3.43Å; F377-Q381 WeakPolarHBondContact CD2-O 3.42Å; D378-Q381 PolarHBondContact N-O 3.28Å; D378-Q381 PolarHBondContact OD1-N 3.06Å; Q381-L383 HydrophobicContact CB-CD2 4.36Å
382V95Very high95.6Very high8 Ų818.7 Ų18.75%0.04811%0.113CC..BIsolated β-bridgetrans-77.5126.9170.6176.20000108.8L299 L302 Y310 C375 F377 S384 I386L299-V382 HydrophobicContact CD2-CG2 3.91Å; L302-V382 HydrophobicContact CD1-CG2 3.78Å; Y310-V382 HydrophobicContact CD1-CB 4.38Å; Y310-V382 HydrophobicContact CD1-CG1 3.67Å; Y310-V382 HydrophobicContact CE1-CB 3.79Å; Y310-V382 HydrophobicContact CE1-CG1 3.57Å; C375-V382 HydrophobicContact CB-CG1 3.77Å; F377-V382 HydrophobicContact CD2-CG2 4.29Å; V382-S384 WeakPolarHBondContact CG1-O 3.21Å; V382-I386 HydrophobicContact CG1-CD1 4.5Å; V382-I386 HydrophobicContact CG1-CG1 4.22Å
383L95.5Very high95.2Very high40 Ų4024.1 Ų24.121%0.20913%0.134CC..  trans-116.7-1.7-171-60.7-174.7000114.6Y315 A376 D378 Q381 S425 I430 T535Y315-L383 PolarHBondContact OH-O 2.93Å; A376-L383 HydrophobicContact CB-CB 4.11Å; A376-L383 PolarHBondContact O-N 2.65Å; D378-L383 HydrophobicContact CB-CD1 3.82Å; Q381-L383 HydrophobicContact CB-CD2 4.36Å; L383-S425 WeakPolarHBondContact CD1-OG 3.28Å; L383-I430 HydrophobicContact CD1-CD1 4.07Å; L383-T535 VanDerWaalsContact O-CG2 3.3Å; L383-T535 WeakPolarHBondContact O-CG2 3.36Å
384S96.4Very high94.8Very high0 Ų027.9 Ų27.90%016%0.157CC..SBendtrans-134.6176.2175.972.90000111Y315 A376 V382Y315-S384 VanDerWaalsContact CE2-C 3.47Å; Y315-S384 VanDerWaalsContact CZ-C 3.41Å; A376-S384 PolarHBondContact N-OG 3.05Å; V382-S384 WeakPolarHBondContact CG1-O 3.21Å
385N97.1Very high94.2Very high3 Ų332.9 Ų32.92%0.01619%0.192CC..  trans-55.6152.2160.168.9-63.7000111.2Y310 R311 Y315 L537Y310-N385 CarbonylContact O-C 3.47Å; Y310-N385 WeakPolarHBondContact O-CA 3.39Å; Y310-N385 WeakPolarHBondContact O-CB 3.44Å; R311-N385 VanDerWaalsContact O-CB 3.24Å; R311-N385 WeakPolarHBondContact O-CB 3.38Å; Y315-N385 HydrophobicContact CD2-CB 3.54Å; Y315-N385 VanDerWaalsContact CD2-N 3.34Å; Y315-N385 HydrophobicContact CE2-CB 4.14Å; Y315-N385 HydrophobicContact CG-CB 3.95Å; N385-L537 PolarHBondContact ND2-O 3.03Å; N385-L537 PolarHBondContact OD1-N 3.09Å; N385-L537 PolarHBondContact OD1-O 3.2Å
386I97.5Very high93.7Very high12 Ų1242.1 Ų42.16%0.06223%0.233CC..  trans-94.4109.3176.3-65.2165.4000107.8L299 L302 L303 Y310 R373 M374 C375 V382L299-I386 HydrophobicContact CB-CD1 4.09Å; L299-I386 HydrophobicContact CB-CG2 4.08Å; L299-I386 HydrophobicContact CD1-CG2 4.36Å; L299-I386 HydrophobicContact CD2-CD1 3.93Å; L299-I386 HydrophobicContact CD2-CG1 4.34Å; L302-I386 HydrophobicContact CB-CD1 4.1Å; L303-I386 HydrophobicContact CD1-CB 4.06Å; L303-I386 HydrophobicContact CD1-CG2 3.71Å; L303-I386 HydrophobicContact CD2-CB 4.22Å; L303-I386 HydrophobicContact CG-CB 4.12Å; L303-I386 HydrophobicContact CG-CD1 4.02Å; L303-I386 HydrophobicContact CG-CG2 4.25Å; Y310-I386 HydrophobicContact CD1-CD1 4.32Å; Y310-I386 HydrophobicContact CD2-CD1 4.48Å; Y310-I386 HydrophobicContact CG-CD1 3.95Å; Y310-I386 HydrophobicContact CG-CG1 4.48Å; Y310-I386 PolarHBondContact O-N 2.93Å; R373-I386 HydrophobicContact CB-CG2 3.94Å; R373-I386 HydrophobicContact CG-CG2 4.27Å; M374-I386 CarbonylContact O-C 3.41Å; M374-I386 WeakPolarHBondContact O-CA 3.07Å; C375-I386 HydrophobicContact CB-CG1 4.06Å; V382-I386 HydrophobicContact CG1-CD1 4.5Å; V382-I386 HydrophobicContact CG1-CG1 4.22Å
387H97.3Very high93.2Very high16 Ų1646 Ų467%0.07425%0.253CS..EExtended strand (participates in β ladder)trans-91.2140.2176.6-172.457.9000110.1R373 M374 L537 C539R373-H387 CarbonylContact C-O 3.54Å; R373-H387 WeakPolarHBondContact CA-O 3.43Å; M374-H387 HydrophobicContact CG-CB 4.05Å; M374-H387 VanDerWaalsContact CG-O 3.3Å; M374-H387 WeakPolarHBondContact CG-O 3.18Å; M374-H387 PolarHBondContact N-O 3.43Å; M374-H387 PolarHBondContact O-N 3.21Å; H387-L537 HydrophobicContact CB-CD2 4.22Å; H387-L537 HydrophobicContact CB-CG 3.81Å; H387-C539 PolarHBondContact NE2-N 2.95Å
388T96.8Very high92.7Very high25 Ų2548.1 Ų48.115%0.15327%0.267CS..EExtended strand (participates in β ladder)trans-116.2129.8-179.3-59.20000110.2H371 I372 I414 W639H371-T388 HydrophobicContact CB-CG2 4.07Å; I372-T388 WeakPolarHBondContact O-CA 3.45Å; T388-I414 HydrophobicContact CG2-CD1 4.34Å; T388-I414 WeakPolarHBondContact O-CD1 3.35Å; T388-W639 HydrophobicContact CG2-CZ3 4.23Å
389V97.8Very high92.6Very high0 Ų049.8 Ų49.80%027%0.274CS..EExtended strand (participates in β ladder)trans-122.9121.2173-173.40000109.7L352 H371 I372 M374 F403L352-V389 HydrophobicContact CD1-CB 3.98Å; L352-V389 HydrophobicContact CD1-CG1 4.18Å; L352-V389 HydrophobicContact CD1-CG2 4.22Å; H371-V389 CarbonylContact C-O 3.54Å; H371-V389 VanDerWaalsContact CA-O 3.24Å; H371-V389 WeakPolarHBondContact CA-O 3.29Å; H371-V389 WeakPolarHBondContact CB-O 3.24Å; I372-V389 PolarHBondContact N-O 2.68Å; I372-V389 PolarHBondContact O-N 3.44Å; M374-V389 HydrophobicContact CE-CG2 3.88Å; V389-F403 HydrophobicContact CG1-CD1 3.93Å
390R96.8Very high92.8Very high45 Ų4549 Ų4917%0.1726%0.261CS..EExtended strand (participates in β ladder)trans-76137.2178.1-179.5176.9-65177.83111.3S369 I414 L415 E645S369-R390 PolarHBondContact OG-NE 2.9Å; R390-I414 HydrophobicContact CB-CD1 4.44Å; R390-I414 HydrophobicContact CB-CG1 4.02Å; R390-I414 WeakPolarHBondContact CB-O 3.37Å; R390-I414 PolarHBondContact N-O 2.67Å; R390-L415 HydrophobicContact CB-CD2 4.03Å; R390-L415 HydrophobicContact CG-CD2 4.1Å; R390-E645 IonicContact CZ-OE1 2.87Å; R390-E645 IonicContact CZ-OE2 2.71Å; R390-E645 IonicContact NH1-OE1 2.65Å; R390-E645 PolarHBondContact NH1-OE1 3.31Å; R390-E645 IonicContact NH1-OE2 3.36Å; R390-E645 PolarHBondContact NH1-OE2 3.43Å; R390-E645 IonicContact NH2-OE1 2.88Å; R390-E645 PolarHBondContact NH2-OE1 3.02Å; R390-E645 IonicContact NH2-OE2 3.97Å; R390-E645 PolarHBondContact NH2-OE2 3.38Å
391A96.3Very high93.1Very high9 Ų945 Ų457%0.07424%0.236CC..PPolyproline II helixtrans-86.8137.217600000112.2R370 W401 F403R370-A391 HydrophobicContact CB-CB 4.06Å; R370-A391 WeakPolarHBondContact O-CB 3.15Å; R370-A391 PolarHBondContact O-N 3.48Å; A391-W401 HydrophobicContact CB-CB 3.82Å; A391-W401 HydrophobicContact CB-CD2 4.3Å; A391-W401 HydrophobicContact CB-CE3 4.12Å; A391-W401 HydrophobicContact CB-CG 4.19Å; A391-F403 HydrophobicContact CB-CD1 4.32Å; A391-F403 HydrophobicContact CB-CE1 3.66Å; A391-F403 HydrophobicContact CB-CZ 4.03Å
392S93Very high93.3Very high39 Ų3946.1 Ų46.127%0.27324%0.243SC..EExtended strand (participates in β ladder)trans-84.4145.4158.769.20000110.4N402S392-N402 PolarHBondContact N-O 3.36Å; S392-N402 PolarHBondContact O-N 3.38Å; S392-N402 PolarHBondContact OG-O 2.9Å
393Y90.4Very high93.3Very high114 Ų11446.4 Ų46.445%0.44724%0.244SC..EExtended strand (participates in β ladder)trans-143.8171.5177.176.2-76.6000110.5R370R370-Y393 VanDerWaalsContact NH1-CE1 3.34Å; R370-Y393 PolarHBondContact NH1-OH 2.99Å
394T88.1Confident93.2Very high82 Ų8246.1 Ų46.150%0.50325%0.245SC..EExtended strand (participates in β ladder)trans-125.5137.9174.9-49.90000109.2K396 N397T394-K396 HydrophobicContact CG2-CB 4.21Å; T394-K396 HydrophobicContact CG2-CG 4.44Å; T394-K396 PolarHBondContact O-N 3.44Å; T394-K396 VanDerWaalsContact O-N 3.1Å; T394-N397 CarbonylContact O-C 3.18Å; T394-N397 PolarHBondContact O-N 3.26Å
395S85.6Confident92.8Very high106 Ų10648.1 Ų48.174%0.74126%0.258SS*.THydrogen-bonded Turntrans-54.8-29.917853.20000113.7N397S395-N397 VanDerWaalsContact C-N 3.26Å; S395-N397 PolarHBondContact O-N 3.33Å
396K87.8Confident92.3Very high194 Ų19460.2 Ų60.284%0.84330%0.303SS*.THydrogen-bonded Turntrans-68.5-15.9174.1-62.2-176.7178.8-179.60114.6T394T394-K396 HydrophobicContact CG2-CB 4.21Å; T394-K396 HydrophobicContact CG2-CG 4.44Å; T394-K396 PolarHBondContact O-N 3.44Å; T394-K396 VanDerWaalsContact O-N 3.1Å
397N87.2Confident91.5Very high80 Ų8065.2 Ų65.243%0.42833%0.328SS..EExtended strand (participates in β ladder)trans-15570.9-177.8-174.5-3.6000111.1T394 S395 K399 T400T394-N397 CarbonylContact O-C 3.18Å; T394-N397 PolarHBondContact O-N 3.26Å; S395-N397 VanDerWaalsContact C-N 3.26Å; S395-N397 PolarHBondContact O-N 3.33Å; N397-K399 VanDerWaalsContact C-N 3.27Å; N397-K399 PolarHBondContact O-N 3.13Å; N397-T400 WeakPolarHBondContact ND2-CB 3.39Å; N397-T400 PolarHBondContact ND2-OG1 3.35Å; N397-T400 PolarHBondContact O-N 2.99Å; N397-T400 VanDerWaalsContact O-N 3.16Å; N397-T400 WeakPolarHBondContact OD1-CB 3.21Å; N397-T400 PolarHBondContact OD1-N 3.1Å; N397-T400 PolarHBondContact OD1-OG1 3.37Å
398P86.2Confident90.4Very high50 Ų5071.8 Ų71.833%0.32537%0.369SS..EExtended strand (participates in β ladder)trans-72.2-16.8-174.129.9-36.1000114.1T400 W401P398-T400 PolarHBondContact O-N 3.35Å; P398-W401 PolarHBondContact O-NE1 3.12Å
399K90.2Very high89.7Confident60 Ų6073.9 Ų73.926%0.26139%0.385SS..EExtended strand (participates in β ladder)trans-79.71172-65.8-150.3170.8-163.30113.3K356 M357 I358 N397 E490K356-K399 CarbonylContact C-O 3.56Å; M357-K399 HydrophobicContact CE-CD 4.49Å; M357-K399 PolarHBondContact N-O 3.35Å; I358-K399 PolarHBondContact N-O 2.72Å; I358-K399 WeakPolarHBondContact O-CB 3.39Å; I358-K399 WeakPolarHBondContact O-CD 3.39Å; I358-K399 WeakPolarHBondContact O-CG 3.49Å; N397-K399 VanDerWaalsContact C-N 3.27Å; N397-K399 PolarHBondContact O-N 3.13Å; K399-E490 IonicContact NZ-OE1 3.03Å; K399-E490 PolarHBondContact NZ-OE1 3.13Å
400T93.9Very high89.2Confident24 Ų2476.8 Ų76.815%0.14740%0.4CS..EExtended strand (participates in β ladder)trans-120.7120.1176.4-56.60000110.8C355 K356 N397 P398C355-T400 WeakPolarHBondContact O-CA 3.18Å; K356-T400 HydrophobicContact CG-CG2 4.19Å; N397-T400 WeakPolarHBondContact ND2-CB 3.39Å; N397-T400 PolarHBondContact ND2-OG1 3.35Å; N397-T400 PolarHBondContact O-N 2.99Å; N397-T400 VanDerWaalsContact O-N 3.16Å; N397-T400 WeakPolarHBondContact OD1-CB 3.21Å; N397-T400 PolarHBondContact OD1-N 3.1Å; N397-T400 PolarHBondContact OD1-OG1 3.37Å; P398-T400 PolarHBondContact O-N 3.35Å
401W95.5Very high88.9Confident1 Ų176.4 Ų76.40%0.00440%0.401CS..EExtended strand (participates in β ladder)trans-112.8138.8-175.9-60.14.9000108.4S354 C355 I358 R370 A391 P398 L436 G437 V438 C453S354-W401 CarbonylContact C-O 3.56Å; S354-W401 WeakPolarHBondContact CA-O 3.21Å; S354-W401 WeakPolarHBondContact CB-O 3.35Å; C355-W401 HydrophobicContact CB-CB 4.09Å; C355-W401 HydrophobicContact CB-CG 4.49Å; C355-W401 PolarHBondContact N-O 3.31Å; C355-W401 PolarHBondContact O-N 3.23Å; I358-W401 HydrophobicContact CB-CZ2 4.21Å; I358-W401 HydrophobicContact CG2-CH2 3.93Å; I358-W401 HydrophobicContact CG2-CZ2 3.61Å; R370-W401 HydrophobicContact CB-CD2 4.18Å; R370-W401 HydrophobicContact CB-CE3 4.22Å; R370-W401 HydrophobicContact CB-CH2 4.2Å; R370-W401 HydrophobicContact CB-CZ2 4.15Å; R370-W401 HydrophobicContact CB-CZ3 4.23Å; R370-W401 HydrophobicContact CG-CH2 4.3Å; R370-W401 HydrophobicContact CG-CZ2 3.88Å; A391-W401 HydrophobicContact CB-CB 3.82Å; A391-W401 HydrophobicContact CB-CD2 4.3Å; A391-W401 HydrophobicContact CB-CE3 4.12Å; A391-W401 HydrophobicContact CB-CG 4.19Å; P398-W401 PolarHBondContact O-NE1 3.12Å; W401-L436 HydrophobicContact CZ3-CB 4.16Å; W401-G437 WeakPolarHBondContact CH2-O 3.36Å; W401-V438 HydrophobicContact CH2-CG2 3.92Å; W401-V438 HydrophobicContact CZ2-CG2 4.06Å; W401-C453 HydrophobicContact CH2-CB 4.43Å
402N95.4Very high88.8Confident61 Ų6177.9 Ų77.933%0.32641%0.41SS..EExtended strand (participates in β ladder)trans-132.1144.5-176.2-49.3-90.8000110.1S392S392-N402 PolarHBondContact N-O 3.36Å; S392-N402 PolarHBondContact O-N 3.38Å; S392-N402 PolarHBondContact OG-O 2.9Å
403F95.2Very high88.9Confident13 Ų1376.1 Ų76.16%0.05740%0.397CS..  trans-117.7165.9-177.1-51-86.4000110.5L352 W353 I372 V389 A391L352-F403 HydrophobicContact CB-CB 3.88Å; L352-F403 HydrophobicContact CB-CD2 3.67Å; L352-F403 HydrophobicContact CB-CE2 4.37Å; L352-F403 HydrophobicContact CB-CG 3.76Å; L352-F403 HydrophobicContact CD1-CD1 3.99Å; L352-F403 HydrophobicContact CD1-CD2 4.36Å; L352-F403 HydrophobicContact CD1-CE1 4.22Å; L352-F403 HydrophobicContact CD1-CG 4.07Å; W353-F403 PolarHBondContact O-N 3.22Å; I372-F403 HydrophobicContact CD1-CE1 4.11Å; I372-F403 HydrophobicContact CD1-CE2 3.95Å; I372-F403 HydrophobicContact CD1-CZ 3.45Å; I372-F403 VanDerWaalsContact CD1-CZ 3.45Å; I372-F403 HydrophobicContact CG1-CE1 4.09Å; I372-F403 HydrophobicContact CG1-CZ 3.75Å; V389-F403 HydrophobicContact CG1-CD1 3.93Å; A391-F403 HydrophobicContact CB-CD1 4.32Å; A391-F403 HydrophobicContact CB-CE1 3.66Å; A391-F403 HydrophobicContact CB-CZ 4.03Å
404S92.4Very high89.1Confident34 Ų3471.8 Ų71.824%0.23838%0.382CS..SBendtrans47.856.8-174.6-57.80000113.6L415 G417S404-L415 WeakPolarHBondContact CA-O 3.31Å; S404-L415 PolarHBondContact N-O 2.86Å; S404-L415 VanDerWaalsContact N-O 3.1Å; S404-G417 PolarHBondContact OG-N 3.33Å
405P89.3Confident89.4Confident42 Ų4269.7 Ų69.727%0.27337%0.367SS..  trans-57.5143.9177.926.2-35.5000111.6M407 L411 L415P405-M407 PolarHBondContact O-N 3.14Å; P405-L411 HydrophobicContact CG-CD1 3.97Å; P405-L415 HydrophobicContact CG-CB 4.43Å; P405-L415 HydrophobicContact CG-CD1 4.34Å
406R85.8Confident89.9Confident258 Ų25865.3 Ų65.397%0.97434%0.335SS*.  trans-72.4121.4177.2-64.6-175.2-176.7-174.41.1109.9
407M81.2Confident90.3Very high117 Ų11756 Ų5658%0.57630%0.295SS*.  trans-130.5161.4179.4-157.4163-178.700110.2P405 S409P405-M407 PolarHBondContact O-N 3.14Å; M407-S409 WeakPolarHBondContact CE-OG 3.47Å; M407-S409 WeakPolarHBondContact CG-OG 3.49Å; M407-S409 PolarHBondContact SD-OG 2.94Å
408T73.8Confident90.7Very high154 Ų15454 Ų5495%0.94528%0.284SS*.SBendtrans-88-27.6177.544.70000113.1
409S81.8Confident91.3Very high68 Ų6851.6 Ų51.648%0.47627%0.269SS..SBendtrans-84.7-179.6172.259.90000111.7M407 L411M407-S409 WeakPolarHBondContact CE-OG 3.47Å; M407-S409 WeakPolarHBondContact CG-OG 3.49Å; M407-S409 PolarHBondContact SD-OG 2.94Å; S409-L411 PolarHBondContact O-N 3.49Å
410I86.9Confident91.6Very high62 Ų6248.8 Ų48.832%0.31826%0.256SS..PPolyproline II helixtrans-51.7137.3160.1-60.7164000108.6L596I410-L596 HydrophobicContact CD1-CB 4.39Å; I410-L596 HydrophobicContact CD1-CD2 3.75Å; I410-L596 HydrophobicContact CG1-CD2 3.9Å
411L91.4Very high91.8Very high37 Ų3747.6 Ų47.619%0.19425%0.249CC..PPolyproline II helixtrans-77.7125.6172.7179.768.4000109.1P405 S409 L415 D416 R592P405-L411 HydrophobicContact CG-CD1 3.97Å; S409-L411 PolarHBondContact O-N 3.49Å; L411-L415 HydrophobicContact CD1-CB 3.92Å; L411-L415 HydrophobicContact CG-CB 4.43Å; L411-D416 HydrophobicContact CD2-CB 3.95Å; L411-D416 HydrophobicContact CG-CB 4.47Å; L411-R592 PolarHBondContact O-NH2 2.99Å
412P93.9Very high91.9Very high39 Ų3947.7 Ų47.725%0.25325%0.25SC..PPolyproline II helixtrans-57.7138.1174.3-27.336.3000112.3I414 L415 D416 D589P412-I414 VanDerWaalsContact C-N 3.26Å; P412-I414 HydrophobicContact CB-CG2 4.21Å; P412-I414 PolarHBondContact O-N 3.09Å; P412-L415 HydrophobicContact CB-CD1 4.47Å; P412-L415 HydrophobicContact CG-CD1 4.31Å; P412-L415 PolarHBondContact O-N 3.25Å; P412-D416 PolarHBondContact O-N 2.95Å; P412-D589 WeakPolarHBondContact CA-OD1 3.35Å; P412-D589 VanDerWaalsContact CA-OD2 3.28Å; P412-D589 WeakPolarHBondContact CA-OD2 3.47Å
413T94.3Very high91.9Very high3 Ų344.9 Ų44.92%0.01823%0.234CC..G310 helixtrans-46.9-46.4176.949.50000113L415 D416 C542 T585 L588 D589T413-L415 PolarHBondContact O-N 2.91Å; T413-L415 VanDerWaalsContact O-N 3.12Å; T413-D416 WeakPolarHBondContact O-CB 3.24Å; T413-D416 PolarHBondContact O-N 3.22Å; T413-C542 WeakPolarHBondContact CG2-SG 3.5Å; T413-T585 PolarHBondContact OG1-O 3.01Å; T413-L588 HydrophobicContact CG2-CD2 4.1Å; T413-L588 HydrophobicContact CG2-CG 4.27Å; T413-D589 WeakPolarHBondContact CB-OD2 3.43Å; T413-D589 VanDerWaalsContact N-CG 3.32Å; T413-D589 PolarHBondContact N-OD1 3.24Å; T413-D589 VanDerWaalsContact N-OD1 3.12Å; T413-D589 PolarHBondContact N-OD2 3.16Å; T413-D589 PolarHBondContact OG1-OD2 3.32Å
414I94.8Very high91.8Very high23 Ų2347.2 Ų47.212%0.11825%0.248CC..G310 helixtrans-63.8-15.3-179.9-16954.4000113.5T388 R390 P412 T585T388-I414 HydrophobicContact CG2-CD1 4.34Å; T388-I414 WeakPolarHBondContact O-CD1 3.35Å; R390-I414 HydrophobicContact CB-CD1 4.44Å; R390-I414 HydrophobicContact CB-CG1 4.02Å; R390-I414 WeakPolarHBondContact CB-O 3.37Å; R390-I414 PolarHBondContact N-O 2.67Å; P412-I414 VanDerWaalsContact C-N 3.26Å; P412-I414 HydrophobicContact CB-CG2 4.21Å; P412-I414 PolarHBondContact O-N 3.09Å; I414-T585 HydrophobicContact CB-CG2 4.47Å
415L95.3Very high91.8Very high38 Ų3846.9 Ų46.920%0.19925%0.246CC..G310 helixtrans-105.9-4.2174.8-64.7173.7000113.3R390 S404 P405 L411 P412 T413 G417R390-L415 HydrophobicContact CB-CD2 4.03Å; R390-L415 HydrophobicContact CG-CD2 4.1Å; S404-L415 WeakPolarHBondContact CA-O 3.31Å; S404-L415 PolarHBondContact N-O 2.86Å; S404-L415 VanDerWaalsContact N-O 3.1Å; P405-L415 HydrophobicContact CG-CB 4.43Å; P405-L415 HydrophobicContact CG-CD1 4.34Å; L411-L415 HydrophobicContact CD1-CB 3.92Å; L411-L415 HydrophobicContact CG-CB 4.43Å; P412-L415 HydrophobicContact CB-CD1 4.47Å; P412-L415 HydrophobicContact CG-CD1 4.31Å; P412-L415 PolarHBondContact O-N 3.25Å; T413-L415 PolarHBondContact O-N 2.91Å; T413-L415 VanDerWaalsContact O-N 3.12Å; L415-G417 PolarHBondContact O-N 3.39Å
416D95.4Very high91.8Very high13 Ų1351.3 Ų51.37%0.0727%0.266CS..  trans-85.395-175.4-168.310.5000111.7L411 P412 T413 D418 C539 S541L411-D416 HydrophobicContact CD2-CB 3.95Å; L411-D416 HydrophobicContact CG-CB 4.47Å; P412-D416 PolarHBondContact O-N 2.95Å; T413-D416 WeakPolarHBondContact O-CB 3.24Å; T413-D416 PolarHBondContact O-N 3.22Å; D416-D418 PolarHBondContact O-N 3.04Å; D416-D418 WeakPolarHBondContact OD1-CB 3.35Å; D416-D418 PolarHBondContact OD1-N 2.86Å; D416-D418 VanDerWaalsContact OD1-N 3.12Å; D416-C539 HydrophobicContact CB-CB 4.09Å; D416-S541 WeakPolarHBondContact OD2-CB 3.32Å; D416-S541 PolarHBondContact OD2-OG 3.26Å
417G96.1Very high92Very high0 Ų040.4 Ų40.40%023%0.229CC..  trans-72.55.4173.800000114.8N351 L352 S404 L415 C419N351-G417 CarbonylContact C-O 3.55Å; N351-G417 VanDerWaalsContact CA-O 3.28Å; N351-G417 WeakPolarHBondContact CA-O 3.5Å; L352-G417 PolarHBondContact N-O 3.44Å; S404-G417 PolarHBondContact OG-N 3.33Å; L415-G417 PolarHBondContact O-N 3.39Å; G417-C419 PolarHBondContact O-N 3.02Å
418D96.5Very high92.3Very high37 Ų3739 Ų3920%0.19823%0.229CC..EExtended strand (participates in β ladder)trans-91.891179.6-155.460.5000111.1F350 N351 D416 K519 C539 L540F350-D418 CarbonylContact O-C 3.51Å; N351-D418 PolarHBondContact ND2-OD1 2.91Å; D416-D418 PolarHBondContact O-N 3.04Å; D416-D418 WeakPolarHBondContact OD1-CB 3.35Å; D416-D418 PolarHBondContact OD1-N 2.86Å; D416-D418 VanDerWaalsContact OD1-N 3.12Å; D418-K519 WeakPolarHBondContact OD1-CE 3.4Å; D418-K519 IonicContact OD1-NZ 2.71Å; D418-K519 PolarHBondContact OD1-NZ 2.71Å; D418-K519 IonicContact OD2-NZ 2.82Å; D418-K519 PolarHBondContact OD2-NZ 3.41Å; D418-C539 CarbonylContact O-C 3.58Å; D418-C539 WeakPolarHBondContact O-CA 3.48Å; D418-L540 WeakPolarHBondContact O-CB 3.5Å; D418-L540 PolarHBondContact O-N 3.3Å; D418-L540 VanDerWaalsContact OD2-CD1 3.31Å; D418-L540 WeakPolarHBondContact OD2-CD1 3.34Å
419C97.8Very high93.1Very high0 Ų035.4 Ų35.40%020%0.204CC..EExtended strand (participates in β ladder)trans-111.5163.8-166.9-51.30000113.9C349 F350 M374 G417 H538C349-C419 WeakPolarHBondContact CA-O 3.44Å; F350-C419 HydrophobicContact CD2-CB 4.15Å; F350-C419 HydrophobicContact CE1-CB 4.14Å; F350-C419 HydrophobicContact CE2-CB 3.64Å; F350-C419 HydrophobicContact CZ-CB 3.64Å; F350-C419 PolarHBondContact N-O 2.98Å; F350-C419 PolarHBondContact O-N 3.19Å; F350-C419 VanDerWaalsContact O-O 3.13Å; M374-C419 HydrophobicContact SD-CB 4.49Å; G417-C419 PolarHBondContact O-N 3.02Å; C419-H538 CarbonylContact C-O 3.5Å; C419-H538 WeakPolarHBondContact CA-O 3.38Å
420F97.9Very high93.7Very high0 Ų032.2 Ų32.20%018%0.181CC..EExtended strand (participates in β ladder)trans-126.7146.5163.672.1-87.6000110.6V348 R422 L529 L532 L536 L537 H538 L540 V543 L546V348-F420 CarbonylContact O-C 3.49Å; V348-F420 VanDerWaalsContact O-CA 3.28Å; V348-F420 WeakPolarHBondContact O-CA 3.2Å; F420-R422 HydrophobicContact CD2-CG 4.3Å; F420-R422 HydrophobicContact CE2-CG 4.49Å; F420-L529 HydrophobicContact CB-CD1 4.29Å; F420-L529 HydrophobicContact CB-CD2 4.1Å; F420-L529 HydrophobicContact CD1-CD2 3.77Å; F420-L529 HydrophobicContact CD2-CD2 3.52Å; F420-L529 HydrophobicContact CE1-CD2 4.05Å; F420-L529 HydrophobicContact CE2-CD2 3.83Å; F420-L529 HydrophobicContact CG-CD2 3.49Å; F420-L529 VanDerWaalsContact CG-CD2 3.49Å; F420-L529 HydrophobicContact CZ-CD2 4.08Å; F420-L532 HydrophobicContact CE1-CD1 4.44Å; F420-L532 HydrophobicContact CE2-CD1 4.03Å; F420-L532 HydrophobicContact CZ-CD1 3.67Å; F420-L536 HydrophobicContact CE2-CB 4.42Å; F420-L536 HydrophobicContact CE2-CD2 4.39Å; F420-L536 HydrophobicContact CE2-CG 4.32Å; F420-L536 HydrophobicContact CZ-CD2 4.12Å; F420-L536 HydrophobicContact CZ-CG 4.31Å; F420-L537 WeakPolarHBondContact O-CA 3.28Å; F420-L537 WeakPolarHBondContact O-CD1 3.5Å; F420-H538 WeakPolarHBondContact CD1-O 3.48Å; F420-H538 HydrophobicContact CE1-CB 3.67Å; F420-H538 HydrophobicContact CZ-CB 3.81Å; F420-H538 PolarHBondContact N-O 2.92Å; F420-H538 PolarHBondContact O-N 2.68Å; F420-L540 HydrophobicContact CB-CD2 3.87Å; F420-L540 HydrophobicContact CB-CG 4.18Å; F420-L540 HydrophobicContact CD1-CD2 3.95Å; F420-L540 HydrophobicContact CD1-CG 4.21Å; F420-L540 HydrophobicContact CG-CD2 4.29Å; F420-V543 HydrophobicContact CD1-CG2 3.67Å; F420-V543 HydrophobicContact CE1-CG2 3.35Å; F420-V543 HydrophobicContact CZ-CG2 4.16Å; F420-L546 HydrophobicContact CZ-CD1 4.38Å
421L97.9Very high94.2Very high0 Ų029.2 Ų29.20%017%0.166CC..EExtended strand (participates in β ladder)trans-116.1124.8162.3175.662.7000109.2C347 V348 F350 A376 C423 V432 L460 L537C347-L421 CarbonylContact C-O 3.49Å; C347-L421 WeakPolarHBondContact CA-O 3.42Å; V348-L421 HydrophobicContact CG2-CB 3.99Å; V348-L421 PolarHBondContact N-O 3.36Å; V348-L421 PolarHBondContact O-N 3.16Å; F350-L421 HydrophobicContact CE1-CB 4.37Å; A376-L421 HydrophobicContact CB-CD1 3.93Å; A376-L421 HydrophobicContact CB-CD2 3.88Å; L421-C423 HydrophobicContact CD1-CB 4.34Å; L421-C423 HydrophobicContact CG-CB 4.35Å; L421-V432 HydrophobicContact CD2-CG2 3.92Å; L421-L460 HydrophobicContact CD2-CD1 4.14Å; L421-L537 HydrophobicContact CB-CD1 4.15Å; L421-L537 HydrophobicContact CD1-CB 3.87Å
422R96.8Very high94.5Very high3 Ų327.5 Ų27.51%0.01116%0.157CC..EExtended strand (participates in β ladder)trans-99.4134.5155.3-73.6172.764.283.6-17.4108.1R342 V344 N346 C347 F420 L529 L532 P533 T535 L536R342-R422 PolarHBondContact O-NH1 3.37Å; R342-R422 PolarHBondContact O-NH2 2.82Å; R342-R422 VanDerWaalsContact O-NH2 3.11Å; V344-R422 HydrophobicContact CG2-CB 4.31Å; V344-R422 HydrophobicContact CG2-CG 4.29Å; N346-R422 CarbonylContact O-C 3.6Å; N346-R422 WeakPolarHBondContact O-CA 3.45Å; C347-R422 HydrophobicContact CB-CG 4.45Å; F420-R422 HydrophobicContact CD2-CG 4.3Å; F420-R422 HydrophobicContact CE2-CG 4.49Å; R422-L529 WeakPolarHBondContact CD-O 3.32Å; R422-L529 PolarHBondContact NE-O 2.76Å; R422-L529 VanDerWaalsContact NE-O 3.17Å; R422-L529 PolarHBondContact NH1-O 3.47Å; R422-L532 PolarHBondContact NE-O 3.23Å; R422-L532 PolarHBondContact NH2-O 3.12Å; R422-P533 PolarHBondContact NE-O 3.01Å; R422-T535 CarbonylContact O-C 3.58Å; R422-T535 VanDerWaalsContact O-CA 3.25Å; R422-T535 WeakPolarHBondContact O-CA 3.27Å; R422-L536 PolarHBondContact N-O 3.38Å; R422-L536 PolarHBondContact O-N 3.34Å
423C95.4Very high94.7Very high1 Ų125.6 Ų25.61%0.00715%0.145CC..EExtended strand (participates in β ladder)trans-154.6128.7168.2-174.30000110.1N346 A376 L421 S425 D534 T535N346-C423 WeakPolarHBondContact CB-O 3.33Å; N346-C423 PolarHBondContact N-O 3.31Å; N346-C423 PolarHBondContact O-N 2.89Å; A376-C423 HydrophobicContact CB-CB 4.35Å; L421-C423 HydrophobicContact CD1-CB 4.34Å; L421-C423 HydrophobicContact CG-CB 4.35Å; C423-S425 VanDerWaalsContact SG-CB 3.56Å; C423-D534 CarbonylContact C-O 3.53Å; C423-D534 WeakPolarHBondContact CA-O 3.39Å; C423-D534 PolarHBondContact N-O 2.9Å; C423-T535 HydrophobicContact CB-CG2 4.2Å
424N93.8Very high94.9Very high62 Ų6225.5 Ų25.533%0.33214%0.144SC..  trans-97.617178.6-147.816.5000113.6V344 R345 D534V344-N424 WeakPolarHBondContact CA-OD1 3.3Å; V344-N424 HydrophobicContact CB-CB 4.11Å; V344-N424 HydrophobicContact CG1-CB 4.16Å; R345-N424 PolarHBondContact N-OD1 3.02Å; N424-D534 HydrophobicContact CB-CB 4.02Å; N424-D534 PolarHBondContact N-O 3.14Å; N424-D534 PolarHBondContact ND2-OD2 2.83Å
425S92.4Very high95Very high28 Ų2824.4 Ų24.420%0.19614%0.139CC..  trans-60.2144177179.90000112.4L383 C423 S427L383-S425 WeakPolarHBondContact CD1-OG 3.28Å; C423-S425 VanDerWaalsContact SG-CB 3.56Å; S425-S427 PolarHBondContact OG-N 2.92Å
426L89.1Confident95Very high135 Ų13522.6 Ų22.671%0.70713%0.129SC*.  trans-88.4-8177.9-63.3-179000114.1R345R345-L426 PolarHBondContact NH1-O 3.24Å
427S90.1Very high95Very high28 Ų2822 Ų2220%0.19613%0.126CC..  trans-58.2133.5-176.5177.10000112.3S425 N429 I430S425-S427 PolarHBondContact OG-N 2.92Å; S427-N429 PolarHBondContact O-N 3.17Å; S427-N429 PolarHBondContact OG-N 2.75Å; S427-I430 VanDerWaalsContact O-CG2 3.29Å; S427-I430 WeakPolarHBondContact O-CG2 3.44Å; S427-I430 PolarHBondContact O-N 2.87Å
428P86.9Confident94.9Very high88 Ų8822 Ų2257%0.57113%0.126SC*.THydrogen-bonded Turntrans-69.3-18.9174.130.6-35.9000112.7K459 T461P428-K459 WeakPolarHBondContact O-CE 3.44Å; P428-T461 PolarHBondContact O-OG1 2.96Å
429N90.4Very high94.8Very high78 Ų7820.6 Ų20.642%0.41712%0.119SC..THydrogen-bonded Turntrans-102.422.9179.2-71.1-28000112.3D378 S427 G431 F457D378-N429 CarbonylContact C-O 3.48Å; D378-N429 WeakPolarHBondContact CA-O 3.5Å; D378-N429 VanDerWaalsContact O-CB 3.27Å; D378-N429 WeakPolarHBondContact O-CB 3.31Å; S427-N429 PolarHBondContact O-N 3.17Å; S427-N429 PolarHBondContact OG-N 2.75Å; N429-G431 PolarHBondContact O-N 2.93Å; N429-F457 WeakPolarHBondContact O-CZ 3.26Å
430I94.9Very high94.6Very high1 Ų120.9 Ų20.91%0.00512%0.12CC..  trans-61.4130.8172.9-174.260.3000111.6A376 L383 S427 L460A376-I430 HydrophobicContact CB-CD1 4.33Å; L383-I430 HydrophobicContact CD1-CD1 4.07Å; S427-I430 VanDerWaalsContact O-CG2 3.29Å; S427-I430 WeakPolarHBondContact O-CG2 3.44Å; S427-I430 PolarHBondContact O-N 2.87Å; I430-L460 PolarHBondContact O-N 3.29Å
431G96.2Very high94.2Very high0 Ų022.9 Ų22.90%013%0.131CC..EExtended strand (participates in β ladder)trans-154.1179.3178.700000113.6A376 F377 N429 F457 L458A376-G431 WeakPolarHBondContact CA-O 3.41Å; F377-G431 PolarHBondContact N-O 2.85Å; F377-G431 PolarHBondContact O-N 3.29Å; N429-G431 PolarHBondContact O-N 2.93Å; G431-F457 VanDerWaalsContact CA-CE2 3.45Å; G431-F457 VanDerWaalsContact CA-CZ 3.48Å; G431-L458 CarbonylContact C-O 3.6Å; G431-L458 WeakPolarHBondContact CA-O 3.22Å
432V98Very high93.6Very high0 Ų024.9 Ų24.90%014%0.138CC..EExtended strand (participates in β ladder)trans-97.3118.9166.7-168.60000108.4F350 M374 C375 L421 F434 L458 L460F350-V432 HydrophobicContact CE1-CG2 4.26Å; F350-V432 HydrophobicContact CZ-CG1 4.25Å; M374-V432 HydrophobicContact CB-CG1 4.37Å; C375-V432 WeakPolarHBondContact O-CA 3.43Å; L421-V432 HydrophobicContact CD2-CG2 3.92Å; V432-F434 HydrophobicContact CB-CE1 4.47Å; V432-F434 HydrophobicContact CB-CE2 3.84Å; V432-F434 HydrophobicContact CB-CZ 3.78Å; V432-F434 HydrophobicContact CG1-CD1 4.18Å; V432-F434 HydrophobicContact CG1-CD2 4.35Å; V432-F434 HydrophobicContact CG1-CE1 3.6Å; V432-F434 HydrophobicContact CG1-CE2 3.8Å; V432-F434 HydrophobicContact CG1-CZ 3.39Å; V432-L458 PolarHBondContact N-O 2.96Å; V432-L458 PolarHBondContact O-N 3.16Å; V432-L460 HydrophobicContact CG2-CD1 4.34Å; V432-L460 HydrophobicContact CG2-CD2 4.23Å; V432-L460 HydrophobicContact CG2-CG 4.45Å
433L98.1Very high93.1Very high0 Ų029.4 Ų29.40%016%0.163CC..EExtended strand (participates in β ladder)trans-84.5136.4167.4175.164.4000109L299 M374 C375 F377 W455 F457 P482L299-L433 HydrophobicContact CD1-CD2 4.43Å; L299-L433 HydrophobicContact CD2-CD2 4.28Å; M374-L433 WeakPolarHBondContact CA-O 3.34Å; M374-L433 WeakPolarHBondContact CB-O 3.4Å; C375-L433 PolarHBondContact N-O 2.89Å; C375-L433 PolarHBondContact O-N 3.38Å; F377-L433 HydrophobicContact CB-CB 3.58Å; F377-L433 HydrophobicContact CB-CD2 4.32Å; F377-L433 HydrophobicContact CD1-CB 4.23Å; F377-L433 HydrophobicContact CD1-CD2 4.29Å; F377-L433 HydrophobicContact CD2-CD2 3.98Å; F377-L433 HydrophobicContact CE2-CD2 4.35Å; F377-L433 HydrophobicContact CG-CB 3.98Å; F377-L433 HydrophobicContact CG-CD2 3.97Å; L433-W455 HydrophobicContact CD1-CE3 3.85Å; L433-F457 HydrophobicContact CB-CD2 4.28Å; L433-P482 HydrophobicContact CD1-CB 4Å; L433-P482 HydrophobicContact CD1-CG 3.93Å; L433-P482 HydrophobicContact CD2-CB 3.98Å; L433-P482 HydrophobicContact CD2-CG 3.78Å; L433-P482 HydrophobicContact CG-CG 4.4Å
434F98.1Very high92.3Very high0 Ų033.6 Ų33.60%019%0.192CC..EExtended strand (participates in β ladder)trans-123.7114.9174.1-57.1-81.8000109.1F350 L352 I372 M374 V432 W455 T456 L458 L475 L514 V516F350-F434 AromaticContact CE2-CE1 3.87Å; F350-F434 HydrophobicContact CE2-CE1 3.87Å; F350-F434 HydrophobicContact CE2-CZ 4.16Å; F350-F434 HydrophobicContact CZ-CE1 4.3Å; F350-F434 HydrophobicContact CZ-CZ 4.5Å; L352-F434 HydrophobicContact CD2-CD1 4.28Å; L352-F434 HydrophobicContact CD2-CE1 3.93Å; I372-F434 HydrophobicContact CG2-CB 4Å; I372-F434 HydrophobicContact CG2-CD1 3.95Å; I372-F434 HydrophobicContact CG2-CG 4.48Å; M374-F434 HydrophobicContact CB-CD1 3.87Å; M374-F434 HydrophobicContact CB-CE1 4.23Å; M374-F434 HydrophobicContact CE-CD1 4.32Å; M374-F434 HydrophobicContact CE-CE1 4.17Å; M374-F434 HydrophobicContact SD-CE1 4.35Å; V432-F434 HydrophobicContact CB-CE1 4.47Å; V432-F434 HydrophobicContact CB-CE2 3.84Å; V432-F434 HydrophobicContact CB-CZ 3.78Å; V432-F434 HydrophobicContact CG1-CD1 4.18Å; V432-F434 HydrophobicContact CG1-CD2 4.35Å; V432-F434 HydrophobicContact CG1-CE1 3.6Å; V432-F434 HydrophobicContact CG1-CE2 3.8Å; V432-F434 HydrophobicContact CG1-CZ 3.39Å; F434-W455 CarbonylContact O-C 3.55Å; F434-W455 VanDerWaalsContact O-CA 3.23Å; F434-W455 WeakPolarHBondContact O-CA 3.43Å; F434-T456 HydrophobicContact CB-CG2 4.11Å; F434-T456 HydrophobicContact CD2-CG2 4.21Å; F434-T456 PolarHBondContact N-O 2.93Å; F434-T456 PolarHBondContact O-N 3.27Å; F434-L458 HydrophobicContact CE2-CB 3.88Å; F434-L458 HydrophobicContact CE2-CD2 4.33Å; F434-L475 HydrophobicContact CD2-CD1 4.43Å; F434-L475 HydrophobicContact CE2-CD1 4.31Å; F434-L514 HydrophobicContact CB-CD2 3.84Å; F434-L514 HydrophobicContact CD1-CD2 4.15Å; F434-L514 HydrophobicContact CD2-CD2 3.9Å; F434-L514 HydrophobicContact CE2-CD2 4.47Å; F434-L514 HydrophobicContact CG-CD2 3.71Å; F434-V516 HydrophobicContact CE2-CG2 4.12Å; F434-V516 HydrophobicContact CZ-CG1 4.32Å; F434-V516 HydrophobicContact CZ-CG2 3.99Å
435E97.4Very high91.7Very high1 Ų134 Ų341%0.00520%0.196CC..EExtended strand (participates in β ladder)trans-100.9122169.3-172.6175.2-135.800109S297 T298 L299 I372 R373 G437 S452S297-E435 WeakPolarHBondContact CA-OE1 3.08Å; S297-E435 PolarHBondContact OG-OE2 3.01Å; T298-E435 PolarHBondContact N-OE1 2.92Å; T298-E435 PolarHBondContact N-OE2 2.73Å; T298-E435 VanDerWaalsContact N-OE2 3.16Å; L299-E435 WeakPolarHBondContact CB-OE2 3.36Å; L299-E435 HydrophobicContact CD1-CB 3.89Å; L299-E435 HydrophobicContact CG-CB 4.23Å; L299-E435 PolarHBondContact N-OE2 2.89Å; I372-E435 CarbonylContact C-O 3.56Å; I372-E435 WeakPolarHBondContact CA-O 3.47Å; R373-E435 HydrophobicContact CB-CB 4.5Å; R373-E435 PolarHBondContact N-O 2.87Å; R373-E435 PolarHBondContact O-N 2.88Å; E435-G437 PolarHBondContact O-N 2.96Å; E435-S452 VanDerWaalsContact CG-OG 3.24Å; E435-S452 WeakPolarHBondContact CG-OG 3.41Å; E435-S452 VanDerWaalsContact OE1-CB 3.25Å; E435-S452 WeakPolarHBondContact OE1-CB 3.48Å; E435-S452 PolarHBondContact OE1-OG 3.37Å
436L96.6Very high91.3Very high0 Ų035 Ų350%021%0.211CC..EExtended strand (participates in β ladder)trans-84.7113.7178.3-74.569.1000107.9C355 I358 I372 W401 C453 G454 I477C355-L436 HydrophobicContact CB-CD2 4.12Å; I358-L436 HydrophobicContact CD1-CD2 3.43Å; I358-L436 VanDerWaalsContact CD1-CD2 3.43Å; I358-L436 HydrophobicContact CG1-CD2 3.89Å; I358-L436 HydrophobicContact CG2-CD2 4.42Å; I372-L436 HydrophobicContact CD1-CG 4.5Å; I372-L436 HydrophobicContact CG1-CG 4.25Å; W401-L436 HydrophobicContact CZ3-CB 4.16Å; L436-C453 HydrophobicContact CB-CB 4.31Å; L436-C453 WeakPolarHBondContact O-CB 3.45Å; L436-C453 PolarHBondContact O-N 3.01Å; L436-G454 WeakPolarHBondContact CB-O 3.45Å; L436-G454 PolarHBondContact N-O 3.12Å; L436-I477 HydrophobicContact CD1-CD1 3.77Å; L436-I477 HydrophobicContact CD1-CG1 4.47Å; L436-I477 HydrophobicContact CD1-CG2 4.38Å; L436-I477 HydrophobicContact CD2-CD1 4.01Å; L436-I477 HydrophobicContact CD2-CG1 4.03Å
437G95.1Very high91.2Very high0 Ų032.8 Ų32.80%020%0.198CC..EExtended strand (participates in β ladder)trans-103.9150.8-172.900000114.3H371 W401 E435 L451H371-G437 VanDerWaalsContact CE1-C 3.43Å; H371-G437 PolarHBondContact N-O 2.92Å; H371-G437 PolarHBondContact ND1-O 3.3Å; H371-G437 PolarHBondContact O-N 3.21Å; W401-G437 WeakPolarHBondContact CH2-O 3.36Å; E435-G437 PolarHBondContact O-N 2.96Å; G437-L451 CarbonylContact C-O 3.49Å; G437-L451 WeakPolarHBondContact CA-O 3.45Å
438V94.4Very high91.1Very high0 Ų037.7 Ų37.70%021%0.212CC..EExtended strand (participates in β ladder)trans-130.7118.9162.4159.30000109.4P361 V367 S369 R370 W401 F440 L451 C453P361-V438 HydrophobicContact CG-CG1 4.04Å; V367-V438 HydrophobicContact CB-CG1 4.42Å; V367-V438 HydrophobicContact CG1-CG1 3.89Å; V367-V438 HydrophobicContact CG1-CG2 4.48Å; V367-V438 HydrophobicContact CG2-CG1 3.93Å; S369-V438 WeakPolarHBondContact O-CA 3.44Å; R370-V438 HydrophobicContact CG-CG2 4.01Å; W401-V438 HydrophobicContact CH2-CG2 3.92Å; W401-V438 HydrophobicContact CZ2-CG2 4.06Å; V438-F440 HydrophobicContact CG1-CB 4.39Å; V438-L451 PolarHBondContact N-O 2.73Å; V438-L451 PolarHBondContact O-N 3.05Å; V438-C453 WeakPolarHBondContact CG2-SG 3.18Å
439T93.9Very high91.2Very high8 Ų834.3 Ų34.35%0.04919%0.193CC..EExtended strand (participates in β ladder)trans-90.1135.3166.8-54.70000108.8L368 S369 H371 G449 D450 W639 A640L368-T439 PolarHBondContact N-O 3.33Å; S369-T439 PolarHBondContact N-O 2.95Å; S369-T439 PolarHBondContact O-N 3.05Å; H371-T439 PolarHBondContact CE1-OG1 2.97Å; H371-T439 VanDerWaalsContact CE1-OG1 3.29Å; T439-G449 WeakPolarHBondContact CA-O 3.44Å; T439-D450 WeakPolarHBondContact CB-OD2 3.16Å; T439-D450 VanDerWaalsContact CG2-OD2 3.31Å; T439-D450 WeakPolarHBondContact CG2-OD2 3.34Å; T439-D450 VanDerWaalsContact OG1-CG 3.25Å; T439-D450 PolarHBondContact OG1-OD1 2.99Å; T439-D450 PolarHBondContact OG1-OD2 2.94Å; T439-W639 WeakPolarHBondContact OG1-CH2 3.46Å; T439-W639 WeakPolarHBondContact OG1-CZ2 3.28Å; T439-A640 HydrophobicContact CG2-CB 3.82Å
440F92.1Very high91.3Very high6 Ų632 Ų323%0.02618%0.181CC..EExtended strand (participates in β ladder)trans-139.2164.3-171.771.9-85.6000113.1L284 V365 Q366 V438 R442 R448 G449 L451L284-F440 HydrophobicContact CD1-CE2 3.94Å; L284-F440 HydrophobicContact CD1-CZ 4.04Å; V365-F440 HydrophobicContact CG1-CB 3.52Å; V365-F440 HydrophobicContact CG1-CD2 3.62Å; V365-F440 HydrophobicContact CG1-CG 3.7Å; V365-F440 HydrophobicContact CG2-CD2 4.47Å; Q366-F440 CarbonylContact O-C 3.49Å; Q366-F440 VanDerWaalsContact O-CA 3.26Å; Q366-F440 WeakPolarHBondContact O-CA 3.27Å; Q366-F440 WeakPolarHBondContact O-CB 3.4Å; V438-F440 HydrophobicContact CG1-CB 4.39Å; F440-R442 HydrophobicContact CE2-CB 4.35Å; F440-R448 VanDerWaalsContact O-CA 3.28Å; F440-R448 WeakPolarHBondContact O-CA 3.42Å; F440-G449 VanDerWaalsContact CD1-C 3.46Å; F440-G449 WeakPolarHBondContact CD1-O 3.46Å; F440-G449 VanDerWaalsContact CE1-CA 3.5Å; F440-G449 WeakPolarHBondContact CE1-O 3.42Å; F440-G449 PolarHBondContact N-O 2.89Å; F440-G449 PolarHBondContact O-N 3.14Å; F440-G449 VanDerWaalsContact O-N 3.11Å; F440-L451 HydrophobicContact CD1-CD1 3.78Å; F440-L451 HydrophobicContact CD1-CG 4.06Å; F440-L451 HydrophobicContact CE1-CD1 3.65Å; F440-L451 HydrophobicContact CE1-CG 3.67Å; F440-L451 HydrophobicContact CZ-CD1 4.36Å
441L90.3Very high91.2Very high42 Ų4232 Ų3222%0.2218%0.18CC..EExtended strand (participates in β ladder)trans-114.4133167.2-166.575.4000108Q366 L368 G446 E447 R448Q366-L441 HydrophobicContact CB-CB 4.3Å; Q366-L441 PolarHBondContact N-O 2.88Å; Q366-L441 PolarHBondContact O-N 2.94Å; L368-L441 HydrophobicContact CD1-CB 4.14Å; L368-L441 HydrophobicContact CD2-CB 4.27Å; L368-L441 HydrophobicContact CG-CB 4.2Å; L441-G446 WeakPolarHBondContact CD1-O 3.45Å; L441-E447 CarbonylContact C-O 3.43Å; L441-E447 WeakPolarHBondContact CA-O 3.39Å; L441-R448 HydrophobicContact CD1-CG 3.6Å
442R85.8Confident91.1Very high41 Ų4132 Ų3216%0.15518%0.18CC..EExtended strand (participates in β ladder)trans-84.7118.1176.5-178.7172.3177.1-159.711109.7L284 F440 S444 T445 G446 E447L284-R442 HydrophobicContact CD2-CG 4.49Å; F440-R442 HydrophobicContact CE2-CB 4.35Å; R442-S444 PolarHBondContact NE-OG 3.48Å; R442-S444 PolarHBondContact O-N 3Å; R442-S444 VanDerWaalsContact O-N 3.11Å; R442-T445 WeakPolarHBondContact CD-OG1 3.31Å; R442-T445 WeakPolarHBondContact CG-OG1 3.36Å; R442-T445 PolarHBondContact O-N 3.45Å; R442-G446 PolarHBondContact O-N 3.27Å; R442-E447 HydrophobicContact CB-CB 4.48Å; R442-E447 PolarHBondContact N-O 2.88Å; R442-E447 IonicContact NH1-OE2 3.67Å; R442-E447 PolarHBondContact NH1-OE2 3.39Å
443N84.9Confident90.8Very high99 Ų9932 Ų3253%0.52918%0.18SC..THydrogen-bonded Turntrans-63.1-24.6-171.2-63.29.4000113.6G364 Q366G364-N443 WeakPolarHBondContact O-CB 3.4Å; G364-N443 PolarHBondContact O-N 3.25Å; G364-N443 PolarHBondContact O-OD1 3.45Å; Q366-N443 WeakPolarHBondContact CB-OD1 3.46Å; Q366-N443 PolarHBondContact N-OD1 3.46Å; Q366-N443 VanDerWaalsContact N-OD1 3.07Å
444S79.3Confident90.6Very high88 Ų8832 Ų3262%0.61518%0.18SC*.THydrogen-bonded Turntrans-88.4-16-176.859.40000114.7R442R442-S444 PolarHBondContact NE-OG 3.48Å; R442-S444 PolarHBondContact O-N 3Å; R442-S444 VanDerWaalsContact O-N 3.11Å
445T82Confident90.5Very high70 Ų7033.5 Ų33.543%0.42919%0.186SC..THydrogen-bonded Turntrans-133.6-18.5-173.455.50000114R442 E447R442-T445 WeakPolarHBondContact CD-OG1 3.31Å; R442-T445 WeakPolarHBondContact CG-OG1 3.36Å; R442-T445 PolarHBondContact O-N 3.45Å; T445-E447 WeakPolarHBondContact CB-OE2 3.33Å; T445-E447 WeakPolarHBondContact CG2-OE2 3.1Å; T445-E447 PolarHBondContact O-N 2.84Å; T445-E447 WeakPolarHBondContact OG1-CB 3.17Å; T445-E447 VanDerWaalsContact OG1-CG 3.3Å; T445-E447 WeakPolarHBondContact OG1-CG 3.36Å; T445-E447 PolarHBondContact OG1-N 2.84Å; T445-E447 PolarHBondContact OG1-OE2 3.28Å
446G83.6Confident90.4Very high50 Ų5033.7 Ų33.752%0.51519%0.188SC..  trans745.3-171.400000114.1L441 R442L441-G446 WeakPolarHBondContact CD1-O 3.45Å; R442-G446 PolarHBondContact O-N 3.27Å
447E86.1Confident90.4Very high89 Ų8936.4 Ų36.442%0.41620%0.199SC..  trans-67.7145.6176.5-65.8161.9142.200110.9L441 R442 T445L441-E447 CarbonylContact C-O 3.43Å; L441-E447 WeakPolarHBondContact CA-O 3.39Å; R442-E447 HydrophobicContact CB-CB 4.48Å; R442-E447 PolarHBondContact N-O 2.88Å; R442-E447 IonicContact NH1-OE2 3.67Å; R442-E447 PolarHBondContact NH1-OE2 3.39Å; T445-E447 WeakPolarHBondContact CB-OE2 3.33Å; T445-E447 WeakPolarHBondContact CG2-OE2 3.1Å; T445-E447 PolarHBondContact O-N 2.84Å; T445-E447 WeakPolarHBondContact OG1-CB 3.17Å; T445-E447 VanDerWaalsContact OG1-CG 3.3Å; T445-E447 WeakPolarHBondContact OG1-CG 3.36Å; T445-E447 PolarHBondContact OG1-N 2.84Å; T445-E447 PolarHBondContact OG1-OE2 3.28Å
448R88.6Confident90.4Very high130 Ų13036.7 Ų36.749%0.49120%0.201SC..EExtended strand (participates in β ladder)trans-103.2147.5172.4-68.2-177.8-177.9177.7-1.1110.7L368 F440 L441 D641L368-R448 HydrophobicContact CD1-CG 4.37Å; F440-R448 VanDerWaalsContact O-CA 3.28Å; F440-R448 WeakPolarHBondContact O-CA 3.42Å; L441-R448 HydrophobicContact CD1-CG 3.6Å; R448-D641 IonicContact CZ-OD1 3.71Å; R448-D641 IonicContact CZ-OD2 3.46Å; R448-D641 IonicContact NH1-OD1 2.76Å; R448-D641 IonicContact NH1-OD2 3.17Å; R448-D641 PolarHBondContact NH1-OD2 3.09Å; R448-D641 IonicContact NH2-OD1 3.24Å; R448-D641 PolarHBondContact NH2-OD1 3.15Å; R448-D641 IonicContact NH2-OD2 2.89Å; R448-D641 PolarHBondContact NH2-OD2 3.39Å; R448-D641 VanDerWaalsContact NH2-OD2 3.13Å
449G89.1Confident90.5Very high17 Ų1739 Ų3918%0.17521%0.211CC..EExtended strand (participates in β ladder)trans-154169.7175.600000113T439 F440T439-G449 WeakPolarHBondContact CA-O 3.44Å; F440-G449 VanDerWaalsContact CD1-C 3.46Å; F440-G449 WeakPolarHBondContact CD1-O 3.46Å; F440-G449 VanDerWaalsContact CE1-CA 3.5Å; F440-G449 WeakPolarHBondContact CE1-O 3.42Å; F440-G449 PolarHBondContact N-O 2.89Å; F440-G449 PolarHBondContact O-N 3.14Å; F440-G449 VanDerWaalsContact O-N 3.11Å
450D91.9Very high90.5Very high30 Ų3038.8 Ų38.816%0.1621%0.209CC..EExtended strand (participates in β ladder)trans-129.5112.1-175.3-112.7-96.1000110.5S297 H371 R373 T439 W639S297-D450 PolarHBondContact N-O 3.25Å; H371-D450 IonicContact CE1-OD1 3.57Å; H371-D450 IonicContact NE2-OD1 3.86Å; H371-D450 PolarHBondContact NE2-OD1 3.19Å; R373-D450 IonicContact CZ-OD1 2.67Å; R373-D450 IonicContact NH1-OD1 2.74Å; R373-D450 PolarHBondContact NH1-OD1 3.01Å; R373-D450 IonicContact NH2-OD1 3.18Å; R373-D450 PolarHBondContact NH2-OD1 2.88Å; R373-D450 IonicContact NH2-OD2 3.57Å; T439-D450 WeakPolarHBondContact CB-OD2 3.16Å; T439-D450 VanDerWaalsContact CG2-OD2 3.31Å; T439-D450 WeakPolarHBondContact CG2-OD2 3.34Å; T439-D450 VanDerWaalsContact OG1-CG 3.25Å; T439-D450 PolarHBondContact OG1-OD1 2.99Å; T439-D450 PolarHBondContact OG1-OD2 2.94Å; D450-W639 WeakPolarHBondContact OD2-CZ2 3.4Å
451L92.9Very high90.4Very high0 Ų039 Ų390%021%0.212CC..EExtended strand (participates in β ladder)trans-101.3136.5-178.5-78.2161.9000111.8T281 I290 R295 P361 G437 V438 F440T281-L451 HydrophobicContact CG2-CD2 3.57Å; I290-L451 HydrophobicContact CD1-CD1 3.67Å; I290-L451 HydrophobicContact CD1-CD2 3.86Å; I290-L451 HydrophobicContact CD1-CG 4.4Å; I290-L451 HydrophobicContact CG1-CD1 4.22Å; R295-L451 WeakPolarHBondContact O-CD2 3.44Å; P361-L451 HydrophobicContact CG-CD1 4.48Å; G437-L451 CarbonylContact C-O 3.49Å; G437-L451 WeakPolarHBondContact CA-O 3.45Å; V438-L451 PolarHBondContact N-O 2.73Å; V438-L451 PolarHBondContact O-N 3.05Å; F440-L451 HydrophobicContact CD1-CD1 3.78Å; F440-L451 HydrophobicContact CD1-CG 4.06Å; F440-L451 HydrophobicContact CE1-CD1 3.65Å; F440-L451 HydrophobicContact CE1-CG 3.67Å; F440-L451 HydrophobicContact CZ-CD1 4.36Å
452S94.1Very high90.3Very high0 Ų039.8 Ų39.80%022%0.216CC..EExtended strand (participates in β ladder)trans-75.2116.9158.8-155.90000109.3F294 R295 E435 G454F294-S452 VanDerWaalsContact CA-O 3.3Å; F294-S452 WeakPolarHBondContact CA-O 3.29Å; F294-S452 VanDerWaalsContact CB-O 3.29Å; F294-S452 WeakPolarHBondContact CB-O 3.49Å; F294-S452 WeakPolarHBondContact CG-O 3.42Å; R295-S452 PolarHBondContact N-O 3.36Å; R295-S452 WeakPolarHBondContact O-CB 3.43Å; R295-S452 PolarHBondContact O-N 3.2Å; E435-S452 VanDerWaalsContact CG-OG 3.24Å; E435-S452 WeakPolarHBondContact CG-OG 3.41Å; E435-S452 VanDerWaalsContact OE1-CB 3.25Å; E435-S452 WeakPolarHBondContact OE1-CB 3.48Å; E435-S452 PolarHBondContact OE1-OG 3.37Å; S452-G454 PolarHBondContact O-N 3.39Å
453C92.9Very high90.3Very high0 Ų044.9 Ų44.90%025%0.246CC..EExtended strand (participates in β ladder)trans-84.717.3167.9-590000112.2F294 I358 W401 L436 V438 L489F294-C453 HydrophobicContact CE1-CB 3.93Å; F294-C453 HydrophobicContact CE2-CB 4Å; F294-C453 WeakPolarHBondContact CE2-SG 3.35Å; F294-C453 HydrophobicContact CZ-CB 3.59Å; F294-C453 VanDerWaalsContact CZ-SG 3.52Å; I358-C453 HydrophobicContact CG2-CB 3.99Å; W401-C453 HydrophobicContact CH2-CB 4.43Å; L436-C453 HydrophobicContact CB-CB 4.31Å; L436-C453 WeakPolarHBondContact O-CB 3.45Å; L436-C453 PolarHBondContact O-N 3.01Å; V438-C453 WeakPolarHBondContact CG2-SG 3.18Å; C453-L489 WeakPolarHBondContact O-CD2 3.4Å
454G93.4Very high90.4Very high0 Ų045.2 Ų45.20%026%0.256CS..EExtended strand (participates in β ladder)trans102.7167.3-171.900000113.5L436 S452 N478L436-G454 WeakPolarHBondContact CB-O 3.45Å; L436-G454 PolarHBondContact N-O 3.12Å; S452-G454 PolarHBondContact O-N 3.39Å; G454-N478 CarbonylContact C-O 3.57Å; G454-N478 WeakPolarHBondContact CA-O 3.31Å
455W95.6Very high90.6Very high32 Ų3243.2 Ų43.212%0.12125%0.25CC..EExtended strand (participates in β ladder)trans-134.3164.2-172.162.9-80.9000111.8L433 F434 F457 I477 N478 G479 G480 T481 P482L433-W455 HydrophobicContact CD1-CE3 3.85Å; F434-W455 CarbonylContact O-C 3.55Å; F434-W455 VanDerWaalsContact O-CA 3.23Å; F434-W455 WeakPolarHBondContact O-CA 3.43Å; W455-F457 HydrophobicContact CZ3-CB 4.15Å; W455-I477 WeakPolarHBondContact O-CG2 3.38Å; W455-N478 HydrophobicContact CD2-CB 4.11Å; W455-N478 HydrophobicContact CG-CB 4.45Å; W455-N478 WeakPolarHBondContact CH2-ND2 2.87Å; W455-N478 HydrophobicContact CZ2-CB 3.92Å; W455-N478 WeakPolarHBondContact CZ2-ND2 3.23Å; W455-N478 PolarHBondContact N-O 2.93Å; W455-N478 PolarHBondContact O-N 2.91Å; W455-G479 PolarHBondContact NE1-O 3.4Å; W455-G480 VanDerWaalsContact CD1-O 3.29Å; W455-T481 VanDerWaalsContact NE1-C 3.31Å; W455-T481 PolarHBondContact NE1-O 2.84Å; W455-P482 HydrophobicContact CB-CG 4.3Å; W455-P482 HydrophobicContact CD2-CB 4.27Å; W455-P482 HydrophobicContact CD2-CG 4.34Å; W455-P482 HydrophobicContact CE3-CB 4.28Å; W455-P482 HydrophobicContact CG-CG 4.18Å
456T96.3Very high90.8Very high6 Ų644 Ų444%0.03725%0.251CS..EExtended strand (participates in β ladder)trans-152.1158.9169.9-164.90000111.1F434 L475 P476 I477 L514F434-T456 HydrophobicContact CB-CG2 4.11Å; F434-T456 HydrophobicContact CD2-CG2 4.21Å; F434-T456 PolarHBondContact N-O 2.93Å; F434-T456 PolarHBondContact O-N 3.27Å; T456-L475 HydrophobicContact CG2-CB 3.92Å; T456-L475 HydrophobicContact CG2-CD1 4.05Å; T456-P476 WeakPolarHBondContact CB-O 3.36Å; T456-P476 PolarHBondContact OG1-O 2.98Å; T456-I477 HydrophobicContact CG2-CD1 3.78Å; T456-L514 HydrophobicContact CG2-CB 4.29Å; T456-L514 HydrophobicContact CG2-CD2 3.82Å
457F96Very high91Very high56 Ų5646.9 Ų46.925%0.24626%0.261CS..EExtended strand (participates in β ladder)trans-131128.2-171.2179.4-111.6000111.8F377 N429 G431 L433 W455 K459F377-F457 HydrophobicContact CB-CE2 4.05Å; F377-F457 AromaticContact CD1-CD2 3.9Å; F377-F457 HydrophobicContact CD1-CD2 3.9Å; F377-F457 AromaticContact CD1-CE2 3.75Å; F377-F457 HydrophobicContact CD1-CE2 3.75Å; F377-F457 HydrophobicContact CD1-CZ 4.49Å; F377-F457 HydrophobicContact CG-CE2 4.39Å; N429-F457 WeakPolarHBondContact O-CZ 3.26Å; G431-F457 VanDerWaalsContact CA-CE2 3.45Å; G431-F457 VanDerWaalsContact CA-CZ 3.48Å; L433-F457 HydrophobicContact CB-CD2 4.28Å; W455-F457 HydrophobicContact CZ3-CB 4.15Å; F457-K459 HydrophobicContact CE1-CB 3.89Å; F457-K459 HydrophobicContact CZ-CB 4.5Å
458L96.1Very high91.3Very high7 Ų744.6 Ų44.64%0.03725%0.251CS..EExtended strand (participates in β ladder)trans-111.489.7177.7-177.565.8000109.7G431 V432 F434 L460 L468 Y473 L475 L518G431-L458 CarbonylContact C-O 3.6Å; G431-L458 WeakPolarHBondContact CA-O 3.22Å; V432-L458 PolarHBondContact N-O 2.96Å; V432-L458 PolarHBondContact O-N 3.16Å; F434-L458 HydrophobicContact CE2-CB 3.88Å; F434-L458 HydrophobicContact CE2-CD2 4.33Å; L458-L460 PolarHBondContact O-N 3Å; L458-L468 HydrophobicContact CD1-CD2 3.63Å; L458-L468 HydrophobicContact CG-CD2 4.27Å; L458-Y473 HydrophobicContact CD1-CD1 4.19Å; L458-Y473 HydrophobicContact CD1-CG 4.26Å; L458-L475 HydrophobicContact CB-CD1 4.07Å; L458-L475 HydrophobicContact CD1-CD1 4.34Å; L458-L475 HydrophobicContact CD1-CD2 4.14Å; L458-L518 HydrophobicContact CD2-CD2 4Å; L458-L518 HydrophobicContact CD2-CG 4.49Å
459K95Very high91.5Very high49 Ų4944.7 Ų44.721%0.21326%0.257CS..EExtended strand (participates in β ladder)trans-53.6129.5168.3-170.4-178.6167176.80109.2P428 F457 T461 D463P428-K459 WeakPolarHBondContact O-CE 3.44Å; F457-K459 HydrophobicContact CE1-CB 3.89Å; F457-K459 HydrophobicContact CZ-CB 4.5Å; K459-T461 VanDerWaalsContact C-N 3.34Å; K459-T461 WeakPolarHBondContact CD-O 3.5Å; K459-T461 WeakPolarHBondContact CE-O 3.45Å; K459-T461 VanDerWaalsContact CE-OG1 3.22Å; K459-T461 WeakPolarHBondContact CE-OG1 3.31Å; K459-T461 WeakPolarHBondContact CG-O 3.41Å; K459-D463 IonicContact NZ-OD1 3.51Å; K459-D463 PolarHBondContact NZ-OD1 3.05Å
460L93.9Very high91.7Very high2 Ų248.7 Ų48.71%0.0127%0.274CS..SBendtrans-87.8-5.2-176.3-69.3-178.2000113.7N346 V348 L421 I430 V432 L458 L468N346-L460 HydrophobicContact CB-CD1 4.27Å; V348-L460 HydrophobicContact CG1-CD1 4.13Å; V348-L460 HydrophobicContact CG1-CD2 4.17Å; V348-L460 HydrophobicContact CG2-CD1 3.64Å; V348-L460 HydrophobicContact CG2-CD2 3.97Å; V348-L460 HydrophobicContact CG2-CG 4.47Å; L421-L460 HydrophobicContact CD2-CD1 4.14Å; I430-L460 PolarHBondContact O-N 3.29Å; V432-L460 HydrophobicContact CG2-CD1 4.34Å; V432-L460 HydrophobicContact CG2-CD2 4.23Å; V432-L460 HydrophobicContact CG2-CG 4.45Å; L458-L460 PolarHBondContact O-N 3Å; L460-L468 WeakPolarHBondContact O-CB 3.25Å; L460-L468 PolarHBondContact O-N 2.97Å
461T90.6Very high91.9Very high12 Ų1253.9 Ų53.97%0.07429%0.292CS..BIsolated β-bridgetrans-112.1146.2172.443.70000110.7P428 K459 N466P428-T461 PolarHBondContact O-OG1 2.96Å; K459-T461 VanDerWaalsContact C-N 3.34Å; K459-T461 WeakPolarHBondContact CD-O 3.5Å; K459-T461 WeakPolarHBondContact CE-O 3.45Å; K459-T461 VanDerWaalsContact CE-OG1 3.22Å; K459-T461 WeakPolarHBondContact CE-OG1 3.31Å; K459-T461 WeakPolarHBondContact CG-O 3.41Å; T461-N466 CarbonylContact C-O 3.58Å; T461-N466 VanDerWaalsContact CA-O 3.26Å; T461-N466 WeakPolarHBondContact CA-O 3.41Å
462D87.9Confident92.1Very high58 Ų5856.9 Ų56.931%0.3131%0.31SS..  trans-73.9174.4160.172.318.3000110.9S464 G465 N466D462-S464 PolarHBondContact O-N 2.94Å; D462-S464 VanDerWaalsContact OD1-C 3.25Å; D462-S464 VanDerWaalsContact OD1-CA 3.28Å; D462-S464 WeakPolarHBondContact OD1-CA 3.38Å; D462-S464 VanDerWaalsContact OD1-CB 3.31Å; D462-S464 WeakPolarHBondContact OD1-CB 3.46Å; D462-S464 PolarHBondContact OD1-N 3.41Å; D462-G465 WeakPolarHBondContact O-CA 3.41Å; D462-G465 PolarHBondContact O-N 2.92Å; D462-G465 PolarHBondContact OD1-N 3.17Å; D462-N466 PolarHBondContact N-O 3.49Å; D462-N466 PolarHBondContact OD1-N 3.23Å; D462-N466 PolarHBondContact OD1-ND2 3.29Å; D462-N466 WeakPolarHBondContact OD2-CB 3.47Å; D462-N466 PolarHBondContact OD2-ND2 3.06Å
463D86.2Confident92.2Very high148 Ų14858.1 Ų58.179%0.79132%0.315SS*.THydrogen-bonded Turntrans-75.3-4-178.5-54.7-52.1000113.5K459K459-D463 IonicContact NZ-OD1 3.51Å; K459-D463 PolarHBondContact NZ-OD1 3.05Å
464S86.4Confident92.4Very high106 Ų10663.2 Ų63.274%0.74134%0.339SS*.THydrogen-bonded Turntrans-93.80.2165.3-55.90000112.5D462 N466D462-S464 PolarHBondContact O-N 2.94Å; D462-S464 VanDerWaalsContact OD1-C 3.25Å; D462-S464 VanDerWaalsContact OD1-CA 3.28Å; D462-S464 WeakPolarHBondContact OD1-CA 3.38Å; D462-S464 VanDerWaalsContact OD1-CB 3.31Å; D462-S464 WeakPolarHBondContact OD1-CB 3.46Å; D462-S464 PolarHBondContact OD1-N 3.41Å; S464-N466 WeakPolarHBondContact CB-ND2 3.39Å
465G82.9Confident92.5Very high46 Ų4664.1 Ų64.147%0.47434%0.344SS..SBendtrans85.14.1-179.700000116D462D462-G465 WeakPolarHBondContact O-CA 3.41Å; D462-G465 PolarHBondContact O-N 2.92Å; D462-G465 PolarHBondContact OD1-N 3.17Å
466N87.3Confident92.4Very high85 Ų8566.3 Ų66.346%0.45536%0.362SS..PPolyproline II helixtrans-78.2148.5179.9-50.7-74.9000111.7T461 D462 S464T461-N466 CarbonylContact C-O 3.58Å; T461-N466 VanDerWaalsContact CA-O 3.26Å; T461-N466 WeakPolarHBondContact CA-O 3.41Å; D462-N466 PolarHBondContact N-O 3.49Å; D462-N466 PolarHBondContact OD1-N 3.23Å; D462-N466 PolarHBondContact OD1-ND2 3.29Å; D462-N466 WeakPolarHBondContact OD2-CB 3.47Å; D462-N466 PolarHBondContact OD2-ND2 3.06Å; S464-N466 WeakPolarHBondContact CB-ND2 3.39Å
467P88.4Confident92.3Very high112 Ų11266.7 Ų66.773%0.72736%0.364SS*.BIsolated β-bridgetrans-59.9137.6174-24.234.6000113.5
468L92.1Very high92.2Very high41 Ų4167.2 Ų67.222%0.21537%0.369CS..PPolyproline II helixtrans-65.4139.5-175.7-156.374.4000112.9L458 L460 Y473 L518L458-L468 HydrophobicContact CD1-CD2 3.63Å; L458-L468 HydrophobicContact CG-CD2 4.27Å; L460-L468 WeakPolarHBondContact O-CB 3.25Å; L460-L468 PolarHBondContact O-N 2.97Å; L468-Y473 HydrophobicContact CD1-CE1 4.42Å; L468-Y473 HydrophobicContact CD2-CD1 4.37Å; L468-Y473 HydrophobicContact CD2-CE1 3.65Å; L468-Y473 HydrophobicContact CD2-CE2 4.08Å; L468-Y473 HydrophobicContact CG-CE1 4.15Å; L468-Y473 WeakPolarHBondContact CG-OH 3.4Å; L468-L518 HydrophobicContact CB-CD1 4.08Å; L468-L518 HydrophobicContact CD2-CD1 3.88Å; L468-L518 HydrophobicContact CG-CD1 4.26Å
469Q92.1Very high91.9Very high131 Ų13167 Ų6761%0.61237%0.368SS*.PPolyproline II helixtrans-68.6146.5-172.6-64.2-177.51.300114.1R471 Y473Q469-R471 PolarHBondContact O-N 3.14Å; Q469-Y473 WeakPolarHBondContact O-CE2 3.49Å; Q469-Y473 PolarHBondContact O-OH 2.8Å; Q469-Y473 VanDerWaalsContact O-OH 3.11Å
470N94.8Very high91.5Very high101 Ų10164.6 Ų64.654%0.5436%0.358SS..SBendtrans-73.484.8176.6-73.4-58.6000112.4K519 S520N470-K519 VanDerWaalsContact OD1-CA 3.31Å; N470-K519 WeakPolarHBondContact OD1-CA 3.31Å; N470-K519 PolarHBondContact OD1-N 3.28Å; N470-K519 PolarHBondContact OD1-O 3.3Å; N470-S520 PolarHBondContact OD1-N 3.49Å
471R95.5Very high91.3Very high140 Ų14065 Ų6553%0.52836%0.36SS..SBendtrans-144.4177.9176.265.6-176.9-175-1753.7112Q469 Y473 L518Q469-R471 PolarHBondContact O-N 3.14Å; R471-Y473 HydrophobicContact CB-CE2 4.45Å; R471-Y473 HydrophobicContact CG-CD2 4.11Å; R471-Y473 HydrophobicContact CG-CE1 4.47Å; R471-Y473 HydrophobicContact CG-CE2 3.35Å; R471-Y473 WeakPolarHBondContact CG-OH 3.35Å; R471-Y473 PolarHBondContact NE-OH 3.02Å; R471-Y473 VanDerWaalsContact O-CD2 3.3Å; R471-Y473 WeakPolarHBondContact O-CD2 3.38Å; R471-Y473 WeakPolarHBondContact O-CE2 3.47Å; R471-L518 PolarHBondContact O-N 3.31Å
472T97.2Very high91.2Very high63 Ų6365 Ų6539%0.38736%0.36SS..EExtended strand (participates in β ladder)trans-80.5135168.8-53.10000110.2I515T472-I515 HydrophobicContact CG2-CG2 3.47Å; T472-I515 VanDerWaalsContact CG2-CG2 3.47Å
473Y96.6Very high91.1Very high26 Ų2664.1 Ų64.110%0.10235%0.353CS..EExtended strand (participates in β ladder)trans-115.4130.1175.2-68.8-97.7000108.6L458 L468 Q469 R471 I515 V516 L518L458-Y473 HydrophobicContact CD1-CD1 4.19Å; L458-Y473 HydrophobicContact CD1-CG 4.26Å; L468-Y473 HydrophobicContact CD1-CE1 4.42Å; L468-Y473 HydrophobicContact CD2-CD1 4.37Å; L468-Y473 HydrophobicContact CD2-CE1 3.65Å; L468-Y473 HydrophobicContact CD2-CE2 4.08Å; L468-Y473 HydrophobicContact CG-CE1 4.15Å; L468-Y473 WeakPolarHBondContact CG-OH 3.4Å; Q469-Y473 WeakPolarHBondContact O-CE2 3.49Å; Q469-Y473 PolarHBondContact O-OH 2.8Å; Q469-Y473 VanDerWaalsContact O-OH 3.11Å; R471-Y473 HydrophobicContact CB-CE2 4.45Å; R471-Y473 HydrophobicContact CG-CD2 4.11Å; R471-Y473 HydrophobicContact CG-CE1 4.47Å; R471-Y473 HydrophobicContact CG-CE2 3.35Å; R471-Y473 WeakPolarHBondContact CG-OH 3.35Å; R471-Y473 PolarHBondContact NE-OH 3.02Å; R471-Y473 VanDerWaalsContact O-CD2 3.3Å; R471-Y473 WeakPolarHBondContact O-CD2 3.38Å; R471-Y473 WeakPolarHBondContact O-CE2 3.47Å; Y473-I515 WeakPolarHBondContact O-CA 3.47Å; Y473-V516 PolarHBondContact N-O 3.17Å; Y473-V516 PolarHBondContact O-N 2.66Å; Y473-L518 HydrophobicContact CD2-CG 4.23Å; Y473-L518 HydrophobicContact CE2-CB 4.43Å; Y473-L518 HydrophobicContact CE2-CD1 4.06Å; Y473-L518 HydrophobicContact CE2-CG 4.02Å
474E96.1Very high91Very high107 Ų10759 Ų5950%0.533%0.325SS..EExtended strand (participates in β ladder)trans-99.4115.2163.9-62.2-158.5135.300107.5K513 I515E474-K513 HydrophobicContact CB-CD 4.45Å; E474-K513 IonicContact OE1-NZ 2.67Å; E474-K513 PolarHBondContact OE1-NZ 3.01Å; E474-K513 VanDerWaalsContact OE1-NZ 3.14Å; E474-K513 IonicContact OE2-NZ 3.44Å; E474-K513 PolarHBondContact OE2-NZ 3.22Å; E474-I515 HydrophobicContact CG-CD1 4.33Å; E474-I515 HydrophobicContact CG-CG1 4.14Å; E474-I515 VanDerWaalsContact OE1-CD1 3.32Å; E474-I515 WeakPolarHBondContact OE1-CD1 3.48Å
475L95.4Very high90.4Very high18 Ų1862.7 Ų62.79%0.09433%0.327CS..EExtended strand (participates in β ladder)trans-106.3124.7-175.3-59.2176.7000109.2F434 T456 L458 K513 L514 V516F434-L475 HydrophobicContact CD2-CD1 4.43Å; F434-L475 HydrophobicContact CE2-CD1 4.31Å; T456-L475 HydrophobicContact CG2-CB 3.92Å; T456-L475 HydrophobicContact CG2-CD1 4.05Å; L458-L475 HydrophobicContact CB-CD1 4.07Å; L458-L475 HydrophobicContact CD1-CD1 4.34Å; L458-L475 HydrophobicContact CD1-CD2 4.14Å; L475-K513 CarbonylContact O-C 3.47Å; L475-K513 VanDerWaalsContact O-CA 3.22Å; L475-K513 WeakPolarHBondContact O-CA 3.48Å; L475-K513 VanDerWaalsContact O-CB 3.29Å; L475-K513 WeakPolarHBondContact O-CB 3.33Å; L475-L514 PolarHBondContact N-O 2.98Å; L475-L514 PolarHBondContact O-N 2.98Å; L475-V516 HydrophobicContact CD1-CG2 4.13Å
476P94.6Very high89.9Confident79 Ų7968 Ų6851%0.51335%0.345SS..EExtended strand (participates in β ladder)trans-65.3146.1171.130.3-34.1000109.5T456T456-P476 WeakPolarHBondContact CB-O 3.36Å; T456-P476 PolarHBondContact OG1-O 2.98Å
477I94.1Very high89.4Confident14 Ų1465.7 Ų65.77%0.07233%0.333CS..PPolyproline II helixtrans-92.6134.3171.7-45.9-52.2000108.7I358 L436 W455 T456 L489 P512 L514I358-I477 HydrophobicContact CD1-CG1 4.02Å; L436-I477 HydrophobicContact CD1-CD1 3.77Å; L436-I477 HydrophobicContact CD1-CG1 4.47Å; L436-I477 HydrophobicContact CD1-CG2 4.38Å; L436-I477 HydrophobicContact CD2-CD1 4.01Å; L436-I477 HydrophobicContact CD2-CG1 4.03Å; W455-I477 WeakPolarHBondContact O-CG2 3.38Å; T456-I477 HydrophobicContact CG2-CD1 3.78Å; I477-L489 HydrophobicContact CB-CD1 3.71Å; I477-L489 HydrophobicContact CG2-CD1 3.8Å; I477-L489 VanDerWaalsContact O-CD1 3.24Å; I477-L489 WeakPolarHBondContact O-CD1 3.43Å; I477-P512 HydrophobicContact CB-CB 4.1Å; I477-P512 HydrophobicContact CG1-CB 4.16Å; I477-P512 PolarHBondContact N-O 3.28Å; I477-P512 VanDerWaalsContact N-O 3.08Å; I477-L514 HydrophobicContact CD1-CB 3.63Å
478N92.3Very high88.6Confident66 Ų6666.9 Ų66.935%0.35333%0.331SS..BIsolated β-bridgetrans-90.2150.7171.9-61.1-26.4000109.7G454 W455G454-N478 CarbonylContact C-O 3.57Å; G454-N478 WeakPolarHBondContact CA-O 3.31Å; W455-N478 HydrophobicContact CD2-CB 4.11Å; W455-N478 HydrophobicContact CG-CB 4.45Å; W455-N478 WeakPolarHBondContact CH2-ND2 2.87Å; W455-N478 HydrophobicContact CZ2-CB 3.92Å; W455-N478 WeakPolarHBondContact CZ2-ND2 3.23Å; W455-N478 PolarHBondContact N-O 2.93Å; W455-N478 PolarHBondContact O-N 2.91Å
479G89.7Confident87.5Confident2 Ų265.4 Ų65.42%0.02132%0.323CS..SBendtrans-78174.1168.300000111.3G293 W455 V487G293-G479 WeakPolarHBondContact O-CA 3.45Å; W455-G479 PolarHBondContact NE1-O 3.4Å; G479-V487 VanDerWaalsContact CA-O 3.29Å; G479-V487 WeakPolarHBondContact CA-O 3.24Å; G479-V487 PolarHBondContact N-O 2.93Å
480G88.5Confident86Confident0 Ų063.9 Ų63.90%032%0.316CS..SBendtrans77.8-157174.200000114G293 W455 E484G293-G480 PolarHBondContact O-N 3.43Å; W455-G480 VanDerWaalsContact CD1-O 3.29Å; G480-E484 VanDerWaalsContact C-OE2 3.24Å; G480-E484 WeakPolarHBondContact CA-OE2 3.47Å
481T89.1Confident83.8Confident9 Ų962.4 Ų62.46%0.05532%0.318CS..  trans-94.6162.7170.576.10000111.3R295 T298 W455 Y483 E484R295-T481 HydrophobicContact CB-CG2 4.01Å; R295-T481 HydrophobicContact CG-CG2 4Å; T298-T481 WeakPolarHBondContact OG1-CB 3.19Å; T298-T481 WeakPolarHBondContact OG1-CG2 3.49Å; W455-T481 VanDerWaalsContact NE1-C 3.31Å; W455-T481 PolarHBondContact NE1-O 2.84Å; T481-Y483 PolarHBondContact O-N 3.41Å; T481-Y483 PolarHBondContact OG1-N 2.61Å; T481-E484 PolarHBondContact N-OE2 2.79Å; T481-E484 PolarHBondContact O-N 3.15Å; T481-E484 PolarHBondContact OG1-N 3.16Å
482P87.2Confident81.2Confident12 Ų1261 Ų618%0.07833%0.328CS..THydrogen-bonded Turntrans-56-13.3173.5-25.335.5000115.8F377 L433 W455F377-P482 HydrophobicContact CZ-CB 4.43Å; L433-P482 HydrophobicContact CD1-CB 4Å; L433-P482 HydrophobicContact CD1-CG 3.93Å; L433-P482 HydrophobicContact CD2-CB 3.98Å; L433-P482 HydrophobicContact CD2-CG 3.78Å; L433-P482 HydrophobicContact CG-CG 4.4Å; W455-P482 HydrophobicContact CB-CG 4.3Å; W455-P482 HydrophobicContact CD2-CB 4.27Å; W455-P482 HydrophobicContact CD2-CG 4.34Å; W455-P482 HydrophobicContact CE3-CB 4.28Å; W455-P482 HydrophobicContact CG-CG 4.18Å
483Y86.9Confident78.8Confident40 Ų4064.8 Ų64.816%0.15735%0.35CS..THydrogen-bonded Turntrans-105.5-15.7-178.5-51.8-67.6000113W268 V271 T298 F377 T380 T481W268-Y483 HydrophobicContact CZ3-CG 4.34Å; V271-Y483 HydrophobicContact CB-CD2 4.37Å; V271-Y483 HydrophobicContact CB-CE2 4.44Å; V271-Y483 HydrophobicContact CG1-CD2 3.62Å; V271-Y483 HydrophobicContact CG1-CE2 4.17Å; V271-Y483 HydrophobicContact CG1-CG 4.24Å; V271-Y483 HydrophobicContact CG2-CD2 3.83Å; V271-Y483 HydrophobicContact CG2-CE2 3.47Å; V271-Y483 VanDerWaalsContact CG2-CE2 3.47Å; T298-Y483 HydrophobicContact CG2-CD2 4.16Å; T298-Y483 HydrophobicContact CG2-CE2 3.66Å; F377-Y483 AromaticContact CE2-CE1 3.72Å; F377-Y483 HydrophobicContact CE2-CE1 3.72Å; F377-Y483 AromaticContact CE2-CZ 3.98Å; F377-Y483 HydrophobicContact CZ-CD1 4.36Å; F377-Y483 AromaticContact CZ-CE1 3.69Å; F377-Y483 HydrophobicContact CZ-CE1 3.69Å; T380-Y483 WeakPolarHBondContact O-CE1 3.43Å; T481-Y483 PolarHBondContact O-N 3.41Å; T481-Y483 PolarHBondContact OG1-N 2.61Å
484E84.2Confident76.1Confident41 Ų4168 Ų6819%0.19238%0.376CS..  trans-81.5134.2172.6-72.6174.6133.800110.2R295 G480 T481 V487R295-E484 IonicContact CZ-OE1 2.68Å; R295-E484 IonicContact CZ-OE2 3.13Å; R295-E484 IonicContact NE-OE1 3.38Å; R295-E484 PolarHBondContact NE-OE1 3.47Å; R295-E484 IonicContact NE-OE2 2.73Å; R295-E484 PolarHBondContact NE-OE2 3.18Å; R295-E484 IonicContact NH2-OE1 3.44Å; R295-E484 PolarHBondContact NH2-OE1 2.75Å; R295-E484 IonicContact NH2-OE2 2.77Å; G480-E484 VanDerWaalsContact C-OE2 3.24Å; G480-E484 WeakPolarHBondContact CA-OE2 3.47Å; T481-E484 PolarHBondContact N-OE2 2.79Å; T481-E484 PolarHBondContact O-N 3.15Å; T481-E484 PolarHBondContact OG1-N 3.16Å; E484-V487 HydrophobicContact CB-CG2 3.81Å; E484-V487 HydrophobicContact CG-CG2 4.47Å
485K73.9Confident73.6Confident184 Ų18474.8 Ų74.880%0.840%0.397SS*.SBendtrans-96.6146.4175.1-66178.3-176.9172.60110.6V487K485-V487 VanDerWaalsContact C-N 3.28Å; K485-V487 PolarHBondContact O-N 3.39Å
486N72.4Confident70.9Confident157 Ų15784.1 Ų84.184%0.8443%0.431SS*.SBendtrans62.914.2169.6-54.6-31.1000117.5M488N486-M488 PolarHBondContact O-N 2.74Å
487V76.6Confident68.6Low36 Ų3685.4 Ų85.422%0.21844%0.442CS..  trans-73.3124.6177.1-1780000111.3G479 E484 K485G479-V487 VanDerWaalsContact CA-O 3.29Å; G479-V487 WeakPolarHBondContact CA-O 3.24Å; G479-V487 PolarHBondContact N-O 2.93Å; E484-V487 HydrophobicContact CB-CG2 3.81Å; E484-V487 HydrophobicContact CG-CG2 4.47Å; K485-V487 VanDerWaalsContact C-N 3.28Å; K485-V487 PolarHBondContact O-N 3.39Å
488M71.6Confident66.5Low137 Ų13791.3 Ų91.368%0.67548%0.482SS*.  trans-88.7138-179.7-70.6-77.4165.800112G293 N486G293-M488 VanDerWaalsContact CA-O 3.23Å; G293-M488 WeakPolarHBondContact CA-O 3.25Å; N486-M488 PolarHBondContact O-N 2.74Å
489L69.1Low64.7Low11 Ų1189 Ų896%0.05847%0.473CS..SBendtrans-71.8-40.9-178.3-84.6168.3000115.1F294 C453 I477 P512F294-L489 HydrophobicContact CD1-CD2 4.36Å; F294-L489 HydrophobicContact CE1-CD2 4.38Å; C453-L489 WeakPolarHBondContact O-CD2 3.4Å; I477-L489 HydrophobicContact CB-CD1 3.71Å; I477-L489 HydrophobicContact CG2-CD1 3.8Å; I477-L489 VanDerWaalsContact O-CD1 3.24Å; I477-L489 WeakPolarHBondContact O-CD1 3.43Å; L489-P512 HydrophobicContact CB-CG 4.43Å; L489-P512 HydrophobicContact CD1-CB 3.76Å; L489-P512 HydrophobicContact CD1-CG 3.75Å
490E61.2Low63.7Low98 Ų9891.3 Ų91.346%0.45850%0.497SS..SBendtrans-127139.4173.5-68.2-176.216700107.1P359 K399P359-E490 HydrophobicContact CG-CG 4.2Å; K399-E490 IonicContact NZ-OE1 3.03Å; K399-E490 PolarHBondContact NZ-OE1 3.13Å
491A47Very low62.7Low71 Ų7196.3 Ų96.359%0.58753%0.527SS*.PPolyproline II helixtrans-60.5142.6174.800000110.4V493A491-V493 PolarHBondContact O-N 3.31Å; A491-V493 VanDerWaalsContact O-N 3.09Å
492P42Very low61.3Low111 Ų111103.8 Ų103.872%0.72156%0.559SS**PPolyproline II helixtrans-64117.1-17725.7-33.8000110.6S494P492-S494 PolarHBondContact O-N 3.1Å; P492-S494 VanDerWaalsContact O-N 3.12Å
493V45.5Very low60.2Low142 Ų142107.7 Ų107.786%0.86158%0.576SS**PPolyproline II helixtrans-51.3122.2168.5179.50000108A491 R495A491-V493 PolarHBondContact O-N 3.31Å; A491-V493 VanDerWaalsContact O-N 3.09Å; V493-R495 PolarHBondContact O-N 3Å
494S40Very low59Low93 Ų93111.3 Ų111.365%0.6560%0.595SS**  trans-36.5130.5-165.2-175.80000114.1P492 R496P492-S494 PolarHBondContact O-N 3.1Å; P492-S494 VanDerWaalsContact O-N 3.12Å; S494-R496 PolarHBondContact O-N 2.93Å
495R43.4Very low57.9Low250 Ų250114.4 Ų114.494%0.94361%0.61SS**  trans-63.975.6177.3-74.7-178174.3165.8-2.2111.5V493V493-R495 PolarHBondContact O-N 3Å
496R40.7Very low57.4Low213 Ų213109.1 Ų109.180%0.80459%0.591SS**  trans-103.9106.9167-72.9-169.9171.9-173.8-2.7109.8S494S494-R496 PolarHBondContact O-N 2.93Å
497S46.4Very low57Low107 Ų107106.9 Ų106.975%0.74858%0.575SS**SBendtrans70.3140.9176.8-52.90000116.8G499S497-G499 VanDerWaalsContact C-N 3.34Å; S497-G499 PolarHBondContact O-N 3.04Å
498P48.3Very low56.3Low138 Ų138107.9 Ų107.990%0.89659%0.587SS**  trans-7387.3169.730.9-33.5000109.8
499G54.4Low56.1Low17 Ų17110.2 Ų110.218%0.17559%0.588CS.*  trans-60.2134.317600000112S497S497-G499 VanDerWaalsContact C-N 3.34Å; S497-G499 PolarHBondContact O-N 3.04Å
500G69.9Low56.4Low50 Ų50117.4 Ų117.452%0.51562%0.615SS.*  trans-62170-178.300000113.9F502 Q503 Q504G500-F502 PolarHBondContact O-N 3.43Å; G500-Q503 WeakPolarHBondContact O-CA 3.47Å; G500-Q503 WeakPolarHBondContact O-CB 3.32Å; G500-Q503 PolarHBondContact O-N 3.47Å; G500-Q504 PolarHBondContact O-N 2.89Å
501V66.8Low57.5Low106 Ų106118.7 Ų118.764%0.64262%0.621SS**Hα-helixtrans-47.1-37.3-170.4-175.80000114.2Q503 Q504 M505V501-Q503 PolarHBondContact O-N 3.39Å; V501-Q504 PolarHBondContact O-N 2.97Å; V501-M505 WeakPolarHBondContact O-CG 3.3Å; V501-M505 PolarHBondContact O-N 3.35Å
502F60.3Low59.6Low166 Ų166116.1 Ų116.173%0.72860%0.598SS**Hα-helixtrans-61.8-39.6175.7-177.2-99.1000113.4G500 M505 L506G500-F502 PolarHBondContact O-N 3.43Å; F502-M505 PolarHBondContact O-N 2.86Å; F502-L506 HydrophobicContact CZ-CD1 4.5Å; F502-L506 WeakPolarHBondContact O-CB 3.42Å; F502-L506 PolarHBondContact O-N 3.33Å
503Q63.9Low62.2Low93 Ų93113.4 Ų113.444%0.43558%0.575SS.*Hα-helixtrans-71.2-38.3177.1-174.1171.2-17.800111.4G500 V501 L506 Q507G500-Q503 WeakPolarHBondContact O-CA 3.47Å; G500-Q503 WeakPolarHBondContact O-CB 3.32Å; G500-Q503 PolarHBondContact O-N 3.47Å; V501-Q503 PolarHBondContact O-N 3.39Å; Q503-L506 WeakPolarHBondContact O-CB 3.39Å; Q503-L506 PolarHBondContact O-N 3.43Å; Q503-Q507 WeakPolarHBondContact O-CG 3.31Å; Q503-Q507 PolarHBondContact O-N 3.04Å
504Q62.5Low64.6Low116 Ų116106.6 Ų106.654%0.54253%0.534SS..Hα-helixtrans-62.4-44171.1-68.9178.6-27.200111.6G500 V501 L506 Q507 A508G500-Q504 PolarHBondContact O-N 2.89Å; V501-Q504 PolarHBondContact O-N 2.97Å; Q504-L506 VanDerWaalsContact C-N 3.28Å; Q504-L506 PolarHBondContact O-N 3.26Å; Q504-Q507 PolarHBondContact O-N 3.16Å; Q504-A508 PolarHBondContact O-N 3.47Å
505M60.1Low67.3Low106 Ų106102.6 Ų102.652%0.52251%0.505SS..Hα-helixtrans-60.5-36.4171.8-75.5-176.270.400112.5V501 F502 R509V501-M505 WeakPolarHBondContact O-CG 3.3Å; V501-M505 PolarHBondContact O-N 3.35Å; F502-M505 PolarHBondContact O-N 2.86Å; M505-R509 WeakPolarHBondContact O-CG 3.39Å; M505-R509 PolarHBondContact O-N 2.97Å; M505-R509 VanDerWaalsContact O-N 3.14Å
506L64.4Low69.9Low74 Ų7490.7 Ų90.739%0.38746%0.46SS..Hα-helixtrans-70.5-33.1177.1-147.579.3000112.3F502 Q503 Q504 R510F502-L506 HydrophobicContact CZ-CD1 4.5Å; F502-L506 WeakPolarHBondContact O-CB 3.42Å; F502-L506 PolarHBondContact O-N 3.33Å; Q503-L506 WeakPolarHBondContact O-CB 3.39Å; Q503-L506 PolarHBondContact O-N 3.43Å; Q504-L506 VanDerWaalsContact C-N 3.28Å; Q504-L506 PolarHBondContact O-N 3.26Å; L506-R510 WeakPolarHBondContact O-CG 3.44Å
507Q63.9Low72.6Confident110 Ų11084.4 Ų84.451%0.51444%0.438SS..Hα-helixtrans-71.9-45.2173.3-73.8168.3-27.900111.6Q503 Q504 R509 R510Q503-Q507 WeakPolarHBondContact O-CG 3.31Å; Q503-Q507 PolarHBondContact O-N 3.04Å; Q504-Q507 PolarHBondContact O-N 3.16Å; Q507-R509 PolarHBondContact O-N 3.46Å; Q507-R510 WeakPolarHBondContact O-CA 3.32Å; Q507-R510 WeakPolarHBondContact O-CB 3.48Å; Q507-R510 PolarHBondContact O-N 2.9Å
508A61.4Low75Confident56 Ų5679.5 Ų79.546%0.46340%0.404SS..Hα-helixtrans-58.5-34.6174.900000112.4Q504 R510 Q511Q504-A508 PolarHBondContact O-N 3.47Å; A508-R510 PolarHBondContact O-N 3.35Å; A508-Q511 PolarHBondContact O-N 3.09Å
509R66.6Low77.3Confident186 Ų18675.9 Ų75.970%0.70237%0.374SS*.THydrogen-bonded Turntrans-67.5-13.7172.8-76.6178.1178.3-160.90.9114.8M505 Q507M505-R509 WeakPolarHBondContact O-CG 3.39Å; M505-R509 PolarHBondContact O-N 2.97Å; M505-R509 VanDerWaalsContact O-N 3.14Å; Q507-R509 PolarHBondContact O-N 3.46Å
510R75.7Confident79.1Confident163 Ų16379.4 Ų79.462%0.61540%0.396SS*.THydrogen-bonded Turntrans-96.9-10.5178.3-67.8176.1-179.4-156.4-0.3113.7M357 L506 Q507 A508M357-R510 VanDerWaalsContact CB-O 3.3Å; M357-R510 WeakPolarHBondContact CB-O 3.36Å; M357-R510 HydrophobicContact CE-CB 4.24Å; M357-R510 HydrophobicContact CE-CG 4.49Å; M357-R510 WeakPolarHBondContact CG-O 3.39Å; L506-R510 WeakPolarHBondContact O-CG 3.44Å; Q507-R510 WeakPolarHBondContact O-CA 3.32Å; Q507-R510 WeakPolarHBondContact O-CB 3.48Å; Q507-R510 PolarHBondContact O-N 2.9Å; A508-R510 PolarHBondContact O-N 3.35Å
511Q84.3Confident80.1Confident124 Ų12477.9 Ų77.958%0.57938%0.378SS*.SBendtrans-68.1139-178.6-72.4179.5-32.800111.8A508 K513A508-Q511 PolarHBondContact O-N 3.09Å; Q511-K513 PolarHBondContact O-N 3Å
512P91.8Very high81.3Confident17 Ų1776 Ų7611%0.1137%0.37CS..  trans-58131.1172.1-25.936.6000111.8K356 I358 P359 I477 L489K356-P512 WeakPolarHBondContact O-CA 3.46Å; I358-P512 HydrophobicContact CD1-CB 3.99Å; P359-P512 HydrophobicContact CG-CG 4.44Å; I477-P512 HydrophobicContact CB-CB 4.1Å; I477-P512 HydrophobicContact CG1-CB 4.16Å; I477-P512 PolarHBondContact N-O 3.28Å; I477-P512 VanDerWaalsContact N-O 3.08Å; L489-P512 HydrophobicContact CB-CG 4.43Å; L489-P512 HydrophobicContact CD1-CB 3.76Å; L489-P512 HydrophobicContact CD1-CG 3.75Å
513K95.1Very high83Confident54 Ų5471.8 Ų71.824%0.23536%0.361CS..EExtended strand (participates in β ladder)trans-149.4146.7177.863.6-178.5-178.7178.10114.5C355 K356 E474 L475 Q511C355-K513 CarbonylContact C-O 3.58Å; C355-K513 VanDerWaalsContact CA-O 3.3Å; C355-K513 WeakPolarHBondContact CA-O 3.39Å; K356-K513 HydrophobicContact CB-CG 4.38Å; K356-K513 PolarHBondContact N-O 3.45Å; K356-K513 PolarHBondContact O-N 3.3Å; E474-K513 HydrophobicContact CB-CD 4.45Å; E474-K513 IonicContact OE1-NZ 2.67Å; E474-K513 PolarHBondContact OE1-NZ 3.01Å; E474-K513 VanDerWaalsContact OE1-NZ 3.14Å; E474-K513 IonicContact OE2-NZ 3.44Å; E474-K513 PolarHBondContact OE2-NZ 3.22Å; L475-K513 CarbonylContact O-C 3.47Å; L475-K513 VanDerWaalsContact O-CA 3.22Å; L475-K513 WeakPolarHBondContact O-CA 3.48Å; L475-K513 VanDerWaalsContact O-CB 3.29Å; L475-K513 WeakPolarHBondContact O-CB 3.33Å; Q511-K513 PolarHBondContact O-N 3Å
514L96.9Very high84.4Confident0 Ų075.2 Ų75.20%037%0.37CS..EExtended strand (participates in β ladder)trans-99.6142.6169.5165.164.7000109.4L352 C355 I372 F434 T456 L475 I477 V516L352-L514 HydrophobicContact CD2-CD1 4.2Å; C355-L514 VanDerWaalsContact SG-CD1 3.53Å; I372-L514 HydrophobicContact CD1-CD1 3.74Å; I372-L514 HydrophobicContact CD1-CD2 4.28Å; F434-L514 HydrophobicContact CB-CD2 3.84Å; F434-L514 HydrophobicContact CD1-CD2 4.15Å; F434-L514 HydrophobicContact CD2-CD2 3.9Å; F434-L514 HydrophobicContact CE2-CD2 4.47Å; F434-L514 HydrophobicContact CG-CD2 3.71Å; T456-L514 HydrophobicContact CG2-CB 4.29Å; T456-L514 HydrophobicContact CG2-CD2 3.82Å; L475-L514 PolarHBondContact N-O 2.98Å; L475-L514 PolarHBondContact O-N 2.98Å; I477-L514 HydrophobicContact CD1-CB 3.63Å; L514-V516 HydrophobicContact CD1-CG2 4.08Å; L514-V516 HydrophobicContact CD2-CG2 3.62Å; L514-V516 HydrophobicContact CG-CG2 3.64Å
515I97.4Very high85.9Confident8 Ų871.4 Ų71.44%0.04136%0.355CS..EExtended strand (participates in β ladder)trans-114.4114.4173.7-51.9-174.6000108.6W353 S354 K356 T472 Y473 E474W353-I515 HydrophobicContact CB-CB 4.16Å; W353-I515 HydrophobicContact CB-CG2 3.99Å; W353-I515 PolarHBondContact N-O 2.69Å; S354-I515 PolarHBondContact O-N 3.04Å; K356-I515 HydrophobicContact CD-CD1 4.14Å; T472-I515 HydrophobicContact CG2-CG2 3.47Å; T472-I515 VanDerWaalsContact CG2-CG2 3.47Å; Y473-I515 WeakPolarHBondContact O-CA 3.47Å; E474-I515 HydrophobicContact CG-CD1 4.33Å; E474-I515 HydrophobicContact CG-CG1 4.14Å; E474-I515 VanDerWaalsContact OE1-CD1 3.32Å; E474-I515 WeakPolarHBondContact OE1-CD1 3.48Å
516V97.7Very high87.6Confident0 Ų073.1 Ų73.10%036%0.355CS..EExtended strand (participates in β ladder)trans-117139.7176.7-171.40000109.1F350 L352 F434 Y473 L475 L514F350-V516 HydrophobicContact CB-CG1 3.96Å; F350-V516 HydrophobicContact CD2-CG1 3.95Å; F350-V516 HydrophobicContact CG-CG1 4.27Å; L352-V516 HydrophobicContact CD2-CG2 4.18Å; F434-V516 HydrophobicContact CE2-CG2 4.12Å; F434-V516 HydrophobicContact CZ-CG1 4.32Å; F434-V516 HydrophobicContact CZ-CG2 3.99Å; Y473-V516 PolarHBondContact N-O 3.17Å; Y473-V516 PolarHBondContact O-N 2.66Å; L475-V516 HydrophobicContact CD1-CG2 4.13Å; L514-V516 HydrophobicContact CD1-CG2 4.08Å; L514-V516 HydrophobicContact CD2-CG2 3.62Å; L514-V516 HydrophobicContact CG-CG2 3.64Å
517K97.4Very high89.1Confident82 Ų8273.8 Ų73.836%0.35736%0.362SS..EExtended strand (participates in β ladder)trans-114.7111.8173.9-177.9176178.3179.60111.1F350 N351 W353F350-K517 CarbonylContact C-O 3.59Å; F350-K517 WeakPolarHBondContact CA-O 3.36Å; N351-K517 PolarHBondContact N-O 3.18Å; N351-K517 PolarHBondContact O-N 2.87Å; W353-K517 HydrophobicContact CZ2-CD 3.66Å
518L96.9Very high90.6Very high4 Ų470.4 Ų70.42%0.02135%0.347CS..EExtended strand (participates in β ladder)trans-69.7143167.2-65-164.8000110.1F350 L458 L468 R471 Y473F350-L518 HydrophobicContact CB-CD2 3.68Å; L458-L518 HydrophobicContact CD2-CD2 4Å; L458-L518 HydrophobicContact CD2-CG 4.49Å; L468-L518 HydrophobicContact CB-CD1 4.08Å; L468-L518 HydrophobicContact CD2-CD1 3.88Å; L468-L518 HydrophobicContact CG-CD1 4.26Å; R471-L518 PolarHBondContact O-N 3.31Å; Y473-L518 HydrophobicContact CD2-CG 4.23Å; Y473-L518 HydrophobicContact CE2-CB 4.43Å; Y473-L518 HydrophobicContact CE2-CD1 4.06Å; Y473-L518 HydrophobicContact CE2-CG 4.02Å
519K95.2Very high92.3Very high61 Ų6167.8 Ų67.827%0.26533%0.325SS..EExtended strand (participates in β ladder)trans-145.4146-177.564.4175.5-169.9173.20113C349 D418 N470 A521 L540C349-K519 HydrophobicContact CB-CG 3.97Å; C349-K519 WeakPolarHBondContact O-CG 3.24Å; C349-K519 PolarHBondContact O-N 3.36Å; D418-K519 WeakPolarHBondContact OD1-CE 3.4Å; D418-K519 IonicContact OD1-NZ 2.71Å; D418-K519 PolarHBondContact OD1-NZ 2.71Å; D418-K519 IonicContact OD2-NZ 2.82Å; D418-K519 PolarHBondContact OD2-NZ 3.41Å; N470-K519 VanDerWaalsContact OD1-CA 3.31Å; N470-K519 WeakPolarHBondContact OD1-CA 3.31Å; N470-K519 PolarHBondContact OD1-N 3.28Å; N470-K519 PolarHBondContact OD1-O 3.3Å; K519-A521 PolarHBondContact O-N 3.21Å; K519-L540 VanDerWaalsContact CE-CD1 3.47Å
520S91.9Very high93.8Very high91 Ų9159.5 Ų59.564%0.63630%0.295SS*.PPolyproline II helixtrans-68.2123.716755.40000110.8N470N470-S520 PolarHBondContact OD1-N 3.49Å
521A91.4Very high94.8Very high18 Ų1853.1 Ų53.115%0.14927%0.273CS..PPolyproline II helixtrans-68.1149169.600000112C349 K519 T525 R526C349-A521 HydrophobicContact CB-CB 4.44Å; K519-A521 PolarHBondContact O-N 3.21Å; A521-T525 HydrophobicContact CB-CG2 4.04Å; A521-R526 HydrophobicContact CB-CG 3.67Å
522S93.5Very high95.4Very high66 Ų6647.2 Ų47.246%0.46225%0.246SC..PPolyproline II helixtrans-63.8161.1174.686.50000111.2R524 T525 R526S522-R524 PolarHBondContact O-N 2.74Å; S522-T525 PolarHBondContact O-N 2.87Å; S522-T525 VanDerWaalsContact O-N 3.15Å; S522-T525 WeakPolarHBondContact OG-CB 3.4Å; S522-T525 PolarHBondContact OG-N 2.85Å; S522-T525 VanDerWaalsContact OG-N 3.09Å; S522-T525 PolarHBondContact OG-OG1 2.86Å; S522-R526 WeakPolarHBondContact O-CG 3.45Å; S522-R526 PolarHBondContact O-N 3.4Å
523S94.1Very high95.6Very high78 Ų7846.4 Ų46.455%0.54524%0.241SC..Hα-helixtrans-58.5-44.8176.7-108.70000112.9T525 R526 T527S523-T525 VanDerWaalsContact C-N 3.31Å; S523-T525 PolarHBondContact O-N 3.2Å; S523-R526 PolarHBondContact O-N 3.11Å; S523-R526 PolarHBondContact OG-NH2 2.95Å; S523-T527 PolarHBondContact O-N 2.76Å; S523-T527 PolarHBondContact O-OG1 2.84Å; S523-T527 VanDerWaalsContact O-OG1 3.14Å
524R93.7Very high95.6Very high166 Ų16644.5 Ų44.563%0.62623%0.233SC*.Hα-helixtrans-56.7-46.3174.4-179.1-178.3175.7-179.72.2111S522 T527 Q528S522-R524 PolarHBondContact O-N 2.74Å; R524-T527 PolarHBondContact O-N 2.87Å; R524-Q528 WeakPolarHBondContact O-CG 3.31Å; R524-Q528 PolarHBondContact O-N 2.86Å
525T95.1Very high95.5Very high35 Ų3545.8 Ų45.822%0.21524%0.241CC..Hα-helixtrans-62.8-44.9179.2-47.70000111.6A521 S522 S523 T527 Q528 L529 L540A521-T525 HydrophobicContact CB-CG2 4.04Å; S522-T525 PolarHBondContact O-N 2.87Å; S522-T525 VanDerWaalsContact O-N 3.15Å; S522-T525 WeakPolarHBondContact OG-CB 3.4Å; S522-T525 PolarHBondContact OG-N 2.85Å; S522-T525 VanDerWaalsContact OG-N 3.09Å; S522-T525 PolarHBondContact OG-OG1 2.86Å; S523-T525 VanDerWaalsContact C-N 3.31Å; S523-T525 PolarHBondContact O-N 3.2Å; T525-T527 PolarHBondContact O-N 3.47Å; T525-Q528 PolarHBondContact O-N 2.91Å; T525-L529 HydrophobicContact CG2-CD1 4.03Å; T525-L529 HydrophobicContact CG2-CG 4.28Å; T525-L529 WeakPolarHBondContact O-CB 3.47Å; T525-L529 VanDerWaalsContact O-CG 3.27Å; T525-L529 WeakPolarHBondContact O-CG 3.08Å; T525-L529 PolarHBondContact O-N 2.72Å; T525-L540 HydrophobicContact CG2-CD2 3.76Å
526R95.5Very high95.5Very high143 Ų14345.5 Ų45.554%0.5424%0.239SC..Hα-helixtrans-61.8-42.9177.4-70.2-176.4-61.3-1702.2112A521 S522 S523 L529 S530A521-R526 HydrophobicContact CB-CG 3.67Å; S522-R526 WeakPolarHBondContact O-CG 3.45Å; S522-R526 PolarHBondContact O-N 3.4Å; S523-R526 PolarHBondContact O-N 3.11Å; S523-R526 PolarHBondContact OG-NH2 2.95Å; R526-L529 PolarHBondContact O-N 3.32Å; R526-S530 PolarHBondContact O-N 3.48Å
527T95.4Very high95.5Very high87 Ų8745.5 Ų45.553%0.53424%0.239SC..Hα-helixtrans-59.7-49.9174.1-56.20000110.8S523 R524 T525 L529 S530S523-T527 PolarHBondContact O-N 2.76Å; S523-T527 PolarHBondContact O-OG1 2.84Å; S523-T527 VanDerWaalsContact O-OG1 3.14Å; R524-T527 PolarHBondContact O-N 2.87Å; T525-T527 PolarHBondContact O-N 3.47Å; T527-L529 PolarHBondContact O-N 2.89Å; T527-S530 PolarHBondContact O-N 2.71Å; T527-S530 PolarHBondContact O-OG 2.75Å
528Q96.4Very high95.6Very high39 Ų3942.1 Ų42.118%0.18223%0.225CC..Hα-helixtrans-62.1-44178.5-69.7-179.5-89.900112.6R524 T525 S530 L531 V543 V547R524-Q528 WeakPolarHBondContact O-CG 3.31Å; R524-Q528 PolarHBondContact O-N 2.86Å; T525-Q528 PolarHBondContact O-N 2.91Å; Q528-S530 VanDerWaalsContact C-N 3.26Å; Q528-S530 PolarHBondContact O-N 2.85Å; Q528-L531 WeakPolarHBondContact O-CB 2.98Å; Q528-L531 PolarHBondContact O-N 2.89Å; Q528-L531 VanDerWaalsContact O-N 3.07Å; Q528-V543 HydrophobicContact CB-CG1 3.64Å; Q528-V547 HydrophobicContact CB-CG2 4.17Å; Q528-V547 VanDerWaalsContact O-CG2 3.3Å; Q528-V547 WeakPolarHBondContact O-CG2 3.19Å
529L97.2Very high95.5Very high1 Ų141.9 Ų41.91%0.00522%0.224CC..Hα-helixtrans-59.7-35.9175.9-72.4176000112.1F420 R422 T525 R526 T527 L531 L532 L540 V543F420-L529 HydrophobicContact CB-CD1 4.29Å; F420-L529 HydrophobicContact CB-CD2 4.1Å; F420-L529 HydrophobicContact CD1-CD2 3.77Å; F420-L529 HydrophobicContact CD2-CD2 3.52Å; F420-L529 HydrophobicContact CE1-CD2 4.05Å; F420-L529 HydrophobicContact CE2-CD2 3.83Å; F420-L529 HydrophobicContact CG-CD2 3.49Å; F420-L529 VanDerWaalsContact CG-CD2 3.49Å; F420-L529 HydrophobicContact CZ-CD2 4.08Å; R422-L529 WeakPolarHBondContact CD-O 3.32Å; R422-L529 PolarHBondContact NE-O 2.76Å; R422-L529 VanDerWaalsContact NE-O 3.17Å; R422-L529 PolarHBondContact NH1-O 3.47Å; T525-L529 HydrophobicContact CG2-CD1 4.03Å; T525-L529 HydrophobicContact CG2-CG 4.28Å; T525-L529 WeakPolarHBondContact O-CB 3.47Å; T525-L529 VanDerWaalsContact O-CG 3.27Å; T525-L529 WeakPolarHBondContact O-CG 3.08Å; T525-L529 PolarHBondContact O-N 2.72Å; R526-L529 PolarHBondContact O-N 3.32Å; T527-L529 PolarHBondContact O-N 2.89Å; L529-L531 PolarHBondContact O-N 2.84Å; L529-L531 VanDerWaalsContact O-N 3.16Å; L529-L532 HydrophobicContact CD2-CD1 3.99Å; L529-L532 WeakPolarHBondContact O-CB 3.39Å; L529-L532 PolarHBondContact O-N 3.23Å; L529-L532 VanDerWaalsContact O-N 3.13Å; L529-L540 HydrophobicContact CD1-CD2 4.32Å; L529-V543 HydrophobicContact CD2-CG1 4.13Å; L529-V543 HydrophobicContact CD2-CG2 3.68Å; L529-V543 HydrophobicContact CG-CG1 4.49Å
530S96.6Very high95.6Very high12 Ų1240.1 Ų40.18%0.08422%0.217CC..THydrogen-bonded Turntrans-66.4-11.5177.170.10000114.8A341 R342 R526 T527 Q528A341-S530 CarbonylContact C-O 3.53Å; A341-S530 WeakPolarHBondContact CA-O 3.39Å; A341-S530 WeakPolarHBondContact CB-OG 3.27Å; R342-S530 PolarHBondContact N-O 3.45Å; R526-S530 PolarHBondContact O-N 3.48Å; T527-S530 PolarHBondContact O-N 2.71Å; T527-S530 PolarHBondContact O-OG 2.75Å; Q528-S530 VanDerWaalsContact C-N 3.26Å; Q528-S530 PolarHBondContact O-N 2.85Å
531L96.6Very high95.6Very high30 Ų3037.5 Ų37.516%0.15720%0.199CC..THydrogen-bonded Turntrans-89.8-13.6175.5-52.3173.8000112.6V339 A341 Q528 L529 V547 R550V339-L531 HydrophobicContact CB-CB 4.47Å; V339-L531 HydrophobicContact CB-CD2 4.28Å; V339-L531 HydrophobicContact CG1-CB 4.28Å; V339-L531 HydrophobicContact CG1-CD2 4.45Å; V339-L531 WeakPolarHBondContact O-CD2 3.19Å; A341-L531 HydrophobicContact CB-CD2 4.39Å; Q528-L531 WeakPolarHBondContact O-CB 2.98Å; Q528-L531 PolarHBondContact O-N 2.89Å; Q528-L531 VanDerWaalsContact O-N 3.07Å; L529-L531 PolarHBondContact O-N 2.84Å; L529-L531 VanDerWaalsContact O-N 3.16Å; L531-V547 HydrophobicContact CB-CG1 4.41Å; L531-V547 HydrophobicContact CB-CG2 4.12Å; L531-V547 HydrophobicContact CD1-CG1 3.61Å; L531-V547 HydrophobicContact CD1-CG2 4.37Å; L531-R550 VanDerWaalsContact O-CD 3.27Å; L531-R550 WeakPolarHBondContact O-CD 3.49Å; L531-R550 PolarHBondContact O-NE 3.34Å
532L97.2Very high95.9Very high0 Ų036.7 Ų36.70%019%0.192CC..SBendtrans-82.1164-177.9-64.8-173.9000112.3F420 R422 L529 L536 V543 L546 V547F420-L532 HydrophobicContact CE1-CD1 4.44Å; F420-L532 HydrophobicContact CE2-CD1 4.03Å; F420-L532 HydrophobicContact CZ-CD1 3.67Å; R422-L532 PolarHBondContact NE-O 3.23Å; R422-L532 PolarHBondContact NH2-O 3.12Å; L529-L532 HydrophobicContact CD2-CD1 3.99Å; L529-L532 WeakPolarHBondContact O-CB 3.39Å; L529-L532 PolarHBondContact O-N 3.23Å; L529-L532 VanDerWaalsContact O-N 3.13Å; L532-L536 HydrophobicContact CD1-CD2 4.39Å; L532-V543 HydrophobicContact CD1-CG1 4.32Å; L532-V543 HydrophobicContact CD1-CG2 4.38Å; L532-L546 HydrophobicContact CD1-CB 4.44Å; L532-L546 HydrophobicContact CD1-CD1 4.46Å; L532-L546 HydrophobicContact CD2-CB 3.64Å; L532-V547 HydrophobicContact CD2-CG2 3.67Å; L532-V547 HydrophobicContact CG-CG2 4.07Å
533P95.9Very high96Very high0 Ų033.7 Ų33.70%017%0.171CC..  trans-49.6157.4179.5-23.629.4000113.9Y315 I316 R422 T535 L536Y315-P533 VanDerWaalsContact O-CG 3.3Å; Y315-P533 WeakPolarHBondContact O-CG 3.15Å; I316-P533 HydrophobicContact CD1-CG 4.2Å; R422-P533 PolarHBondContact NE-O 3.01Å; P533-T535 PolarHBondContact O-N 2.9Å; P533-L536 HydrophobicContact CG-CD2 4.35Å
534D94.9Very high96.1Very high14 Ų1432.4 Ų32.48%0.07516%0.156CC..SBendtrans-62.9-28.8-178.5-90.217.7000113.1R342 V344 C423 N424R342-D534 IonicContact CZ-OD1 2.77Å; R342-D534 IonicContact CZ-OD2 3.83Å; R342-D534 IonicContact NE-OD1 3.62Å; R342-D534 PolarHBondContact NE-OD1 3.37Å; R342-D534 IonicContact NE-OD2 2.75Å; R342-D534 IonicContact NH2-OD1 2.58Å; R342-D534 PolarHBondContact NH2-OD1 3.1Å; R342-D534 IonicContact NH2-OD2 2.82Å; R342-D534 PolarHBondContact NH2-OD2 2.6Å; V344-D534 HydrophobicContact CG1-CB 4.17Å; C423-D534 CarbonylContact C-O 3.53Å; C423-D534 WeakPolarHBondContact CA-O 3.39Å; C423-D534 PolarHBondContact N-O 2.9Å; N424-D534 HydrophobicContact CB-CB 4.02Å; N424-D534 PolarHBondContact N-O 3.14Å; N424-D534 PolarHBondContact ND2-OD2 2.83Å
535T96.3Very high96.2Very high27 Ų2724.5 Ų24.517%0.16613%0.126CC..SBendtrans-130.9124.8169-58.80000110.2Y315 L383 R422 C423 P533Y315-T535 HydrophobicContact CD1-CG2 4.34Å; Y315-T535 WeakPolarHBondContact CD1-O 2.83Å; Y315-T535 HydrophobicContact CE1-CG2 4.03Å; L383-T535 VanDerWaalsContact O-CG2 3.3Å; L383-T535 WeakPolarHBondContact O-CG2 3.36Å; R422-T535 CarbonylContact O-C 3.58Å; R422-T535 VanDerWaalsContact O-CA 3.25Å; R422-T535 WeakPolarHBondContact O-CA 3.27Å; C423-T535 HydrophobicContact CB-CG2 4.2Å; P533-T535 PolarHBondContact O-N 2.9Å
536L97.4Very high96.3Very high1 Ų122.9 Ų22.91%0.00512%0.116CC..EExtended strand (participates in β ladder)trans-166.2139174.7-177.364.3000110I316 F420 R422 L532 P533 L546I316-L536 HydrophobicContact CD1-CD2 4.26Å; F420-L536 HydrophobicContact CE2-CB 4.42Å; F420-L536 HydrophobicContact CE2-CD2 4.39Å; F420-L536 HydrophobicContact CE2-CG 4.32Å; F420-L536 HydrophobicContact CZ-CD2 4.12Å; F420-L536 HydrophobicContact CZ-CG 4.31Å; R422-L536 PolarHBondContact N-O 3.38Å; R422-L536 PolarHBondContact O-N 3.34Å; L532-L536 HydrophobicContact CD1-CD2 4.39Å; P533-L536 HydrophobicContact CG-CD2 4.35Å; L536-L546 HydrophobicContact CD2-CD1 4.28Å
537L97.9Very high96.4Very high0 Ų017 Ų170%010%0.096CC..EExtended strand (participates in β ladder)trans-122.8119.1175.8175.351000110.6F350 M374 C375 N385 H387 F420 L421F350-L537 HydrophobicContact CE1-CD1 4.29Å; F350-L537 HydrophobicContact CZ-CD1 4.06Å; M374-L537 HydrophobicContact CB-CD2 4.32Å; M374-L537 HydrophobicContact CG-CD2 3.88Å; M374-L537 VanDerWaalsContact O-CD2 3.31Å; M374-L537 WeakPolarHBondContact O-CD2 3.42Å; M374-L537 HydrophobicContact SD-CD1 4.12Å; M374-L537 HydrophobicContact SD-CD2 4.29Å; M374-L537 HydrophobicContact SD-CG 4.5Å; C375-L537 VanDerWaalsContact CA-CD2 3.49Å; N385-L537 PolarHBondContact ND2-O 3.03Å; N385-L537 PolarHBondContact OD1-N 3.09Å; N385-L537 PolarHBondContact OD1-O 3.2Å; H387-L537 HydrophobicContact CB-CD2 4.22Å; H387-L537 HydrophobicContact CB-CG 3.81Å; F420-L537 WeakPolarHBondContact O-CA 3.28Å; F420-L537 WeakPolarHBondContact O-CD1 3.5Å; L421-L537 HydrophobicContact CB-CD1 4.15Å; L421-L537 HydrophobicContact CD1-CB 3.87Å
538H97.7Very high96.5Very high11 Ų1113.6 Ų13.65%0.0518%0.075CC..EExtended strand (participates in β ladder)trans-156.4168.3179.3-149.8-83.5000112.7C419 F420 L546C419-H538 CarbonylContact C-O 3.5Å; C419-H538 WeakPolarHBondContact CA-O 3.38Å; F420-H538 WeakPolarHBondContact CD1-O 3.48Å; F420-H538 HydrophobicContact CE1-CB 3.67Å; F420-H538 HydrophobicContact CZ-CB 3.81Å; F420-H538 PolarHBondContact N-O 2.92Å; F420-H538 PolarHBondContact O-N 2.68Å; H538-L546 HydrophobicContact CB-CD1 4.37Å
539C95.8Very high96.5Very high0 Ų011.8 Ų11.80%07%0.066CC..EExtended strand (participates in β ladder)trans-64.2139.4166.5700000111.7H387 D416 D418 S541 C542H387-C539 PolarHBondContact NE2-N 2.95Å; D416-C539 HydrophobicContact CB-CB 4.09Å; D418-C539 CarbonylContact O-C 3.58Å; D418-C539 WeakPolarHBondContact O-CA 3.48Å; C539-S541 PolarHBondContact O-N 3.27Å; C539-C542 PolarHBondContact O-N 3.32Å
540L96.1Very high96.5Very high23 Ų2311.8 Ų11.812%0.127%0.066CC..G310 helixtrans-64.4-27.2-176.5-85.1165.4000113C349 D418 F420 K519 T525 L529 C542 V543C349-L540 HydrophobicContact CB-CD1 4.1Å; D418-L540 WeakPolarHBondContact O-CB 3.5Å; D418-L540 PolarHBondContact O-N 3.3Å; D418-L540 VanDerWaalsContact OD2-CD1 3.31Å; D418-L540 WeakPolarHBondContact OD2-CD1 3.34Å; F420-L540 HydrophobicContact CB-CD2 3.87Å; F420-L540 HydrophobicContact CB-CG 4.18Å; F420-L540 HydrophobicContact CD1-CD2 3.95Å; F420-L540 HydrophobicContact CD1-CG 4.21Å; F420-L540 HydrophobicContact CG-CD2 4.29Å; K519-L540 VanDerWaalsContact CE-CD1 3.47Å; T525-L540 HydrophobicContact CG2-CD2 3.76Å; L529-L540 HydrophobicContact CD1-CD2 4.32Å; L540-C542 VanDerWaalsContact C-N 3.27Å; L540-C542 PolarHBondContact O-N 3.04Å; L540-V543 HydrophobicContact CD2-CG2 4.22Å; L540-V543 WeakPolarHBondContact O-CB 3.39Å; L540-V543 WeakPolarHBondContact O-CG2 3.2Å; L540-V543 PolarHBondContact O-N 3.33Å
541S93.9Very high96.5Very high37 Ų3711.6 Ų11.626%0.2596%0.064SC..G310 helixtrans-66.4-26.2-179.653.70000112.6D416 C539 H544 R592D416-S541 WeakPolarHBondContact OD2-CB 3.32Å; D416-S541 PolarHBondContact OD2-OG 3.26Å; C539-S541 PolarHBondContact O-N 3.27Å; S541-H544 PolarHBondContact O-CE1 3.37Å; S541-H544 PolarHBondContact O-ND1 2.86Å; S541-R592 VanDerWaalsContact C-NH1 3.31Å; S541-R592 PolarHBondContact OG-NH1 2.8Å; S541-R592 PolarHBondContact OG-NH2 2.58Å
542C95.9Very high96.5Very high0 Ų011.1 Ų11.10%06%0.062CC..G310 helixtrans-81.2-12.4175.8-69.60000115.5T413 C539 L540 H544 L545 L546 R592T413-C542 WeakPolarHBondContact CG2-SG 3.5Å; C539-C542 PolarHBondContact O-N 3.32Å; L540-C542 VanDerWaalsContact C-N 3.27Å; L540-C542 PolarHBondContact O-N 3.04Å; C542-H544 PolarHBondContact O-N 2.9Å; C542-L545 PolarHBondContact O-N 3.48Å; C542-L546 HydrophobicContact CB-CD1 4.16Å; C542-L546 HydrophobicContact CB-CG 4.35Å; C542-L546 PolarHBondContact O-N 3.19Å; C542-R592 PolarHBondContact SG-NH1 3.01Å
543V96.9Very high96.4Very high4 Ų411.1 Ų11.12%0.0246%0.062CC..Hα-helixtrans-53-31.6-170.2167.30000113.7F420 Q528 L529 L532 L540 V547F420-V543 HydrophobicContact CD1-CG2 3.67Å; F420-V543 HydrophobicContact CE1-CG2 3.35Å; F420-V543 HydrophobicContact CZ-CG2 4.16Å; Q528-V543 HydrophobicContact CB-CG1 3.64Å; L529-V543 HydrophobicContact CD2-CG1 4.13Å; L529-V543 HydrophobicContact CD2-CG2 3.68Å; L529-V543 HydrophobicContact CG-CG1 4.49Å; L532-V543 HydrophobicContact CD1-CG1 4.32Å; L532-V543 HydrophobicContact CD1-CG2 4.38Å; L540-V543 HydrophobicContact CD2-CG2 4.22Å; L540-V543 WeakPolarHBondContact O-CB 3.39Å; L540-V543 WeakPolarHBondContact O-CG2 3.2Å; L540-V543 PolarHBondContact O-N 3.33Å; V543-V547 WeakPolarHBondContact O-CB 3.46Å; V543-V547 VanDerWaalsContact O-CG2 3.27Å; V543-V547 WeakPolarHBondContact O-CG2 3.36Å; V543-V547 PolarHBondContact O-N 2.77Å; V543-V547 VanDerWaalsContact O-N 3.15Å
544H94.8Very high96.3Very high50 Ų5011.1 Ų11.123%0.2316%0.062CC..Hα-helixtrans-70.4-40.1179.465.3-81.9000113.3S541 C542 L548 W595S541-H544 PolarHBondContact O-CE1 3.37Å; S541-H544 PolarHBondContact O-ND1 2.86Å; C542-H544 PolarHBondContact O-N 2.9Å; H544-L548 WeakPolarHBondContact O-CG 3.3Å; H544-L548 PolarHBondContact O-N 2.93Å; H544-W595 AromaticContact CD2-CD1 3.41Å; H544-W595 VanDerWaalsContact CD2-CD1 3.41Å; H544-W595 AromaticContact CD2-NE1 3.49Å; H544-W595 PolarHBondContact CD2-NE1 3.16Å; H544-W595 AromaticContact NE2-CD1 3.35Å; H544-W595 VanDerWaalsContact NE2-CD1 3.35Å; H544-W595 AromaticContact NE2-NE1 3.92Å
545L97Very high96.3Very high1 Ų111.2 Ų11.21%0.0056%0.062CC..Hα-helixtrans-70.4-42.7175.9-53.1-178.8000111.1C542 V547 L548 H549 L588 L591 R592 W595 F617C542-L545 PolarHBondContact O-N 3.48Å; L545-V547 PolarHBondContact O-N 3.41Å; L545-L548 PolarHBondContact O-N 3.29Å; L545-H549 PolarHBondContact O-N 2.73Å; L545-L588 HydrophobicContact CD1-CD1 4.32Å; L545-L591 HydrophobicContact CD1-CD2 4.17Å; L545-L591 HydrophobicContact CD1-CG 4.07Å; L545-R592 HydrophobicContact CD1-CB 4.44Å; L545-R592 HydrophobicContact CD1-CG 3.54Å; L545-W595 HydrophobicContact CD2-CB 3.9Å; L545-W595 HydrophobicContact CD2-CD2 4.3Å; L545-W595 HydrophobicContact CD2-CG 3.62Å; L545-F617 HydrophobicContact CB-CE2 4.42Å; L545-F617 HydrophobicContact CD2-CD2 4.35Å; L545-F617 HydrophobicContact CD2-CE2 3.95Å
546L97.7Very high96.1Very high0 Ų011 Ų110%06%0.061CC..Hα-helixtrans-59.2-36.1177.7-63.4172.7000112.1I316 F420 L532 L536 H538 C542 R550 F578 L582I316-L546 HydrophobicContact CD1-CB 4.38Å; I316-L546 HydrophobicContact CD1-CD2 4.01Å; I316-L546 HydrophobicContact CG1-CD2 4.34Å; F420-L546 HydrophobicContact CZ-CD1 4.38Å; L532-L546 HydrophobicContact CD1-CB 4.44Å; L532-L546 HydrophobicContact CD1-CD1 4.46Å; L532-L546 HydrophobicContact CD2-CB 3.64Å; L536-L546 HydrophobicContact CD2-CD1 4.28Å; H538-L546 HydrophobicContact CB-CD1 4.37Å; C542-L546 HydrophobicContact CB-CD1 4.16Å; C542-L546 HydrophobicContact CB-CG 4.35Å; C542-L546 PolarHBondContact O-N 3.19Å; L546-R550 VanDerWaalsContact O-CB 3.23Å; L546-R550 WeakPolarHBondContact O-CB 3.47Å; L546-R550 PolarHBondContact O-N 3.12Å; L546-F578 HydrophobicContact CD2-CE1 4.17Å; L546-F578 HydrophobicContact CD2-CZ 4.24Å; L546-L582 HydrophobicContact CD2-CD1 3.77Å; L546-L582 HydrophobicContact CD2-CD2 3.97Å
547V97.2Very high95.8Very high21 Ų2111 Ų1113%0.1276%0.06CC..Hα-helixtrans-72.1-36.3173.91670000112.5Q528 L531 L532 V543 L545 Q551Q528-V547 HydrophobicContact CB-CG2 4.17Å; Q528-V547 VanDerWaalsContact O-CG2 3.3Å; Q528-V547 WeakPolarHBondContact O-CG2 3.19Å; L531-V547 HydrophobicContact CB-CG1 4.41Å; L531-V547 HydrophobicContact CB-CG2 4.12Å; L531-V547 HydrophobicContact CD1-CG1 3.61Å; L531-V547 HydrophobicContact CD1-CG2 4.37Å; L532-V547 HydrophobicContact CD2-CG2 3.67Å; L532-V547 HydrophobicContact CG-CG2 4.07Å; V543-V547 WeakPolarHBondContact O-CB 3.46Å; V543-V547 VanDerWaalsContact O-CG2 3.27Å; V543-V547 WeakPolarHBondContact O-CG2 3.36Å; V543-V547 PolarHBondContact O-N 2.77Å; V543-V547 VanDerWaalsContact O-N 3.15Å; L545-V547 PolarHBondContact O-N 3.41Å; V547-Q551 WeakPolarHBondContact O-CB 3.24Å; V547-Q551 PolarHBondContact O-N 2.72Å
548L97.1Very high95.5Very high15 Ų1513.2 Ų13.28%0.0797%0.072CC..Hα-helixtrans-68.4-47.6176.8-73.3164.6000111.3H544 L545 R550 Q551 L552 W595 L613 F617H544-L548 WeakPolarHBondContact O-CG 3.3Å; H544-L548 PolarHBondContact O-N 2.93Å; L545-L548 PolarHBondContact O-N 3.29Å; L548-R550 VanDerWaalsContact C-N 3.35Å; L548-R550 PolarHBondContact O-N 2.74Å; L548-Q551 PolarHBondContact O-N 3.12Å; L548-L552 PolarHBondContact O-N 2.68Å; L548-W595 HydrophobicContact CD1-CH2 4.04Å; L548-W595 HydrophobicContact CD1-CZ2 3.66Å; L548-L613 HydrophobicContact CD2-CB 4.16Å; L548-F617 HydrophobicContact CB-CD1 4.28Å; L548-F617 HydrophobicContact CB-CD2 4.11Å; L548-F617 HydrophobicContact CB-CE2 4.35Å; L548-F617 HydrophobicContact CB-CG 4.06Å; L548-F617 HydrophobicContact CD1-CB 4.27Å; L548-F617 HydrophobicContact CD1-CD2 3.82Å; L548-F617 HydrophobicContact CD1-CG 4.17Å
549H97.3Very high95Very high0 Ų018.8 Ų18.80%010%0.1CC..Hα-helixtrans-54.9-49.5171.8173.3-101.1000111.5L545 Q551 L552 L553 F578L545-H549 PolarHBondContact O-N 2.73Å; H549-Q551 VanDerWaalsContact C-N 3.26Å; H549-Q551 PolarHBondContact O-N 2.95Å; H549-L552 PolarHBondContact O-N 3.23Å; H549-L552 VanDerWaalsContact O-N 3.13Å; H549-L553 WeakPolarHBondContact O-CB 3.48Å; H549-L553 PolarHBondContact O-N 3.23Å; H549-F578 HydrophobicContact CB-CD1 3.89Å; H549-F578 HydrophobicContact CB-CD2 4.32Å; H549-F578 HydrophobicContact CB-CE1 3.67Å; H549-F578 HydrophobicContact CB-CE2 4.12Å; H549-F578 HydrophobicContact CB-CG 4.23Å; H549-F578 HydrophobicContact CB-CZ 3.79Å; H549-F578 AromaticContact CD2-CD1 3.33Å; H549-F578 WeakPolarHBondContact CD2-CD1 3.48Å; H549-F578 AromaticContact CD2-CG 3.41Å; H549-F578 VanDerWaalsContact CD2-CG 3.41Å; H549-F578 WeakPolarHBondContact CD2-CG 3.33Å; H549-F578 AromaticContact CE1-CD1 3.86Å; H549-F578 AromaticContact CG-CD1 3.33Å; H549-F578 AromaticContact CG-CE1 3.55Å; H549-F578 AromaticContact CG-CG 3.79Å; H549-F578 AromaticContact ND1-CD1 3.67Å; H549-F578 AromaticContact ND1-CE1 3.86Å; H549-F578 AromaticContact NE2-CD1 3.68Å; H549-F578 AromaticContact NE2-CG 3.98Å
550R96.5Very high94.6Very high2 Ų224.1 Ų24.11%0.00813%0.128CC..Hα-helixtrans-69.2-20.9-178.6-171.5160.6167102.4-4.1114D329 L330 V339 L531 L546 L548 A554D329-R550 VanDerWaalsContact CG-NH2 3.34Å; D329-R550 PolarHBondContact O-NH2 3.32Å; D329-R550 IonicContact OD2-CZ 3.53Å; D329-R550 IonicContact OD2-NH1 2.92Å; D329-R550 PolarHBondContact OD2-NH1 3.17Å; D329-R550 IonicContact OD2-NH2 3.21Å; D329-R550 PolarHBondContact OD2-NH2 2.82Å; L330-R550 HydrophobicContact CD1-CG 4.03Å; V339-R550 WeakPolarHBondContact CG2-O 3.3Å; L531-R550 VanDerWaalsContact O-CD 3.27Å; L531-R550 WeakPolarHBondContact O-CD 3.49Å; L531-R550 PolarHBondContact O-NE 3.34Å; L546-R550 VanDerWaalsContact O-CB 3.23Å; L546-R550 WeakPolarHBondContact O-CB 3.47Å; L546-R550 PolarHBondContact O-N 3.12Å; L548-R550 VanDerWaalsContact C-N 3.35Å; L548-R550 PolarHBondContact O-N 2.74Å; R550-A554 WeakPolarHBondContact O-CB 3.23Å; R550-A554 PolarHBondContact O-N 3.06Å; R550-A554 VanDerWaalsContact O-N 3.16Å
551Q96.6Very high94.1Very high7 Ų724.6 Ų24.63%0.03313%0.129CC..Hα-helixtrans-74.5-46167.9-179.471.654.400111.3G337 V339 V547 L548 H549 L553 A554 D555 L610 K614G337-Q551 PolarHBondContact O-NE2 2.77Å; V339-Q551 HydrophobicContact CG2-CB 4.3Å; V547-Q551 WeakPolarHBondContact O-CB 3.24Å; V547-Q551 PolarHBondContact O-N 2.72Å; L548-Q551 PolarHBondContact O-N 3.12Å; H549-Q551 VanDerWaalsContact C-N 3.26Å; H549-Q551 PolarHBondContact O-N 2.95Å; Q551-L553 VanDerWaalsContact C-N 3.31Å; Q551-L553 PolarHBondContact O-N 3.49Å; Q551-A554 CarbonylContact O-C 3.58Å; Q551-A554 WeakPolarHBondContact O-CA 3.48Å; Q551-A554 WeakPolarHBondContact O-CB 3.39Å; Q551-A554 PolarHBondContact O-N 3.11Å; Q551-D555 PolarHBondContact NE2-OD1 2.96Å; Q551-D555 PolarHBondContact O-N 3.24Å; Q551-D555 VanDerWaalsContact O-OD2 3.11Å; Q551-L610 HydrophobicContact CG-CD1 4.39Å; Q551-L610 HydrophobicContact CG-CD2 4.12Å; Q551-L610 HydrophobicContact CG-CG 4.44Å; Q551-K614 HydrophobicContact CG-CD 3.76Å; Q551-K614 HydrophobicContact CG-CG 4.35Å
552L96.3Very high93.4Very high21 Ų2128.3 Ų28.311%0.1115%0.152CC..Hα-helixtrans-57.3-46.1174.6-71.2173.8000111.2L548 H549 A554 D555 T556 I574 L575 K614 F617L548-L552 PolarHBondContact O-N 2.68Å; H549-L552 PolarHBondContact O-N 3.23Å; H549-L552 VanDerWaalsContact O-N 3.13Å; L552-A554 VanDerWaalsContact C-N 3.26Å; L552-A554 PolarHBondContact O-N 2.74Å; L552-D555 PolarHBondContact O-N 2.68Å; L552-T556 PolarHBondContact O-N 2.72Å; L552-T556 PolarHBondContact O-OG1 3.07Å; L552-I574 HydrophobicContact CD1-CD1 4.14Å; L552-I574 HydrophobicContact CD1-CG2 4.06Å; L552-L575 HydrophobicContact CB-CD2 4.38Å; L552-K614 HydrophobicContact CD2-CB 4.06Å; L552-K614 HydrophobicContact CD2-CD 4.13Å; L552-K614 HydrophobicContact CD2-CG 4.2Å; L552-F617 HydrophobicContact CD1-CD1 3.73Å; L552-F617 HydrophobicContact CD1-CE1 3.91Å
553L94.9Very high92.7Very high0 Ų031.7 Ų31.70%017%0.172CC..Hα-helixtrans-54.5-41.6172.8-175.975.8000111.8P318 L330 H549 Q551 L557 L575 F692P318-L553 HydrophobicContact CB-CD2 4.45Å; P318-L553 HydrophobicContact CG-CD1 4.43Å; P318-L553 HydrophobicContact CG-CD2 4.23Å; L330-L553 HydrophobicContact CD1-CD2 4.26Å; L330-L553 HydrophobicContact CD2-CD2 4.09Å; L330-L553 HydrophobicContact CD2-CG 3.96Å; H549-L553 WeakPolarHBondContact O-CB 3.48Å; H549-L553 PolarHBondContact O-N 3.23Å; Q551-L553 VanDerWaalsContact C-N 3.31Å; Q551-L553 PolarHBondContact O-N 3.49Å; L553-L557 HydrophobicContact CD1-CD1 3.56Å; L553-L557 HydrophobicContact CD1-CG 4.24Å; L553-L557 HydrophobicContact CG-CD1 3.96Å; L553-L557 WeakPolarHBondContact O-CB 3.45Å; L553-L557 VanDerWaalsContact O-CG 3.22Å; L553-L557 WeakPolarHBondContact O-CG 3.4Å; L553-L557 PolarHBondContact O-N 3.27Å; L553-L575 HydrophobicContact CB-CD2 3.95Å; L553-L575 HydrophobicContact CD1-CD1 4.46Å; L553-L575 HydrophobicContact CD1-CD2 4.08Å; L553-F692 HydrophobicContact CD1-CE2 4.37Å; L553-F692 HydrophobicContact CD1-CZ 4.06Å
554A94.9Very high91.8Very high0 Ų035 Ų350%019%0.189CC..Hα-helixtrans-71.2-40.1177.600000113L330 L332 V339 R550 Q551 L552 L558L330-A554 HydrophobicContact CD1-CB 3.93Å; L330-A554 HydrophobicContact CG-CB 4.28Å; L332-A554 HydrophobicContact CD2-CB 3.69Å; L332-A554 HydrophobicContact CG-CB 4.16Å; V339-A554 HydrophobicContact CG2-CB 3.72Å; R550-A554 WeakPolarHBondContact O-CB 3.23Å; R550-A554 PolarHBondContact O-N 3.06Å; R550-A554 VanDerWaalsContact O-N 3.16Å; Q551-A554 CarbonylContact O-C 3.58Å; Q551-A554 WeakPolarHBondContact O-CA 3.48Å; Q551-A554 WeakPolarHBondContact O-CB 3.39Å; Q551-A554 PolarHBondContact O-N 3.11Å; L552-A554 VanDerWaalsContact C-N 3.26Å; L552-A554 PolarHBondContact O-N 2.74Å; A554-L558 HydrophobicContact CB-CD1 4.44Å; A554-L558 WeakPolarHBondContact O-CB 3.48Å; A554-L558 PolarHBondContact O-N 3.32Å; A554-L558 VanDerWaalsContact O-N 3.09Å
555D93.8Very high91Very high15 Ų1540.1 Ų40.18%0.0821%0.213CC..Hα-helixtrans-61.9-53.8176.1-50.9-52.7000109.7Q551 L552 L557 L558 M559 D560 K614Q551-D555 PolarHBondContact NE2-OD1 2.96Å; Q551-D555 PolarHBondContact O-N 3.24Å; Q551-D555 VanDerWaalsContact O-OD2 3.11Å; L552-D555 PolarHBondContact O-N 2.68Å; D555-L557 PolarHBondContact O-N 2.94Å; D555-L558 PolarHBondContact O-N 2.93Å; D555-M559 WeakPolarHBondContact O-CA 3.48Å; D555-M559 VanDerWaalsContact O-CB 3.26Å; D555-M559 WeakPolarHBondContact O-CB 3.37Å; D555-M559 PolarHBondContact O-N 2.96Å; D555-D560 PolarHBondContact O-N 3.44Å; D555-K614 IonicContact OD1-NZ 2.73Å; D555-K614 PolarHBondContact OD1-NZ 3.43Å; D555-K614 WeakPolarHBondContact OD2-CD 3.3Å; D555-K614 WeakPolarHBondContact OD2-CE 3.33Å; D555-K614 IonicContact OD2-NZ 3.5Å; D555-K614 PolarHBondContact OD2-NZ 3.41Å
556T92.4Very high90.3Very high23 Ų2342.4 Ų42.414%0.14123%0.225CC..Hα-helixtrans-69.2-33.7-174.2-560000113.2L552 D560 R561 I570 L575L552-T556 PolarHBondContact O-N 2.72Å; L552-T556 PolarHBondContact O-OG1 3.07Å; T556-D560 VanDerWaalsContact CA-OD2 3.23Å; T556-D560 WeakPolarHBondContact CA-OD2 3.49Å; T556-D560 PolarHBondContact N-OD2 3.02Å; T556-D560 PolarHBondContact OG1-OD2 3.41Å; T556-R561 WeakPolarHBondContact O-CG 3.27Å; T556-I570 HydrophobicContact CG2-CD1 4.48Å; T556-I570 HydrophobicContact CG2-CG2 3.41Å; T556-I570 VanDerWaalsContact CG2-CG2 3.41Å; T556-L575 HydrophobicContact CG2-CD1 3.99Å
557L91.4Very high89.6Confident0 Ų044.4 Ų44.40%024%0.241CC..Hα-helixtrans-88.3-15.2-179.9-59.8-174.3000115.2P318 F327 L330 L553 D555 R561 I570 F692 L694P318-L557 HydrophobicContact CG-CD1 3.87Å; F327-L557 HydrophobicContact CE1-CD1 4.41Å; F327-L557 HydrophobicContact CE2-CB 3.81Å; F327-L557 HydrophobicContact CE2-CD1 4.32Å; F327-L557 HydrophobicContact CZ-CB 4Å; F327-L557 HydrophobicContact CZ-CD1 3.84Å; F327-L557 HydrophobicContact CZ-CG 4.46Å; L330-L557 HydrophobicContact CD2-CB 4.35Å; L330-L557 HydrophobicContact CD2-CD1 4.17Å; L553-L557 HydrophobicContact CD1-CD1 3.56Å; L553-L557 HydrophobicContact CD1-CG 4.24Å; L553-L557 HydrophobicContact CG-CD1 3.96Å; L553-L557 WeakPolarHBondContact O-CB 3.45Å; L553-L557 VanDerWaalsContact O-CG 3.22Å; L553-L557 WeakPolarHBondContact O-CG 3.4Å; L553-L557 PolarHBondContact O-N 3.27Å; D555-L557 PolarHBondContact O-N 2.94Å; L557-R561 PolarHBondContact O-NH1 3.08Å; L557-I570 HydrophobicContact CD2-CD1 3.43Å; L557-I570 VanDerWaalsContact CD2-CD1 3.43Å; L557-F692 HydrophobicContact CD1-CE1 4.21Å; L557-F692 HydrophobicContact CD1-CZ 4.31Å; L557-F692 HydrophobicContact CD2-CD1 4.39Å; L557-F692 HydrophobicContact CD2-CE1 3.85Å; L557-L694 HydrophobicContact CD1-CD1 3.82Å; L557-L694 HydrophobicContact CD2-CD1 3.96Å
558L91Very high89.1Confident48 Ų4848.7 Ų48.725%0.25126%0.263SS..Hα-helixtrans-125.2-18.6-175.5-58170.3000115.4F327 L330 L332 A554 D555 M564F327-L558 HydrophobicContact CD2-CD2 3.86Å; F327-L558 HydrophobicContact CE2-CD2 3.99Å; L330-L558 HydrophobicContact CG-CD1 4.3Å; L332-L558 HydrophobicContact CD1-CB 4.02Å; L332-L558 HydrophobicContact CD1-CD1 4.31Å; L332-L558 HydrophobicContact CG-CD1 3.93Å; A554-L558 HydrophobicContact CB-CD1 4.44Å; A554-L558 WeakPolarHBondContact O-CB 3.48Å; A554-L558 PolarHBondContact O-N 3.32Å; A554-L558 VanDerWaalsContact O-N 3.09Å; D555-L558 PolarHBondContact O-N 2.93Å; L558-M564 HydrophobicContact CD2-CE 3.78Å; L558-M564 HydrophobicContact CD2-SD 3.73Å
559M87.6Confident88.7Confident128 Ų12853 Ų5363%0.63129%0.286SS*.THydrogen-bonded Turntrans-117.6-45.2-177.7-57.4-64.6-59.200112.5L332 D555L332-M559 HydrophobicContact CD1-CG 3.36Å; L332-M559 HydrophobicContact CD1-SD 3.58Å; L332-M559 VanDerWaalsContact CD1-SD 3.58Å; D555-M559 WeakPolarHBondContact O-CA 3.48Å; D555-M559 VanDerWaalsContact O-CB 3.26Å; D555-M559 WeakPolarHBondContact O-CB 3.37Å; D555-M559 PolarHBondContact O-N 2.96Å
560D87.5Confident88.4Confident111 Ų11154.1 Ų54.159%0.59429%0.292SS*.SBendtrans-81-18-172.5-52.9-30000112.7D555 T556D555-D560 PolarHBondContact O-N 3.44Å; T556-D560 VanDerWaalsContact CA-OD2 3.23Å; T556-D560 WeakPolarHBondContact CA-OD2 3.49Å; T556-D560 PolarHBondContact N-OD2 3.02Å; T556-D560 PolarHBondContact OG1-OD2 3.41Å
561R84.7Confident88.2Confident34 Ų3458.9 Ų58.913%0.12832%0.324CS..SBendtrans-80.3135.2176.3-79.9166.470.6-139.66.4111.8T556 L557 T563 M564 N566 I570T556-R561 WeakPolarHBondContact O-CG 3.27Å; L557-R561 PolarHBondContact O-NH1 3.08Å; R561-T563 VanDerWaalsContact C-N 3.34Å; R561-T563 PolarHBondContact O-N 2.83Å; R561-M564 VanDerWaalsContact NH2-C 3.27Å; R561-M564 PolarHBondContact NH2-O 3.44Å; R561-N566 PolarHBondContact NE-O 2.72Å; R561-N566 PolarHBondContact NH2-O 3.09Å; R561-I570 HydrophobicContact CG-CD1 4.34Å
562P80.3Confident88Confident114 Ų11459.6 Ų59.674%0.7433%0.33SS*.SBendtrans-68.9-29.6179.427.9-35000113.3
563T81.5Confident87.7Confident71 Ų7159.7 Ų59.744%0.43633%0.332SS..  trans-143.1151.6171.578.70000111.1R561 Q565 N566R561-T563 VanDerWaalsContact C-N 3.34Å; R561-T563 PolarHBondContact O-N 2.83Å; T563-Q565 PolarHBondContact O-N 3.33Å; T563-Q565 PolarHBondContact OG1-N 2.78Å; T563-N566 PolarHBondContact O-N 3.3Å; T563-N566 PolarHBondContact OG1-N 3.44Å; T563-N566 VanDerWaalsContact OG1-N 3.12Å
564M77.1Confident87.7Confident75 Ų7560.3 Ų60.337%0.36934%0.335SS..THydrogen-bonded Turntrans-69-12.6172.5-75-62.5-60.900113.8F327 L558 R561F327-M564 HydrophobicContact CD2-CE 4.11Å; F327-M564 HydrophobicContact CE2-CE 3.84Å; L558-M564 HydrophobicContact CD2-CE 3.78Å; L558-M564 HydrophobicContact CD2-SD 3.73Å; R561-M564 VanDerWaalsContact NH2-C 3.27Å; R561-M564 PolarHBondContact NH2-O 3.44Å
565Q78.9Confident87.7Confident157 Ų15760.3 Ų60.373%0.73434%0.335SS*.THydrogen-bonded Turntrans-94.3-14.3-179.2-69.4174.5-23.200113.1T563T563-Q565 PolarHBondContact O-N 3.33Å; T563-Q565 PolarHBondContact OG1-N 2.78Å
566N81.6Confident87.6Confident48 Ų4861 Ų6126%0.25734%0.341SS..  trans-75.2126.1178.4-1711.4000111.2R561 T563 D568R561-N566 PolarHBondContact NE-O 2.72Å; R561-N566 PolarHBondContact NH2-O 3.09Å; T563-N566 PolarHBondContact O-N 3.3Å; T563-N566 PolarHBondContact OG1-N 3.44Å; T563-N566 VanDerWaalsContact OG1-N 3.12Å; N566-D568 PolarHBondContact ND2-OD2 2.58Å; N566-D568 WeakPolarHBondContact OD1-CB 3.28Å; N566-D568 PolarHBondContact OD1-N 3.25Å; N566-D568 PolarHBondContact OD1-OD1 3.33Å; N566-D568 PolarHBondContact OD1-OD2 2.7Å; N566-D568 VanDerWaalsContact OD1-OD2 3.12Å
567A82.4Confident87.7Confident42 Ų4260.2 Ų60.235%0.34734%0.336SS..  trans-107.413178.300000113.8L695A567-L695 HydrophobicContact CB-CD1 4.07Å; A567-L695 HydrophobicContact CB-CD2 4.2Å; A567-L695 HydrophobicContact CB-CG 4.18Å
568D87.1Confident88Confident111 Ų11160.2 Ų60.259%0.59434%0.336SS*.PPolyproline II helixtrans-50.4147.5173.6-71.1-24.1000112.8N566 I570N566-D568 PolarHBondContact ND2-OD2 2.58Å; N566-D568 WeakPolarHBondContact OD1-CB 3.28Å; N566-D568 PolarHBondContact OD1-N 3.25Å; N566-D568 PolarHBondContact OD1-OD1 3.33Å; N566-D568 PolarHBondContact OD1-OD2 2.7Å; N566-D568 VanDerWaalsContact OD1-OD2 3.12Å; D568-I570 PolarHBondContact O-N 3.06Å
569L89.4Confident88.1Confident106 Ų10658.4 Ų58.456%0.55533%0.327SS*.PPolyproline II helixtrans-60.7131.1176-64.7-179.6000111.7T691 D693L569-T691 HydrophobicContact CB-CG2 4.13Å; L569-T691 HydrophobicContact CD1-CG2 4.16Å; L569-D693 HydrophobicContact CD2-CB 3.64Å
570I90.8Very high88.4Confident24 Ų2456.9 Ų56.912%0.12332%0.319CS..EExtended strand (participates in β ladder)trans-100.5116.8-174.7-62.6179000109.5T556 L557 R561 D568 S572 F692T556-I570 HydrophobicContact CG2-CD1 4.48Å; T556-I570 HydrophobicContact CG2-CG2 3.41Å; T556-I570 VanDerWaalsContact CG2-CG2 3.41Å; L557-I570 HydrophobicContact CD2-CD1 3.43Å; L557-I570 VanDerWaalsContact CD2-CD1 3.43Å; R561-I570 HydrophobicContact CG-CD1 4.34Å; D568-I570 PolarHBondContact O-N 3.06Å; I570-S572 PolarHBondContact O-N 3.36Å; I570-F692 HydrophobicContact CB-CB 4.25Å; I570-F692 HydrophobicContact CB-CD1 4.33Å; I570-F692 HydrophobicContact CD1-CD1 4.22Å; I570-F692 PolarHBondContact N-O 2.94Å; I570-F692 PolarHBondContact O-N 3.37Å
571C91.1Very high88.8Confident102 Ų10251.6 Ų51.669%0.68929%0.291SS*.EExtended strand (participates in β ladder)trans-71.597.7174.7-1720000110.8L690C571-L690 CarbonylContact C-O 3.51Å; C571-L690 WeakPolarHBondContact CA-O 3.41Å
572S92.3Very high89.3Confident21 Ų2150.2 Ų50.215%0.14729%0.285CS..  trans-157.390.1178.8-170.50000111.4I570 I574 L575 S576 L690I570-S572 PolarHBondContact O-N 3.36Å; S572-I574 PolarHBondContact O-N 3.38Å; S572-L575 PolarHBondContact O-N 2.77Å; S572-L575 WeakPolarHBondContact OG-CG 3.41Å; S572-S576 PolarHBondContact O-N 2.73Å; S572-S576 PolarHBondContact O-OG 3.13Å; S572-L690 CarbonylContact C-O 3.55Å; S572-L690 PolarHBondContact N-O 2.73Å
573P91.5Very high89.9Confident24 Ų2446.2 Ų46.216%0.15626%0.258CS..Hα-helixtrans-54.9-20.3179.913.5-27.8000115.3S576 T577 M622 Y626 E689 L690P573-S576 VanDerWaalsContact CA-OG 3.3Å; P573-S576 WeakPolarHBondContact CA-OG 3.46Å; P573-S576 PolarHBondContact O-OG 2.88Å; P573-T577 WeakPolarHBondContact O-CB 3.34Å; P573-T577 WeakPolarHBondContact O-CG2 3.28Å; P573-T577 PolarHBondContact O-N 2.95Å; P573-T577 PolarHBondContact O-OG1 3.33Å; P573-M622 HydrophobicContact CB-CE 4.03Å; P573-M622 HydrophobicContact CB-SD 4.06Å; P573-M622 HydrophobicContact CG-CE 3.71Å; P573-M622 HydrophobicContact CG-SD 3.93Å; P573-Y626 HydrophobicContact CB-CD2 4.33Å; P573-Y626 HydrophobicContact CB-CE2 4.02Å; P573-E689 WeakPolarHBondContact CA-O 3.42Å; P573-L690 HydrophobicContact CB-CD2 3.66Å; P573-L690 HydrophobicContact CG-CD2 3.88Å
574I94.6Very high90.6Very high13 Ų1343.8 Ų43.87%0.06724%0.242CC..Hα-helixtrans-79.2-39.5178.6-56.8173.8000110.4L552 S572 F578 F617 S618 Y621 M622L552-I574 HydrophobicContact CD1-CD1 4.14Å; L552-I574 HydrophobicContact CD1-CG2 4.06Å; S572-I574 PolarHBondContact O-N 3.38Å; I574-F578 HydrophobicContact CG2-CB 4.48Å; I574-F578 WeakPolarHBondContact O-CB 3.48Å; I574-F578 PolarHBondContact O-N 2.89Å; I574-F617 HydrophobicContact CG2-CE1 4.2Å; I574-S618 VanDerWaalsContact CD1-CB 3.45Å; I574-S618 VanDerWaalsContact CD1-OG 3.27Å; I574-S618 WeakPolarHBondContact CD1-OG 3.49Å; I574-Y621 HydrophobicContact CB-CD1 4.49Å; I574-Y621 HydrophobicContact CG1-CD1 3.81Å; I574-Y621 HydrophobicContact CG1-CE1 4.29Å; I574-Y621 HydrophobicContact CG1-CG 4.34Å; I574-M622 HydrophobicContact CG1-SD 4.48Å
575L94.6Very high91.4Very high0 Ų041.6 Ų41.60%023%0.232CC..Hα-helixtrans-79.1-32.5-176.3-60.5-179.7000112L552 L553 T556 S572 P579 F692L552-L575 HydrophobicContact CB-CD2 4.38Å; L553-L575 HydrophobicContact CB-CD2 3.95Å; L553-L575 HydrophobicContact CD1-CD1 4.46Å; L553-L575 HydrophobicContact CD1-CD2 4.08Å; T556-L575 HydrophobicContact CG2-CD1 3.99Å; S572-L575 PolarHBondContact O-N 2.77Å; S572-L575 WeakPolarHBondContact OG-CG 3.41Å; L575-P579 WeakPolarHBondContact O-CD 3.44Å; L575-F692 HydrophobicContact CB-CB 4.11Å; L575-F692 HydrophobicContact CB-CD2 3.52Å; L575-F692 HydrophobicContact CB-CE2 4.05Å; L575-F692 HydrophobicContact CB-CG 3.9Å; L575-F692 WeakPolarHBondContact O-CD2 3.37Å
576S92.5Very high92.2Very high30 Ų3035.7 Ų35.721%0.2121%0.206CC..Hα-helixtrans-64.9-51.6170.448.40000111.6S572 P573 P579 E689S572-S576 PolarHBondContact O-N 2.73Å; S572-S576 PolarHBondContact O-OG 3.13Å; P573-S576 VanDerWaalsContact CA-OG 3.3Å; P573-S576 WeakPolarHBondContact CA-OG 3.46Å; P573-S576 PolarHBondContact O-OG 2.88Å; S576-P579 WeakPolarHBondContact O-CD 3.43Å; S576-E689 PolarHBondContact OG-O 2.99Å
577T94.2Very high92.8Very high6 Ų633.4 Ų33.44%0.03719%0.194CC..Hα-helixtrans-97-23.3-166.370.10000116.1P573 P579 E580 L581 Y621 Y626P573-T577 WeakPolarHBondContact O-CB 3.34Å; P573-T577 WeakPolarHBondContact O-CG2 3.28Å; P573-T577 PolarHBondContact O-N 2.95Å; P573-T577 PolarHBondContact O-OG1 3.33Å; T577-P579 VanDerWaalsContact C-CD 3.42Å; T577-E580 PolarHBondContact O-N 3.32Å; T577-L581 PolarHBondContact O-N 2.67Å; T577-Y621 VanDerWaalsContact C-OH 3.31Å; T577-Y621 WeakPolarHBondContact OG1-CE1 3.4Å; T577-Y621 PolarHBondContact OG1-OH 2.89Å; T577-Y626 HydrophobicContact CG2-CD2 4.2Å; T577-Y626 HydrophobicContact CG2-CE2 4.05Å
578F96.4Very high93.5Very high0 Ų031.5 Ų31.50%018%0.178CC..Hα-helixtrans-59.7-36.6178.4-176.8-83000114.1L546 H549 I574 E580 L581 L582 L591 F617 Y621L546-F578 HydrophobicContact CD2-CE1 4.17Å; L546-F578 HydrophobicContact CD2-CZ 4.24Å; H549-F578 HydrophobicContact CB-CD1 3.89Å; H549-F578 HydrophobicContact CB-CD2 4.32Å; H549-F578 HydrophobicContact CB-CE1 3.67Å; H549-F578 HydrophobicContact CB-CE2 4.12Å; H549-F578 HydrophobicContact CB-CG 4.23Å; H549-F578 HydrophobicContact CB-CZ 3.79Å; H549-F578 AromaticContact CD2-CD1 3.33Å; H549-F578 WeakPolarHBondContact CD2-CD1 3.48Å; H549-F578 AromaticContact CD2-CG 3.41Å; H549-F578 VanDerWaalsContact CD2-CG 3.41Å; H549-F578 WeakPolarHBondContact CD2-CG 3.33Å; H549-F578 AromaticContact CE1-CD1 3.86Å; H549-F578 AromaticContact CG-CD1 3.33Å; H549-F578 AromaticContact CG-CE1 3.55Å; H549-F578 AromaticContact CG-CG 3.79Å; H549-F578 AromaticContact ND1-CD1 3.67Å; H549-F578 AromaticContact ND1-CE1 3.86Å; H549-F578 AromaticContact NE2-CD1 3.68Å; H549-F578 AromaticContact NE2-CG 3.98Å; I574-F578 HydrophobicContact CG2-CB 4.48Å; I574-F578 WeakPolarHBondContact O-CB 3.48Å; I574-F578 PolarHBondContact O-N 2.89Å; F578-E580 VanDerWaalsContact C-N 3.31Å; F578-E580 PolarHBondContact O-N 2.89Å; F578-L581 PolarHBondContact O-N 3.11Å; F578-L582 HydrophobicContact CE1-CD2 4.47Å; F578-L582 WeakPolarHBondContact O-CB 3.42Å; F578-L582 PolarHBondContact O-N 3.38Å; F578-L591 HydrophobicContact CD2-CD2 4.31Å; F578-L591 HydrophobicContact CE2-CD2 3.94Å; F578-F617 HydrophobicContact CD2-CZ 4.29Å; F578-F617 HydrophobicContact CE2-CZ 4.05Å; F578-Y621 WeakPolarHBondContact CA-OH 3.33Å; F578-Y621 HydrophobicContact CB-CE2 4.33Å; F578-Y621 HydrophobicContact CD2-CD2 4.37Å; F578-Y621 AromaticContact CD2-CE2 3.84Å; F578-Y621 HydrophobicContact CD2-CE2 3.84Å; F578-Y621 PolarHBondContact N-OH 3.47Å
579P94.8Very high93.9Very high10 Ų1027.2 Ų27.27%0.06516%0.155CC..Hα-helixtrans-58.3-39.7174.1-2433.5000113.3S313 Q317 L575 S576 T577S313-P579 WeakPolarHBondContact CA-O 3.34Å; S313-P579 VanDerWaalsContact CB-O 3.29Å; S313-P579 WeakPolarHBondContact CB-O 3.24Å; Q317-P579 VanDerWaalsContact NE2-CG 3.27Å; L575-P579 WeakPolarHBondContact O-CD 3.44Å; S576-P579 WeakPolarHBondContact O-CD 3.43Å; T577-P579 VanDerWaalsContact C-CD 3.42Å
580E92.8Very high94.2Very high96 Ų9622.5 Ų22.545%0.44913%0.131SC..Hα-helixtrans-71.3-45.4177.2-161.5-150.9148.900111.1T577 F578 L582 D583 Q584T577-E580 PolarHBondContact O-N 3.32Å; F578-E580 VanDerWaalsContact C-N 3.31Å; F578-E580 PolarHBondContact O-N 2.89Å; E580-L582 PolarHBondContact O-N 3.12Å; E580-D583 PolarHBondContact O-N 3Å; E580-D583 VanDerWaalsContact O-N 3.1Å; E580-Q584 PolarHBondContact O-N 3.37Å; E580-Q584 PolarHBondContact OE1-NE2 3.05Å
581L95.4Very high94.5Very high0 Ų021.3 Ų21.30%013%0.125CC..Hα-helixtrans-59.2-30.5176.4-179.5142.2000112.8T577 F578 D583 Q584 L587 L588 L591 Y621 V625 L629T577-L581 PolarHBondContact O-N 2.67Å; F578-L581 PolarHBondContact O-N 3.11Å; L581-D583 VanDerWaalsContact C-N 3.28Å; L581-D583 PolarHBondContact O-N 3.13Å; L581-Q584 CarbonylContact O-C 3.5Å; L581-Q584 PolarHBondContact O-N 2.98Å; L581-L587 HydrophobicContact CD1-CB 3.97Å; L581-L587 HydrophobicContact CG-CB 4Å; L581-L588 HydrophobicContact CD2-CB 4.37Å; L581-L588 HydrophobicContact CD2-CD1 4.07Å; L581-L591 HydrophobicContact CD2-CD2 3.84Å; L581-Y621 HydrophobicContact CD1-CE2 3.95Å; L581-Y621 HydrophobicContact CD2-CE2 4.44Å; L581-V625 HydrophobicContact CD1-CB 3.55Å; L581-V625 HydrophobicContact CD1-CG1 4.23Å; L581-V625 HydrophobicContact CD1-CG2 3.48Å; L581-V625 VanDerWaalsContact CD1-CG2 3.48Å; L581-L629 HydrophobicContact CB-CD1 4.25Å; L581-L629 HydrophobicContact CB-CD2 4.23Å; L581-L629 HydrophobicContact CD1-CD1 4.2Å
582L95.3Very high94.8Very high4 Ų417.2 Ų17.22%0.02110%0.095CC..Hα-helixtrans-63.3-32.6177.4179.755.3000112.6G312 I316 L546 F578 E580 L588G312-L582 WeakPolarHBondContact O-CD2 3.43Å; I316-L582 HydrophobicContact CB-CD2 3.8Å; I316-L582 HydrophobicContact CG1-CD2 4.29Å; I316-L582 HydrophobicContact CG2-CD2 3.71Å; L546-L582 HydrophobicContact CD2-CD1 3.77Å; L546-L582 HydrophobicContact CD2-CD2 3.97Å; F578-L582 HydrophobicContact CE1-CD2 4.47Å; F578-L582 WeakPolarHBondContact O-CB 3.42Å; F578-L582 PolarHBondContact O-N 3.38Å; E580-L582 PolarHBondContact O-N 3.12Å; L582-L588 HydrophobicContact CD1-CD1 4.47Å; L582-L588 HydrophobicContact CD1-CD2 3.89Å
583D93.9Very high94.8Very high31 Ų3118.7 Ų18.717%0.16611%0.105CC..Hα-helixtrans-83-28.1174.3-75.9-5.8000112.5R311 G312 S313 E580 L581 T585R311-D583 VanDerWaalsContact CB-OD2 3.24Å; R311-D583 WeakPolarHBondContact CB-OD2 3.22Å; R311-D583 WeakPolarHBondContact CD-OD2 3.23Å; R311-D583 VanDerWaalsContact CG-OD2 3.29Å; R311-D583 WeakPolarHBondContact CG-OD2 3.3Å; R311-D583 IonicContact CZ-OD2 3.47Å; R311-D583 IonicContact NE-OD2 3.56Å; R311-D583 IonicContact NH1-OD2 3.49Å; R311-D583 PolarHBondContact NH1-OD2 3.43Å; G312-D583 WeakPolarHBondContact CA-OD1 3.21Å; G312-D583 PolarHBondContact N-OD1 3.43Å; S313-D583 PolarHBondContact N-OD1 2.94Å; E580-D583 PolarHBondContact O-N 3Å; E580-D583 VanDerWaalsContact O-N 3.1Å; L581-D583 VanDerWaalsContact C-N 3.28Å; L581-D583 PolarHBondContact O-N 3.13Å; D583-T585 PolarHBondContact O-N 2.69Å
584Q95.1Very high94.9Very high19 Ų1918.6 Ų18.69%0.08911%0.107CC..  trans-78.980.3175.1-60.9-159.540.200111.1E580 L581 D586 L587 L588 Y637 R648E580-Q584 PolarHBondContact O-N 3.37Å; E580-Q584 PolarHBondContact OE1-NE2 3.05Å; L581-Q584 CarbonylContact O-C 3.5Å; L581-Q584 PolarHBondContact O-N 2.98Å; Q584-D586 PolarHBondContact O-N 3.5Å; Q584-L587 HydrophobicContact CB-CB 4.25Å; Q584-L587 HydrophobicContact CB-CD1 4.17Å; Q584-L587 HydrophobicContact CB-CG 4.35Å; Q584-L587 PolarHBondContact O-N 3.12Å; Q584-L588 PolarHBondContact O-N 3.31Å; Q584-Y637 HydrophobicContact CB-CD2 4.25Å; Q584-Y637 HydrophobicContact CB-CG 4.42Å; Q584-Y637 HydrophobicContact CG-CD2 4.46Å; Q584-Y637 HydrophobicContact CG-CG 4.15Å; Q584-R648 VanDerWaalsContact OE1-NH1 3.12Å
585T94.3Very high95Very high29 Ų2918.2 Ų18.218%0.17811%0.105CC..Hα-helixtrans-51.1-31.5-17159.60000115.7T413 I414 D583 D589 Y637T413-T585 PolarHBondContact OG1-O 3.01Å; I414-T585 HydrophobicContact CB-CG2 4.47Å; D583-T585 PolarHBondContact O-N 2.69Å; T585-D589 WeakPolarHBondContact O-CB 3.04Å; T585-D589 PolarHBondContact O-N 2.99Å; T585-Y637 PolarHBondContact OG1-OH 3.25Å
586D95.4Very high95Very high33 Ų3322.1 Ų22.118%0.17613%0.125CC..Hα-helixtrans-76.5-35.8179.555.8-11.2000112.9Q584 D589 A590 Y637 R648 I652Q584-D586 PolarHBondContact O-N 3.5Å; D586-D589 PolarHBondContact O-N 3.46Å; D586-A590 PolarHBondContact O-N 3.33Å; D586-Y637 WeakPolarHBondContact OD1-CD2 3.44Å; D586-R648 VanDerWaalsContact CG-NH2 3.33Å; D586-R648 IonicContact OD1-CZ 3.54Å; D586-R648 IonicContact OD1-NE 3.48Å; D586-R648 IonicContact OD1-NH2 3.99Å; D586-R648 PolarHBondContact OD1-NH2 3.32Å; D586-R648 IonicContact OD2-CZ 2.84Å; D586-R648 IonicContact OD2-NE 3.79Å; D586-R648 PolarHBondContact OD2-NE 2.91Å; D586-R648 IonicContact OD2-NH2 3.3Å; D586-R648 PolarHBondContact OD2-NH2 2.88Å; D586-I652 HydrophobicContact CB-CD1 4.01Å
587L96Very high94.9Very high0 Ų025.5 Ų25.50%014%0.137CC..Hα-helixtrans-71.9-34.1168.9-63.5-179.1000111.8L581 Q584 D589 A590 L591 L628 L629 L634 I652L581-L587 HydrophobicContact CD1-CB 3.97Å; L581-L587 HydrophobicContact CG-CB 4Å; Q584-L587 HydrophobicContact CB-CB 4.25Å; Q584-L587 HydrophobicContact CB-CD1 4.17Å; Q584-L587 HydrophobicContact CB-CG 4.35Å; Q584-L587 PolarHBondContact O-N 3.12Å; L587-D589 VanDerWaalsContact C-N 3.34Å; L587-A590 WeakPolarHBondContact O-CB 3.29Å; L587-A590 PolarHBondContact O-N 2.9Å; L587-L591 PolarHBondContact O-N 3.3Å; L587-L628 HydrophobicContact CD2-CB 3.7Å; L587-L628 HydrophobicContact CD2-CD1 3.71Å; L587-L628 HydrophobicContact CD2-CG 4.32Å; L587-L629 HydrophobicContact CD1-CD2 3.39Å; L587-L629 HydrophobicContact CD1-CG 3.95Å; L587-L634 HydrophobicContact CD1-CD2 4.07Å; L587-L634 HydrophobicContact CD2-CD2 4.03Å; L587-L634 HydrophobicContact CG-CD2 4.43Å; L587-I652 HydrophobicContact CD2-CD1 3.75Å; L587-I652 HydrophobicContact CD2-CG1 3.92Å; L587-I652 HydrophobicContact CG-CD1 4.48Å
588L96.3Very high94.9Very high2 Ų225.9 Ų25.91%0.0114%0.141CC..Hα-helixtrans-62-41.8170.1-174.359.5000111.6T413 L545 L581 L582 Q584 L591 R592T413-L588 HydrophobicContact CG2-CD2 4.1Å; T413-L588 HydrophobicContact CG2-CG 4.27Å; L545-L588 HydrophobicContact CD1-CD1 4.32Å; L581-L588 HydrophobicContact CD2-CB 4.37Å; L581-L588 HydrophobicContact CD2-CD1 4.07Å; L582-L588 HydrophobicContact CD1-CD1 4.47Å; L582-L588 HydrophobicContact CD1-CD2 3.89Å; Q584-L588 PolarHBondContact O-N 3.31Å; L588-L591 PolarHBondContact O-N 3.2Å; L588-R592 WeakPolarHBondContact O-CB 3.41Å; L588-R592 WeakPolarHBondContact O-CD 3.24Å; L588-R592 WeakPolarHBondContact O-CG 3.44Å; L588-R592 PolarHBondContact O-N 2.95Å
589D96.2Very high94.7Very high21 Ų2128.1 Ų28.111%0.11215%0.152CC..Hα-helixtrans-69-31.7173.6-83.5-54000113.8P412 T413 T585 D586 L587 R592 S593P412-D589 WeakPolarHBondContact CA-OD1 3.35Å; P412-D589 VanDerWaalsContact CA-OD2 3.28Å; P412-D589 WeakPolarHBondContact CA-OD2 3.47Å; T413-D589 WeakPolarHBondContact CB-OD2 3.43Å; T413-D589 VanDerWaalsContact N-CG 3.32Å; T413-D589 PolarHBondContact N-OD1 3.24Å; T413-D589 VanDerWaalsContact N-OD1 3.12Å; T413-D589 PolarHBondContact N-OD2 3.16Å; T413-D589 PolarHBondContact OG1-OD2 3.32Å; T585-D589 WeakPolarHBondContact O-CB 3.04Å; T585-D589 PolarHBondContact O-N 2.99Å; D586-D589 PolarHBondContact O-N 3.46Å; L587-D589 VanDerWaalsContact C-N 3.34Å; D589-R592 IonicContact OD1-CZ 3.58Å; D589-R592 IonicContact OD1-NE 3.67Å; D589-R592 PolarHBondContact OD1-NE 2.78Å; D589-R592 IonicContact OD1-NH2 3.93Å; D589-R592 PolarHBondContact OD1-NH2 3.44Å; D589-S593 WeakPolarHBondContact O-CB 3.2Å; D589-S593 PolarHBondContact O-N 3.47Å; D589-S593 PolarHBondContact O-OG 2.96Å
590A95.8Very high94.6Very high7 Ų732.6 Ų32.66%0.05818%0.179CC..Hα-helixtrans-61.6-51.4168.300000111.6D586 L587 R592 S593 A594 V625 I652 L656D586-A590 PolarHBondContact O-N 3.33Å; L587-A590 WeakPolarHBondContact O-CB 3.29Å; L587-A590 PolarHBondContact O-N 2.9Å; A590-R592 VanDerWaalsContact C-N 3.34Å; A590-R592 PolarHBondContact O-N 3.37Å; A590-S593 WeakPolarHBondContact O-CB 3.28Å; A590-S593 PolarHBondContact O-N 3.26Å; A590-S593 VanDerWaalsContact O-N 3.07Å; A590-A594 PolarHBondContact O-N 2.89Å; A590-V625 HydrophobicContact CB-CG1 3.84Å; A590-I652 HydrophobicContact CB-CG2 3.82Å; A590-L656 HydrophobicContact CB-CD1 3.94Å
591L96.6Very high94.6Very high0 Ų032.6 Ų32.60%019%0.19CC..Hα-helixtrans-59.5-42.7177.4179.659.7000111.8L545 F578 L581 L587 L588 S593 W595 F617 V620 Y621 V625L545-L591 HydrophobicContact CD1-CD2 4.17Å; L545-L591 HydrophobicContact CD1-CG 4.07Å; F578-L591 HydrophobicContact CD2-CD2 4.31Å; F578-L591 HydrophobicContact CE2-CD2 3.94Å; L581-L591 HydrophobicContact CD2-CD2 3.84Å; L587-L591 PolarHBondContact O-N 3.3Å; L588-L591 PolarHBondContact O-N 3.2Å; L591-S593 VanDerWaalsContact C-N 3.3Å; L591-S593 PolarHBondContact O-N 3.45Å; L591-W595 WeakPolarHBondContact O-CB 3.42Å; L591-W595 PolarHBondContact O-N 2.83Å; L591-F617 HydrophobicContact CD2-CE2 4.37Å; L591-F617 HydrophobicContact CD2-CZ 4.47Å; L591-V620 HydrophobicContact CD1-CG1 4.15Å; L591-Y621 HydrophobicContact CD1-CD2 3.97Å; L591-Y621 HydrophobicContact CD2-CD2 3.78Å; L591-Y621 HydrophobicContact CD2-CE2 4.04Å; L591-V625 HydrophobicContact CB-CG1 3.95Å; L591-V625 HydrophobicContact CB-CG2 4.18Å; L591-V625 HydrophobicContact CD1-CG2 3.97Å; L591-V625 HydrophobicContact CG-CG2 4.43Å
592R96.3Very high94.6Very high16 Ų1633.2 Ų33.26%0.0619%0.193CC..Hα-helixtrans-58.6-40.2173.8-74154.651.799.7-9112.4L411 S541 C542 L545 L588 D589 A590 L596L411-R592 PolarHBondContact O-NH2 2.99Å; S541-R592 VanDerWaalsContact C-NH1 3.31Å; S541-R592 PolarHBondContact OG-NH1 2.8Å; S541-R592 PolarHBondContact OG-NH2 2.58Å; C542-R592 PolarHBondContact SG-NH1 3.01Å; L545-R592 HydrophobicContact CD1-CB 4.44Å; L545-R592 HydrophobicContact CD1-CG 3.54Å; L588-R592 WeakPolarHBondContact O-CB 3.41Å; L588-R592 WeakPolarHBondContact O-CD 3.24Å; L588-R592 WeakPolarHBondContact O-CG 3.44Å; L588-R592 PolarHBondContact O-N 2.95Å; D589-R592 IonicContact OD1-CZ 3.58Å; D589-R592 IonicContact OD1-NE 3.67Å; D589-R592 PolarHBondContact OD1-NE 2.78Å; D589-R592 IonicContact OD1-NH2 3.93Å; D589-R592 PolarHBondContact OD1-NH2 3.44Å; A590-R592 VanDerWaalsContact C-N 3.34Å; A590-R592 PolarHBondContact O-N 3.37Å; R592-L596 WeakPolarHBondContact O-CB 3.42Å; R592-L596 PolarHBondContact O-N 3.46Å
593S94.1Very high94.6Very high51 Ų5135.4 Ų35.436%0.35721%0.208SC..Hα-helixtrans-71.4-47.7-178.4-58.10000111.4D589 A590 L591 L596 E597D589-S593 WeakPolarHBondContact O-CB 3.2Å; D589-S593 PolarHBondContact O-N 3.47Å; D589-S593 PolarHBondContact O-OG 2.96Å; A590-S593 WeakPolarHBondContact O-CB 3.28Å; A590-S593 PolarHBondContact O-N 3.26Å; A590-S593 VanDerWaalsContact O-N 3.07Å; L591-S593 VanDerWaalsContact C-N 3.3Å; L591-S593 PolarHBondContact O-N 3.45Å; S593-L596 PolarHBondContact O-N 3.3Å; S593-E597 PolarHBondContact O-N 3.16Å; S593-E597 VanDerWaalsContact O-N 3.08Å
594A93.8Very high94.6Very high23 Ų2344.3 Ų44.319%0.1924%0.24CC..Hα-helixtrans-62.7-4217500000112A590 E597 A598 V620A590-A594 PolarHBondContact O-N 2.89Å; A594-E597 PolarHBondContact O-N 2.76Å; A594-A598 WeakPolarHBondContact O-CB 3.48Å; A594-A598 PolarHBondContact O-N 3.26Å; A594-V620 HydrophobicContact CB-CG1 3.94Å
595W95.7Very high94.6Very high5 Ų548.6 Ų48.62%0.01927%0.267CS..Hα-helixtrans-65.8-38.8175.6179.2-99.1000112.8H544 L545 L548 L591 A598 E599 M602 L613 E616 F617 V620H544-W595 AromaticContact CD2-CD1 3.41Å; H544-W595 VanDerWaalsContact CD2-CD1 3.41Å; H544-W595 AromaticContact CD2-NE1 3.49Å; H544-W595 PolarHBondContact CD2-NE1 3.16Å; H544-W595 AromaticContact NE2-CD1 3.35Å; H544-W595 VanDerWaalsContact NE2-CD1 3.35Å; H544-W595 AromaticContact NE2-NE1 3.92Å; L545-W595 HydrophobicContact CD2-CB 3.9Å; L545-W595 HydrophobicContact CD2-CD2 4.3Å; L545-W595 HydrophobicContact CD2-CG 3.62Å; L548-W595 HydrophobicContact CD1-CH2 4.04Å; L548-W595 HydrophobicContact CD1-CZ2 3.66Å; L591-W595 WeakPolarHBondContact O-CB 3.42Å; L591-W595 PolarHBondContact O-N 2.83Å; W595-A598 PolarHBondContact O-N 3.42Å; W595-E599 WeakPolarHBondContact O-CB 3.17Å; W595-E599 PolarHBondContact O-N 2.88Å; W595-M602 HydrophobicContact CE3-CE 4.48Å; W595-M602 HydrophobicContact CH2-CE 3.48Å; W595-M602 VanDerWaalsContact CH2-CE 3.48Å; W595-M602 HydrophobicContact CZ2-CE 4Å; W595-M602 HydrophobicContact CZ3-CE 3.72Å; W595-L613 HydrophobicContact CH2-CD2 3.85Å; W595-L613 HydrophobicContact CZ2-CD2 3.91Å; W595-E616 HydrophobicContact CZ3-CB 4.49Å; W595-F617 HydrophobicContact CD2-CD2 4.47Å; W595-F617 HydrophobicContact CE3-CB 4.24Å; W595-F617 HydrophobicContact CE3-CD2 4.09Å; W595-F617 HydrophobicContact CH2-CB 4.12Å; W595-F617 VanDerWaalsContact CZ3-CA 3.44Å; W595-F617 HydrophobicContact CZ3-CB 3.68Å; W595-F617 HydrophobicContact CZ3-CD2 4.35Å; W595-V620 HydrophobicContact CB-CG1 4.37Å; W595-V620 HydrophobicContact CE3-CB 4.28Å; W595-V620 HydrophobicContact CE3-CG1 4.39Å; W595-V620 HydrophobicContact CE3-CG2 4.17Å
596L93.9Very high94.6Very high82 Ų8250.2 Ų50.243%0.42927%0.273SS..Hα-helixtrans-64.5-43.4176.3-17664.6000111I410 R592 S593 E599 T600I410-L596 HydrophobicContact CD1-CB 4.39Å; I410-L596 HydrophobicContact CD1-CD2 3.75Å; I410-L596 HydrophobicContact CG1-CD2 3.9Å; R592-L596 WeakPolarHBondContact O-CB 3.42Å; R592-L596 PolarHBondContact O-N 3.46Å; S593-L596 PolarHBondContact O-N 3.3Å; L596-E599 PolarHBondContact O-N 3.15Å; L596-T600 VanDerWaalsContact O-CG2 3.32Å; L596-T600 WeakPolarHBondContact O-CG2 3.39Å; L596-T600 PolarHBondContact O-N 3.1Å
597E91.8Very high94.5Very high100 Ų10052.2 Ų52.247%0.46728%0.28SS..Hα-helixtrans-60.2-49.4175.6-179.1156.1-148.300111.1S593 A594 E599 T600 S601 K660S593-E597 PolarHBondContact O-N 3.16Å; S593-E597 VanDerWaalsContact O-N 3.08Å; A594-E597 PolarHBondContact O-N 2.76Å; E597-E599 PolarHBondContact O-N 3.04Å; E597-T600 PolarHBondContact O-N 2.93Å; E597-T600 VanDerWaalsContact O-N 3.09Å; E597-T600 PolarHBondContact O-OG1 3.19Å; E597-S601 PolarHBondContact O-N 3.31Å; E597-K660 WeakPolarHBondContact OE1-CE 3.3Å; E597-K660 IonicContact OE1-NZ 3.38Å; E597-K660 PolarHBondContact OE1-NZ 2.88Å; E597-K660 IonicContact OE2-NZ 2.59Å; E597-K660 PolarHBondContact OE2-NZ 3.47Å
598A93Very high94.3Very high15 Ų1561.9 Ų61.912%0.12432%0.317CS..Hα-helixtrans-54.7-51.717300000111.6A594 W595 T600 S601 M602 V620A594-A598 WeakPolarHBondContact O-CB 3.48Å; A594-A598 PolarHBondContact O-N 3.26Å; W595-A598 PolarHBondContact O-N 3.42Å; A598-T600 VanDerWaalsContact C-N 3.29Å; A598-T600 PolarHBondContact O-N 2.96Å; A598-S601 WeakPolarHBondContact O-CB 3.5Å; A598-S601 PolarHBondContact O-N 3.34Å; A598-S601 PolarHBondContact O-OG 3.06Å; A598-M602 HydrophobicContact CB-CE 4.19Å; A598-M602 WeakPolarHBondContact O-CG 3.33Å; A598-M602 PolarHBondContact O-N 3.41Å; A598-V620 HydrophobicContact CB-CG2 3.58Å
599E92.9Very high94.2Very high47 Ų4765.5 Ų65.522%0.2234%0.336CS..Hα-helixtrans-58.7-38.4176.9-176.7176174.700111.1W595 L596 E597 S601 M602 K607W595-E599 WeakPolarHBondContact O-CB 3.17Å; W595-E599 PolarHBondContact O-N 2.88Å; L596-E599 PolarHBondContact O-N 3.15Å; E597-E599 PolarHBondContact O-N 3.04Å; E599-S601 PolarHBondContact O-N 3.3Å; E599-M602 HydrophobicContact CB-CE 4.46Å; E599-M602 PolarHBondContact O-N 2.92Å; E599-K607 HydrophobicContact CG-CD 4.12Å; E599-K607 VanDerWaalsContact CG-NZ 3.33Å; E599-K607 WeakPolarHBondContact O-CE 3.37Å; E599-K607 PolarHBondContact O-NZ 2.88Å; E599-K607 IonicContact OE1-NZ 3.32Å
600T93.3Very high94Very high104 Ų10466 Ų6664%0.63834%0.339SS*.Hα-helixtrans-62.1-30.7177.362.20000113.5L596 E597 A598L596-T600 VanDerWaalsContact O-CG2 3.32Å; L596-T600 WeakPolarHBondContact O-CG2 3.39Å; L596-T600 PolarHBondContact O-N 3.1Å; E597-T600 PolarHBondContact O-N 2.93Å; E597-T600 VanDerWaalsContact O-N 3.09Å; E597-T600 PolarHBondContact O-OG1 3.19Å; A598-T600 VanDerWaalsContact C-N 3.29Å; A598-T600 PolarHBondContact O-N 2.96Å
601S91.6Very high93.9Very high96 Ų9668.5 Ų68.567%0.67136%0.355SS*.Hα-helixtrans-75.5-27.2176.678.60000114.5E597 A598 E599E597-S601 PolarHBondContact O-N 3.31Å; A598-S601 WeakPolarHBondContact O-CB 3.5Å; A598-S601 PolarHBondContact O-N 3.34Å; A598-S601 PolarHBondContact O-OG 3.06Å; E599-S601 PolarHBondContact O-N 3.3Å
602M95.5Very high93.9Very high12 Ų1270.9 Ų70.96%0.05937%0.365CS..SBendtrans-69.7141.8-172.2-63.1171.5-16000113.3W595 A598 E599 Q606 K607 Y612 L613 E616W595-M602 HydrophobicContact CE3-CE 4.48Å; W595-M602 HydrophobicContact CH2-CE 3.48Å; W595-M602 VanDerWaalsContact CH2-CE 3.48Å; W595-M602 HydrophobicContact CZ2-CE 4Å; W595-M602 HydrophobicContact CZ3-CE 3.72Å; A598-M602 HydrophobicContact CB-CE 4.19Å; A598-M602 WeakPolarHBondContact O-CG 3.33Å; A598-M602 PolarHBondContact O-N 3.41Å; E599-M602 HydrophobicContact CB-CE 4.46Å; E599-M602 PolarHBondContact O-N 2.92Å; M602-Q606 HydrophobicContact CB-CB 4.17Å; M602-K607 HydrophobicContact CB-CD 4.49Å; M602-K607 HydrophobicContact CB-CG 3.86Å; M602-K607 VanDerWaalsContact O-CE 3.27Å; M602-K607 WeakPolarHBondContact O-CE 3.5Å; M602-K607 HydrophobicContact SD-CG 4.28Å; M602-Y612 HydrophobicContact CG-CE1 4Å; M602-Y612 HydrophobicContact SD-CE1 4.07Å; M602-L613 HydrophobicContact CE-CD2 4.38Å; M602-L613 HydrophobicContact SD-CD2 3.83Å; M602-E616 HydrophobicContact CE-CB 4.19Å; M602-E616 HydrophobicContact CE-CG 3.63Å
603S96.3Very high93.9Very high50 Ų5071.5 Ų71.535%0.3537%0.369SS..  trans-67.1162170.974.40000112.9T605 Q606 K607S603-T605 PolarHBondContact O-N 3.44Å; S603-T605 VanDerWaalsContact O-N 3.14Å; S603-T605 PolarHBondContact OG-N 2.87Å; S603-Q606 PolarHBondContact O-N 3.23Å; S603-Q606 PolarHBondContact OG-N 3.32Å; S603-Q606 PolarHBondContact OG-OE1 3.12Å; S603-K607 WeakPolarHBondContact O-CG 3.29Å; S603-K607 PolarHBondContact O-N 2.87Å
604R94.1Very high93.9Very high218 Ų21871.1 Ų71.182%0.82336%0.361SS*.THydrogen-bonded Turntrans-61.9-19.6175.9-67.7-178.3179.1173.30.4114.1R608R604-R608 WeakPolarHBondContact O-CD 3.42Å; R604-R608 WeakPolarHBondContact O-CG 3.5Å
605T94.8Very high93.9Very high110 Ų11076.3 Ų76.368%0.67538%0.381SS*.THydrogen-bonded Turntrans-83-49.1177-51.50000110.2S603 K607 R608 D609S603-T605 PolarHBondContact O-N 3.44Å; S603-T605 VanDerWaalsContact O-N 3.14Å; S603-T605 PolarHBondContact OG-N 2.87Å; T605-K607 VanDerWaalsContact C-N 3.27Å; T605-K607 PolarHBondContact O-N 2.98Å; T605-R608 WeakPolarHBondContact O-CB 3.43Å; T605-R608 PolarHBondContact O-N 2.93Å; T605-D609 PolarHBondContact O-N 3.11Å; T605-D609 VanDerWaalsContact O-N 3.16Å
606Q94.6Very high93.9Very high62 Ų6277.3 Ų77.329%0.2939%0.386SS..THydrogen-bonded Turntrans-53.9-41.7173.4-78.4159.8-59.400112M602 S603 R608 D609 Y612M602-Q606 HydrophobicContact CB-CB 4.17Å; S603-Q606 PolarHBondContact O-N 3.23Å; S603-Q606 PolarHBondContact OG-N 3.32Å; S603-Q606 PolarHBondContact OG-OE1 3.12Å; Q606-R608 PolarHBondContact O-N 3.06Å; Q606-D609 PolarHBondContact O-N 2.92Å; Q606-Y612 HydrophobicContact CB-CD1 3.5Å; Q606-Y612 HydrophobicContact CB-CE1 3.62Å; Q606-Y612 HydrophobicContact CB-CG 4.17Å; Q606-Y612 HydrophobicContact CG-CD1 3.7Å; Q606-Y612 HydrophobicContact CG-CD2 4.15Å; Q606-Y612 HydrophobicContact CG-CE1 3.7Å; Q606-Y612 HydrophobicContact CG-CE2 4.15Å; Q606-Y612 HydrophobicContact CG-CG 3.94Å; Q606-Y612 PolarHBondContact NE2-OH 3.08Å; Q606-Y612 VanDerWaalsContact NE2-OH 3.15Å
607K92.8Very high94.1Very high76 Ų7673.4 Ų73.433%0.3337%0.366SS..THydrogen-bonded Turntrans-67.4-1.4175.6-66.6-174.8-172.9-161.40116E599 M602 S603 T605E599-K607 HydrophobicContact CG-CD 4.12Å; E599-K607 VanDerWaalsContact CG-NZ 3.33Å; E599-K607 WeakPolarHBondContact O-CE 3.37Å; E599-K607 PolarHBondContact O-NZ 2.88Å; E599-K607 IonicContact OE1-NZ 3.32Å; M602-K607 HydrophobicContact CB-CD 4.49Å; M602-K607 HydrophobicContact CB-CG 3.86Å; M602-K607 VanDerWaalsContact O-CE 3.27Å; M602-K607 WeakPolarHBondContact O-CE 3.5Å; M602-K607 HydrophobicContact SD-CG 4.28Å; S603-K607 WeakPolarHBondContact O-CG 3.29Å; S603-K607 PolarHBondContact O-N 2.87Å; T605-K607 VanDerWaalsContact C-N 3.27Å; T605-K607 PolarHBondContact O-N 2.98Å
608R91.4Very high94.2Very high203 Ų20370.1 Ų70.177%0.76635%0.354SS*.THydrogen-bonded Turntrans-113.7-29.9177.1-69.4174.5171.8-168.4-4112.3R604 T605 Q606 L610R604-R608 WeakPolarHBondContact O-CD 3.42Å; R604-R608 WeakPolarHBondContact O-CG 3.5Å; T605-R608 WeakPolarHBondContact O-CB 3.43Å; T605-R608 PolarHBondContact O-N 2.93Å; Q606-R608 PolarHBondContact O-N 3.06Å; R608-L610 PolarHBondContact O-N 3.45Å
609D93.9Very high94.2Very high78 Ų7874.2 Ų74.242%0.41737%0.369SS..  trans-71.5117.2172.9-179.31.8000110.3T605 Q606 S611 Y612 L613T605-D609 PolarHBondContact O-N 3.11Å; T605-D609 VanDerWaalsContact O-N 3.16Å; Q606-D609 PolarHBondContact O-N 2.92Å; D609-S611 WeakPolarHBondContact OD1-CB 3.24Å; D609-S611 PolarHBondContact OD1-N 2.78Å; D609-Y612 PolarHBondContact OD1-N 2.8Å; D609-Y612 WeakPolarHBondContact OD2-CB 3.5Å; D609-L613 VanDerWaalsContact O-CG 3.26Å; D609-L613 WeakPolarHBondContact O-CG 3.39Å; D609-L613 PolarHBondContact O-N 3.49Å
610L92.8Very high94.3Very high32 Ų3272.4 Ų72.417%0.16836%0.361CS..Hα-helixtrans-73.8-31178.5-176.458.5000112R338 Q551 R608 L613 K614R338-L610 HydrophobicContact CG-CD2 3.74Å; Q551-L610 HydrophobicContact CG-CD1 4.39Å; Q551-L610 HydrophobicContact CG-CD2 4.12Å; Q551-L610 HydrophobicContact CG-CG 4.44Å; R608-L610 PolarHBondContact O-N 3.45Å; L610-L613 PolarHBondContact O-N 2.69Å; L610-K614 HydrophobicContact CD1-CG 4.43Å; L610-K614 VanDerWaalsContact O-CG 3.3Å; L610-K614 WeakPolarHBondContact O-CG 3.49Å; L610-K614 PolarHBondContact O-N 2.94Å
611S93.6Very high94.3Very high59 Ų5967.4 Ų67.441%0.41333%0.33SS..Hα-helixtrans-65.7-48.7179.2-163.70000110.4D609 L613 K614 Q615D609-S611 WeakPolarHBondContact OD1-CB 3.24Å; D609-S611 PolarHBondContact OD1-N 2.78Å; S611-L613 PolarHBondContact O-N 2.89Å; S611-K614 PolarHBondContact O-N 2.98Å; S611-Q615 WeakPolarHBondContact O-CG 3.45Å; S611-Q615 PolarHBondContact O-N 3.02Å
612Y95.6Very high94.2Very high50 Ų5065.4 Ų65.420%0.19631%0.311CS..Hα-helixtrans-58.6-45.7173.1-177.7-91000112.4M602 Q606 D609 K614 Q615 E616M602-Y612 HydrophobicContact CG-CE1 4Å; M602-Y612 HydrophobicContact SD-CE1 4.07Å; Q606-Y612 HydrophobicContact CB-CD1 3.5Å; Q606-Y612 HydrophobicContact CB-CE1 3.62Å; Q606-Y612 HydrophobicContact CB-CG 4.17Å; Q606-Y612 HydrophobicContact CG-CD1 3.7Å; Q606-Y612 HydrophobicContact CG-CD2 4.15Å; Q606-Y612 HydrophobicContact CG-CE1 3.7Å; Q606-Y612 HydrophobicContact CG-CE2 4.15Å; Q606-Y612 HydrophobicContact CG-CG 3.94Å; Q606-Y612 PolarHBondContact NE2-OH 3.08Å; Q606-Y612 VanDerWaalsContact NE2-OH 3.15Å; D609-Y612 PolarHBondContact OD1-N 2.8Å; D609-Y612 WeakPolarHBondContact OD2-CB 3.5Å; Y612-K614 VanDerWaalsContact C-N 3.31Å; Y612-K614 PolarHBondContact O-N 2.86Å; Y612-Q615 PolarHBondContact O-N 2.85Å; Y612-E616 HydrophobicContact CD1-CB 4.47Å; Y612-E616 HydrophobicContact CE1-CB 3.94Å; Y612-E616 HydrophobicContact CE1-CG 4.15Å; Y612-E616 WeakPolarHBondContact O-CB 3.43Å; Y612-E616 PolarHBondContact O-N 2.65Å; Y612-E616 PolarHBondContact OH-OE2 2.88Å
613L95.7Very high93.8Very high29 Ų2965.7 Ų65.715%0.15231%0.314CS..Hα-helixtrans-61.1-36.8178.8-76171.2000112.9L548 W595 M602 D609 L610 S611 F617L548-L613 HydrophobicContact CD2-CB 4.16Å; W595-L613 HydrophobicContact CH2-CD2 3.85Å; W595-L613 HydrophobicContact CZ2-CD2 3.91Å; M602-L613 HydrophobicContact CE-CD2 4.38Å; M602-L613 HydrophobicContact SD-CD2 3.83Å; D609-L613 VanDerWaalsContact O-CG 3.26Å; D609-L613 WeakPolarHBondContact O-CG 3.39Å; D609-L613 PolarHBondContact O-N 3.49Å; L610-L613 PolarHBondContact O-N 2.69Å; S611-L613 PolarHBondContact O-N 2.89Å; L613-F617 WeakPolarHBondContact O-CB 3.25Å; L613-F617 PolarHBondContact O-N 2.86Å
614K94.9Very high93.5Very high43 Ų4363.4 Ų63.419%0.18730%0.298CS..Hα-helixtrans-65-51.3173.8-72.6-173.2-57176.90111.6Q551 L552 D555 L610 S611 Y612 E616 F617 S618Q551-K614 HydrophobicContact CG-CD 3.76Å; Q551-K614 HydrophobicContact CG-CG 4.35Å; L552-K614 HydrophobicContact CD2-CB 4.06Å; L552-K614 HydrophobicContact CD2-CD 4.13Å; L552-K614 HydrophobicContact CD2-CG 4.2Å; D555-K614 IonicContact OD1-NZ 2.73Å; D555-K614 PolarHBondContact OD1-NZ 3.43Å; D555-K614 WeakPolarHBondContact OD2-CD 3.3Å; D555-K614 WeakPolarHBondContact OD2-CE 3.33Å; D555-K614 IonicContact OD2-NZ 3.5Å; D555-K614 PolarHBondContact OD2-NZ 3.41Å; L610-K614 HydrophobicContact CD1-CG 4.43Å; L610-K614 VanDerWaalsContact O-CG 3.3Å; L610-K614 WeakPolarHBondContact O-CG 3.49Å; L610-K614 PolarHBondContact O-N 2.94Å; S611-K614 PolarHBondContact O-N 2.98Å; Y612-K614 VanDerWaalsContact C-N 3.31Å; Y612-K614 PolarHBondContact O-N 2.86Å; K614-E616 PolarHBondContact O-N 2.95Å; K614-F617 PolarHBondContact O-N 2.99Å; K614-S618 PolarHBondContact O-N 2.93Å; K614-S618 PolarHBondContact O-OG 3.42Å; K614-S618 VanDerWaalsContact O-OG 3.14Å
615Q94.9Very high93.5Very high131 Ų13153 Ų5361%0.61226%0.259SS*.Hα-helixtrans-60.9-44.6-179-70.3176-12.800112.1S611 Y612 S618 K619S611-Q615 WeakPolarHBondContact O-CG 3.45Å; S611-Q615 PolarHBondContact O-N 3.02Å; Y612-Q615 PolarHBondContact O-N 2.85Å; Q615-S618 PolarHBondContact O-N 2.95Å; Q615-K619 WeakPolarHBondContact O-CB 3.45Å; Q615-K619 PolarHBondContact O-N 2.87Å
616E95.6Very high93.3Very high27 Ų2748.4 Ų48.413%0.12623%0.229CC..Hα-helixtrans-70-33.4177.7-162.766.1-121.300111.4W595 M602 Y612 K614 K619 V620W595-E616 HydrophobicContact CZ3-CB 4.49Å; M602-E616 HydrophobicContact CE-CB 4.19Å; M602-E616 HydrophobicContact CE-CG 3.63Å; Y612-E616 HydrophobicContact CD1-CB 4.47Å; Y612-E616 HydrophobicContact CE1-CB 3.94Å; Y612-E616 HydrophobicContact CE1-CG 4.15Å; Y612-E616 WeakPolarHBondContact O-CB 3.43Å; Y612-E616 PolarHBondContact O-N 2.65Å; Y612-E616 PolarHBondContact OH-OE2 2.88Å; K614-E616 PolarHBondContact O-N 2.95Å; E616-K619 WeakPolarHBondContact OE1-CD 3.46Å; E616-K619 WeakPolarHBondContact OE1-CE 3.38Å; E616-K619 IonicContact OE1-NZ 3Å; E616-K619 PolarHBondContact OE1-NZ 2.98Å; E616-K619 IonicContact OE2-NZ 2.77Å; E616-K619 PolarHBondContact OE2-NZ 3.35Å; E616-V620 WeakPolarHBondContact O-CB 3.33Å; E616-V620 WeakPolarHBondContact O-CG2 3.36Å; E616-V620 PolarHBondContact O-N 3.12Å
617F96.8Very high92.8Very high0 Ų046.2 Ų46.20%022%0.219CC..Hα-helixtrans-65.2-46.2173.1174.3-95.3000111.6L545 L548 L552 I574 F578 L591 W595 L613 K614 K619 V620 Y621L545-F617 HydrophobicContact CB-CE2 4.42Å; L545-F617 HydrophobicContact CD2-CD2 4.35Å; L545-F617 HydrophobicContact CD2-CE2 3.95Å; L548-F617 HydrophobicContact CB-CD1 4.28Å; L548-F617 HydrophobicContact CB-CD2 4.11Å; L548-F617 HydrophobicContact CB-CE2 4.35Å; L548-F617 HydrophobicContact CB-CG 4.06Å; L548-F617 HydrophobicContact CD1-CB 4.27Å; L548-F617 HydrophobicContact CD1-CD2 3.82Å; L548-F617 HydrophobicContact CD1-CG 4.17Å; L552-F617 HydrophobicContact CD1-CD1 3.73Å; L552-F617 HydrophobicContact CD1-CE1 3.91Å; I574-F617 HydrophobicContact CG2-CE1 4.2Å; F578-F617 HydrophobicContact CD2-CZ 4.29Å; F578-F617 HydrophobicContact CE2-CZ 4.05Å; L591-F617 HydrophobicContact CD2-CE2 4.37Å; L591-F617 HydrophobicContact CD2-CZ 4.47Å; W595-F617 HydrophobicContact CD2-CD2 4.47Å; W595-F617 HydrophobicContact CE3-CB 4.24Å; W595-F617 HydrophobicContact CE3-CD2 4.09Å; W595-F617 HydrophobicContact CH2-CB 4.12Å; W595-F617 VanDerWaalsContact CZ3-CA 3.44Å; W595-F617 HydrophobicContact CZ3-CB 3.68Å; W595-F617 HydrophobicContact CZ3-CD2 4.35Å; L613-F617 WeakPolarHBondContact O-CB 3.25Å; L613-F617 PolarHBondContact O-N 2.86Å; K614-F617 PolarHBondContact O-N 2.99Å; F617-K619 VanDerWaalsContact C-N 3.35Å; F617-K619 PolarHBondContact O-N 3.18Å; F617-V620 PolarHBondContact O-N 2.59Å; F617-Y621 WeakPolarHBondContact O-CB 3.28Å; F617-Y621 PolarHBondContact O-N 3.4Å
618S95.3Very high92.6Very high30 Ų3042.7 Ų42.721%0.2120%0.203CC..Hα-helixtrans-59.4-45.4175.9-59.60000111.8I574 K614 Q615 Y621 M622I574-S618 VanDerWaalsContact CD1-CB 3.45Å; I574-S618 VanDerWaalsContact CD1-OG 3.27Å; I574-S618 WeakPolarHBondContact CD1-OG 3.49Å; K614-S618 PolarHBondContact O-N 2.93Å; K614-S618 PolarHBondContact O-OG 3.42Å; K614-S618 VanDerWaalsContact O-OG 3.14Å; Q615-S618 PolarHBondContact O-N 2.95Å; S618-Y621 PolarHBondContact O-N 3.01Å; S618-M622 WeakPolarHBondContact O-CG 3.46Å; S618-M622 PolarHBondContact O-N 3.45Å
619K92.5Very high92.5Very high102 Ų10234.1 Ų34.144%0.44317%0.173SC..Hα-helixtrans-59.7-48174.2174.6-179158.2-139.20111.8Q615 E616 F617 Y621 S623Q615-K619 WeakPolarHBondContact O-CB 3.45Å; Q615-K619 PolarHBondContact O-N 2.87Å; E616-K619 WeakPolarHBondContact OE1-CD 3.46Å; E616-K619 WeakPolarHBondContact OE1-CE 3.38Å; E616-K619 IonicContact OE1-NZ 3Å; E616-K619 PolarHBondContact OE1-NZ 2.98Å; E616-K619 IonicContact OE2-NZ 2.77Å; E616-K619 PolarHBondContact OE2-NZ 3.35Å; F617-K619 VanDerWaalsContact C-N 3.35Å; F617-K619 PolarHBondContact O-N 3.18Å; K619-Y621 PolarHBondContact O-N 3Å; K619-S623 WeakPolarHBondContact O-CB 3.34Å; K619-S623 PolarHBondContact O-N 3.44Å; K619-S623 PolarHBondContact O-OG 2.76Å
620V93.6Very high91.9Very high8 Ų832 Ų325%0.04816%0.16CC..Hα-helixtrans-58.7-47.8176.91670000110.7L591 A594 W595 A598 E616 F617 S623 S624L591-V620 HydrophobicContact CD1-CG1 4.15Å; A594-V620 HydrophobicContact CB-CG1 3.94Å; W595-V620 HydrophobicContact CB-CG1 4.37Å; W595-V620 HydrophobicContact CE3-CB 4.28Å; W595-V620 HydrophobicContact CE3-CG1 4.39Å; W595-V620 HydrophobicContact CE3-CG2 4.17Å; A598-V620 HydrophobicContact CB-CG2 3.58Å; E616-V620 WeakPolarHBondContact O-CB 3.33Å; E616-V620 WeakPolarHBondContact O-CG2 3.36Å; E616-V620 PolarHBondContact O-N 3.12Å; F617-V620 PolarHBondContact O-N 2.59Å; V620-S623 WeakPolarHBondContact CA-OG 3.48Å; V620-S623 CarbonylContact O-C 3.59Å; V620-S623 PolarHBondContact O-N 2.81Å; V620-S623 PolarHBondContact O-OG 2.85Å; V620-S624 WeakPolarHBondContact O-CB 3.26Å; V620-S624 PolarHBondContact O-N 2.79Å; V620-S624 PolarHBondContact O-OG 3.25Å
621Y94.3Very high91.6Very high0 Ų031.6 Ų31.60%016%0.16CC..Hα-helixtrans-56.5-55.2179.6-170.7-91.4000112.2I574 T577 F578 L581 L591 F617 S618 K619 S623 S624 V625 Y626I574-Y621 HydrophobicContact CB-CD1 4.49Å; I574-Y621 HydrophobicContact CG1-CD1 3.81Å; I574-Y621 HydrophobicContact CG1-CE1 4.29Å; I574-Y621 HydrophobicContact CG1-CG 4.34Å; T577-Y621 VanDerWaalsContact C-OH 3.31Å; T577-Y621 WeakPolarHBondContact OG1-CE1 3.4Å; T577-Y621 PolarHBondContact OG1-OH 2.89Å; F578-Y621 WeakPolarHBondContact CA-OH 3.33Å; F578-Y621 HydrophobicContact CB-CE2 4.33Å; F578-Y621 HydrophobicContact CD2-CD2 4.37Å; F578-Y621 AromaticContact CD2-CE2 3.84Å; F578-Y621 HydrophobicContact CD2-CE2 3.84Å; F578-Y621 PolarHBondContact N-OH 3.47Å; L581-Y621 HydrophobicContact CD1-CE2 3.95Å; L581-Y621 HydrophobicContact CD2-CE2 4.44Å; L591-Y621 HydrophobicContact CD1-CD2 3.97Å; L591-Y621 HydrophobicContact CD2-CD2 3.78Å; L591-Y621 HydrophobicContact CD2-CE2 4.04Å; F617-Y621 WeakPolarHBondContact O-CB 3.28Å; F617-Y621 PolarHBondContact O-N 3.4Å; S618-Y621 PolarHBondContact O-N 3.01Å; K619-Y621 PolarHBondContact O-N 3Å; Y621-S623 PolarHBondContact O-N 3.26Å; Y621-S624 PolarHBondContact O-N 3.1Å; Y621-V625 HydrophobicContact CD2-CG2 3.65Å; Y621-V625 HydrophobicContact CE2-CG2 3.73Å; Y621-V625 HydrophobicContact CG-CG2 4.07Å; Y621-V625 WeakPolarHBondContact O-CG2 3.21Å; Y621-V625 PolarHBondContact O-N 2.95Å; Y621-Y626 PolarHBondContact O-N 2.91Å
622M89.8Confident91.2Very high53 Ų5331.7 Ų31.726%0.26116%0.16SC..Iπ-helixtrans-62.7-31.4178.9-60.3-57.5-75.700112.3P573 I574 S618 Y626P573-M622 HydrophobicContact CB-CE 4.03Å; P573-M622 HydrophobicContact CB-SD 4.06Å; P573-M622 HydrophobicContact CG-CE 3.71Å; P573-M622 HydrophobicContact CG-SD 3.93Å; I574-M622 HydrophobicContact CG1-SD 4.48Å; S618-M622 WeakPolarHBondContact O-CG 3.46Å; S618-M622 PolarHBondContact O-N 3.45Å; M622-Y626 HydrophobicContact CE-CD1 3.27Å; M622-Y626 HydrophobicContact CE-CE1 3.58Å; M622-Y626 HydrophobicContact CE-CG 3.95Å; M622-Y626 HydrophobicContact SD-CD1 3.78Å; M622-Y626 HydrophobicContact SD-CG 3.83Å
623S87.1Confident90.7Very high18 Ų1832.4 Ų32.413%0.12617%0.172CC..Iπ-helixtrans-85.6-7.8-179.373.20000116.5K619 V620 Y621 A671K619-S623 WeakPolarHBondContact O-CB 3.34Å; K619-S623 PolarHBondContact O-N 3.44Å; K619-S623 PolarHBondContact O-OG 2.76Å; V620-S623 WeakPolarHBondContact CA-OG 3.48Å; V620-S623 CarbonylContact O-C 3.59Å; V620-S623 PolarHBondContact O-N 2.81Å; V620-S623 PolarHBondContact O-OG 2.85Å; Y621-S623 PolarHBondContact O-N 3.26Å; S623-A671 VanDerWaalsContact CB-CB 3.45Å
624S90.3Very high90.5Very high3 Ų331.9 Ų31.92%0.02117%0.169CC..Iπ-helixtrans-132-33.1-171.961.40000115.2V620 Y621 F627 L628 L656V620-S624 WeakPolarHBondContact O-CB 3.26Å; V620-S624 PolarHBondContact O-N 2.79Å; V620-S624 PolarHBondContact O-OG 3.25Å; Y621-S624 PolarHBondContact O-N 3.1Å; S624-F627 VanDerWaalsContact C-CE1 3.45Å; S624-F627 WeakPolarHBondContact O-CE1 3.23Å; S624-L628 VanDerWaalsContact O-CD1 3.31Å; S624-L628 WeakPolarHBondContact O-CD1 3.22Å; S624-L656 WeakPolarHBondContact O-CD2 3.5Å
625V92.4Very high90.3Very high0 Ų031.3 Ų31.30%017%0.17CC..Iπ-helixtrans-136.2-26.8-169.5-66.90000116L581 A590 L591 Y621 F627 L628 L629L581-V625 HydrophobicContact CD1-CB 3.55Å; L581-V625 HydrophobicContact CD1-CG1 4.23Å; L581-V625 HydrophobicContact CD1-CG2 3.48Å; L581-V625 VanDerWaalsContact CD1-CG2 3.48Å; A590-V625 HydrophobicContact CB-CG1 3.84Å; L591-V625 HydrophobicContact CB-CG1 3.95Å; L591-V625 HydrophobicContact CB-CG2 4.18Å; L591-V625 HydrophobicContact CD1-CG2 3.97Å; L591-V625 HydrophobicContact CG-CG2 4.43Å; Y621-V625 HydrophobicContact CD2-CG2 3.65Å; Y621-V625 HydrophobicContact CE2-CG2 3.73Å; Y621-V625 HydrophobicContact CG-CG2 4.07Å; Y621-V625 WeakPolarHBondContact O-CG2 3.21Å; Y621-V625 PolarHBondContact O-N 2.95Å; V625-F627 PolarHBondContact O-N 3.25Å; V625-L628 WeakPolarHBondContact O-CB 3.29Å; V625-L628 PolarHBondContact O-N 3.21Å; V625-L629 PolarHBondContact O-N 2.77Å
626Y90.4Very high90.1Very high13 Ų1329.8 Ų29.85%0.05117%0.172CC..Iπ-helixtrans-56.4-51.3177.8173.4-118.8000111.3P573 T577 Y621 M622 L628 L629 H630 F675 E689 L690P573-Y626 HydrophobicContact CB-CD2 4.33Å; P573-Y626 HydrophobicContact CB-CE2 4.02Å; T577-Y626 HydrophobicContact CG2-CD2 4.2Å; T577-Y626 HydrophobicContact CG2-CE2 4.05Å; Y621-Y626 PolarHBondContact O-N 2.91Å; M622-Y626 HydrophobicContact CE-CD1 3.27Å; M622-Y626 HydrophobicContact CE-CE1 3.58Å; M622-Y626 HydrophobicContact CE-CG 3.95Å; M622-Y626 HydrophobicContact SD-CD1 3.78Å; M622-Y626 HydrophobicContact SD-CG 3.83Å; Y626-L628 PolarHBondContact O-N 3.23Å; Y626-L628 VanDerWaalsContact O-N 3.13Å; Y626-L629 PolarHBondContact O-N 2.86Å; Y626-H630 AromaticContact CD2-CD2 3.79Å; Y626-H630 AromaticContact CD2-NE2 3.76Å; Y626-H630 AromaticContact CE2-CD2 3.44Å; Y626-H630 VanDerWaalsContact CE2-CD2 3.44Å; Y626-H630 WeakPolarHBondContact CE2-CD2 3.27Å; Y626-H630 AromaticContact CE2-NE2 3.39Å; Y626-H630 WeakPolarHBondContact CE2-NE2 3.4Å; Y626-H630 PolarHBondContact O-CD2 3.04Å; Y626-F675 AromaticContact CD1-CE1 3.6Å; Y626-F675 HydrophobicContact CD1-CE1 3.6Å; Y626-F675 AromaticContact CD1-CZ 3.61Å; Y626-F675 HydrophobicContact CD1-CZ 3.61Å; Y626-F675 AromaticContact CE1-CE1 3.65Å; Y626-F675 HydrophobicContact CE1-CE1 3.65Å; Y626-F675 HydrophobicContact CE1-CZ 4.07Å; Y626-E689 HydrophobicContact CE2-CB 4.41Å; Y626-E689 PolarHBondContact OH-OE2 3.09Å; Y626-E689 VanDerWaalsContact OH-OE2 3.07Å; Y626-L690 WeakPolarHBondContact OH-CD2 3.39Å
627F84.5Confident89.9Confident16 Ų1631.8 Ų31.87%0.0718%0.179CC..Hα-helixtrans-63.9-19176.573.7-91000114.4S624 V625 S631 T655 L659 F675S624-F627 VanDerWaalsContact C-CE1 3.45Å; S624-F627 WeakPolarHBondContact O-CE1 3.23Å; V625-F627 PolarHBondContact O-N 3.25Å; F627-S631 WeakPolarHBondContact O-CB 3.22Å; F627-S631 PolarHBondContact O-N 3.46Å; F627-T655 HydrophobicContact CD2-CG2 4.47Å; F627-T655 HydrophobicContact CE2-CG2 3.52Å; F627-T655 HydrophobicContact CZ-CG2 4.08Å; F627-L659 HydrophobicContact CD1-CD1 4.4Å; F627-L659 HydrophobicContact CE1-CD1 3.37Å; F627-L659 HydrophobicContact CE2-CD1 4.17Å; F627-L659 HydrophobicContact CZ-CD1 3.25Å; F627-F675 HydrophobicContact CB-CD1 4.44Å; F627-F675 HydrophobicContact CB-CE1 3.61Å; F627-F675 HydrophobicContact CB-CZ 3.7Å
628L89.5Confident89.6Confident1 Ų138.8 Ų38.81%0.00521%0.205CC..Hα-helixtrans-76.9-37.2178.6-74.3174.5000111.5L587 S624 V625 Y626 H630 S631 L634 I652L587-L628 HydrophobicContact CD2-CB 3.7Å; L587-L628 HydrophobicContact CD2-CD1 3.71Å; L587-L628 HydrophobicContact CD2-CG 4.32Å; S624-L628 VanDerWaalsContact O-CD1 3.31Å; S624-L628 WeakPolarHBondContact O-CD1 3.22Å; V625-L628 WeakPolarHBondContact O-CB 3.29Å; V625-L628 PolarHBondContact O-N 3.21Å; Y626-L628 PolarHBondContact O-N 3.23Å; Y626-L628 VanDerWaalsContact O-N 3.13Å; L628-H630 VanDerWaalsContact C-N 3.29Å; L628-H630 PolarHBondContact O-N 2.87Å; L628-S631 PolarHBondContact O-N 2.82Å; L628-L634 HydrophobicContact CB-CD2 4.39Å; L628-L634 WeakPolarHBondContact O-CD2 3.49Å; L628-I652 HydrophobicContact CD1-CB 4.49Å; L628-I652 HydrophobicContact CD1-CG1 4.25Å; L628-I652 HydrophobicContact CD1-CG2 4.11Å
629L88.1Confident89.3Confident23 Ų2340.9 Ų40.912%0.1221%0.209CC..Hα-helixtrans-57.9-45.2176.4-67.9162.7000110.8L581 L587 V625 Y626 S631L581-L629 HydrophobicContact CB-CD1 4.25Å; L581-L629 HydrophobicContact CB-CD2 4.23Å; L581-L629 HydrophobicContact CD1-CD1 4.2Å; L587-L629 HydrophobicContact CD1-CD2 3.39Å; L587-L629 HydrophobicContact CD1-CG 3.95Å; V625-L629 PolarHBondContact O-N 2.77Å; Y626-L629 PolarHBondContact O-N 2.86Å; L629-S631 VanDerWaalsContact C-N 3.35Å; L629-S631 PolarHBondContact O-N 2.84Å
630H82.5Confident89.3Confident34 Ų3436.1 Ų36.116%0.15719%0.189CC..THydrogen-bonded Turntrans-94.415.9-175.7-48.3-69.2000113.2Y626 L628 E689Y626-H630 AromaticContact CD2-CD2 3.79Å; Y626-H630 AromaticContact CD2-NE2 3.76Å; Y626-H630 AromaticContact CE2-CD2 3.44Å; Y626-H630 VanDerWaalsContact CE2-CD2 3.44Å; Y626-H630 WeakPolarHBondContact CE2-CD2 3.27Å; Y626-H630 AromaticContact CE2-NE2 3.39Å; Y626-H630 WeakPolarHBondContact CE2-NE2 3.4Å; Y626-H630 PolarHBondContact O-CD2 3.04Å; L628-H630 VanDerWaalsContact C-N 3.29Å; L628-H630 PolarHBondContact O-N 2.87Å; H630-E689 IonicContact CD2-OE2 3.21Å; H630-E689 VanDerWaalsContact CE1-CG 3.46Å; H630-E689 WeakPolarHBondContact CE1-CG 3.41Å; H630-E689 IonicContact CE1-OE1 3.83Å; H630-E689 IonicContact CG-OE1 2.77Å; H630-E689 VanDerWaalsContact CG-OE1 3.24Å; H630-E689 IonicContact CG-OE2 2.68Å; H630-E689 IonicContact ND1-OE1 3.19Å; H630-E689 PolarHBondContact ND1-OE1 3.06Å; H630-E689 IonicContact ND1-OE2 3.98Å
631S85.3Confident89.2Confident24 Ų2436.3 Ų36.317%0.16819%0.189CC..  trans-88.4119.9179.6-1720000111.8F627 L628 L629 S633 L634F627-S631 WeakPolarHBondContact O-CB 3.22Å; F627-S631 PolarHBondContact O-N 3.46Å; L628-S631 PolarHBondContact O-N 2.82Å; L629-S631 VanDerWaalsContact C-N 3.35Å; L629-S631 PolarHBondContact O-N 2.84Å; S631-S633 PolarHBondContact O-N 3.29Å; S631-S633 VanDerWaalsContact O-N 3.1Å; S631-S633 PolarHBondContact OG-N 2.71Å; S631-L634 PolarHBondContact O-N 3.47Å
632P85.9Confident89Confident61 Ų6139.3 Ų39.340%0.39621%0.209SC..THydrogen-bonded Turntrans-66.3-12.7173.730-35.9000112.9S681 L683P632-S681 WeakPolarHBondContact CD-O 3.49Å; P632-S681 WeakPolarHBondContact CG-O 3.35Å; P632-L683 HydrophobicContact CB-CD2 3.93Å; P632-L683 HydrophobicContact CB-CG 4.3Å
633S86.3Confident89.1Confident65 Ų6541.1 Ų41.146%0.45523%0.225SC..THydrogen-bonded Turntrans-81-13.1172.9-66.60000113.4S631 P635 V651S631-S633 PolarHBondContact O-N 3.29Å; S631-S633 VanDerWaalsContact O-N 3.1Å; S631-S633 PolarHBondContact OG-N 2.71Å; S633-P635 WeakPolarHBondContact O-CD 2.9Å; S633-V651 WeakPolarHBondContact O-CG2 3.5Å
634L90.6Very high89.3Confident18 Ų1840.9 Ų40.99%0.09422%0.223CC..SBendtrans-94.8114.2176.3-171.670.2000110.1L587 L628 S631 R648 V651 I652L587-L634 HydrophobicContact CD1-CD2 4.07Å; L587-L634 HydrophobicContact CD2-CD2 4.03Å; L587-L634 HydrophobicContact CG-CD2 4.43Å; L628-L634 HydrophobicContact CB-CD2 4.39Å; L628-L634 WeakPolarHBondContact O-CD2 3.49Å; S631-L634 PolarHBondContact O-N 3.47Å; L634-R648 HydrophobicContact CD1-CB 3.97Å; L634-R648 HydrophobicContact CD1-CG 3.84Å; L634-R648 HydrophobicContact CG-CG 4.37Å; L634-V651 HydrophobicContact CB-CG1 4.39Å; L634-V651 HydrophobicContact CD1-CB 4.14Å; L634-V651 HydrophobicContact CD1-CG1 3.97Å; L634-I652 HydrophobicContact CD1-CD1 4.16Å; L634-I652 HydrophobicContact CD1-CG1 3.8Å
635P90.8Very high89.5Confident31 Ų3142.9 Ų42.920%0.20123%0.232CC..PPolyproline II helixtrans-60.6151.1175.7-22.332.1000112.1S633 Y637 Q647 R648S633-P635 WeakPolarHBondContact O-CD 2.9Å; P635-Y637 PolarHBondContact O-N 2.88Å; P635-Q647 HydrophobicContact CG-CB 4.42Å; P635-Q647 VanDerWaalsContact CG-CD 3.47Å; P635-Q647 HydrophobicContact CG-CG 3.81Å; P635-R648 HydrophobicContact CB-CG 4.21Å; P635-R648 HydrophobicContact CG-CG 4.29Å; P635-R648 VanDerWaalsContact O-CD 3.25Å; P635-R648 WeakPolarHBondContact O-CD 3.22Å; P635-R648 WeakPolarHBondContact O-CG 2.99Å; P635-R648 PolarHBondContact O-NH1 2.82Å
636C90.7Very high89.6Confident98 Ų9847.9 Ų47.966%0.66226%0.255SS*.PPolyproline II helixtrans-50.4138.8174.4-47.50000111.6R638C636-R638 PolarHBondContact O-N 3.11Å; C636-R638 VanDerWaalsContact O-N 3.16Å
637Y91.8Very high89.7Confident69 Ų6952.3 Ų52.327%0.27128%0.277SS..PPolyproline II helixtrans-62.2117.3-179-179.7-99000111.5Q584 T585 D586 P635 W639Q584-Y637 HydrophobicContact CB-CD2 4.25Å; Q584-Y637 HydrophobicContact CB-CG 4.42Å; Q584-Y637 HydrophobicContact CG-CD2 4.46Å; Q584-Y637 HydrophobicContact CG-CG 4.15Å; T585-Y637 PolarHBondContact OG1-OH 3.25Å; D586-Y637 WeakPolarHBondContact OD1-CD2 3.44Å; P635-Y637 PolarHBondContact O-N 2.88Å; Y637-W639 HydrophobicContact CE1-CB 3.9Å
638R90.2Very high90.3Very high147 Ų14751.8 Ų51.856%0.55527%0.274SS*.  trans-128.195.5176.4-69.6-178.6178.5-174.21109.3C636 D641C636-R638 PolarHBondContact O-N 3.11Å; C636-R638 VanDerWaalsContact O-N 3.16Å; R638-D641 HydrophobicContact CB-CB 3.87Å; R638-D641 WeakPolarHBondContact O-CB 3.47Å
639W89.3Confident90.5Very high75 Ų7554.2 Ų54.228%0.28430%0.295SS..THydrogen-bonded Turntrans-63.6151.8173.586.9-68.4000110.9H371 T388 T439 D450 Y637 D641H371-W639 AromaticContact CE1-CH2 3.57Å; H371-W639 AromaticContact CE1-CZ3 4Å; H371-W639 AromaticContact NE2-CH2 3.55Å; T388-W639 HydrophobicContact CG2-CZ3 4.23Å; T439-W639 WeakPolarHBondContact OG1-CH2 3.46Å; T439-W639 WeakPolarHBondContact OG1-CZ2 3.28Å; D450-W639 WeakPolarHBondContact OD2-CZ2 3.4Å; Y637-W639 HydrophobicContact CE1-CB 3.9Å; W639-D641 PolarHBondContact O-N 2.91Å
640A91.3Very high90.8Very high2 Ų260 Ų602%0.01732%0.315CS..THydrogen-bonded Turntrans59.523.6-177.900000114.7T439 P642 E645T439-A640 HydrophobicContact CG2-CB 3.82Å; A640-P642 WeakPolarHBondContact O-CD 3.44Å; A640-E645 PolarHBondContact N-OE1 2.92Å
641D91.8Very high91.2Very high11 Ų1159.7 Ų59.76%0.05932%0.315CS..  trans-119.183.6-179.8-168.7-3.5000110.6R448 R638 W639 P643 S644 E645R448-D641 IonicContact CZ-OD1 3.71Å; R448-D641 IonicContact CZ-OD2 3.46Å; R448-D641 IonicContact NH1-OD1 2.76Å; R448-D641 IonicContact NH1-OD2 3.17Å; R448-D641 PolarHBondContact NH1-OD2 3.09Å; R448-D641 IonicContact NH2-OD1 3.24Å; R448-D641 PolarHBondContact NH2-OD1 3.15Å; R448-D641 IonicContact NH2-OD2 2.89Å; R448-D641 PolarHBondContact NH2-OD2 3.39Å; R448-D641 VanDerWaalsContact NH2-OD2 3.13Å; R638-D641 HydrophobicContact CB-CB 3.87Å; R638-D641 WeakPolarHBondContact O-CB 3.47Å; W639-D641 PolarHBondContact O-N 2.91Å; D641-P643 VanDerWaalsContact O-N 3.16Å; D641-S644 WeakPolarHBondContact O-CA 3.22Å; D641-S644 PolarHBondContact O-N 2.92Å; D641-E645 PolarHBondContact O-N 3.45Å
642P90.5Very high91.6Very high64 Ų6459.1 Ų59.142%0.41631%0.31SS..Hα-helixtrans-54.5-39-166.7-25.933.7000115.8A640 E646A640-P642 WeakPolarHBondContact O-CD 3.44Å; P642-E646 VanDerWaalsContact O-CB 3.29Å; P642-E646 WeakPolarHBondContact O-CB 3.29Å; P642-E646 PolarHBondContact O-N 2.71Å
643P91.6Very high91.9Very high91 Ų9163.1 Ų63.159%0.59132%0.318SS*.Hα-helixtrans-64.1-38.3173.2-22.834.9000113.7D641 Q647D641-P643 VanDerWaalsContact O-N 3.16Å; P643-Q647 WeakPolarHBondContact O-CB 3.45Å; P643-Q647 PolarHBondContact O-N 3.22Å
644S92.7Very high92.1Very high13 Ų1364.6 Ų64.69%0.09132%0.321CS..Hα-helixtrans-73.9-41.6179.1-174.70000111.5D641 Q647 R648D641-S644 WeakPolarHBondContact O-CA 3.22Å; D641-S644 PolarHBondContact O-N 2.92Å; S644-Q647 PolarHBondContact O-N 2.96Å; S644-R648 WeakPolarHBondContact O-CB 3.4Å; S644-R648 WeakPolarHBondContact O-CG 3.16Å; S644-R648 PolarHBondContact O-N 2.98Å
645E93.5Very high91.9Very high45 Ų4565 Ų6521%0.2133%0.325CS..Hα-helixtrans-61.1-43.2173-67.9-178.4174.100111.4R390 A640 D641 A649R390-E645 IonicContact CZ-OE1 2.87Å; R390-E645 IonicContact CZ-OE2 2.71Å; R390-E645 IonicContact NH1-OE1 2.65Å; R390-E645 PolarHBondContact NH1-OE1 3.31Å; R390-E645 IonicContact NH1-OE2 3.36Å; R390-E645 PolarHBondContact NH1-OE2 3.43Å; R390-E645 IonicContact NH2-OE1 2.88Å; R390-E645 PolarHBondContact NH2-OE1 3.02Å; R390-E645 IonicContact NH2-OE2 3.97Å; R390-E645 PolarHBondContact NH2-OE2 3.38Å; A640-E645 PolarHBondContact N-OE1 2.92Å; D641-E645 PolarHBondContact O-N 3.45Å; E645-A649 WeakPolarHBondContact O-CB 3.42Å; E645-A649 PolarHBondContact O-N 3.42Å
646E93.8Very high91.8Very high105 Ų10565.4 Ų65.449%0.49133%0.325SS..Hα-helixtrans-67.1-41.2176-168.4-177.5-172.200111.9P642 A649 R650P642-E646 VanDerWaalsContact O-CB 3.29Å; P642-E646 WeakPolarHBondContact O-CB 3.29Å; P642-E646 PolarHBondContact O-N 2.71Å; E646-A649 PolarHBondContact O-N 3.21Å; E646-R650 WeakPolarHBondContact O-CB 3.36Å; E646-R650 VanDerWaalsContact O-CG 3.23Å; E646-R650 WeakPolarHBondContact O-CG 3.41Å; E646-R650 PolarHBondContact O-N 3.49Å; E646-R650 IonicContact OE1-CZ 2.68Å; E646-R650 IonicContact OE1-NE 2.66Å; E646-R650 PolarHBondContact OE1-NE 3.14Å; E646-R650 IonicContact OE1-NH2 3.14Å; E646-R650 PolarHBondContact OE1-NH2 2.74Å; E646-R650 IonicContact OE2-NH2 3.35Å; E646-R650 PolarHBondContact OE2-NH2 3.08Å
647Q94.1Very high91.6Very high106 Ų10664 Ų6450%0.49531%0.309SS..Hα-helixtrans-63-47.6176.8-173178.4-600111.6P635 P643 S644 R650 V651P635-Q647 HydrophobicContact CG-CB 4.42Å; P635-Q647 VanDerWaalsContact CG-CD 3.47Å; P635-Q647 HydrophobicContact CG-CG 3.81Å; P643-Q647 WeakPolarHBondContact O-CB 3.45Å; P643-Q647 PolarHBondContact O-N 3.22Å; S644-Q647 PolarHBondContact O-N 2.96Å; Q647-R650 PolarHBondContact O-N 3.44Å; Q647-V651 WeakPolarHBondContact O-CG2 3.47Å; Q647-V651 PolarHBondContact O-N 2.95Å; Q647-V651 VanDerWaalsContact O-N 3.11Å
648R95.3Very high91.2Very high4 Ų464.5 Ų64.52%0.01532%0.319CS..Hα-helixtrans-60.6-47.7175.5-76.2178.657.7100.6-3.2111.4Q584 D586 L634 P635 S644 R650 V651 I652Q584-R648 VanDerWaalsContact OE1-NH1 3.12Å; D586-R648 VanDerWaalsContact CG-NH2 3.33Å; D586-R648 IonicContact OD1-CZ 3.54Å; D586-R648 IonicContact OD1-NE 3.48Å; D586-R648 IonicContact OD1-NH2 3.99Å; D586-R648 PolarHBondContact OD1-NH2 3.32Å; D586-R648 IonicContact OD2-CZ 2.84Å; D586-R648 IonicContact OD2-NE 3.79Å; D586-R648 PolarHBondContact OD2-NE 2.91Å; D586-R648 IonicContact OD2-NH2 3.3Å; D586-R648 PolarHBondContact OD2-NH2 2.88Å; L634-R648 HydrophobicContact CD1-CB 3.97Å; L634-R648 HydrophobicContact CD1-CG 3.84Å; L634-R648 HydrophobicContact CG-CG 4.37Å; P635-R648 HydrophobicContact CB-CG 4.21Å; P635-R648 HydrophobicContact CG-CG 4.29Å; P635-R648 VanDerWaalsContact O-CD 3.25Å; P635-R648 WeakPolarHBondContact O-CD 3.22Å; P635-R648 WeakPolarHBondContact O-CG 2.99Å; P635-R648 PolarHBondContact O-NH1 2.82Å; S644-R648 WeakPolarHBondContact O-CB 3.4Å; S644-R648 WeakPolarHBondContact O-CG 3.16Å; S644-R648 PolarHBondContact O-N 2.98Å; R648-R650 VanDerWaalsContact C-N 3.31Å; R648-R650 PolarHBondContact O-N 2.77Å; R648-V651 PolarHBondContact O-N 2.96Å; R648-V651 VanDerWaalsContact O-N 3.12Å; R648-I652 HydrophobicContact CB-CD1 4.42Å; R648-I652 WeakPolarHBondContact O-CB 3.4Å; R648-I652 VanDerWaalsContact O-CG1 3.24Å; R648-I652 WeakPolarHBondContact O-CG1 3.29Å; R648-I652 PolarHBondContact O-N 3.29Å
649A94.2Very high90.7Very high53 Ų5357.7 Ų57.744%0.43829%0.293SS..Hα-helixtrans-58.9-39.6178.500000112.9E645 E646 Y653E645-A649 WeakPolarHBondContact O-CB 3.42Å; E645-A649 PolarHBondContact O-N 3.42Å; E646-A649 PolarHBondContact O-N 3.21Å; A649-Y653 WeakPolarHBondContact O-CB 3.3Å; A649-Y653 PolarHBondContact O-N 3.27Å
650R94.1Very high90.3Very high144 Ų14457.3 Ų57.354%0.54329%0.293SS..Hα-helixtrans-63.5-44.2174.2-72168.6-176.1-176.65.4112.1E646 Q647 R648 N654E646-R650 WeakPolarHBondContact O-CB 3.36Å; E646-R650 VanDerWaalsContact O-CG 3.23Å; E646-R650 WeakPolarHBondContact O-CG 3.41Å; E646-R650 PolarHBondContact O-N 3.49Å; E646-R650 IonicContact OE1-CZ 2.68Å; E646-R650 IonicContact OE1-NE 2.66Å; E646-R650 PolarHBondContact OE1-NE 3.14Å; E646-R650 IonicContact OE1-NH2 3.14Å; E646-R650 PolarHBondContact OE1-NH2 2.74Å; E646-R650 IonicContact OE2-NH2 3.35Å; E646-R650 PolarHBondContact OE2-NH2 3.08Å; Q647-R650 PolarHBondContact O-N 3.44Å; R648-R650 VanDerWaalsContact C-N 3.31Å; R648-R650 PolarHBondContact O-N 2.77Å; R650-N654 VanDerWaalsContact O-CB 3.27Å; R650-N654 WeakPolarHBondContact O-CB 3.06Å; R650-N654 PolarHBondContact O-N 3.27Å; R650-N654 PolarHBondContact O-ND2 3.42Å
651V92.4Very high89.8Confident27 Ų2761.1 Ų61.116%0.16431%0.314CS..Hα-helixtrans-63.2-53.4177.9171.80000110.5S633 L634 Q647 R648 Y653 N654 T655S633-V651 WeakPolarHBondContact O-CG2 3.5Å; L634-V651 HydrophobicContact CB-CG1 4.39Å; L634-V651 HydrophobicContact CD1-CB 4.14Å; L634-V651 HydrophobicContact CD1-CG1 3.97Å; Q647-V651 WeakPolarHBondContact O-CG2 3.47Å; Q647-V651 PolarHBondContact O-N 2.95Å; Q647-V651 VanDerWaalsContact O-N 3.11Å; R648-V651 PolarHBondContact O-N 2.96Å; R648-V651 VanDerWaalsContact O-N 3.12Å; V651-Y653 PolarHBondContact O-N 3.24Å; V651-N654 PolarHBondContact O-N 3.19Å; V651-T655 PolarHBondContact O-N 3.31Å; V651-T655 PolarHBondContact O-OG1 3.01Å; V651-T655 VanDerWaalsContact O-OG1 3.12Å
652I93.6Very high88.9Confident13 Ų1362.8 Ų62.87%0.06733%0.326CS..Hα-helixtrans-54.6-50.3179.1-65.6165.4000110.7D586 L587 A590 L628 L634 R648 L656D586-I652 HydrophobicContact CB-CD1 4.01Å; L587-I652 HydrophobicContact CD2-CD1 3.75Å; L587-I652 HydrophobicContact CD2-CG1 3.92Å; L587-I652 HydrophobicContact CG-CD1 4.48Å; A590-I652 HydrophobicContact CB-CG2 3.82Å; L628-I652 HydrophobicContact CD1-CB 4.49Å; L628-I652 HydrophobicContact CD1-CG1 4.25Å; L628-I652 HydrophobicContact CD1-CG2 4.11Å; L634-I652 HydrophobicContact CD1-CD1 4.16Å; L634-I652 HydrophobicContact CD1-CG1 3.8Å; R648-I652 HydrophobicContact CB-CD1 4.42Å; R648-I652 WeakPolarHBondContact O-CB 3.4Å; R648-I652 VanDerWaalsContact O-CG1 3.24Å; R648-I652 WeakPolarHBondContact O-CG1 3.29Å; R648-I652 PolarHBondContact O-N 3.29Å; I652-L656 HydrophobicContact CG2-CD1 3.78Å; I652-L656 WeakPolarHBondContact O-CB 3.17Å; I652-L656 WeakPolarHBondContact O-CD1 3.48Å; I652-L656 VanDerWaalsContact O-CG 3.23Å; I652-L656 WeakPolarHBondContact O-CG 3.46Å; I652-L656 PolarHBondContact O-N 2.86Å; I652-L656 VanDerWaalsContact O-N 3.13Å
653Y91.9Very high87.9Confident145 Ų14563.3 Ų63.357%0.56932%0.323SS*.Hα-helixtrans-62.4-48.8-179.6-178.3-91000112.4A649 V651 T655 L656 E657A649-Y653 WeakPolarHBondContact O-CB 3.3Å; A649-Y653 PolarHBondContact O-N 3.27Å; V651-Y653 PolarHBondContact O-N 3.24Å; Y653-T655 PolarHBondContact O-N 3.02Å; Y653-L656 PolarHBondContact O-N 2.99Å; Y653-E657 HydrophobicContact CD1-CG 4.33Å; Y653-E657 HydrophobicContact CE1-CG 3.81Å; Y653-E657 HydrophobicContact CE2-CG 4.15Å; Y653-E657 PolarHBondContact O-N 2.96Å
654N89.6Confident86.8Confident96 Ų9665.7 Ų65.751%0.51333%0.326SS..Hα-helixtrans-63.1-42.4-176.6-72.4-11.1000112.2R650 V651 T658R650-N654 VanDerWaalsContact O-CB 3.27Å; R650-N654 WeakPolarHBondContact O-CB 3.06Å; R650-N654 PolarHBondContact O-N 3.27Å; R650-N654 PolarHBondContact O-ND2 3.42Å; V651-N654 PolarHBondContact O-N 3.19Å; N654-T658 WeakPolarHBondContact O-CB 3.38Å; N654-T658 PolarHBondContact O-N 3Å; N654-T658 PolarHBondContact O-OG1 3.24Å
655T87.3Confident85.3Confident27 Ų2770.7 Ų70.717%0.16636%0.357CS..Hα-helixtrans-73-37.3-179.1-45.80000111.9F627 V651 Y653 T658 L659F627-T655 HydrophobicContact CD2-CG2 4.47Å; F627-T655 HydrophobicContact CE2-CG2 3.52Å; F627-T655 HydrophobicContact CZ-CG2 4.08Å; V651-T655 PolarHBondContact O-N 3.31Å; V651-T655 PolarHBondContact O-OG1 3.01Å; V651-T655 VanDerWaalsContact O-OG1 3.12Å; Y653-T655 PolarHBondContact O-N 3.02Å; T655-T658 PolarHBondContact O-N 2.91Å; T655-L659 WeakPolarHBondContact O-CB 3.44Å; T655-L659 PolarHBondContact O-N 2.82Å
656L88.4Confident83.7Confident39 Ų3972.3 Ų72.320%0.20437%0.369CS..Hα-helixtrans-64.2-44.3174.8-73.1172.1000112.5A590 S624 I652 Y653 T658 L659 K660A590-L656 HydrophobicContact CB-CD1 3.94Å; S624-L656 WeakPolarHBondContact O-CD2 3.5Å; I652-L656 HydrophobicContact CG2-CD1 3.78Å; I652-L656 WeakPolarHBondContact O-CB 3.17Å; I652-L656 WeakPolarHBondContact O-CD1 3.48Å; I652-L656 VanDerWaalsContact O-CG 3.23Å; I652-L656 WeakPolarHBondContact O-CG 3.46Å; I652-L656 PolarHBondContact O-N 2.86Å; I652-L656 VanDerWaalsContact O-N 3.13Å; Y653-L656 PolarHBondContact O-N 2.99Å; L656-T658 VanDerWaalsContact C-N 3.33Å; L656-T658 PolarHBondContact O-N 3.47Å; L656-L659 PolarHBondContact O-N 2.92Å; L656-K660 VanDerWaalsContact O-CB 3.3Å; L656-K660 WeakPolarHBondContact O-CB 3.47Å; L656-K660 PolarHBondContact O-N 2.84Å
657E86.7Confident81.9Confident69 Ų6970.8 Ų70.832%0.32238%0.382SS..Hα-helixtrans-65.2-36.7174.3-77.4-68115.700111.6Y653 K660 N661Y653-E657 HydrophobicContact CD1-CG 4.33Å; Y653-E657 HydrophobicContact CE1-CG 3.81Å; Y653-E657 HydrophobicContact CE2-CG 4.15Å; Y653-E657 PolarHBondContact O-N 2.96Å; E657-K660 PolarHBondContact O-N 3.21Å; E657-N661 PolarHBondContact O-N 2.85Å; E657-N661 PolarHBondContact O-ND2 3.41Å
658T83.6Confident80Confident79 Ų7973 Ų7349%0.48539%0.392SS..Hα-helixtrans-63.7-46.4175.7-59.50000111.4N654 T655 L656 K660 N661 S662N654-T658 WeakPolarHBondContact O-CB 3.38Å; N654-T658 PolarHBondContact O-N 3Å; N654-T658 PolarHBondContact O-OG1 3.24Å; T655-T658 PolarHBondContact O-N 2.91Å; L656-T658 VanDerWaalsContact C-N 3.33Å; L656-T658 PolarHBondContact O-N 3.47Å; T658-K660 PolarHBondContact O-N 2.77Å; T658-N661 PolarHBondContact O-N 3.31Å; T658-S662 WeakPolarHBondContact O-CB 3.34Å; T658-S662 PolarHBondContact O-N 3.46Å
659L79.5Confident78Confident4 Ų475.8 Ų75.82%0.02141%0.412CS..Hα-helixtrans-56.6-46.4171.8-91.4160.3000112.4F627 T655 L656 N661 S662 Q663 A670 I674F627-L659 HydrophobicContact CD1-CD1 4.4Å; F627-L659 HydrophobicContact CE1-CD1 3.37Å; F627-L659 HydrophobicContact CE2-CD1 4.17Å; F627-L659 HydrophobicContact CZ-CD1 3.25Å; T655-L659 WeakPolarHBondContact O-CB 3.44Å; T655-L659 PolarHBondContact O-N 2.82Å; L656-L659 PolarHBondContact O-N 2.92Å; L659-N661 VanDerWaalsContact C-N 3.35Å; L659-N661 PolarHBondContact O-N 2.83Å; L659-S662 WeakPolarHBondContact O-CB 3.45Å; L659-S662 PolarHBondContact O-N 2.73Å; L659-Q663 WeakPolarHBondContact O-CG 3.49Å; L659-Q663 PolarHBondContact O-N 2.82Å; L659-A670 HydrophobicContact CD2-CB 4.17Å; L659-I674 HydrophobicContact CD1-CD1 4.15Å; L659-I674 HydrophobicContact CD2-CD1 3.53Å; L659-I674 HydrophobicContact CD2-CG1 4.2Å; L659-I674 HydrophobicContact CG-CD1 3.57Å
660K80.8Confident75.9Confident66 Ų6673.8 Ų73.829%0.28740%0.396SS..Hα-helixtrans-61.9-40.7-179.3-173.4168.6-173.9159.70112.5E597 L656 E657 T658 Q664E597-K660 WeakPolarHBondContact OE1-CE 3.3Å; E597-K660 IonicContact OE1-NZ 3.38Å; E597-K660 PolarHBondContact OE1-NZ 2.88Å; E597-K660 IonicContact OE2-NZ 2.59Å; E597-K660 PolarHBondContact OE2-NZ 3.47Å; L656-K660 VanDerWaalsContact O-CB 3.3Å; L656-K660 WeakPolarHBondContact O-CB 3.47Å; L656-K660 PolarHBondContact O-N 2.84Å; E657-K660 PolarHBondContact O-N 3.21Å; T658-K660 PolarHBondContact O-N 2.77Å; K660-Q664 WeakPolarHBondContact O-CG 3.38Å; K660-Q664 PolarHBondContact O-N 3.36Å; K660-Q664 PolarHBondContact O-NE2 3.25Å
661N80.3Confident74Confident83 Ų8367.4 Ų67.444%0.44437%0.374SS..Hα-helixtrans-71.4-34.8174.8-71.7-58.2000112.3E657 T658 L659 Q664 T665E657-N661 PolarHBondContact O-N 2.85Å; E657-N661 PolarHBondContact O-ND2 3.41Å; T658-N661 PolarHBondContact O-N 3.31Å; L659-N661 VanDerWaalsContact C-N 3.35Å; L659-N661 PolarHBondContact O-N 2.83Å; N661-Q664 PolarHBondContact O-N 3.35Å; N661-T665 WeakPolarHBondContact O-CG2 3.29Å; N661-T665 PolarHBondContact O-N 3.44Å; N661-T665 VanDerWaalsContact O-N 3.16Å; N661-T665 PolarHBondContact O-OG1 3.34Å
662S72.6Confident72.1Confident45 Ų4569 Ų6932%0.31539%0.39SS..Hα-helixtrans-65.9-43.2174.2-175.50000112.5T658 L659 Q664 T665 T666 A670T658-S662 WeakPolarHBondContact O-CB 3.34Å; T658-S662 PolarHBondContact O-N 3.46Å; L659-S662 WeakPolarHBondContact O-CB 3.45Å; L659-S662 PolarHBondContact O-N 2.73Å; S662-Q664 VanDerWaalsContact C-N 3.35Å; S662-Q664 PolarHBondContact O-N 2.68Å; S662-T665 PolarHBondContact O-N 2.9Å; S662-T665 PolarHBondContact O-OG1 3.44Å; S662-T666 WeakPolarHBondContact O-CB 3.29Å; S662-T666 PolarHBondContact O-N 3.07Å; S662-T666 PolarHBondContact O-OG1 3.49Å; S662-A670 WeakPolarHBondContact OG-CB 3.49Å
663Q70.3Confident70.4Confident76 Ų7670.5 Ų70.536%0.35541%0.408SS..Hα-helixtrans-62.1-40.7175.5-70.1179.727.700112.1L659 T665 G667 A670L659-Q663 WeakPolarHBondContact O-CG 3.49Å; L659-Q663 PolarHBondContact O-N 2.82Å; Q663-T665 VanDerWaalsContact C-N 3.33Å; Q663-T665 PolarHBondContact O-N 2.64Å; Q663-G667 PolarHBondContact O-N 3.44Å; Q663-G667 VanDerWaalsContact O-N 3.1Å; Q663-A670 HydrophobicContact CG-CB 3.83Å
664Q68.2Low69Low140 Ų14064.3 Ų64.365%0.65439%0.385SS*.Hα-helixtrans-67.4-29.4177.4-73.8175.850.800113.9K660 N661 S662K660-Q664 WeakPolarHBondContact O-CG 3.38Å; K660-Q664 PolarHBondContact O-N 3.36Å; K660-Q664 PolarHBondContact O-NE2 3.25Å; N661-Q664 PolarHBondContact O-N 3.35Å; S662-Q664 VanDerWaalsContact C-N 3.35Å; S662-Q664 PolarHBondContact O-N 2.68Å
665T62Low67.5Low119 Ų11962.6 Ų62.673%0.7337%0.373SS*.Hα-helixtrans-93-30.8-176.8470000113.7N661 S662 Q663N661-T665 WeakPolarHBondContact O-CG2 3.29Å; N661-T665 PolarHBondContact O-N 3.44Å; N661-T665 VanDerWaalsContact O-N 3.16Å; N661-T665 PolarHBondContact O-OG1 3.34Å; S662-T665 PolarHBondContact O-N 2.9Å; S662-T665 PolarHBondContact O-OG1 3.44Å; Q663-T665 VanDerWaalsContact C-N 3.33Å; Q663-T665 PolarHBondContact O-N 2.64Å
666T59.9Low66.2Low78 Ų7869.9 Ų69.948%0.47940%0.403SS..Hα-helixtrans-97.8-22.3-17861.50000114.2S662 Q668S662-T666 WeakPolarHBondContact O-CB 3.29Å; S662-T666 PolarHBondContact O-N 3.07Å; S662-T666 PolarHBondContact O-OG1 3.49Å; T666-Q668 PolarHBondContact O-N 3.14Å; T666-Q668 VanDerWaalsContact O-N 3.13Å
667G55.5Low65.2Low73 Ų7370.8 Ų70.875%0.75341%0.408SS*.SBendtrans67.92.5-175.900000114.9Q663Q663-G667 PolarHBondContact O-N 3.44Å; Q663-G667 VanDerWaalsContact O-N 3.1Å
668Q54Low64.2Low153 Ų15373.5 Ų73.572%0.71543%0.434SS*.SBendtrans-105.3165.4175.6-65.4-172.3-3.400110.6T666 A670T666-Q668 PolarHBondContact O-N 3.14Å; T666-Q668 VanDerWaalsContact O-N 3.13Å; Q668-A670 VanDerWaalsContact C-N 3.33Å; Q668-A670 PolarHBondContact O-N 3.17Å
669S52.5Low63.5Low62 Ų6274.1 Ų74.143%0.43444%0.442SS..  trans-76.486.8174.9-164.30000109.9A671 A672S669-A671 PolarHBondContact O-N 3.31Å; S669-A672 PolarHBondContact O-N 2.78Å
670A51.4Low62.9Low12 Ų1277 Ų7710%0.09946%0.455CS..THydrogen-bonded Turntrans-53.4-18.1-176.600000114.8L659 S662 Q663 Q668 A672 G673 I674L659-A670 HydrophobicContact CD2-CB 4.17Å; S662-A670 WeakPolarHBondContact OG-CB 3.49Å; Q663-A670 HydrophobicContact CG-CB 3.83Å; Q668-A670 VanDerWaalsContact C-N 3.33Å; Q668-A670 PolarHBondContact O-N 3.17Å; A670-A672 PolarHBondContact O-N 3.13Å; A670-G673 PolarHBondContact O-N 3.25Å; A670-G673 VanDerWaalsContact O-N 3.12Å; A670-I674 PolarHBondContact O-N 3.37Å
671A53.9Low62.5Low9 Ų977 Ų777%0.07446%0.464CS..Hα-helixtrans-41.1-58.4171.200000113.8S623 S669 G673 I674 F675S623-A671 VanDerWaalsContact CB-CB 3.45Å; S669-A671 PolarHBondContact O-N 3.31Å; A671-G673 PolarHBondContact O-N 3.13Å; A671-I674 PolarHBondContact O-N 3.04Å; A671-F675 WeakPolarHBondContact O-CD2 3.49Å; A671-F675 WeakPolarHBondContact O-CE2 3.32Å
672A52.2Low62.1Low62 Ų6277.1 Ų77.151%0.51246%0.461SS..Hα-helixtrans-66.4-29.2-175.400000112.2S669 A670 F676S669-A672 PolarHBondContact O-N 2.78Å; A670-A672 PolarHBondContact O-N 3.13Å; A672-F676 WeakPolarHBondContact O-CD2 3.41Å
673G57.8Low62.3Low43 Ų4379.6 Ų79.644%0.44347%0.471SS..Hα-helixtrans-67.9-35.9179.600000113.4A670 A671 F675 F676 D677A670-G673 PolarHBondContact O-N 3.25Å; A670-G673 VanDerWaalsContact O-N 3.12Å; A671-G673 PolarHBondContact O-N 3.13Å; G673-F675 VanDerWaalsContact C-N 3.32Å; G673-F675 PolarHBondContact O-N 3.2Å; G673-F676 CarbonylContact O-C 3.51Å; G673-F676 PolarHBondContact O-N 2.95Å; G673-F676 VanDerWaalsContact O-N 3.08Å; G673-D677 WeakPolarHBondContact O-CB 3.48Å; G673-D677 PolarHBondContact O-N 3.09Å; G673-D677 VanDerWaalsContact O-N 3.09Å
674I61.8Low62.8Low15 Ų1580.5 Ų80.58%0.07749%0.491CS..Hα-helixtrans-65.8-31.6-176.5-70.6-164.8000112.6L659 A670 A671 F676 D677 H682L659-I674 HydrophobicContact CD1-CD1 4.15Å; L659-I674 HydrophobicContact CD2-CD1 3.53Å; L659-I674 HydrophobicContact CD2-CG1 4.2Å; L659-I674 HydrophobicContact CG-CD1 3.57Å; A670-I674 PolarHBondContact O-N 3.37Å; A671-I674 PolarHBondContact O-N 3.04Å; I674-F676 PolarHBondContact O-N 3.12Å; I674-F676 VanDerWaalsContact O-N 3.12Å; I674-D677 PolarHBondContact O-N 3.39Å; I674-H682 PolarHBondContact O-CE1 2.94Å; I674-H682 PolarHBondContact O-NE2 2.84Å
675F58.2Low63.4Low60 Ų6079.9 Ų79.926%0.26349%0.487SS..THydrogen-bonded Turntrans-65.5-12.2175.4-58.9-85.5000113.9Y626 F627 A671 G673Y626-F675 AromaticContact CD1-CE1 3.6Å; Y626-F675 HydrophobicContact CD1-CE1 3.6Å; Y626-F675 AromaticContact CD1-CZ 3.61Å; Y626-F675 HydrophobicContact CD1-CZ 3.61Å; Y626-F675 AromaticContact CE1-CE1 3.65Å; Y626-F675 HydrophobicContact CE1-CE1 3.65Å; Y626-F675 HydrophobicContact CE1-CZ 4.07Å; F627-F675 HydrophobicContact CB-CD1 4.44Å; F627-F675 HydrophobicContact CB-CE1 3.61Å; F627-F675 HydrophobicContact CB-CZ 3.7Å; A671-F675 WeakPolarHBondContact O-CD2 3.49Å; A671-F675 WeakPolarHBondContact O-CE2 3.32Å; G673-F675 VanDerWaalsContact C-N 3.32Å; G673-F675 PolarHBondContact O-N 3.2Å
676F61.3Low64.5Low180 Ų18078.2 Ų78.279%0.78947%0.473SS*.THydrogen-bonded Turntrans-127.411.6-179.1-50-67.9000112.5A672 G673 I674A672-F676 WeakPolarHBondContact O-CD2 3.41Å; G673-F676 CarbonylContact O-C 3.51Å; G673-F676 PolarHBondContact O-N 2.95Å; G673-F676 VanDerWaalsContact O-N 3.08Å; I674-F676 PolarHBondContact O-N 3.12Å; I674-F676 VanDerWaalsContact O-N 3.12Å
677D66.8Low65.8Low58 Ų5878.6 Ų78.631%0.3148%0.475SS..  trans-89.4109.3-178.2177.4-0.6000110.3G673 I674 S679 H680G673-D677 WeakPolarHBondContact O-CB 3.48Å; G673-D677 PolarHBondContact O-N 3.09Å; G673-D677 VanDerWaalsContact O-N 3.09Å; I674-D677 PolarHBondContact O-N 3.39Å; D677-S679 PolarHBondContact O-N 3.28Å; D677-S679 VanDerWaalsContact OD1-CB 3.31Å; D677-S679 WeakPolarHBondContact OD1-CB 3.3Å; D677-S679 PolarHBondContact OD1-N 2.66Å; D677-S679 PolarHBondContact OD1-OG 2.89Å; D677-S679 PolarHBondContact OD2-OG 3.26Å; D677-H680 PolarHBondContact O-N 3.14Å; D677-H680 IonicContact OD2-CE1 3.64Å; D677-H680 PolarHBondContact OD2-CE1 3.03Å; D677-H680 VanDerWaalsContact OD2-CE1 3.31Å; D677-H680 IonicContact OD2-ND1 3.01Å; D677-H680 PolarHBondContact OD2-ND1 3.21Å
678S66.4Low67.2Low126 Ų12682.1 Ų82.188%0.88147%0.472SS*.THydrogen-bonded Turntrans-66-3.4-179.158.30000115.2H680S678-H680 VanDerWaalsContact C-N 3.33Å
679S67.9Low68.7Low93 Ų9376 Ų7665%0.6544%0.444SS*.THydrogen-bonded Turntrans-79.2-15.3166.873.30000113.6D677D677-S679 PolarHBondContact O-N 3.28Å; D677-S679 VanDerWaalsContact OD1-CB 3.31Å; D677-S679 WeakPolarHBondContact OD1-CB 3.3Å; D677-S679 PolarHBondContact OD1-N 2.66Å; D677-S679 PolarHBondContact OD1-OG 2.89Å; D677-S679 PolarHBondContact OD2-OG 3.26Å
680H68.1Low70.4Confident63 Ų6375.3 Ų75.329%0.29244%0.435SS..SBendtrans-100145.9176.3-67.282.1000111.2D677 S678 H682D677-H680 PolarHBondContact O-N 3.14Å; D677-H680 IonicContact OD2-CE1 3.64Å; D677-H680 PolarHBondContact OD2-CE1 3.03Å; D677-H680 VanDerWaalsContact OD2-CE1 3.31Å; D677-H680 IonicContact OD2-ND1 3.01Å; D677-H680 PolarHBondContact OD2-ND1 3.21Å; S678-H680 VanDerWaalsContact C-N 3.33Å; H680-H682 PolarHBondContact O-CD2 3.17Å
681S72.2Confident72.2Confident67 Ų6776.3 Ų76.347%0.46944%0.44SS..  trans-94.1138.1168.948.10000109.2P632P632-S681 WeakPolarHBondContact CD-O 3.49Å; P632-S681 WeakPolarHBondContact CG-O 3.35Å
682H70.3Confident73.9Confident85 Ų8576.1 Ų76.139%0.39444%0.437SS..  trans-124154.6-179.4-60.9-87.5000109.4I674 H680I674-H682 PolarHBondContact O-CE1 2.94Å; I674-H682 PolarHBondContact O-NE2 2.84Å; H680-H682 PolarHBondContact O-CD2 3.17Å
683L76.7Confident75.7Confident97 Ų9775.3 Ų75.351%0.50842%0.424SS..PPolyproline II helixtrans-70.2164.7162.8-66.4173.9000109.5P632 F685P632-L683 HydrophobicContact CB-CD2 3.93Å; P632-L683 HydrophobicContact CB-CG 4.3Å; L683-F685 PolarHBondContact O-N 2.9Å
684A81.1Confident77Confident96 Ų9673.8 Ų73.879%0.79341%0.406SS*.PPolyproline II helixtrans-63.5129.1165.300000107.9D686A684-D686 PolarHBondContact O-N 2.93Å
685F82.3Confident78.1Confident127 Ų12778.4 Ų78.456%0.55743%0.43SS*.PPolyproline II helixtrans-60.9122.5-177.9168.7-103.5000110.8L683 V687 E689 L690L683-F685 PolarHBondContact O-N 2.9Å; F685-V687 HydrophobicContact CE1-CG2 4.13Å; F685-E689 HydrophobicContact CE2-CB 4.48Å; F685-L690 HydrophobicContact CE2-CD1 3.9Å; F685-L690 HydrophobicContact CE2-CD2 4.35Å; F685-L690 HydrophobicContact CE2-CG 3.75Å; F685-L690 HydrophobicContact CZ-CD1 3.54Å; F685-L690 HydrophobicContact CZ-CG 3.67Å
686D84.7Confident79.3Confident83 Ų8380.2 Ų80.244%0.44445%0.45SS..PPolyproline II helixtrans-98.9137.2173-160.9-35.4000110.1A684 E688 E689A684-D686 PolarHBondContact O-N 2.93Å; D686-E688 PolarHBondContact O-N 3.47Å; D686-E688 PolarHBondContact OD1-N 3.33Å; D686-E689 HydrophobicContact CB-CG 4.14Å; D686-E689 WeakPolarHBondContact O-CB 3.4Å; D686-E689 WeakPolarHBondContact O-CG 3.21Å; D686-E689 PolarHBondContact O-N 3.42Å
687V86.1Confident80.1Confident86 Ų8672.3 Ų72.352%0.52142%0.418SS..G310 helixtrans-67.3-29.7179.1177.80000110.7F685 E689 L690 T691F685-V687 HydrophobicContact CE1-CG2 4.13Å; V687-E689 PolarHBondContact O-N 3.16Å; V687-E689 VanDerWaalsContact O-N 3.16Å; V687-L690 PolarHBondContact O-N 3.46Å; V687-T691 HydrophobicContact CG1-CG2 3.68Å; V687-T691 PolarHBondContact O-N 2.9Å; V687-T691 PolarHBondContact O-OG1 3.18Å; V687-T691 VanDerWaalsContact O-OG1 3.11Å
688E85.3Confident80.6Confident148 Ų14870.7 Ų70.769%0.69241%0.41SS*.G310 helixtrans-59.5-24.3175.8-65.3-172.4-171.800112.6D686 L690D686-E688 PolarHBondContact O-N 3.47Å; D686-E688 PolarHBondContact OD1-N 3.33Å; E688-L690 VanDerWaalsContact C-N 3.25Å; E688-L690 PolarHBondContact O-N 3.27Å
689E85.5Confident81.1Confident24 Ų2468.6 Ų68.611%0.11238%0.383CS..G310 helixtrans-63.2-31.1173.2-56.5-175.5178.200112.7P573 S576 Y626 H630 F685 D686 V687P573-E689 WeakPolarHBondContact CA-O 3.42Å; S576-E689 PolarHBondContact OG-O 2.99Å; Y626-E689 HydrophobicContact CE2-CB 4.41Å; Y626-E689 PolarHBondContact OH-OE2 3.09Å; Y626-E689 VanDerWaalsContact OH-OE2 3.07Å; H630-E689 IonicContact CD2-OE2 3.21Å; H630-E689 VanDerWaalsContact CE1-CG 3.46Å; H630-E689 WeakPolarHBondContact CE1-CG 3.41Å; H630-E689 IonicContact CE1-OE1 3.83Å; H630-E689 IonicContact CG-OE1 2.77Å; H630-E689 VanDerWaalsContact CG-OE1 3.24Å; H630-E689 IonicContact CG-OE2 2.68Å; H630-E689 IonicContact ND1-OE1 3.19Å; H630-E689 PolarHBondContact ND1-OE1 3.06Å; H630-E689 IonicContact ND1-OE2 3.98Å; F685-E689 HydrophobicContact CE2-CB 4.48Å; D686-E689 HydrophobicContact CB-CG 4.14Å; D686-E689 WeakPolarHBondContact O-CB 3.4Å; D686-E689 WeakPolarHBondContact O-CG 3.21Å; D686-E689 PolarHBondContact O-N 3.42Å; V687-E689 PolarHBondContact O-N 3.16Å; V687-E689 VanDerWaalsContact O-N 3.16Å
690L87.9Confident81.8Confident47 Ų4767.4 Ų67.425%0.24637%0.37CS..THydrogen-bonded Turntrans-102.4-28-179.9-56.2-170.4000113.1C571 S572 P573 Y626 F685 V687 E688C571-L690 CarbonylContact C-O 3.51Å; C571-L690 WeakPolarHBondContact CA-O 3.41Å; S572-L690 CarbonylContact C-O 3.55Å; S572-L690 PolarHBondContact N-O 2.73Å; P573-L690 HydrophobicContact CB-CD2 3.66Å; P573-L690 HydrophobicContact CG-CD2 3.88Å; Y626-L690 WeakPolarHBondContact OH-CD2 3.39Å; F685-L690 HydrophobicContact CE2-CD1 3.9Å; F685-L690 HydrophobicContact CE2-CD2 4.35Å; F685-L690 HydrophobicContact CE2-CG 3.75Å; F685-L690 HydrophobicContact CZ-CD1 3.54Å; F685-L690 HydrophobicContact CZ-CG 3.67Å; V687-L690 PolarHBondContact O-N 3.46Å; E688-L690 VanDerWaalsContact C-N 3.25Å; E688-L690 PolarHBondContact O-N 3.27Å
691T89.1Confident82.5Confident33 Ų3367.6 Ų67.620%0.20237%0.374CS..EExtended strand (participates in β ladder)trans-92.1108-174.854.70000112.6L569 V687 D693L569-T691 HydrophobicContact CB-CG2 4.13Å; L569-T691 HydrophobicContact CD1-CG2 4.16Å; V687-T691 HydrophobicContact CG1-CG2 3.68Å; V687-T691 PolarHBondContact O-N 2.9Å; V687-T691 PolarHBondContact O-OG1 3.18Å; V687-T691 VanDerWaalsContact O-OG1 3.11Å; T691-D693 PolarHBondContact O-N 3.14Å
692F91.1Very high83.1Confident5 Ų567.7 Ų67.72%0.02237%0.369CS..EExtended strand (participates in β ladder)trans-76.8107162.7178.7-89.7000109.3L553 L557 I570 L575 L694 A697L553-F692 HydrophobicContact CD1-CE2 4.37Å; L553-F692 HydrophobicContact CD1-CZ 4.06Å; L557-F692 HydrophobicContact CD1-CE1 4.21Å; L557-F692 HydrophobicContact CD1-CZ 4.31Å; L557-F692 HydrophobicContact CD2-CD1 4.39Å; L557-F692 HydrophobicContact CD2-CE1 3.85Å; I570-F692 HydrophobicContact CB-CB 4.25Å; I570-F692 HydrophobicContact CB-CD1 4.33Å; I570-F692 HydrophobicContact CD1-CD1 4.22Å; I570-F692 PolarHBondContact N-O 2.94Å; I570-F692 PolarHBondContact O-N 3.37Å; L575-F692 HydrophobicContact CB-CB 4.11Å; L575-F692 HydrophobicContact CB-CD2 3.52Å; L575-F692 HydrophobicContact CB-CE2 4.05Å; L575-F692 HydrophobicContact CB-CG 3.9Å; L575-F692 WeakPolarHBondContact O-CD2 3.37Å; F692-L694 HydrophobicContact CE1-CB 4.26Å; F692-L694 HydrophobicContact CE1-CD1 3.93Å; F692-L694 HydrophobicContact CZ-CD1 4.48Å; F692-A697 HydrophobicContact CD2-CB 4.3Å; F692-A697 HydrophobicContact CE1-CB 4.21Å; F692-A697 HydrophobicContact CE2-CB 3.53Å; F692-A697 HydrophobicContact CZ-CB 3.47Å; F692-A697 VanDerWaalsContact CZ-CB 3.47Å
693D89.5Confident83.8Confident45 Ų4566.6 Ų66.624%0.24137%0.367CS..  trans-77.2123.1162.9169.131.2000109.6L569 T691 L695 S696 A697L569-D693 HydrophobicContact CD2-CB 3.64Å; T691-D693 PolarHBondContact O-N 3.14Å; D693-L695 VanDerWaalsContact C-N 3.34Å; D693-L695 PolarHBondContact OD1-N 3.45Å; D693-S696 WeakPolarHBondContact OD2-CB 3.37Å; D693-S696 PolarHBondContact OD2-N 2.87Å; D693-S696 PolarHBondContact OD2-OG 3.2Å; D693-A697 WeakPolarHBondContact O-CB 3.46Å; D693-A697 PolarHBondContact O-N 3.47Å
694L85.8Confident84.3Confident12 Ų1264.8 Ų64.86%0.06336%0.359CS..Hα-helixtrans-66.7-36.2177-178.961.1000112.3F327 L557 F692 A697 T698F327-L694 HydrophobicContact CE1-CD1 3.93Å; F327-L694 HydrophobicContact CZ-CD1 3.87Å; F327-L694 HydrophobicContact CZ-CD2 4.33Å; L557-L694 HydrophobicContact CD1-CD1 3.82Å; L557-L694 HydrophobicContact CD2-CD1 3.96Å; F692-L694 HydrophobicContact CE1-CB 4.26Å; F692-L694 HydrophobicContact CE1-CD1 3.93Å; F692-L694 HydrophobicContact CZ-CD1 4.48Å; L694-A697 PolarHBondContact O-N 3.37Å; L694-T698 HydrophobicContact CD1-CG2 3.67Å; L694-T698 HydrophobicContact CG-CG2 4.18Å; L694-T698 WeakPolarHBondContact O-CB 3.48Å; L694-T698 VanDerWaalsContact O-CG2 3.28Å; L694-T698 WeakPolarHBondContact O-CG2 3.38Å; L694-T698 PolarHBondContact O-N 2.87Å; L694-T698 PolarHBondContact O-OG1 3.1Å
695L84.1Confident84.5Confident111 Ų11162.7 Ų62.758%0.58133%0.33SS*.Hα-helixtrans-74.7-44.5-167.9-60.8-179.8000112.1A567 D693 T698A567-L695 HydrophobicContact CB-CD1 4.07Å; A567-L695 HydrophobicContact CB-CD2 4.2Å; A567-L695 HydrophobicContact CB-CG 4.18Å; D693-L695 VanDerWaalsContact C-N 3.34Å; D693-L695 PolarHBondContact OD1-N 3.45Å; L695-T698 PolarHBondContact O-OG1 2.95Å
696S82.5Confident84.7Confident98 Ų9858.1 Ų58.169%0.68531%0.313SS*.Hα-helixtrans-73.8-27.6171.958.80000113.6D693D693-S696 WeakPolarHBondContact OD2-CB 3.37Å; D693-S696 PolarHBondContact OD2-N 2.87Å; D693-S696 PolarHBondContact OD2-OG 3.2Å
697A79.1Confident84.7Confident15 Ų1556.2 Ų56.212%0.12430%0.303CS..Hα-helixtrans-75.2-31.4176.800000113.6Q317 F692 D693 L694Q317-A697 WeakPolarHBondContact CB-O 3.27Å; Q317-A697 WeakPolarHBondContact CG-O 3.35Å; F692-A697 HydrophobicContact CD2-CB 4.3Å; F692-A697 HydrophobicContact CE1-CB 4.21Å; F692-A697 HydrophobicContact CE2-CB 3.53Å; F692-A697 HydrophobicContact CZ-CB 3.47Å; F692-A697 VanDerWaalsContact CZ-CB 3.47Å; D693-A697 WeakPolarHBondContact O-CB 3.46Å; D693-A697 PolarHBondContact O-N 3.47Å; L694-A697 PolarHBondContact O-N 3.37Å
698T77.1Confident84.5Confident23 Ų2353.7 Ų53.714%0.14129%0.285CS..  trans-72.6158.8-178.546.30000114.7P318 L320 F327 L694 L695P318-T698 HydrophobicContact CG-CG2 4.17Å; L320-T698 HydrophobicContact CD1-CG2 4.15Å; L320-T698 WeakPolarHBondContact CD1-OG1 3.44Å; L320-T698 HydrophobicContact CD2-CG2 4.2Å; L320-T698 HydrophobicContact CG-CG2 3.83Å; F327-T698 HydrophobicContact CE1-CG2 3.94Å; L694-T698 HydrophobicContact CD1-CG2 3.67Å; L694-T698 HydrophobicContact CG-CG2 4.18Å; L694-T698 WeakPolarHBondContact O-CB 3.48Å; L694-T698 VanDerWaalsContact O-CG2 3.28Å; L694-T698 WeakPolarHBondContact O-CG2 3.38Å; L694-T698 PolarHBondContact O-N 2.87Å; L694-T698 PolarHBondContact O-OG1 3.1Å; L695-T698 PolarHBondContact O-OG1 2.95Å
699R77.5Confident84.5Confident83 Ų8345.1 Ų45.131%0.31325%0.248SC..  trans-1160177.4-57.4-174.7-79.9167.6-13.8112.5H314 Y315 Q317 P318 E319 L320H314-R699 VanDerWaalsContact CE1-CD 3.41Å; H314-R699 WeakPolarHBondContact CE1-CD 3.48Å; H314-R699 VanDerWaalsContact CE1-CG 3.46Å; H314-R699 WeakPolarHBondContact CE1-CG 3.4Å; H314-R699 WeakPolarHBondContact NE2-CD 3.48Å; H314-R699 WeakPolarHBondContact O-CD 3.46Å; H314-R699 PolarHBondContact O-NE 2.94Å; H314-R699 VanDerWaalsContact O-NE 3.11Å; Y315-R699 VanDerWaalsContact CD1-NH1 3.35Å; Y315-R699 PolarHBondContact O-NH2 3.46Å; Q317-R699 PolarHBondContact O-NE 2.88Å; Q317-R699 PolarHBondContact O-NH2 3.35Å; P318-R699 PolarHBondContact O-N 2.77Å; P318-R699 VanDerWaalsContact O-N 3.15Å; E319-R699 CarbonylContact C-O 3.57Å; E319-R699 WeakPolarHBondContact CA-O 3.46Å; E319-R699 HydrophobicContact CB-CB 4.32Å; E319-R699 HydrophobicContact CG-CB 4.07Å; E319-R699 WeakPolarHBondContact CG-O 3.44Å; L320-R699 PolarHBondContact N-O 3.29Å

Retrieved 699 of 699 residues in 258.5 ms (Link to these results)

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