A0A060X2B4_ONCMY Loading...

Guanine nucleotide binding protein (G protein), beta polypeptide 1b

Guanine nucleotide-binding proteins (G proteins) are involved as a modulator or transducer in various transmembrane signaling systems. The beta and gamma chains are required for the GTPase activity, for replacement of GDP by GTP, and for G protein-effector interaction.

AlphaFold DB (A0A674ESV7), UniProt , Accession A0A060X2B4, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene n/a, Length 340 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
1M67.3Low93.2Very high160 Ų160105.5 Ų105.579%0.78853%0.526SS*.  0124.10-163.3179.7-64.400105.8D5 Q6M1-D5 HydrophobicContact CG-CB 3.65Å; M1-Q6 HydrophobicContact CG-CG 4.16Å; M1-Q6 HydrophobicContact SD-CG 3.89Å
2S91.6Very high93.5Very high66 Ų66105.6 Ų105.646%0.46252%0.523SS..  trans-64.5152.5179.7-176.90000109.7L4 D5 Q6S2-L4 PolarHBondContact O-N 2.94Å; S2-D5 WeakPolarHBondContact CB-OD2 3.41Å; S2-D5 PolarHBondContact N-OD2 2.83Å; S2-D5 VanDerWaalsContact N-OD2 3.13Å; S2-D5 WeakPolarHBondContact O-CB 3.35Å; S2-D5 PolarHBondContact O-N 3.35Å; S2-Q6 PolarHBondContact O-N 2.83Å; S2-Q6 VanDerWaalsContact O-N 3.12Å
3E95.1Very high93.8Very high148 Ų148106.3 Ų106.369%0.69252%0.524SS*.Hα-helixtrans-52.3-37.5171.1-176.7-179.9172.700111D5 Q6 L7E3-D5 VanDerWaalsContact C-N 3.34Å; E3-D5 PolarHBondContact O-N 3.46Å; E3-Q6 PolarHBondContact O-N 3.16Å; E3-L7 WeakPolarHBondContact O-CG 3.4Å; E3-L7 PolarHBondContact O-N 2.85Å
4L95.3Very high94.1Very high92 Ų92104.7 Ų104.748%0.48252%0.518SS..Hα-helixtrans-61.8-39.2174.9-177.165.2000113.1S2 Q6 R8S2-L4 PolarHBondContact O-N 2.94Å; L4-Q6 VanDerWaalsContact C-N 3.35Å; L4-R8 WeakPolarHBondContact O-CB 3.45Å; L4-R8 VanDerWaalsContact O-CG 3.29Å; L4-R8 WeakPolarHBondContact O-CG 3.41Å; L4-R8 PolarHBondContact O-N 3Å
5D95.4Very high94.3Very high71 Ų71105.1 Ų105.138%0.3852%0.516SS..Hα-helixtrans-71.4-35.6-179.6-61.6-35.9000110.7M1 S2 E3 R8 Q9M1-D5 HydrophobicContact CG-CB 3.65Å; S2-D5 WeakPolarHBondContact CB-OD2 3.41Å; S2-D5 PolarHBondContact N-OD2 2.83Å; S2-D5 VanDerWaalsContact N-OD2 3.13Å; S2-D5 WeakPolarHBondContact O-CB 3.35Å; S2-D5 PolarHBondContact O-N 3.35Å; E3-D5 VanDerWaalsContact C-N 3.34Å; E3-D5 PolarHBondContact O-N 3.46Å; D5-R8 PolarHBondContact O-N 3.37Å; D5-Q9 WeakPolarHBondContact O-CB 3.32Å; D5-Q9 PolarHBondContact O-N 3.42Å
6Q96.3Very high94.5Very high108 Ų108101.5 Ų101.551%0.50550%0.504SS..Hα-helixtrans-63.1-49.2174.6-67.2176.1-400110.9M1 S2 E3 L4 R8 Q9 E10M1-Q6 HydrophobicContact CG-CG 4.16Å; M1-Q6 HydrophobicContact SD-CG 3.89Å; S2-Q6 PolarHBondContact O-N 2.83Å; S2-Q6 VanDerWaalsContact O-N 3.12Å; E3-Q6 PolarHBondContact O-N 3.16Å; L4-Q6 VanDerWaalsContact C-N 3.35Å; Q6-R8 VanDerWaalsContact C-N 3.33Å; Q6-R8 PolarHBondContact O-N 3.34Å; Q6-Q9 PolarHBondContact O-N 3.49Å; Q6-E10 WeakPolarHBondContact O-CB 3.35Å; Q6-E10 PolarHBondContact O-N 3.45Å
7L97.3Very high94.7Very high95 Ų95101.6 Ų101.650%0.49750%0.503SS..Hα-helixtrans-62.4-38.4177.6-70.3172.7000112.4E3 A11E3-L7 WeakPolarHBondContact O-CG 3.4Å; E3-L7 PolarHBondContact O-N 2.85Å; L7-A11 WeakPolarHBondContact O-CB 3.5Å; L7-A11 PolarHBondContact O-N 2.98Å
8R95.9Very high94.8Very high156 Ų156100.6 Ų100.659%0.58950%0.499SS*.Hα-helixtrans-63.7-44.8174.4-78.4174.3175.8179.3-2.3111.9L4 D5 Q6 A11 E12L4-R8 WeakPolarHBondContact O-CB 3.45Å; L4-R8 VanDerWaalsContact O-CG 3.29Å; L4-R8 WeakPolarHBondContact O-CG 3.41Å; L4-R8 PolarHBondContact O-N 3Å; D5-R8 PolarHBondContact O-N 3.37Å; Q6-R8 VanDerWaalsContact C-N 3.33Å; Q6-R8 PolarHBondContact O-N 3.34Å; R8-A11 PolarHBondContact O-N 2.98Å; R8-E12 PolarHBondContact O-N 2.87Å
9Q96.5Very high94.9Very high118 Ų118103.5 Ų103.555%0.55150%0.503SS*.Hα-helixtrans-65.3-41.8178.8-172.7174.7400111.4D5 Q6 E12 Q13D5-Q9 WeakPolarHBondContact O-CB 3.32Å; D5-Q9 PolarHBondContact O-N 3.42Å; Q6-Q9 PolarHBondContact O-N 3.49Å; Q9-E12 PolarHBondContact O-N 2.75Å; Q9-Q13 WeakPolarHBondContact O-CB 3.27Å; Q9-Q13 PolarHBondContact O-N 2.77Å
10E97.8Very high95.1Very high105 Ų105103.1 Ų103.149%0.49150%0.503SS..Hα-helixtrans-60.9-45174.7-175.2176.9-172.200111.4Q6 E12 Q13 L14Q6-E10 WeakPolarHBondContact O-CB 3.35Å; Q6-E10 PolarHBondContact O-N 3.45Å; E10-E12 PolarHBondContact O-N 2.79Å; E10-Q13 WeakPolarHBondContact O-CB 3.38Å; E10-Q13 PolarHBondContact O-N 2.75Å; E10-L14 HydrophobicContact CG-CD1 4.22Å; E10-L14 WeakPolarHBondContact O-CG 3.36Å; E10-L14 PolarHBondContact O-N 3.44Å
11A96.3Very high95.2Very high42 Ų42100.9 Ų100.935%0.34750%0.502SS..Hα-helixtrans-60.5-44.2177.200000112.4L7 R8 Q13 L14 K15L7-A11 WeakPolarHBondContact O-CB 3.5Å; L7-A11 PolarHBondContact O-N 2.98Å; R8-A11 PolarHBondContact O-N 2.98Å; A11-Q13 VanDerWaalsContact C-N 3.35Å; A11-L14 PolarHBondContact O-N 3.35Å; A11-K15 VanDerWaalsContact O-CG 3.31Å; A11-K15 WeakPolarHBondContact O-CG 3.48Å; A11-K15 PolarHBondContact O-N 3.32Å
12E96.8Very high96.7Very high106 Ų10695 Ų9550%0.49547%0.471SS..Hα-helixtrans-66.7-36.2176.1-71-53.8129.900112.4R8 Q9 E10 K15 S16R8-E12 PolarHBondContact O-N 2.87Å; Q9-E12 PolarHBondContact O-N 2.75Å; E10-E12 PolarHBondContact O-N 2.79Å; E12-K15 PolarHBondContact O-N 2.89Å; E12-K15 IonicContact OE1-NZ 3.99Å; E12-K15 PolarHBondContact OE1-NZ 2.93Å; E12-S16 PolarHBondContact O-N 2.73Å
13Q98.1Very high96.9Very high115 Ų11599.6 Ų99.654%0.53748%0.483SS..Hα-helixtrans-63.6-46.1174.4-174.7176.74.500111.5Q9 E10 A11 K15 S16 Q17Q9-Q13 WeakPolarHBondContact O-CB 3.27Å; Q9-Q13 PolarHBondContact O-N 2.77Å; E10-Q13 WeakPolarHBondContact O-CB 3.38Å; E10-Q13 PolarHBondContact O-N 2.75Å; A11-Q13 VanDerWaalsContact C-N 3.35Å; Q13-K15 PolarHBondContact O-N 3.15Å; Q13-S16 WeakPolarHBondContact O-CB 3.42Å; Q13-S16 PolarHBondContact O-N 2.76Å; Q13-Q17 WeakPolarHBondContact O-CG 3.37Å; Q13-Q17 PolarHBondContact O-N 3.24Å
14L98.2Very high97Very high84 Ų8496.7 Ų96.744%0.4448%0.484SS..Hα-helixtrans-62.4-41.6176.4-71.2171.3000111.6E10 A11 S16 Q17 I18E10-L14 HydrophobicContact CG-CD1 4.22Å; E10-L14 WeakPolarHBondContact O-CG 3.36Å; E10-L14 PolarHBondContact O-N 3.44Å; A11-L14 PolarHBondContact O-N 3.35Å; L14-S16 VanDerWaalsContact C-N 3.32Å; L14-S16 PolarHBondContact O-N 2.9Å; L14-Q17 PolarHBondContact O-N 2.81Å; L14-I18 WeakPolarHBondContact O-CG1 3.44Å; L14-I18 PolarHBondContact O-N 2.74Å
15K96.4Very high97Very high111 Ų11196.4 Ų96.448%0.48349%0.489SS..Hα-helixtrans-60-41.2173.4-73.2174.6-170.5172.50112.1A11 E12 Q13 I18 R19A11-K15 VanDerWaalsContact O-CG 3.31Å; A11-K15 WeakPolarHBondContact O-CG 3.48Å; A11-K15 PolarHBondContact O-N 3.32Å; E12-K15 PolarHBondContact O-N 2.89Å; E12-K15 IonicContact OE1-NZ 3.99Å; E12-K15 PolarHBondContact OE1-NZ 2.93Å; Q13-K15 PolarHBondContact O-N 3.15Å; K15-I18 PolarHBondContact O-N 3.01Å; K15-R19 WeakPolarHBondContact O-CB 3.38Å; K15-R19 PolarHBondContact O-N 3.05Å
16S97.1Very high97Very high47 Ų4795.7 Ų95.733%0.32949%0.493SS..Hα-helixtrans-63.4-45.5175.9-166.20000111.4E12 Q13 L14 I18 R19 D20E12-S16 PolarHBondContact O-N 2.73Å; Q13-S16 WeakPolarHBondContact O-CB 3.42Å; Q13-S16 PolarHBondContact O-N 2.76Å; L14-S16 VanDerWaalsContact C-N 3.32Å; L14-S16 PolarHBondContact O-N 2.9Å; S16-I18 VanDerWaalsContact C-N 3.31Å; S16-I18 PolarHBondContact O-N 3.21Å; S16-R19 WeakPolarHBondContact O-CB 3.41Å; S16-R19 PolarHBondContact O-N 3.3Å; S16-R19 VanDerWaalsContact O-N 3.14Å; S16-D20 VanDerWaalsContact O-CG 3.29Å; S16-D20 PolarHBondContact O-N 2.87Å
17Q98.2Very high96.9Very high103 Ų10397.8 Ų97.848%0.48151%0.508SS..Hα-helixtrans-58.9-42.9177.3-70.7173.57.700111.9Q13 L14 D20 A21Q13-Q17 WeakPolarHBondContact O-CG 3.37Å; Q13-Q17 PolarHBondContact O-N 3.24Å; L14-Q17 PolarHBondContact O-N 2.81Å; Q17-D20 PolarHBondContact O-N 2.72Å; Q17-A21 WeakPolarHBondContact O-CB 3.24Å; Q17-A21 PolarHBondContact O-N 2.8Å
18I97.8Very high96.9Very high83 Ų8395.4 Ų95.443%0.42650%0.501SS..Hα-helixtrans-62.4-45.2175.5-68.1165.6000110.6L14 K15 S16 D20 A21 R22L14-I18 WeakPolarHBondContact O-CG1 3.44Å; L14-I18 PolarHBondContact O-N 2.74Å; K15-I18 PolarHBondContact O-N 3.01Å; S16-I18 VanDerWaalsContact C-N 3.31Å; S16-I18 PolarHBondContact O-N 3.21Å; I18-D20 VanDerWaalsContact C-N 3.33Å; I18-D20 PolarHBondContact O-N 3.05Å; I18-A21 PolarHBondContact O-N 3.01Å; I18-R22 HydrophobicContact CG2-CG 4.44Å; I18-R22 WeakPolarHBondContact O-CG 3.04Å; I18-R22 PolarHBondContact O-N 2.8Å
19R96.5Very high96.8Very high157 Ų15790.8 Ų90.859%0.59249%0.49SS*.Hα-helixtrans-60.3-44178.1-171.3-173.1-61.9137.80.3111.6K15 S16 R22 K23K15-R19 WeakPolarHBondContact O-CB 3.38Å; K15-R19 PolarHBondContact O-N 3.05Å; S16-R19 WeakPolarHBondContact O-CB 3.41Å; S16-R19 PolarHBondContact O-N 3.3Å; S16-R19 VanDerWaalsContact O-N 3.14Å; R19-R22 PolarHBondContact O-N 3.26Å; R19-K23 WeakPolarHBondContact O-CB 3.44Å; R19-K23 PolarHBondContact O-N 3.42Å
20D97.9Very high96.8Very high94 Ų9486.5 Ų86.550%0.50347%0.471SS..Hα-helixtrans-67.1-39.9179.1-66.2-29.4000111.3S16 Q17 I18 K23 A24S16-D20 VanDerWaalsContact O-CG 3.29Å; S16-D20 PolarHBondContact O-N 2.87Å; Q17-D20 PolarHBondContact O-N 2.72Å; I18-D20 VanDerWaalsContact C-N 3.33Å; I18-D20 PolarHBondContact O-N 3.05Å; D20-K23 PolarHBondContact O-N 2.97Å; D20-A24 WeakPolarHBondContact O-CB 3.18Å; D20-A24 PolarHBondContact O-N 2.5Å
21A98.2Very high96.6Very high57 Ų5784 Ų8447%0.47147%0.466SS..Hα-helixtrans-64-44.1175.200000112.6Q17 I18 A24 C25Q17-A21 WeakPolarHBondContact O-CB 3.24Å; Q17-A21 PolarHBondContact O-N 2.8Å; I18-A21 PolarHBondContact O-N 3.01Å; A21-A24 PolarHBondContact O-N 2.7Å; A21-C25 PolarHBondContact O-N 3.4Å; A21-C25 PolarHBondContact O-SG 3Å
22R97.4Very high96.6Very high38 Ų3887.9 Ų87.914%0.14348%0.476CS..Hα-helixtrans-61.3-46.9174.7-73.5173.6179.8177.8-6.3111.3I18 R19 A24 C25 A26 T221 T223 D258 Q259I18-R22 HydrophobicContact CG2-CG 4.44Å; I18-R22 WeakPolarHBondContact O-CG 3.04Å; I18-R22 PolarHBondContact O-N 2.8Å; R19-R22 PolarHBondContact O-N 3.26Å; R22-A24 VanDerWaalsContact C-N 3.29Å; R22-A24 PolarHBondContact O-N 2.98Å; R22-C25 CarbonylContact O-C 3.52Å; R22-C25 PolarHBondContact O-N 3.34Å; R22-A26 PolarHBondContact O-N 3.06Å; R22-A26 VanDerWaalsContact O-N 3.14Å; R22-T221 PolarHBondContact NH2-O 3.11Å; R22-T223 PolarHBondContact NH1-OG1 3.05Å; R22-D258 WeakPolarHBondContact CD-O 3.28Å; R22-D258 VanDerWaalsContact CZ-O 3.23Å; R22-D258 IonicContact CZ-OD2 3.84Å; R22-D258 VanDerWaalsContact CZ-OD2 3.23Å; R22-D258 PolarHBondContact NE-O 2.54Å; R22-D258 IonicContact NE-OD2 3.31Å; R22-D258 PolarHBondContact NE-OD2 3.05Å; R22-D258 PolarHBondContact NH2-O 2.96Å; R22-D258 IonicContact NH2-OD1 3.55Å; R22-D258 PolarHBondContact NH2-OD1 2.73Å; R22-D258 IonicContact NH2-OD2 3.86Å; R22-D258 PolarHBondContact NH2-OD2 3.35Å; R22-Q259 PolarHBondContact O-NE2 3.21Å; R22-Q259 PolarHBondContact O-OE1 2.7Å
23K96.3Very high96.6Very high161 Ų16188.8 Ų88.870%0.748%0.483SS*.Hα-helixtrans-61.7-36.5177.4-171.5175.5-178.4179.10112.4R19 D20 C25 A26R19-K23 WeakPolarHBondContact O-CB 3.44Å; R19-K23 PolarHBondContact O-N 3.42Å; D20-K23 PolarHBondContact O-N 2.97Å; K23-C25 PolarHBondContact O-N 2.88Å; K23-A26 PolarHBondContact O-N 2.86Å
24A97.3Very high96.5Very high88 Ų8883.6 Ų83.673%0.72746%0.46SS*.Hα-helixtrans-64.9-25.1175.200000113D20 A21 R22D20-A24 WeakPolarHBondContact O-CB 3.18Å; D20-A24 PolarHBondContact O-N 2.5Å; A21-A24 PolarHBondContact O-N 2.7Å; R22-A24 VanDerWaalsContact C-N 3.29Å; R22-A24 PolarHBondContact O-N 2.98Å
25C96.4Very high96.4Very high85 Ų8582.5 Ų82.557%0.57446%0.462SS*.THydrogen-bonded Turntrans-96.2-3.2177.4-56.80000113.7A21 R22 K23 D27A21-C25 PolarHBondContact O-N 3.4Å; A21-C25 PolarHBondContact O-SG 3Å; R22-C25 CarbonylContact O-C 3.52Å; R22-C25 PolarHBondContact O-N 3.34Å; K23-C25 PolarHBondContact O-N 2.88Å; C25-D27 VanDerWaalsContact C-N 3.33Å; C25-D27 PolarHBondContact O-N 2.8Å; C25-D27 VanDerWaalsContact O-N 3.13Å
26A94.1Very high96.4Very high56 Ų5684.9 Ų84.946%0.46348%0.48SS..  trans-87.168.6-179.200000111R22 K23R22-A26 PolarHBondContact O-N 3.06Å; R22-A26 VanDerWaalsContact O-N 3.14Å; K23-A26 PolarHBondContact O-N 2.86Å
27D95.4Very high96.4Very high153 Ų15385.6 Ų85.682%0.81848%0.48SS*.  trans-80.4-32.6-174.764.1-26.1000114.1C25C25-D27 VanDerWaalsContact C-N 3.33Å; C25-D27 PolarHBondContact O-N 2.8Å; C25-D27 VanDerWaalsContact O-N 3.13Å
28A95.6Very high96.3Very high44 Ų4487 Ų8736%0.36449%0.491SS..  trans-146.3165.2177.700000112.1I33A28-I33 HydrophobicContact CB-CD1 4.37Å; A28-I33 HydrophobicContact CB-CG1 4.35Å
29T95.4Very high96.2Very high59 Ų5987.3 Ų87.336%0.36250%0.498SS..  trans-103.1155.1172.667.50000111.9S31 Q32 I33T29-S31 PolarHBondContact O-N 3.34Å; T29-S31 PolarHBondContact OG1-OG 3.21Å; T29-Q32 VanDerWaalsContact N-OE1 3.13Å; T29-Q32 WeakPolarHBondContact O-CB 3.45Å; T29-Q32 PolarHBondContact O-N 2.87Å; T29-Q32 VanDerWaalsContact O-N 3.09Å; T29-Q32 VanDerWaalsContact OG1-CG 3.3Å; T29-Q32 WeakPolarHBondContact OG1-CG 3.37Å; T29-Q32 PolarHBondContact OG1-N 2.89Å; T29-I33 WeakPolarHBondContact O-CG1 3.18Å; T29-I33 PolarHBondContact O-N 2.84Å; T29-I33 VanDerWaalsContact O-N 3.14Å
30L95.8Very high96.2Very high29 Ų2982 Ų8215%0.15248%0.483CS..Hα-helixtrans-58.6-35.6176.1-176.761.6000112.2Q32 I33 T34 L252 M262L30-Q32 VanDerWaalsContact C-N 3.34Å; L30-Q32 PolarHBondContact O-N 2.86Å; L30-I33 PolarHBondContact O-N 2.9Å; L30-T34 HydrophobicContact CD1-CG2 3.78Å; L30-T34 HydrophobicContact CG-CG2 4.2Å; L30-T34 WeakPolarHBondContact O-CB 3.38Å; L30-T34 VanDerWaalsContact O-CG2 3.27Å; L30-T34 WeakPolarHBondContact O-CG2 3.5Å; L30-T34 PolarHBondContact O-N 3.45Å; L30-T34 PolarHBondContact O-OG1 3.13Å; L30-L252 HydrophobicContact CD2-CD2 3.9Å; L30-M262 HydrophobicContact CB-SD 4.21Å; L30-M262 HydrophobicContact CD2-CB 4.11Å
31S93.7Very high96.1Very high53 Ų5379.6 Ų79.637%0.37148%0.48SS..Hα-helixtrans-63.4-36.1176.5560000113.2T29 A35T29-S31 PolarHBondContact O-N 3.34Å; T29-S31 PolarHBondContact OG1-OG 3.21Å; S31-A35 PolarHBondContact O-N 3.28Å
32Q95.3Very high96.1Very high123 Ų12386.6 Ų86.658%0.57549%0.494SS*.Hα-helixtrans-69.3-45.7174.7-71.5167-10.200111.1T29 L30 T34 A35T29-Q32 VanDerWaalsContact N-OE1 3.13Å; T29-Q32 WeakPolarHBondContact O-CB 3.45Å; T29-Q32 PolarHBondContact O-N 2.87Å; T29-Q32 VanDerWaalsContact O-N 3.09Å; T29-Q32 VanDerWaalsContact OG1-CG 3.3Å; T29-Q32 WeakPolarHBondContact OG1-CG 3.37Å; T29-Q32 PolarHBondContact OG1-N 2.89Å; L30-Q32 VanDerWaalsContact C-N 3.34Å; L30-Q32 PolarHBondContact O-N 2.86Å; Q32-T34 VanDerWaalsContact C-N 3.26Å; Q32-T34 PolarHBondContact O-N 3.24Å; Q32-A35 WeakPolarHBondContact O-CB 3.31Å; Q32-A35 PolarHBondContact O-N 2.8Å
33I97.1Very high96.1Very high125 Ų12586.9 Ų86.964%0.64150%0.498SS*.Hα-helixtrans-63.1-35.6-178.7-64171.5000111.2A28 T29 L30A28-I33 HydrophobicContact CB-CD1 4.37Å; A28-I33 HydrophobicContact CB-CG1 4.35Å; T29-I33 WeakPolarHBondContact O-CG1 3.18Å; T29-I33 PolarHBondContact O-N 2.84Å; T29-I33 VanDerWaalsContact O-N 3.14Å; L30-I33 PolarHBondContact O-N 2.9Å
34T96.8Very high96.1Very high6 Ų685.2 Ų85.24%0.03749%0.493CS..THydrogen-bonded Turntrans-96.110.3-175.962.20000113.3L30 Q32 N36 I37 L300 K301L30-T34 HydrophobicContact CD1-CG2 3.78Å; L30-T34 HydrophobicContact CG-CG2 4.2Å; L30-T34 WeakPolarHBondContact O-CB 3.38Å; L30-T34 VanDerWaalsContact O-CG2 3.27Å; L30-T34 WeakPolarHBondContact O-CG2 3.5Å; L30-T34 PolarHBondContact O-N 3.45Å; L30-T34 PolarHBondContact O-OG1 3.13Å; Q32-T34 VanDerWaalsContact C-N 3.26Å; Q32-T34 PolarHBondContact O-N 3.24Å; T34-N36 PolarHBondContact O-N 2.73Å; T34-N36 VanDerWaalsContact O-N 3.12Å; T34-I37 HydrophobicContact CG2-CD1 3.88Å; T34-I37 WeakPolarHBondContact O-CB 3.48Å; T34-I37 PolarHBondContact O-N 2.81Å; T34-L300 HydrophobicContact CG2-CB 3.91Å; T34-L300 HydrophobicContact CG2-CD2 3.99Å; T34-L300 HydrophobicContact CG2-CG 4.37Å; T34-L300 PolarHBondContact OG1-O 2.75Å; T34-K301 WeakPolarHBondContact O-CE 3.46Å; T34-K301 PolarHBondContact O-NZ 2.98Å
35A95.7Very high96.1Very high60 Ų6083.3 Ų83.350%0.49647%0.47SS..THydrogen-bonded Turntrans-53-38.4-176.800000113.1S31 Q32 I37 K301S31-A35 PolarHBondContact O-N 3.28Å; Q32-A35 WeakPolarHBondContact O-CB 3.31Å; Q32-A35 PolarHBondContact O-N 2.8Å; A35-I37 VanDerWaalsContact C-N 3.32Å; A35-I37 PolarHBondContact O-N 2.79Å; A35-K301 PolarHBondContact O-NZ 3.27Å
36N96.8Very high96.2Very high161 Ų16187.3 Ų87.386%0.86147%0.473SS*.THydrogen-bonded Turntrans-82.7-1.8-178-62.7-23.9000114.7T34T34-N36 PolarHBondContact O-N 2.73Å; T34-N36 VanDerWaalsContact O-N 3.12Å
37I96.9Very high96.4Very high63 Ų6387.2 Ų87.232%0.32347%0.467SS..SBendtrans-80.2138.1179-61.2-176.4000109.4T34 A35 L300 K301T34-I37 HydrophobicContact CG2-CD1 3.88Å; T34-I37 WeakPolarHBondContact O-CB 3.48Å; T34-I37 PolarHBondContact O-N 2.81Å; A35-I37 VanDerWaalsContact C-N 3.32Å; A35-I37 PolarHBondContact O-N 2.79Å; I37-L300 HydrophobicContact CD1-CD1 3.71Å; I37-L300 HydrophobicContact CG2-CD1 4.44Å; I37-K301 WeakPolarHBondContact O-CE 3.14Å; I37-K301 PolarHBondContact O-NZ 2.89Å
38D96.5Very high96.5Very high133 Ų13385.5 Ų85.571%0.71145%0.449SS*.PPolyproline II helixtrans-70.5140.7174.9-67.2-40.8000111.4R283D38-R283 PolarHBondContact O-NH2 3.34Å
39P96Very high96.7Very high88 Ų8888.7 Ų88.757%0.57145%0.451SS*.PPolyproline II helixtrans-58.2147.1172.7-21.532.5000111.6G41P39-G41 PolarHBondContact O-N 2.89Å
40V96.1Very high96.8Very high46 Ų4687.4 Ų87.428%0.27944%0.443SS..  trans-63.6-10.7175.8-700000114.5R283 L284 D298 A305V40-R283 HydrophobicContact CG1-CG 3.58Å; V40-L284 HydrophobicContact CG1-CD2 4.25Å; V40-L284 HydrophobicContact CG2-CD2 4.17Å; V40-D298 HydrophobicContact CG2-CB 4.09Å; V40-A305 HydrophobicContact CG2-CB 3.48Å; V40-A305 VanDerWaalsContact CG2-CB 3.48Å
41G96.1Very high96.9Very high43 Ų4386.1 Ų86.144%0.44344%0.437SS..  trans75.1-176.6-171.400000112.5P39 I43P39-G41 PolarHBondContact O-N 2.89Å; G41-I43 PolarHBondContact O-N 3.04Å
42R96.9Very high97.1Very high204 Ų20491 Ų9177%0.7745%0.447SS*.  trans-78.1114.6-177.2-171.8176.9178.5-179.33.9110.7Q44 A305R42-Q44 HydrophobicContact CG-CG 4.16Å; R42-A305 CarbonylContact C-O 3.58Å; R42-A305 WeakPolarHBondContact CA-O 3.42Å
43I97.4Very high97.2Very high44 Ų4486.4 Ų86.423%0.22643%0.432CS..BIsolated β-bridgetrans-82.1120.2175.4-57.7-60.3000109.3G41 M45 L284 A305 G306G41-I43 PolarHBondContact O-N 3.04Å; I43-M45 HydrophobicContact CG2-CG 3.93Å; I43-L284 HydrophobicContact CG1-CD1 4.45Å; I43-L284 HydrophobicContact CG1-CD2 4.38Å; I43-A305 HydrophobicContact CG1-CB 3.94Å; I43-A305 PolarHBondContact N-O 2.93Å; I43-G306 WeakPolarHBondContact O-CA 3.37Å
44Q96.9Very high97.3Very high127 Ų12780.8 Ų80.859%0.59340%0.403SS*.  trans-123.376.9178.3-65.2-174.8-5.200110R42R42-Q44 HydrophobicContact CG-CG 4.16Å
45M97.7Very high97.3Very high48 Ų4887.2 Ų87.224%0.23644%0.437CS..  trans-72.7150.3172.7-61.6176.414200110.3I43 L308 V327 W339I43-M45 HydrophobicContact CG2-CG 3.93Å; M45-L308 HydrophobicContact CB-CD2 3.63Å; M45-L308 HydrophobicContact CG-CD2 4.13Å; M45-L308 HydrophobicContact SD-CD1 4.24Å; M45-L308 HydrophobicContact SD-CD2 3.94Å; M45-V327 HydrophobicContact CE-CG1 4.22Å; M45-V327 HydrophobicContact SD-CG1 3.83Å; M45-W339 HydrophobicContact CB-CB 4.09Å; M45-W339 HydrophobicContact SD-CB 4.37Å
46R98Very high97.4Very high168 Ų16885.9 Ų85.963%0.63443%0.425SS*.  trans-118.6145.5176.3-64.1-175.8-179.7-172.30.2110.1R48 W339 N340R46-R48 PolarHBondContact O-N 3.38Å; R46-W339 WeakPolarHBondContact O-CA 3.39Å; R46-N340 PolarHBondContact N-O 3.32Å; R46-N340 PolarHBondContact O-N 2.85Å
47T98.4Very high97.5Very high55 Ų5582 Ų8234%0.33740%0.401SS..EExtended strand (participates in β ladder)trans-63.6119169.9-490000109.3R49 K337 I338 W339T47-R49 VanDerWaalsContact CG2-O 3.3Å; T47-R49 WeakPolarHBondContact CG2-O 3.49Å; T47-K337 HydrophobicContact CG2-CB 4Å; T47-K337 HydrophobicContact CG2-CD 4.32Å; T47-K337 HydrophobicContact CG2-CG 4.12Å; T47-I338 CarbonylContact C-O 3.49Å; T47-I338 WeakPolarHBondContact CA-O 3.11Å; T47-W339 WeakPolarHBondContact OG1-CH2 3.39Å; T47-W339 WeakPolarHBondContact OG1-CZ3 3.26Å
48R98.3Very high97.6Very high116 Ų11679 Ų7944%0.43839%0.385SS..EExtended strand (participates in β ladder)trans-95.4-30.3175.5-58-52174.8166.10.5112.8R46 I338 N340R46-R48 PolarHBondContact O-N 3.38Å; R48-I338 PolarHBondContact N-O 3.21Å; R48-N340 WeakPolarHBondContact CD-OD1 3.49Å; R48-N340 WeakPolarHBondContact CG-OD1 3.38Å; R48-N340 PolarHBondContact NE-O 3.48Å; R48-N340 VanDerWaalsContact NE-O 3.1Å; R48-N340 PolarHBondContact NE-OD1 3.37Å; R48-N340 PolarHBondContact NH2-O 3.07Å
49R98.3Very high97.7Very high112 Ų11275.5 Ų75.542%0.42336%0.363SS..EExtended strand (participates in β ladder)trans-142.6145.5-179.5-56.9-68.8-174.1-87.5-1110.1T47 Y85 T87 K337 I338T47-R49 VanDerWaalsContact CG2-O 3.3Å; T47-R49 WeakPolarHBondContact CG2-O 3.49Å; R49-Y85 PolarHBondContact NE-O 2.92Å; R49-Y85 VanDerWaalsContact NE-O 3.13Å; R49-Y85 PolarHBondContact NH2-O 3.21Å; R49-T87 HydrophobicContact CB-CG2 4.09Å; R49-T87 HydrophobicContact CG-CG2 4.2Å; R49-K337 WeakPolarHBondContact O-CA 3.23Å; R49-I338 HydrophobicContact CB-CB 4.05Å; R49-I338 HydrophobicContact CB-CD1 4.08Å; R49-I338 HydrophobicContact CB-CG1 4.15Å; R49-I338 HydrophobicContact CG-CD1 4.45Å; R49-I338 PolarHBondContact N-O 2.87Å; R49-I338 PolarHBondContact O-N 2.99Å
50T98.4Very high97.8Very high32 Ų3271.9 Ų71.920%0.19634%0.34CS..EExtended strand (participates in β ladder)trans-122.8112.4169.2-53.60000107.6R52 F335 L336 K337T50-R52 HydrophobicContact CG2-CG 4.18Å; T50-F335 HydrophobicContact CG2-CB 4.32Å; T50-F335 HydrophobicContact CG2-CD1 4.14Å; T50-F335 HydrophobicContact CG2-CG 4.36Å; T50-L336 CarbonylContact C-O 3.56Å; T50-L336 WeakPolarHBondContact CA-O 3.11Å; T50-K337 HydrophobicContact CG2-CG 4.49Å
51L98.4Very high97.9Very high1 Ų170.1 Ų70.11%0.00533%0.329CS..EExtended strand (participates in β ladder)trans-84.4121178.2-49.7-178.4000108.7L70 W82 T87 L336 I338L51-L70 HydrophobicContact CD1-CD1 4.22Å; L51-L70 HydrophobicContact CD1-CD2 4.04Å; L51-W82 HydrophobicContact CB-CD2 4.14Å; L51-W82 HydrophobicContact CB-CE3 3.87Å; L51-W82 HydrophobicContact CB-CH2 4.27Å; L51-W82 HydrophobicContact CB-CZ3 3.93Å; L51-W82 HydrophobicContact CD1-CB 3.91Å; L51-W82 HydrophobicContact CD1-CD2 3.98Å; L51-W82 HydrophobicContact CD1-CE3 4.32Å; L51-W82 HydrophobicContact CD1-CG 3.8Å; L51-W82 HydrophobicContact CD2-CE3 4.39Å; L51-W82 HydrophobicContact CG-CE3 4.42Å; L51-T87 HydrophobicContact CD2-CG2 3.84Å; L51-L336 HydrophobicContact CB-CB 4.08Å; L51-L336 HydrophobicContact CB-CD1 4.43Å; L51-L336 HydrophobicContact CD1-CB 4.08Å; L51-L336 HydrophobicContact CG-CB 4.28Å; L51-L336 PolarHBondContact N-O 3.41Å; L51-L336 PolarHBondContact O-N 3.43Å; L51-I338 HydrophobicContact CD1-CD1 4.32Å; L51-I338 HydrophobicContact CD2-CD1 4.45Å; L51-I338 HydrophobicContact CG-CD1 4.5Å
52R98Very high98Very high157 Ų15770.4 Ų70.459%0.59232%0.319SS*.  trans-117.8131.2-176.9-58.7-172.1174.180.2-3.9110.3T50 W82 K89 F335T50-R52 HydrophobicContact CG2-CG 4.18Å; R52-W82 WeakPolarHBondContact O-CH2 3.33Å; R52-W82 WeakPolarHBondContact O-CZ3 3.24Å; R52-K89 WeakPolarHBondContact O-CE 3.31Å; R52-K89 PolarHBondContact O-NZ 2.92Å; R52-F335 HydrophobicContact CB-CE1 4.4Å; R52-F335 HydrophobicContact CG-CD1 3.85Å; R52-F335 HydrophobicContact CG-CE1 3.76Å
53G96.5Very high98.1Very high26 Ų2661.3 Ų61.327%0.26828%0.284SS..  trans163.1-18.1174.700000116.5
54H98.3Very high98.2Very high7 Ų759.3 Ų59.33%0.03228%0.275CS..  trans-73.3150.6166.9-74.4-63000110.6I58 S72 S74 D76 I80 W82H54-I58 HydrophobicContact CB-CG1 4.22Å; H54-S72 PolarHBondContact NE2-OG 3.13Å; H54-S74 VanDerWaalsContact CE1-CB 3.42Å; H54-S74 WeakPolarHBondContact CE1-CB 3.42Å; H54-S74 WeakPolarHBondContact ND1-CB 3.19Å; H54-D76 WeakPolarHBondContact CA-OD2 3.36Å; H54-D76 IonicContact CG-OD2 3.23Å; H54-D76 IonicContact ND1-OD1 3.81Å; H54-D76 IonicContact ND1-OD2 2.77Å; H54-D76 PolarHBondContact ND1-OD2 3.26Å; H54-I80 VanDerWaalsContact CE1-CD1 3.49Å; H54-I80 WeakPolarHBondContact CE1-CD1 3.36Å; H54-W82 AromaticContact CD2-CZ2 3.99Å
55L97.2Very high98.2Very high141 Ų14156.7 Ų56.774%0.73827%0.268SS*.SBendtrans-110.5-4.2179.5-59.3178.7000112.5D76L55-D76 HydrophobicContact CB-CB 4.25Å; L55-D76 PolarHBondContact N-OD2 3.44Å
56A98.1Very high98.2Very high31 Ų3158.1 Ų58.126%0.25628%0.276SS..SBendtrans-141.8-175.318000000110.7I58 S74 Q75 D76 S334A56-I58 PolarHBondContact O-N 2.83Å; A56-S74 PolarHBondContact O-OG 2.89Å; A56-S74 VanDerWaalsContact O-OG 3.08Å; A56-Q75 HydrophobicContact CB-CB 4.32Å; A56-D76 HydrophobicContact CB-CB 3.87Å; A56-S334 WeakPolarHBondContact O-CA 3.46Å; A56-S334 WeakPolarHBondContact O-CB 3.29Å
57K98.4Very high98.2Very high79 Ų7950.6 Ų50.634%0.34325%0.249SC..  trans-56.3132.4-179.7-59.9177179.4-176.20110.9Y59 S74 Q75 W332K57-Y59 HydrophobicContact CB-CD2 4.34Å; K57-Y59 HydrophobicContact CB-CE2 4Å; K57-S74 VanDerWaalsContact O-CA 3.28Å; K57-S74 WeakPolarHBondContact O-CA 3.33Å; K57-S74 WeakPolarHBondContact O-CB 3.41Å; K57-S74 PolarHBondContact O-OG 3.19Å; K57-Q75 PolarHBondContact O-N 2.84Å; K57-W332 HydrophobicContact CB-CB 4.21Å; K57-W332 HydrophobicContact CB-CG 3.95Å; K57-W332 HydrophobicContact CD-CB 4.28Å; K57-W332 HydrophobicContact CD-CD2 3.8Å; K57-W332 HydrophobicContact CD-CE3 4.14Å; K57-W332 HydrophobicContact CD-CG 3.89Å; K57-W332 HydrophobicContact CG-CB 3.91Å; K57-W332 HydrophobicContact CG-CD2 4.34Å; K57-W332 HydrophobicContact CG-CG 3.89Å
58I98.8Very high98.2Very high0 Ų052.7 Ų52.70%025%0.251CS..EExtended strand (participates in β ladder)trans-85.8136.5169.7-64.2157.7000107.6H54 A56 S316 S331 S334 F335 L336H54-I58 HydrophobicContact CB-CG1 4.22Å; A56-I58 PolarHBondContact O-N 2.83Å; I58-S316 VanDerWaalsContact O-CB 3.28Å; I58-S316 WeakPolarHBondContact O-CB 3.43Å; I58-S316 PolarHBondContact O-OG 2.83Å; I58-S331 WeakPolarHBondContact CB-O 3.28Å; I58-S331 PolarHBondContact N-O 3.03Å; I58-S334 VanDerWaalsContact CD1-C 3.42Å; I58-S334 WeakPolarHBondContact CD1-O 3.46Å; I58-F335 WeakPolarHBondContact CD1-O 3.19Å; I58-L336 HydrophobicContact CD1-CD1 3.44Å; I58-L336 VanDerWaalsContact CD1-CD1 3.44Å; I58-L336 HydrophobicContact CD1-CG 3.88Å; I58-L336 HydrophobicContact CG1-CD1 4.47Å
59Y98.6Very high98.2Very high61 Ų6149 Ų4924%0.23924%0.24CC..EExtended strand (participates in β ladder)trans-108.2-40.1179.1-94-108.2000112.7K57 A73 Q75 W332K57-Y59 HydrophobicContact CB-CD2 4.34Å; K57-Y59 HydrophobicContact CB-CE2 4Å; Y59-A73 PolarHBondContact N-O 2.81Å; Y59-Q75 HydrophobicContact CD2-CG 3.71Å; Y59-Q75 HydrophobicContact CE2-CG 3.6Å; Y59-Q75 PolarHBondContact OH-NE2 2.83Å; Y59-Q75 VanDerWaalsContact OH-NE2 3.09Å; Y59-W332 AromaticContact CE2-NE1 3.69Å; Y59-W332 AromaticContact CZ-NE1 3.94Å
60A98.6Very high98.2Very high11 Ų1143.7 Ų43.79%0.09122%0.22CC..EExtended strand (participates in β ladder)trans-139.9152.9-177.600000111.2S72 A73 M101A60-S72 WeakPolarHBondContact O-CA 3.19Å; A60-A73 PolarHBondContact O-N 3.11Å; A60-M101 WeakPolarHBondContact CB-O 3.38Å
61M98.8Very high98.2Very high9 Ų942.2 Ų42.24%0.04421%0.21CC..EExtended strand (participates in β ladder)trans-142.3154.8166.470.679.455.100109.3W63 L70 V71 C317 A328 L336M61-W63 HydrophobicContact CE-CD2 4.33Å; M61-W63 HydrophobicContact CE-CG 4.28Å; M61-L70 HydrophobicContact CE-CB 4.11Å; M61-L70 HydrophobicContact CE-CD1 3.79Å; M61-L70 HydrophobicContact CE-CG 4.36Å; M61-V71 CarbonylContact C-O 3.56Å; M61-V71 WeakPolarHBondContact CA-O 3.35Å; M61-V71 WeakPolarHBondContact CB-O 3.21Å; M61-C317 HydrophobicContact CG-CB 4.15Å; M61-A328 HydrophobicContact CE-CB 3.49Å; M61-A328 VanDerWaalsContact CE-CB 3.49Å; M61-A328 HydrophobicContact SD-CB 4.31Å; M61-L336 HydrophobicContact CB-CD2 3.89Å; M61-L336 HydrophobicContact CG-CD2 4.31Å
62H98.9Very high98.2Very high49 Ų4942.1 Ų42.123%0.22721%0.21CC..EExtended strand (participates in β ladder)trans-146.4130.7174.5-165.2-114.7000109.7L70 V71 Y105H62-L70 VanDerWaalsContact O-CA 3.32Å; H62-L70 WeakPolarHBondContact O-CA 3.44Å; H62-L70 WeakPolarHBondContact O-CB 3.2Å; H62-V71 HydrophobicContact CB-CG1 3.98Å; H62-V71 PolarHBondContact N-O 2.71Å; H62-V71 PolarHBondContact O-N 3.11Å; H62-Y105 WeakPolarHBondContact ND1-CB 3.21Å; H62-Y105 PolarHBondContact ND1-N 3.22Å; H62-Y105 VanDerWaalsContact ND1-N 3.14Å
63W98.8Very high98.3Very high13 Ų1334.7 Ų34.75%0.04918%0.182CC..EExtended strand (participates in β ladder)trans-69.8147171.2-73.7108.4000110.5M61 L70 G319 T321 A328 I338M61-W63 HydrophobicContact CE-CD2 4.33Å; M61-W63 HydrophobicContact CE-CG 4.28Å; W63-L70 HydrophobicContact CD2-CB 4.07Å; W63-L70 HydrophobicContact CD2-CD2 4.36Å; W63-L70 HydrophobicContact CE3-CB 3.69Å; W63-L70 HydrophobicContact CE3-CD2 3.82Å; W63-L70 HydrophobicContact CE3-CG 4.4Å; W63-L70 HydrophobicContact CH2-CD2 3.54Å; W63-L70 HydrophobicContact CZ2-CD2 4.1Å; W63-L70 HydrophobicContact CZ3-CB 4.14Å; W63-L70 HydrophobicContact CZ3-CD2 3.38Å; W63-L70 HydrophobicContact CZ3-CG 4.38Å; W63-G319 PolarHBondContact NE1-O 3.31Å; W63-T321 HydrophobicContact CD2-CG2 3.66Å; W63-T321 HydrophobicContact CE3-CG2 3.82Å; W63-T321 HydrophobicContact CG-CG2 4.21Å; W63-T321 HydrophobicContact CH2-CG2 3.9Å; W63-T321 HydrophobicContact CZ2-CG2 3.72Å; W63-T321 HydrophobicContact CZ3-CG2 3.94Å; W63-A328 HydrophobicContact CH2-CB 4.45Å; W63-A328 HydrophobicContact CZ2-CB 3.43Å; W63-A328 VanDerWaalsContact CZ2-CB 3.43Å; W63-I338 HydrophobicContact CH2-CD1 4.08Å
64G98.3Very high98.4Very high2 Ų233.4 Ų33.42%0.02117%0.169CC..  trans-77.4159.1160.300000110.6D66 S67 L69G64-D66 PolarHBondContact O-N 3.47Å; G64-S67 PolarHBondContact O-N 2.87Å; G64-S67 VanDerWaalsContact O-N 3.09Å; G64-L69 PolarHBondContact N-O 2.82Å
65T97.6Very high98.3Very high73 Ų7334.9 Ų34.945%0.44818%0.176SC..THydrogen-bonded Turntrans-65.5-17.1179.749.40000113.5S67 P107 D322T65-S67 PolarHBondContact O-N 2.94Å; T65-P107 HydrophobicContact CG2-CB 4.14Å; T65-P107 PolarHBondContact OG1-O 2.93Å; T65-D322 WeakPolarHBondContact CA-OD2 3.31Å
66D97.6Very high98.2Very high78 Ų7830 Ų3042%0.41715%0.151SC..THydrogen-bonded Turntrans-74.9-2174.473.9-14.7000113.6G64 R68 L69G64-D66 PolarHBondContact O-N 3.47Å; D66-R68 PolarHBondContact O-N 3.24Å; D66-R68 PolarHBondContact OD1-N 3.4Å; D66-L69 PolarHBondContact OD1-N 3.49Å; D66-L69 VanDerWaalsContact OD2-CG 3.31Å; D66-L69 WeakPolarHBondContact OD2-CG 3.46Å; D66-L69 PolarHBondContact OD2-N 2.59Å
67S98.1Very high98.2Very high10 Ų1029 Ų297%0.0714%0.144CC..SBendtrans56.321.8-178.3-61.60000113.8G64 T65 D322 D323G64-S67 PolarHBondContact O-N 2.87Å; G64-S67 VanDerWaalsContact O-N 3.09Å; T65-S67 PolarHBondContact O-N 2.94Å; S67-D322 PolarHBondContact OG-N 3.02Å; S67-D323 VanDerWaalsContact CB-CG 3.48Å; S67-D323 PolarHBondContact OG-N 2.66Å
68R98Very high98.1Very high99 Ų9929 Ų2937%0.37414%0.144SC..SBendtrans-132.2-52.7-176.6177.1-178.9175.5-176.7-3.1111.7D66 D83 S84 Y85D66-R68 PolarHBondContact O-N 3.24Å; D66-R68 PolarHBondContact OD1-N 3.4Å; R68-D83 WeakPolarHBondContact CG-OD1 3.42Å; R68-D83 IonicContact CZ-OD1 3.11Å; R68-D83 IonicContact CZ-OD2 3.11Å; R68-D83 IonicContact NE-OD1 2.71Å; R68-D83 PolarHBondContact NE-OD1 3.12Å; R68-D83 IonicContact NE-OD2 2.98Å; R68-D83 PolarHBondContact NE-OD2 2.95Å; R68-D83 IonicContact NH2-OD1 3.95Å; R68-D83 IonicContact NH2-OD2 3.32Å; R68-D83 PolarHBondContact NH2-OD2 3.26Å; R68-S84 WeakPolarHBondContact CA-OG 3.45Å; R68-S84 VanDerWaalsContact O-CB 3.23Å; R68-S84 WeakPolarHBondContact O-CB 3.29Å; R68-S84 PolarHBondContact O-N 3.45Å; R68-S84 PolarHBondContact O-OG 3.01Å; R68-Y85 HydrophobicContact CG-CD1 4.19Å; R68-Y85 HydrophobicContact CG-CD2 4.47Å; R68-Y85 HydrophobicContact CG-CE1 4.37Å; R68-Y85 HydrophobicContact CG-CG 4.25Å
69L98.5Very high98.1Very high39 Ų3929 Ų2920%0.20414%0.144CC..EExtended strand (participates in β ladder)trans-78145.4176.3-64.8178.3000109.5G64 D66 W82 D83 V90G64-L69 PolarHBondContact N-O 2.82Å; D66-L69 PolarHBondContact OD1-N 3.49Å; D66-L69 VanDerWaalsContact OD2-CG 3.31Å; D66-L69 WeakPolarHBondContact OD2-CG 3.46Å; D66-L69 PolarHBondContact OD2-N 2.59Å; L69-W82 VanDerWaalsContact CA-O 3.31Å; L69-W82 WeakPolarHBondContact CA-O 3.29Å; L69-W82 WeakPolarHBondContact CD2-O 3.33Å; L69-D83 HydrophobicContact CD2-CB 4.2Å; L69-V90 HydrophobicContact CD2-CG2 3.91Å
70L98.7Very high98.1Very high0 Ų026.2 Ų26.20%013%0.133CC..EExtended strand (participates in β ladder)trans-146150.8171.168.3106.6000110L51 M61 H62 W63 I81 W82 L336 I338L51-L70 HydrophobicContact CD1-CD1 4.22Å; L51-L70 HydrophobicContact CD1-CD2 4.04Å; M61-L70 HydrophobicContact CE-CB 4.11Å; M61-L70 HydrophobicContact CE-CD1 3.79Å; M61-L70 HydrophobicContact CE-CG 4.36Å; H62-L70 VanDerWaalsContact O-CA 3.32Å; H62-L70 WeakPolarHBondContact O-CA 3.44Å; H62-L70 WeakPolarHBondContact O-CB 3.2Å; W63-L70 HydrophobicContact CD2-CB 4.07Å; W63-L70 HydrophobicContact CD2-CD2 4.36Å; W63-L70 HydrophobicContact CE3-CB 3.69Å; W63-L70 HydrophobicContact CE3-CD2 3.82Å; W63-L70 HydrophobicContact CE3-CG 4.4Å; W63-L70 HydrophobicContact CH2-CD2 3.54Å; W63-L70 HydrophobicContact CZ2-CD2 4.1Å; W63-L70 HydrophobicContact CZ3-CB 4.14Å; W63-L70 HydrophobicContact CZ3-CD2 3.38Å; W63-L70 HydrophobicContact CZ3-CG 4.38Å; L70-I81 CarbonylContact O-C 3.57Å; L70-I81 WeakPolarHBondContact O-CA 3.24Å; L70-W82 HydrophobicContact CD1-CB 4.48Å; L70-W82 HydrophobicContact CD1-CG 4.33Å; L70-W82 HydrophobicContact CG-CB 4.17Å; L70-W82 PolarHBondContact N-O 3.11Å; L70-W82 VanDerWaalsContact N-O 3.14Å; L70-W82 PolarHBondContact O-N 2.95Å; L70-L336 HydrophobicContact CD1-CD2 3.79Å; L70-I338 HydrophobicContact CD2-CD1 4.44Å
71V98.8Very high98.1Very high0 Ų025.8 Ų25.80%013%0.129CC..EExtended strand (participates in β ladder)trans-105.6144.5172.862.80000109.8M61 H62 L79 I80 I81 C103 Y105 V112M61-V71 CarbonylContact C-O 3.56Å; M61-V71 WeakPolarHBondContact CA-O 3.35Å; M61-V71 WeakPolarHBondContact CB-O 3.21Å; H62-V71 HydrophobicContact CB-CG1 3.98Å; H62-V71 PolarHBondContact N-O 2.71Å; H62-V71 PolarHBondContact O-N 3.11Å; V71-L79 HydrophobicContact CG2-CD1 3.53Å; V71-L79 HydrophobicContact CG2-CD2 3.98Å; V71-L79 HydrophobicContact CG2-CG 3.49Å; V71-L79 VanDerWaalsContact CG2-CG 3.49Å; V71-I80 CarbonylContact C-O 3.55Å; V71-I80 WeakPolarHBondContact CA-O 3.21Å; V71-I81 HydrophobicContact CB-CG1 4.29Å; V71-I81 HydrophobicContact CG2-CG1 4.15Å; V71-C103 HydrophobicContact CG1-CB 4.31Å; V71-C103 HydrophobicContact CG2-CB 4.45Å; V71-Y105 HydrophobicContact CB-CD2 3.95Å; V71-Y105 HydrophobicContact CG1-CD2 3.91Å; V71-V112 HydrophobicContact CB-CG1 4.25Å; V71-V112 HydrophobicContact CG1-CG1 4.4Å; V71-V112 HydrophobicContact CG2-CG1 4.27Å
72S98.8Very high98Very high0 Ų025.4 Ų25.40%013%0.127CC..EExtended strand (participates in β ladder)trans-134145170.664.10000111.6H54 A60 L79 I80 W82H54-S72 PolarHBondContact NE2-OG 3.13Å; A60-S72 WeakPolarHBondContact O-CA 3.19Å; S72-L79 WeakPolarHBondContact O-CA 3.37Å; S72-I80 PolarHBondContact N-O 2.94Å; S72-I80 PolarHBondContact O-N 3.08Å; S72-W82 PolarHBondContact OG-NE1 3.34Å
73A98.6Very high98Very high0 Ų023.7 Ų23.70%012%0.119CC..EExtended strand (participates in β ladder)trans-118.6132-178.500000110.9Y59 A60 L79 V100 C103Y59-A73 PolarHBondContact N-O 2.81Å; A60-A73 PolarHBondContact O-N 3.11Å; A73-L79 HydrophobicContact CB-CD1 3.76Å; A73-V100 HydrophobicContact CB-CB 4.38Å; A73-V100 HydrophobicContact CB-CG1 3.75Å; A73-V100 HydrophobicContact CB-CG2 3.69Å; A73-C103 HydrophobicContact CB-CB 3.91Å
74S98.4Very high98Very high0 Ų023.3 Ų23.30%012%0.119CC..EExtended strand (participates in β ladder)trans-133.4154.4-178177.70000112.6H54 A56 K57 D76 G77 K78 V100H54-S74 VanDerWaalsContact CE1-CB 3.42Å; H54-S74 WeakPolarHBondContact CE1-CB 3.42Å; H54-S74 WeakPolarHBondContact ND1-CB 3.19Å; A56-S74 PolarHBondContact O-OG 2.89Å; A56-S74 VanDerWaalsContact O-OG 3.08Å; K57-S74 VanDerWaalsContact O-CA 3.28Å; K57-S74 WeakPolarHBondContact O-CA 3.33Å; K57-S74 WeakPolarHBondContact O-CB 3.41Å; K57-S74 PolarHBondContact O-OG 3.19Å; S74-D76 VanDerWaalsContact CB-OD1 3.3Å; S74-D76 WeakPolarHBondContact CB-OD1 3.46Å; S74-D76 PolarHBondContact O-N 3.48Å; S74-D76 VanDerWaalsContact O-N 3.09Å; S74-D76 PolarHBondContact OG-N 2.8Å; S74-D76 PolarHBondContact OG-OD1 2.77Å; S74-G77 PolarHBondContact O-N 2.92Å; S74-G77 VanDerWaalsContact O-N 3.11Å; S74-K78 PolarHBondContact N-O 2.89Å; S74-K78 VanDerWaalsContact N-O 3.16Å; S74-V100 WeakPolarHBondContact O-CG1 3.24Å
75Q97.1Very high97.9Very high37 Ų3729.6 Ų29.617%0.17314%0.143CC..THydrogen-bonded Turntrans-68-1.2176.9-71.6-171.8-26.900114.9A56 K57 Y59 G77 S98 W99A56-Q75 HydrophobicContact CB-CB 4.32Å; K57-Q75 PolarHBondContact O-N 2.84Å; Y59-Q75 HydrophobicContact CD2-CG 3.71Å; Y59-Q75 HydrophobicContact CE2-CG 3.6Å; Y59-Q75 PolarHBondContact OH-NE2 2.83Å; Y59-Q75 VanDerWaalsContact OH-NE2 3.09Å; Q75-G77 PolarHBondContact O-N 3.4Å; Q75-S98 CarbonylContact C-O 3.55Å; Q75-S98 VanDerWaalsContact CA-O 3.23Å; Q75-S98 WeakPolarHBondContact CA-O 3.13Å; Q75-W99 VanDerWaalsContact NE2-CE3 3.26Å
76D95.6Very high97.9Very high40 Ų4029 Ų2921%0.21414%0.139CC..THydrogen-bonded Turntrans-75.72.9167.465.26.5000112.6H54 L55 A56 S74 K78H54-D76 WeakPolarHBondContact CA-OD2 3.36Å; H54-D76 IonicContact CG-OD2 3.23Å; H54-D76 IonicContact ND1-OD1 3.81Å; H54-D76 IonicContact ND1-OD2 2.77Å; H54-D76 PolarHBondContact ND1-OD2 3.26Å; L55-D76 HydrophobicContact CB-CB 4.25Å; L55-D76 PolarHBondContact N-OD2 3.44Å; A56-D76 HydrophobicContact CB-CB 3.87Å; S74-D76 VanDerWaalsContact CB-OD1 3.3Å; S74-D76 WeakPolarHBondContact CB-OD1 3.46Å; S74-D76 PolarHBondContact O-N 3.48Å; S74-D76 VanDerWaalsContact O-N 3.09Å; S74-D76 PolarHBondContact OG-N 2.8Å; S74-D76 PolarHBondContact OG-OD1 2.77Å; D76-K78 VanDerWaalsContact OD1-CB 3.24Å; D76-K78 WeakPolarHBondContact OD1-CB 3.39Å; D76-K78 PolarHBondContact OD1-N 3.43Å
77G96.4Very high97.9Very high10 Ų1028 Ų2810%0.10314%0.136CC..THydrogen-bonded Turntrans73.828.8-177.800000112.7S74 Q75 L95S74-G77 PolarHBondContact O-N 2.92Å; S74-G77 VanDerWaalsContact O-N 3.11Å; Q75-G77 PolarHBondContact O-N 3.4Å; G77-L95 WeakPolarHBondContact O-CB 3.34Å; G77-L95 PolarHBondContact O-N 3.42Å
78K97.4Very high97.9Very high79 Ų7932.3 Ų32.334%0.34316%0.158SC..EExtended strand (participates in β ladder)trans-120.6140.6176.5-58.5-173.1179.9179.70112.5S74 D76 I80 I93S74-K78 PolarHBondContact N-O 2.89Å; S74-K78 VanDerWaalsContact N-O 3.16Å; D76-K78 VanDerWaalsContact OD1-CB 3.24Å; D76-K78 WeakPolarHBondContact OD1-CB 3.39Å; D76-K78 PolarHBondContact OD1-N 3.43Å; K78-I80 HydrophobicContact CB-CG1 4.22Å; K78-I93 WeakPolarHBondContact CA-O 3.25Å
79L97.9Very high97.9Very high0 Ų032.4 Ų32.40%016%0.161CC..EExtended strand (participates in β ladder)trans-108.9113.9163.4-166.175.9000107.9V71 S72 A73 I93 L95 C103 V112 C114 Y124V71-L79 HydrophobicContact CG2-CD1 3.53Å; V71-L79 HydrophobicContact CG2-CD2 3.98Å; V71-L79 HydrophobicContact CG2-CG 3.49Å; V71-L79 VanDerWaalsContact CG2-CG 3.49Å; S72-L79 WeakPolarHBondContact O-CA 3.37Å; A73-L79 HydrophobicContact CB-CD1 3.76Å; L79-I93 HydrophobicContact CB-CB 4.22Å; L79-I93 HydrophobicContact CD2-CD1 4.15Å; L79-I93 PolarHBondContact N-O 3.5Å; L79-I93 PolarHBondContact O-N 2.98Å; L79-L95 HydrophobicContact CB-CD1 4.46Å; L79-L95 HydrophobicContact CB-CD2 3.99Å; L79-L95 HydrophobicContact CB-CG 4.37Å; L79-C103 HydrophobicContact CD1-CB 3.58Å; L79-V112 HydrophobicContact CD2-CB 4.15Å; L79-V112 HydrophobicContact CD2-CG2 3.6Å; L79-C114 HydrophobicContact CD1-CB 4.08Å; L79-C114 HydrophobicContact CD2-CB 4.36Å; L79-Y124 HydrophobicContact CD2-CD2 4.36Å
80I98.4Very high97.7Very high2 Ų233.9 Ų33.91%0.0117%0.172CC..EExtended strand (participates in β ladder)trans-110132.3-177.3-56.5178.6000109.3H54 V71 S72 K78 W82 K89 H91 A92H54-I80 VanDerWaalsContact CE1-CD1 3.49Å; H54-I80 WeakPolarHBondContact CE1-CD1 3.36Å; V71-I80 CarbonylContact C-O 3.55Å; V71-I80 WeakPolarHBondContact CA-O 3.21Å; S72-I80 PolarHBondContact N-O 2.94Å; S72-I80 PolarHBondContact O-N 3.08Å; K78-I80 HydrophobicContact CB-CG1 4.22Å; I80-W82 HydrophobicContact CB-CZ2 3.78Å; I80-W82 HydrophobicContact CD1-CH2 4.15Å; I80-W82 HydrophobicContact CD1-CZ2 3.74Å; I80-W82 HydrophobicContact CG1-CZ2 4.35Å; I80-W82 HydrophobicContact CG2-CD2 3.7Å; I80-W82 HydrophobicContact CG2-CE3 4.23Å; I80-W82 HydrophobicContact CG2-CG 4.21Å; I80-W82 HydrophobicContact CG2-CH2 4.04Å; I80-W82 HydrophobicContact CG2-CZ2 3.47Å; I80-W82 VanDerWaalsContact CG2-CZ2 3.47Å; I80-W82 HydrophobicContact CG2-CZ3 4.39Å; I80-W82 PolarHBondContact O-NE1 2.97Å; I80-K89 HydrophobicContact CG2-CB 4.17Å; I80-K89 HydrophobicContact CG2-CD 4.18Å; I80-K89 HydrophobicContact CG2-CG 3.91Å; I80-H91 WeakPolarHBondContact CA-O 3.45Å; I80-H91 WeakPolarHBondContact CG2-O 3.42Å; I80-A92 HydrophobicContact CG1-CB 4.42Å
81I98.4Very high97.6Very high1 Ų136.4 Ų36.41%0.00518%0.183CC..EExtended strand (participates in β ladder)trans-102.7126.4171-60175.2000108.1L70 V71 K89 V90 H91 Y105 V112 L126L70-I81 CarbonylContact O-C 3.57Å; L70-I81 WeakPolarHBondContact O-CA 3.24Å; V71-I81 HydrophobicContact CB-CG1 4.29Å; V71-I81 HydrophobicContact CG2-CG1 4.15Å; I81-K89 CarbonylContact O-C 3.53Å; I81-V90 HydrophobicContact CG2-CB 4.17Å; I81-V90 PolarHBondContact O-N 2.97Å; I81-H91 HydrophobicContact CB-CB 4.21Å; I81-H91 HydrophobicContact CD1-CB 4.2Å; I81-H91 HydrophobicContact CG1-CB 4.4Å; I81-H91 PolarHBondContact N-O 3.22Å; I81-H91 PolarHBondContact O-N 2.95Å; I81-Y105 HydrophobicContact CD1-CE2 4.28Å; I81-Y105 HydrophobicContact CG2-CE2 4.19Å; I81-V112 HydrophobicContact CD1-CG1 3.97Å; I81-V112 HydrophobicContact CD1-CG2 4.37Å; I81-L126 HydrophobicContact CD1-CD1 3.42Å; I81-L126 VanDerWaalsContact CD1-CD1 3.42Å; I81-L126 HydrophobicContact CD1-CD2 3.38Å; I81-L126 HydrophobicContact CD1-CG 4.03Å
82W98.6Very high97.4Very high1 Ų139.4 Ų39.40%0.00421%0.208CC..EExtended strand (participates in β ladder)trans-114.7147.6-174.4-48.582.9000110.7L51 R52 H54 L69 L70 S72 I80 N88 K89 L336L51-W82 HydrophobicContact CB-CD2 4.14Å; L51-W82 HydrophobicContact CB-CE3 3.87Å; L51-W82 HydrophobicContact CB-CH2 4.27Å; L51-W82 HydrophobicContact CB-CZ3 3.93Å; L51-W82 HydrophobicContact CD1-CB 3.91Å; L51-W82 HydrophobicContact CD1-CD2 3.98Å; L51-W82 HydrophobicContact CD1-CE3 4.32Å; L51-W82 HydrophobicContact CD1-CG 3.8Å; L51-W82 HydrophobicContact CD2-CE3 4.39Å; L51-W82 HydrophobicContact CG-CE3 4.42Å; R52-W82 WeakPolarHBondContact O-CH2 3.33Å; R52-W82 WeakPolarHBondContact O-CZ3 3.24Å; H54-W82 AromaticContact CD2-CZ2 3.99Å; L69-W82 VanDerWaalsContact CA-O 3.31Å; L69-W82 WeakPolarHBondContact CA-O 3.29Å; L69-W82 WeakPolarHBondContact CD2-O 3.33Å; L70-W82 HydrophobicContact CD1-CB 4.48Å; L70-W82 HydrophobicContact CD1-CG 4.33Å; L70-W82 HydrophobicContact CG-CB 4.17Å; L70-W82 PolarHBondContact N-O 3.11Å; L70-W82 VanDerWaalsContact N-O 3.14Å; L70-W82 PolarHBondContact O-N 2.95Å; S72-W82 PolarHBondContact OG-NE1 3.34Å; I80-W82 HydrophobicContact CB-CZ2 3.78Å; I80-W82 HydrophobicContact CD1-CH2 4.15Å; I80-W82 HydrophobicContact CD1-CZ2 3.74Å; I80-W82 HydrophobicContact CG1-CZ2 4.35Å; I80-W82 HydrophobicContact CG2-CD2 3.7Å; I80-W82 HydrophobicContact CG2-CE3 4.23Å; I80-W82 HydrophobicContact CG2-CG 4.21Å; I80-W82 HydrophobicContact CG2-CH2 4.04Å; I80-W82 HydrophobicContact CG2-CZ2 3.47Å; I80-W82 VanDerWaalsContact CG2-CZ2 3.47Å; I80-W82 HydrophobicContact CG2-CZ3 4.39Å; I80-W82 PolarHBondContact O-NE1 2.97Å; W82-N88 WeakPolarHBondContact CA-O 3.23Å; W82-K89 HydrophobicContact CE3-CG 3.79Å; W82-K89 HydrophobicContact CH2-CD 4.36Å; W82-K89 HydrophobicContact CH2-CG 4.18Å; W82-K89 HydrophobicContact CZ3-CD 4.16Å; W82-K89 HydrophobicContact CZ3-CG 3.57Å; W82-L336 HydrophobicContact CZ2-CD1 4.3Å
83D98.4Very high97.3Very high13 Ų1339.7 Ų39.77%0.0721%0.21CC..EExtended strand (participates in β ladder)trans-93.5109.9158.1174.93.5000108.6R68 L69 Y85 T86 T87 N88 V90R68-D83 WeakPolarHBondContact CG-OD1 3.42Å; R68-D83 IonicContact CZ-OD1 3.11Å; R68-D83 IonicContact CZ-OD2 3.11Å; R68-D83 IonicContact NE-OD1 2.71Å; R68-D83 PolarHBondContact NE-OD1 3.12Å; R68-D83 IonicContact NE-OD2 2.98Å; R68-D83 PolarHBondContact NE-OD2 2.95Å; R68-D83 IonicContact NH2-OD1 3.95Å; R68-D83 IonicContact NH2-OD2 3.32Å; R68-D83 PolarHBondContact NH2-OD2 3.26Å; L69-D83 HydrophobicContact CD2-CB 4.2Å; D83-Y85 PolarHBondContact O-N 3.08Å; D83-Y85 PolarHBondContact OD1-N 3.42Å; D83-T86 WeakPolarHBondContact CB-OG1 3.49Å; D83-T86 PolarHBondContact O-N 2.89Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.47Å; D83-T86 PolarHBondContact OD2-OG1 2.96Å; D83-T87 VanDerWaalsContact O-CA 3.27Å; D83-T87 WeakPolarHBondContact O-CA 3.16Å; D83-T87 PolarHBondContact O-N 3.44Å; D83-N88 PolarHBondContact N-O 3.39Å; D83-V90 HydrophobicContact CB-CG2 4.17Å
84S97.9Very high97.2Very high5 Ų544.8 Ų44.84%0.03524%0.243CC..THydrogen-bonded Turntrans-59.5-30.3-17855.70000113.8R68R68-S84 WeakPolarHBondContact CA-OG 3.45Å; R68-S84 VanDerWaalsContact O-CB 3.23Å; R68-S84 WeakPolarHBondContact O-CB 3.29Å; R68-S84 PolarHBondContact O-N 3.45Å; R68-S84 PolarHBondContact O-OG 3.01Å
85Y97.3Very high97Very high135 Ų13546 Ų4653%0.52925%0.249SC..THydrogen-bonded Turntrans-75.1-44.5-173.8-73.912.1000111.1R49 R68 D83R49-Y85 PolarHBondContact NE-O 2.92Å; R49-Y85 VanDerWaalsContact NE-O 3.13Å; R49-Y85 PolarHBondContact NH2-O 3.21Å; R68-Y85 HydrophobicContact CG-CD1 4.19Å; R68-Y85 HydrophobicContact CG-CD2 4.47Å; R68-Y85 HydrophobicContact CG-CE1 4.37Å; R68-Y85 HydrophobicContact CG-CG 4.25Å; D83-Y85 PolarHBondContact O-N 3.08Å; D83-Y85 PolarHBondContact OD1-N 3.42Å
86T97.8Very high96.7Very high60 Ų6053.7 Ų53.737%0.36828%0.276SS..THydrogen-bonded Turntrans-97.3-12.7-175640000113.4D83 N88D83-T86 WeakPolarHBondContact CB-OG1 3.49Å; D83-T86 PolarHBondContact O-N 2.89Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.47Å; D83-T86 PolarHBondContact OD2-OG1 2.96Å; T86-N88 PolarHBondContact O-N 2.77Å; T86-N88 WeakPolarHBondContact OG1-CB 3.08Å; T86-N88 PolarHBondContact OG1-N 2.87Å; T86-N88 PolarHBondContact OG1-ND2 2.8Å
87T97.8Very high96.5Very high56 Ų5653 Ų5334%0.34428%0.275SS..  trans63.89.5-171.871.80000114.9R49 L51 D83R49-T87 HydrophobicContact CB-CG2 4.09Å; R49-T87 HydrophobicContact CG-CG2 4.2Å; L51-T87 HydrophobicContact CD2-CG2 3.84Å; D83-T87 VanDerWaalsContact O-CA 3.27Å; D83-T87 WeakPolarHBondContact O-CA 3.16Å; D83-T87 PolarHBondContact O-N 3.44Å
88N97.8Very high96.3Very high101 Ų10155 Ų5554%0.5429%0.287SS..  trans-73.3146.6178.8-70.7-27.7000111.1W82 D83 T86W82-N88 WeakPolarHBondContact CA-O 3.23Å; D83-N88 PolarHBondContact N-O 3.39Å; T86-N88 PolarHBondContact O-N 2.77Å; T86-N88 WeakPolarHBondContact OG1-CB 3.08Å; T86-N88 PolarHBondContact OG1-N 2.87Å; T86-N88 PolarHBondContact OG1-ND2 2.8Å
89K97Very high96.2Very high101 Ų10157.6 Ų57.644%0.43930%0.295SS..EExtended strand (participates in β ladder)trans-85.9113.2170.2-58.2177-175.171.30107.5R52 I80 I81 W82R52-K89 WeakPolarHBondContact O-CE 3.31Å; R52-K89 PolarHBondContact O-NZ 2.92Å; I80-K89 HydrophobicContact CG2-CB 4.17Å; I80-K89 HydrophobicContact CG2-CD 4.18Å; I80-K89 HydrophobicContact CG2-CG 3.91Å; I81-K89 CarbonylContact O-C 3.53Å; W82-K89 HydrophobicContact CE3-CG 3.79Å; W82-K89 HydrophobicContact CH2-CD 4.36Å; W82-K89 HydrophobicContact CH2-CG 4.18Å; W82-K89 HydrophobicContact CZ3-CD 4.16Å; W82-K89 HydrophobicContact CZ3-CG 3.57Å
90V95.6Very high96.1Very high71 Ų7157.8 Ų57.843%0.4330%0.296SS..EExtended strand (participates in β ladder)trans-74.8-45.7176.1-175.10000109.5L69 I81 D83L69-V90 HydrophobicContact CD2-CG2 3.91Å; I81-V90 HydrophobicContact CG2-CB 4.17Å; I81-V90 PolarHBondContact O-N 2.97Å; D83-V90 HydrophobicContact CB-CG2 4.17Å
91H95.1Very high96.1Very high53 Ų5359.8 Ų59.825%0.24531%0.306CS..EExtended strand (participates in β ladder)trans-138.1150.6175-62.9-68.2000110.9I80 I81 I93I80-H91 WeakPolarHBondContact CA-O 3.45Å; I80-H91 WeakPolarHBondContact CG2-O 3.42Å; I81-H91 HydrophobicContact CB-CB 4.21Å; I81-H91 HydrophobicContact CD1-CB 4.2Å; I81-H91 HydrophobicContact CG1-CB 4.4Å; I81-H91 PolarHBondContact N-O 3.22Å; I81-H91 PolarHBondContact O-N 2.95Å; H91-I93 HydrophobicContact CB-CG1 4.42Å
92A95.7Very high96.1Very high62 Ų6260 Ų6051%0.51231%0.307SS..EExtended strand (participates in β ladder)trans-133.3101.9168.200000107.9I80I80-A92 HydrophobicContact CG1-CB 4.42Å
93I96.1Very high96.1Very high7 Ų760 Ų604%0.03631%0.307CS..EExtended strand (participates in β ladder)trans-96.1119.2-173-56.7160.6000107.8K78 L79 H91 V112 Y124 L126 V133K78-I93 WeakPolarHBondContact CA-O 3.25Å; L79-I93 HydrophobicContact CB-CB 4.22Å; L79-I93 HydrophobicContact CD2-CD1 4.15Å; L79-I93 PolarHBondContact N-O 3.5Å; L79-I93 PolarHBondContact O-N 2.98Å; H91-I93 HydrophobicContact CB-CG1 4.42Å; I93-V112 HydrophobicContact CD1-CG2 3.96Å; I93-Y124 HydrophobicContact CD1-CG 4.44Å; I93-Y124 HydrophobicContact CG2-CD1 3.59Å; I93-Y124 HydrophobicContact CG2-CE1 3.48Å; I93-Y124 VanDerWaalsContact CG2-CE1 3.48Å; I93-Y124 HydrophobicContact CG2-CG 4.35Å; I93-L126 HydrophobicContact CD1-CD2 4.16Å; I93-V133 HydrophobicContact CD1-CB 4.44Å; I93-V133 HydrophobicContact CD1-CG1 3.64Å; I93-V133 HydrophobicContact CG1-CB 4.13Å; I93-V133 HydrophobicContact CG1-CG1 3.79Å
94P95.9Very high96.1Very high107 Ų10759.4 Ų59.470%0.69530%0.304SS*.EExtended strand (participates in β ladder)trans-74.2129.6172.430.5-32.3000109.9
95L95.3Very high96.1Very high25 Ų2559.9 Ų59.913%0.13131%0.305CS..PPolyproline II helixtrans-90150.8177.5-57.2-179.1000110.3G77 L79 S97 V100 C114 Y124G77-L95 WeakPolarHBondContact O-CB 3.34Å; G77-L95 PolarHBondContact O-N 3.42Å; L79-L95 HydrophobicContact CB-CD1 4.46Å; L79-L95 HydrophobicContact CB-CD2 3.99Å; L79-L95 HydrophobicContact CB-CG 4.37Å; L95-S97 WeakPolarHBondContact CB-O 3.42Å; L95-V100 HydrophobicContact CD1-CB 3.85Å; L95-V100 HydrophobicContact CD1-CG1 4.06Å; L95-V100 HydrophobicContact CD1-CG2 4.06Å; L95-C114 WeakPolarHBondContact CD2-SG 3.49Å; L95-Y124 HydrophobicContact CD2-CE2 4.22Å; L95-Y124 WeakPolarHBondContact CD2-OH 3.37Å
96R90.6Very high96.2Very high199 Ų19953.4 Ų53.475%0.75128%0.28SS*.SBendtrans-72-41.2172.6-68.8-172.4-174.3157.613.1111.8E138R96-E138 IonicContact CZ-OE1 3.94Å; R96-E138 IonicContact NE-OE1 3.56Å; R96-E138 VanDerWaalsContact NH1-CD 3.32Å; R96-E138 IonicContact NH1-OE1 2.82Å; R96-E138 PolarHBondContact NH1-OE1 3.3Å; R96-E138 IonicContact NH1-OE2 3.53Å; R96-E138 PolarHBondContact NH1-OE2 3.3Å; R96-E138 VanDerWaalsContact NH1-OE2 3.11Å; R96-E138 IonicContact NH2-OE1 2.73Å; R96-E138 PolarHBondContact NH2-OE1 3.42Å; R96-E138 VanDerWaalsContact NH2-OE1 3.11Å
97S91.6Very high96.2Very high26 Ų2653.4 Ų53.418%0.18228%0.281CS..  trans-99131.8174.2-176.20000110.1L95 W99 D118L95-S97 WeakPolarHBondContact CB-O 3.42Å; S97-W99 VanDerWaalsContact C-N 3.31Å; S97-W99 PolarHBondContact OG-N 3.2Å; S97-D118 VanDerWaalsContact CB-OD2 3.25Å; S97-D118 WeakPolarHBondContact CB-OD2 3.35Å
98S91.6Very high96.1Very high51 Ų5153.2 Ų53.236%0.35728%0.281SS..SBendtrans-73.6-25.7174.155.60000112.2Q75 V100Q75-S98 CarbonylContact C-O 3.55Å; Q75-S98 VanDerWaalsContact CA-O 3.23Å; Q75-S98 WeakPolarHBondContact CA-O 3.13Å; S98-V100 VanDerWaalsContact C-N 3.28Å; S98-V100 PolarHBondContact O-N 2.96Å
99W94.6Very high96Very high134 Ų13449.2 Ų49.251%0.50826%0.264SS..  trans-8962.5-171.7-64.296.5000112.2Q75 S97 G116 L117Q75-W99 VanDerWaalsContact NE2-CE3 3.26Å; S97-W99 VanDerWaalsContact C-N 3.31Å; S97-W99 PolarHBondContact OG-N 3.2Å; W99-G116 WeakPolarHBondContact O-CA 3.39Å; W99-L117 HydrophobicContact CB-CB 3.84Å; W99-L117 HydrophobicContact CB-CD1 3.66Å; W99-L117 HydrophobicContact CB-CG 3.76Å; W99-L117 HydrophobicContact CD2-CD1 3.95Å; W99-L117 HydrophobicContact CE3-CD1 4.07Å; W99-L117 HydrophobicContact CG-CD1 3.78Å; W99-L117 HydrophobicContact CG-CG 4.43Å; W99-L117 PolarHBondContact O-N 2.94Å
100V96.9Very high96Very high4 Ų446 Ų462%0.02425%0.252CS..EExtended strand (participates in β ladder)trans-78.2135.7174.966.60000110.8A73 S74 L95 S98 T102 C114 G115A73-V100 HydrophobicContact CB-CB 4.38Å; A73-V100 HydrophobicContact CB-CG1 3.75Å; A73-V100 HydrophobicContact CB-CG2 3.69Å; S74-V100 WeakPolarHBondContact O-CG1 3.24Å; L95-V100 HydrophobicContact CD1-CB 3.85Å; L95-V100 HydrophobicContact CD1-CG1 4.06Å; L95-V100 HydrophobicContact CD1-CG2 4.06Å; S98-V100 VanDerWaalsContact C-N 3.28Å; S98-V100 PolarHBondContact O-N 2.96Å; V100-T102 VanDerWaalsContact CG2-O 3.31Å; V100-T102 WeakPolarHBondContact CG2-O 3.46Å; V100-C114 HydrophobicContact CG2-CB 3.9Å; V100-G115 WeakPolarHBondContact CG2-O 3.47Å
101M98.2Very high96Very high44 Ų4444.9 Ų44.922%0.21724%0.24CC..EExtended strand (participates in β ladder)trans-115.2-29.6178.3-65.6179.668.200111.8A60 G115 L117 Y145 L146A60-M101 WeakPolarHBondContact CB-O 3.38Å; M101-G115 PolarHBondContact N-O 2.87Å; M101-L117 HydrophobicContact SD-CD2 3.94Å; M101-L117 HydrophobicContact SD-CG 4.48Å; M101-Y145 HydrophobicContact CE-CD2 3.6Å; M101-Y145 HydrophobicContact CE-CE2 3.68Å; M101-Y145 HydrophobicContact SD-CD2 3.54Å; M101-Y145 VanDerWaalsContact SD-CD2 3.54Å; M101-Y145 HydrophobicContact SD-CE2 4.25Å; M101-Y145 HydrophobicContact SD-CG 4.05Å; M101-L146 WeakPolarHBondContact CB-O 3.49Å
102T98.6Very high96.2Very high4 Ų442.4 Ų42.43%0.02523%0.229CC..EExtended strand (participates in β ladder)trans-131.6153.5-177.6-168.80000112.9V100 C114 G115 L146 S147 C148 C149V100-T102 VanDerWaalsContact CG2-O 3.31Å; V100-T102 WeakPolarHBondContact CG2-O 3.46Å; T102-C114 VanDerWaalsContact O-CA 3.24Å; T102-C114 WeakPolarHBondContact O-CA 3.31Å; T102-C114 WeakPolarHBondContact O-CB 3.44Å; T102-G115 PolarHBondContact N-O 3.35Å; T102-G115 PolarHBondContact O-N 2.97Å; T102-L146 HydrophobicContact CG2-CD2 3.77Å; T102-L146 HydrophobicContact CG2-CG 4.18Å; T102-S147 WeakPolarHBondContact CB-O 3.42Å; T102-C148 WeakPolarHBondContact OG1-CA 3.29Å; T102-C149 HydrophobicContact CG2-CB 4.25Å; T102-C149 PolarHBondContact OG1-N 3.15Å
103C98.5Very high96.3Very high1 Ų139.4 Ų39.41%0.00720%0.204CC..EExtended strand (participates in β ladder)trans-142.4157160.460.60000111V71 A73 L79 A113 C114 R150V71-C103 HydrophobicContact CG1-CB 4.31Å; V71-C103 HydrophobicContact CG2-CB 4.45Å; A73-C103 HydrophobicContact CB-CB 3.91Å; L79-C103 HydrophobicContact CD1-CB 3.58Å; C103-A113 CarbonylContact C-O 3.55Å; C103-A113 WeakPolarHBondContact CA-O 3.23Å; C103-A113 WeakPolarHBondContact CB-O 3.38Å; C103-C114 HydrophobicContact CB-CB 4.42Å; C103-R150 PolarHBondContact O-NH1 3.41Å
104S98.6Very high96.4Very high1 Ų139.3 Ų39.31%0.00720%0.204CC..EExtended strand (participates in β ladder)trans-141.5147.7175.6-167.80000110.7V112 A113 C149S104-V112 CarbonylContact O-C 3.55Å; S104-V112 VanDerWaalsContact O-CA 3.23Å; S104-V112 WeakPolarHBondContact O-CA 3.38Å; S104-A113 PolarHBondContact N-O 2.83Å; S104-A113 PolarHBondContact O-N 2.94Å; S104-C149 WeakPolarHBondContact CB-O 3.33Å
105Y98.4Very high96.5Very high15 Ų1534.3 Ų34.36%0.05917%0.172CC..EExtended strand (participates in β ladder)trans-109.1126.1174.6-153.3-86.9000107.9H62 V71 I81 G109 V112 L126H62-Y105 WeakPolarHBondContact ND1-CB 3.21Å; H62-Y105 PolarHBondContact ND1-N 3.22Å; H62-Y105 VanDerWaalsContact ND1-N 3.14Å; V71-Y105 HydrophobicContact CB-CD2 3.95Å; V71-Y105 HydrophobicContact CG1-CD2 3.91Å; I81-Y105 HydrophobicContact CD1-CE2 4.28Å; I81-Y105 HydrophobicContact CG2-CE2 4.19Å; Y105-G109 VanDerWaalsContact CE1-CA 3.41Å; Y105-V112 HydrophobicContact CD2-CG1 3.44Å; Y105-V112 VanDerWaalsContact CD2-CG1 3.44Å; Y105-V112 HydrophobicContact CE2-CG1 3.72Å; Y105-V112 HydrophobicContact CG-CG1 4.15Å; Y105-L126 HydrophobicContact CE2-CD1 4.18Å
106A98.3Very high96.7Very high0 Ų033.1 Ų33.10%017%0.166CC..  trans-67144179.800000110.8S108 G109 Y111 F151A106-S108 PolarHBondContact O-N 2.74Å; A106-S108 VanDerWaalsContact O-N 3.08Å; A106-G109 PolarHBondContact O-N 3.06Å; A106-Y111 WeakPolarHBondContact CB-O 3.49Å; A106-Y111 PolarHBondContact N-O 3.07Å; A106-F151 HydrophobicContact CB-CB 4.35Å; A106-F151 HydrophobicContact CB-CD1 4.16Å; A106-F151 HydrophobicContact CB-CD2 3.85Å; A106-F151 HydrophobicContact CB-CE1 4.38Å; A106-F151 HydrophobicContact CB-CE2 4.1Å; A106-F151 HydrophobicContact CB-CG 3.87Å; A106-F151 HydrophobicContact CB-CZ 4.35Å
107P97.6Very high97Very high59 Ų5928 Ų2838%0.38315%0.153SC..THydrogen-bonded Turntrans-56.6-27.7-179.6-27.734.5000114.6T65 G109T65-P107 HydrophobicContact CG2-CB 4.14Å; T65-P107 PolarHBondContact OG1-O 2.93Å; P107-G109 VanDerWaalsContact C-N 3.32Å
108S97Very high97.2Very high52 Ų5229.2 Ų29.236%0.36416%0.157SC..THydrogen-bonded Turntrans-75.2-18.8176.268.50000114.3A106 N110 D154A106-S108 PolarHBondContact O-N 2.74Å; A106-S108 VanDerWaalsContact O-N 3.08Å; S108-N110 WeakPolarHBondContact CB-ND2 3.32Å; S108-N110 PolarHBondContact O-N 2.9Å; S108-N110 VanDerWaalsContact OG-CB 3.31Å; S108-N110 WeakPolarHBondContact OG-CB 3.5Å; S108-N110 PolarHBondContact OG-N 3.17Å; S108-N110 PolarHBondContact OG-ND2 2.75Å; S108-D154 WeakPolarHBondContact CB-OD1 3.3Å; S108-D154 WeakPolarHBondContact CB-OD2 3.35Å; S108-D154 PolarHBondContact OG-OD1 3.44Å; S108-D154 PolarHBondContact OG-OD2 2.89Å; S108-D154 VanDerWaalsContact OG-OD2 3.05Å
109G95.9Very high97.5Very high17 Ų1729.1 Ų29.118%0.17515%0.153CC..SBendtrans68.613-166.900000115.9Y105 A106 P107Y105-G109 VanDerWaalsContact CE1-CA 3.41Å; A106-G109 PolarHBondContact O-N 3.06Å; P107-G109 VanDerWaalsContact C-N 3.32Å
110N95.1Very high97.7Very high35 Ų3524.8 Ų24.819%0.18714%0.139CC..SBendtrans-82.6-29.8177.6-62.7-29.5000112.7S108 L126 K127 D154S108-N110 WeakPolarHBondContact CB-ND2 3.32Å; S108-N110 PolarHBondContact O-N 2.9Å; S108-N110 VanDerWaalsContact OG-CB 3.31Å; S108-N110 WeakPolarHBondContact OG-CB 3.5Å; S108-N110 PolarHBondContact OG-N 3.17Å; S108-N110 PolarHBondContact OG-ND2 2.75Å; N110-L126 WeakPolarHBondContact O-CB 3.43Å; N110-L126 PolarHBondContact O-N 3.36Å; N110-K127 WeakPolarHBondContact OD1-CD 3.4Å; N110-K127 WeakPolarHBondContact OD1-CE 3.08Å; N110-K127 PolarHBondContact OD1-NZ 3.1Å; N110-D154 PolarHBondContact ND2-OD2 3.4Å
111Y97.6Very high97.7Very high47 Ų4724.7 Ų24.718%0.18414%0.139CC..EExtended strand (participates in β ladder)trans-129.6153.8-172-58.8-86.6000112.7A106 I123 Y124 N125 D154A106-Y111 WeakPolarHBondContact CB-O 3.49Å; A106-Y111 PolarHBondContact N-O 3.07Å; Y111-I123 HydrophobicContact CD1-CG2 3.82Å; Y111-I123 HydrophobicContact CG-CG2 4.31Å; Y111-Y124 VanDerWaalsContact CA-O 3.24Å; Y111-Y124 WeakPolarHBondContact CA-O 3.24Å; Y111-Y124 WeakPolarHBondContact CD1-O 3.25Å; Y111-N125 HydrophobicContact CD1-CB 4.01Å; Y111-N125 HydrophobicContact CE1-CB 3.73Å; Y111-D154 HydrophobicContact CD2-CB 4.14Å; Y111-D154 HydrophobicContact CE2-CB 3.92Å
112V98.3Very high97.7Very high0 Ų023.1 Ų23.10%013%0.132CC..EExtended strand (participates in β ladder)trans-128.3148.4161.8-69.60000109.4V71 L79 I81 I93 S104 Y105 Y124 L126V71-V112 HydrophobicContact CB-CG1 4.25Å; V71-V112 HydrophobicContact CG1-CG1 4.4Å; V71-V112 HydrophobicContact CG2-CG1 4.27Å; L79-V112 HydrophobicContact CD2-CB 4.15Å; L79-V112 HydrophobicContact CD2-CG2 3.6Å; I81-V112 HydrophobicContact CD1-CG1 3.97Å; I81-V112 HydrophobicContact CD1-CG2 4.37Å; I93-V112 HydrophobicContact CD1-CG2 3.96Å; S104-V112 CarbonylContact O-C 3.55Å; S104-V112 VanDerWaalsContact O-CA 3.23Å; S104-V112 WeakPolarHBondContact O-CA 3.38Å; Y105-V112 HydrophobicContact CD2-CG1 3.44Å; Y105-V112 VanDerWaalsContact CD2-CG1 3.44Å; Y105-V112 HydrophobicContact CE2-CG1 3.72Å; Y105-V112 HydrophobicContact CG-CG1 4.15Å; V112-Y124 HydrophobicContact CG2-CD2 4.33Å; V112-Y124 HydrophobicContact CG2-CG 4.42Å; V112-Y124 PolarHBondContact N-O 2.95Å; V112-Y124 VanDerWaalsContact N-O 3.08Å; V112-Y124 PolarHBondContact O-N 3.22Å; V112-L126 HydrophobicContact CG1-CD1 3.99Å; V112-L126 HydrophobicContact CG2-CD2 3.94Å; V112-L126 HydrophobicContact CG2-CG 4.46Å
113A98.6Very high97.7Very high0 Ų022.9 Ų22.90%013%0.131CC..EExtended strand (participates in β ladder)trans-118.6153.5174.400000110.5C103 S104 S122 I123 F151 I157C103-A113 CarbonylContact C-O 3.55Å; C103-A113 WeakPolarHBondContact CA-O 3.23Å; C103-A113 WeakPolarHBondContact CB-O 3.38Å; S104-A113 PolarHBondContact N-O 2.83Å; S104-A113 PolarHBondContact O-N 2.94Å; A113-S122 CarbonylContact C-O 3.54Å; A113-S122 VanDerWaalsContact CA-O 3.25Å; A113-S122 WeakPolarHBondContact CA-O 3.31Å; A113-I123 HydrophobicContact CB-CG1 4.31Å; A113-F151 HydrophobicContact CB-CE2 3.53Å; A113-F151 HydrophobicContact CB-CZ 3.56Å; A113-I157 HydrophobicContact CB-CD1 3.56Å
114C98.4Very high97.7Very high5 Ų523.3 Ų23.33%0.03413%0.132CC..EExtended strand (participates in β ladder)trans-150164.6166.7730000111.4L79 L95 V100 T102 C103 S122 Y124L79-C114 HydrophobicContact CD1-CB 4.08Å; L79-C114 HydrophobicContact CD2-CB 4.36Å; L95-C114 WeakPolarHBondContact CD2-SG 3.49Å; V100-C114 HydrophobicContact CG2-CB 3.9Å; T102-C114 VanDerWaalsContact O-CA 3.24Å; T102-C114 WeakPolarHBondContact O-CA 3.31Å; T102-C114 WeakPolarHBondContact O-CB 3.44Å; C103-C114 HydrophobicContact CB-CB 4.42Å; C114-S122 PolarHBondContact N-O 2.87Å; C114-S122 PolarHBondContact O-N 3.32Å; C114-Y124 VanDerWaalsContact SG-CE2 3.56Å
115G98Very high97.5Very high2 Ų225 Ų252%0.02114%0.141CC..EExtended strand (participates in β ladder)trans-174.5174.7169.100000111.6V100 M101 T102 I120V100-G115 WeakPolarHBondContact CG2-O 3.47Å; M101-G115 PolarHBondContact N-O 2.87Å; T102-G115 PolarHBondContact N-O 3.35Å; T102-G115 PolarHBondContact O-N 2.97Å; G115-I120 VanDerWaalsContact CA-O 3.32Å; G115-I120 WeakPolarHBondContact CA-O 3.39Å
116G97.6Very high97.2Very high0 Ų025.2 Ų25.20%014%0.143CC..EExtended strand (participates in β ladder)trans-174.5-124.9176.100000112.1W99 D118 N119 Y145 L146W99-G116 WeakPolarHBondContact O-CA 3.39Å; G116-D118 PolarHBondContact N-OD1 3.29Å; G116-D118 VanDerWaalsContact N-OD1 3.12Å; G116-D118 PolarHBondContact O-N 3.12Å; G116-D118 VanDerWaalsContact O-N 3.1Å; G116-N119 PolarHBondContact O-N 2.96Å; G116-N119 VanDerWaalsContact O-N 3.12Å; G116-Y145 CarbonylContact O-C 3.55Å; G116-Y145 WeakPolarHBondContact O-CA 3.3Å; G116-L146 PolarHBondContact O-N 3.29Å
117L97.4Very high96.5Very high91 Ų9132.1 Ų32.148%0.47617%0.173SC..THydrogen-bonded Turntrans-69.5-4.8-175.3-61.3-174.9000114.7W99 M101 N119 Y145W99-L117 HydrophobicContact CB-CB 3.84Å; W99-L117 HydrophobicContact CB-CD1 3.66Å; W99-L117 HydrophobicContact CB-CG 3.76Å; W99-L117 HydrophobicContact CD2-CD1 3.95Å; W99-L117 HydrophobicContact CE3-CD1 4.07Å; W99-L117 HydrophobicContact CG-CD1 3.78Å; W99-L117 HydrophobicContact CG-CG 4.43Å; W99-L117 PolarHBondContact O-N 2.94Å; M101-L117 HydrophobicContact SD-CD2 3.94Å; M101-L117 HydrophobicContact SD-CG 4.48Å; L117-N119 VanDerWaalsContact C-N 3.26Å; L117-N119 PolarHBondContact O-OD1 3.41Å; L117-Y145 HydrophobicContact CD2-CD1 4.48Å; L117-Y145 HydrophobicContact CD2-CG 4.16Å
118D96.8Very high95.2Very high51 Ų5131.3 Ų31.327%0.27317%0.167SC..THydrogen-bonded Turntrans-82.6-3.8172.455.8-2.9000113.1S97 G116 I120S97-D118 VanDerWaalsContact CB-OD2 3.25Å; S97-D118 WeakPolarHBondContact CB-OD2 3.35Å; G116-D118 PolarHBondContact N-OD1 3.29Å; G116-D118 VanDerWaalsContact N-OD1 3.12Å; G116-D118 PolarHBondContact O-N 3.12Å; G116-D118 VanDerWaalsContact O-N 3.1Å; D118-I120 WeakPolarHBondContact O-CG1 3.31Å; D118-I120 PolarHBondContact O-N 3.23Å; D118-I120 VanDerWaalsContact O-N 3.09Å
119N97.7Very high93.7Very high49 Ų4941.3 Ų41.326%0.26220%0.197SC..  trans61.112.7-179.9-51.6-6.9000113.8G116 L117 G144 Y145G116-N119 PolarHBondContact O-N 2.96Å; G116-N119 VanDerWaalsContact O-N 3.12Å; L117-N119 VanDerWaalsContact C-N 3.26Å; L117-N119 PolarHBondContact O-OD1 3.41Å; N119-G144 VanDerWaalsContact CB-O 3.23Å; N119-G144 WeakPolarHBondContact CB-O 3.37Å; N119-G144 PolarHBondContact OD1-O 3.34Å; N119-Y145 VanDerWaalsContact OD1-CA 3.31Å; N119-Y145 WeakPolarHBondContact OD1-CA 3.43Å; N119-Y145 PolarHBondContact OD1-N 3.32Å
120I97.9Very high92.1Very high44 Ų4446.8 Ų46.823%0.22622%0.218CC..EExtended strand (participates in β ladder)trans-115133.9-174.8-67168000109.2G115 D118 E138 L139 A140G115-I120 VanDerWaalsContact CA-O 3.32Å; G115-I120 WeakPolarHBondContact CA-O 3.39Å; D118-I120 WeakPolarHBondContact O-CG1 3.31Å; D118-I120 PolarHBondContact O-N 3.23Å; D118-I120 VanDerWaalsContact O-N 3.09Å; I120-E138 HydrophobicContact CG2-CB 3.83Å; I120-E138 HydrophobicContact CG2-CG 4.18Å; I120-L139 WeakPolarHBondContact CA-O 3.49Å; I120-A140 HydrophobicContact CG1-CB 4.19Å
121C98.3Very high90.9Very high2 Ų247.8 Ų47.81%0.01424%0.236CC..EExtended strand (participates in β ladder)trans-92.1108.9165.8-169.20000109.4L139 L146 T159C121-L139 HydrophobicContact CB-CB 4.1Å; C121-L139 HydrophobicContact CB-CD1 4.26Å; C121-L139 PolarHBondContact N-O 3.18Å; C121-L139 PolarHBondContact O-N 3.34Å; C121-L146 HydrophobicContact CB-CD2 3.61Å; C121-T159 HydrophobicContact CB-CG2 4.05Å
122S98.3Very high90.1Very high10 Ų1050.8 Ų50.87%0.0726%0.256CS..EExtended strand (participates in β ladder)trans-92.4127.5177.8-63.40000110.4A113 C114 Y124A113-S122 CarbonylContact C-O 3.54Å; A113-S122 VanDerWaalsContact CA-O 3.25Å; A113-S122 WeakPolarHBondContact CA-O 3.31Å; C114-S122 PolarHBondContact N-O 2.87Å; C114-S122 PolarHBondContact O-N 3.32Å; S122-Y124 WeakPolarHBondContact O-CE2 3.35Å
123I98.1Very high89.6Confident0 Ų052.4 Ų52.40%027%0.265CS..EExtended strand (participates in β ladder)trans-109.2129.9179.3-61.4170.9000109.1Y111 A113 V135 S136 R137 L139 F151 I157 I171Y111-I123 HydrophobicContact CD1-CG2 3.82Å; Y111-I123 HydrophobicContact CG-CG2 4.31Å; A113-I123 HydrophobicContact CB-CG1 4.31Å; I123-V135 CarbonylContact O-C 3.6Å; I123-S136 WeakPolarHBondContact O-CB 3.45Å; I123-S136 PolarHBondContact O-N 3.09Å; I123-R137 HydrophobicContact CB-CB 4.36Å; I123-R137 PolarHBondContact N-O 3.48Å; I123-R137 PolarHBondContact O-N 3.41Å; I123-L139 HydrophobicContact CD1-CD1 3.73Å; I123-L139 HydrophobicContact CD1-CG 4.16Å; I123-F151 HydrophobicContact CG2-CE1 4.42Å; I123-F151 HydrophobicContact CG2-CZ 4.28Å; I123-I157 HydrophobicContact CD1-CG2 4.29Å; I123-I171 HydrophobicContact CD1-CB 4.07Å; I123-I171 HydrophobicContact CD1-CD1 3.77Å; I123-I171 HydrophobicContact CD1-CG1 3.52Å; I123-I171 HydrophobicContact CD1-CG2 3.54Å; I123-I171 HydrophobicContact CG2-CG2 4.44Å
124Y97.1Very high89Confident9 Ų959.1 Ų59.14%0.03529%0.291CS..EExtended strand (participates in β ladder)trans-116.1132.8-177.3-58.6-97.1000110L79 I93 L95 Y111 V112 C114 S122 V133 V135L79-Y124 HydrophobicContact CD2-CD2 4.36Å; I93-Y124 HydrophobicContact CD1-CG 4.44Å; I93-Y124 HydrophobicContact CG2-CD1 3.59Å; I93-Y124 HydrophobicContact CG2-CE1 3.48Å; I93-Y124 VanDerWaalsContact CG2-CE1 3.48Å; I93-Y124 HydrophobicContact CG2-CG 4.35Å; L95-Y124 HydrophobicContact CD2-CE2 4.22Å; L95-Y124 WeakPolarHBondContact CD2-OH 3.37Å; Y111-Y124 VanDerWaalsContact CA-O 3.24Å; Y111-Y124 WeakPolarHBondContact CA-O 3.24Å; Y111-Y124 WeakPolarHBondContact CD1-O 3.25Å; V112-Y124 HydrophobicContact CG2-CD2 4.33Å; V112-Y124 HydrophobicContact CG2-CG 4.42Å; V112-Y124 PolarHBondContact N-O 2.95Å; V112-Y124 VanDerWaalsContact N-O 3.08Å; V112-Y124 PolarHBondContact O-N 3.22Å; C114-Y124 VanDerWaalsContact SG-CE2 3.56Å; S122-Y124 WeakPolarHBondContact O-CE2 3.35Å; Y124-V133 HydrophobicContact CD1-CG1 4.36Å; Y124-V135 HydrophobicContact CD1-CG2 3.96Å; Y124-V135 HydrophobicContact CE1-CB 4.44Å; Y124-V135 HydrophobicContact CE1-CG2 3.43Å; Y124-V135 VanDerWaalsContact CE1-CG2 3.43Å
125N94.9Very high88.7Confident38 Ų3861.3 Ų61.320%0.20330%0.304CS..EExtended strand (participates in β ladder)trans-90.7120.5174.2-172.4-21.3000109.7Y111 K127 T128 R134Y111-N125 HydrophobicContact CD1-CB 4.01Å; Y111-N125 HydrophobicContact CE1-CB 3.73Å; N125-K127 WeakPolarHBondContact OD1-CA 3.48Å; N125-K127 PolarHBondContact OD1-N 3.12Å; N125-T128 HydrophobicContact CB-CG2 4.33Å; N125-R134 PolarHBondContact N-O 3.01Å
126L91.9Very high88.4Confident19 Ų1963.4 Ų63.410%0.09932%0.318CS..SBendtrans-83.9-24.6179.7-57.4-176.9000113.1I81 I93 Y105 N110 V112 T128 V133I81-L126 HydrophobicContact CD1-CD1 3.42Å; I81-L126 VanDerWaalsContact CD1-CD1 3.42Å; I81-L126 HydrophobicContact CD1-CD2 3.38Å; I81-L126 HydrophobicContact CD1-CG 4.03Å; I93-L126 HydrophobicContact CD1-CD2 4.16Å; Y105-L126 HydrophobicContact CE2-CD1 4.18Å; N110-L126 WeakPolarHBondContact O-CB 3.43Å; N110-L126 PolarHBondContact O-N 3.36Å; V112-L126 HydrophobicContact CG1-CD1 3.99Å; V112-L126 HydrophobicContact CG2-CD2 3.94Å; V112-L126 HydrophobicContact CG2-CG 4.46Å; L126-T128 PolarHBondContact O-N 3.34Å; L126-V133 HydrophobicContact CD2-CG1 4.09Å; L126-V133 HydrophobicContact CD2-CG2 4.2Å
127K83.3Confident88.3Confident144 Ų14467.8 Ų67.863%0.62634%0.335SS*.  trans-96.762.9179.4-66.8-169.8-177.1162.40110.8N110 N125N110-K127 WeakPolarHBondContact OD1-CD 3.4Å; N110-K127 WeakPolarHBondContact OD1-CE 3.08Å; N110-K127 PolarHBondContact OD1-NZ 3.1Å; N125-K127 WeakPolarHBondContact OD1-CA 3.48Å; N125-K127 PolarHBondContact OD1-N 3.12Å
128T71.2Confident88.3Confident42 Ų4266.8 Ų66.826%0.25833%0.328SS..  trans-89.9132.1171.751.90000111N125 L126 E130 G131 N132N125-T128 HydrophobicContact CB-CG2 4.33Å; L126-T128 PolarHBondContact O-N 3.34Å; T128-E130 PolarHBondContact O-N 3.36Å; T128-E130 VanDerWaalsContact O-N 3.13Å; T128-G131 PolarHBondContact O-N 3.39Å; T128-N132 PolarHBondContact OG1-O 2.92Å
129R65Low88.3Confident262 Ų26264.5 Ų64.599%0.98932%0.315SS*.THydrogen-bonded Turntrans-60.8-20.8176.2-66.3-177.4-179.7-177.90.5113.1
130E63.1Low88.3Confident132 Ų13265.3 Ų65.362%0.61733%0.329SS*.THydrogen-bonded Turntrans-93.12-175.9-62.8179.9-173.400113.5T128 N132 R134T128-E130 PolarHBondContact O-N 3.36Å; T128-E130 VanDerWaalsContact O-N 3.13Å; E130-N132 PolarHBondContact O-N 2.96Å; E130-R134 IonicContact OE2-CZ 2.81Å; E130-R134 IonicContact OE2-NH1 3.56Å; E130-R134 PolarHBondContact OE2-NH1 2.85Å; E130-R134 IonicContact OE2-NH2 2.71Å; E130-R134 PolarHBondContact OE2-NH2 2.77Å
131G69.9Low88.2Confident56 Ų5665.6 Ų65.658%0.57734%0.342SS*.SBendtrans74.2-18.9176.700000115.9T128T128-G131 PolarHBondContact O-N 3.39Å
132N80.1Confident88.2Confident111 Ų11166.3 Ų66.359%0.59435%0.346SS*.SBendtrans-91.8123.8173.5-77.2-11000111.1T128 E130 R134T128-N132 PolarHBondContact OG1-O 2.92Å; E130-N132 PolarHBondContact O-N 2.96Å; N132-R134 PolarHBondContact O-N 2.96Å
133V87.4Confident88.2Confident33 Ų3371.6 Ų71.620%0.238%0.378CS..  trans-68.4126.1172.3179.30000108.8I93 Y124 L126I93-V133 HydrophobicContact CD1-CB 4.44Å; I93-V133 HydrophobicContact CD1-CG1 3.64Å; I93-V133 HydrophobicContact CG1-CB 4.13Å; I93-V133 HydrophobicContact CG1-CG1 3.79Å; Y124-V133 HydrophobicContact CD1-CG1 4.36Å; L126-V133 HydrophobicContact CD2-CG1 4.09Å; L126-V133 HydrophobicContact CD2-CG2 4.2Å
134R86.8Confident88.2Confident141 Ų14172.2 Ų72.253%0.53238%0.384SS..EExtended strand (participates in β ladder)trans-123.1155.4178.2-67-172.3-177.4147.212.8110.5N125 E130 N132 S136N125-R134 PolarHBondContact N-O 3.01Å; E130-R134 IonicContact OE2-CZ 2.81Å; E130-R134 IonicContact OE2-NH1 3.56Å; E130-R134 PolarHBondContact OE2-NH1 2.85Å; E130-R134 IonicContact OE2-NH2 2.71Å; E130-R134 PolarHBondContact OE2-NH2 2.77Å; N132-R134 PolarHBondContact O-N 2.96Å; R134-S136 PolarHBondContact O-N 2.93Å
135V91.5Very high88.2Confident51 Ų5174.1 Ų74.131%0.30939%0.391SS..EExtended strand (participates in β ladder)trans-62.2120.1167.8-1770000107.9I123 Y124 E138I123-V135 CarbonylContact O-C 3.6Å; Y124-V135 HydrophobicContact CD1-CG2 3.96Å; Y124-V135 HydrophobicContact CE1-CB 4.44Å; Y124-V135 HydrophobicContact CE1-CG2 3.43Å; Y124-V135 VanDerWaalsContact CE1-CG2 3.43Å; V135-E138 HydrophobicContact CG1-CG 3.76Å
136S92.1Very high88.4Confident46 Ų4672.4 Ų72.432%0.32238%0.382SS..EExtended strand (participates in β ladder)trans-84.1-40.5174.9-167.80000110.9I123 R134I123-S136 WeakPolarHBondContact O-CB 3.45Å; I123-S136 PolarHBondContact O-N 3.09Å; R134-S136 PolarHBondContact O-N 2.93Å
137R95.7Very high88.7Confident93 Ų9372 Ų7235%0.35138%0.381SS..EExtended strand (participates in β ladder)trans-153.3148.2-178.4-159.669.867.5-154.12.7111.1I123 L139 I171 E172I123-R137 HydrophobicContact CB-CB 4.36Å; I123-R137 PolarHBondContact N-O 3.48Å; I123-R137 PolarHBondContact O-N 3.41Å; R137-L139 HydrophobicContact CG-CD2 3.78Å; R137-I171 HydrophobicContact CB-CG2 4.49Å; R137-I171 PolarHBondContact NE-O 2.86Å; R137-E172 PolarHBondContact NH2-O 3.12Å
138E97.1Very high89.4Confident70 Ų7065.6 Ų65.633%0.32735%0.354SS..EExtended strand (participates in β ladder)trans-118.5116.4167.6-73.5172.1-163.300107.1R96 I120 V135R96-E138 IonicContact CZ-OE1 3.94Å; R96-E138 IonicContact NE-OE1 3.56Å; R96-E138 VanDerWaalsContact NH1-CD 3.32Å; R96-E138 IonicContact NH1-OE1 2.82Å; R96-E138 PolarHBondContact NH1-OE1 3.3Å; R96-E138 IonicContact NH1-OE2 3.53Å; R96-E138 PolarHBondContact NH1-OE2 3.3Å; R96-E138 VanDerWaalsContact NH1-OE2 3.11Å; R96-E138 IonicContact NH2-OE1 2.73Å; R96-E138 PolarHBondContact NH2-OE1 3.42Å; R96-E138 VanDerWaalsContact NH2-OE1 3.11Å; I120-E138 HydrophobicContact CG2-CB 3.83Å; I120-E138 HydrophobicContact CG2-CG 4.18Å; V135-E138 HydrophobicContact CG1-CG 3.76Å
139L97.9Very high90.8Very high2 Ų263.6 Ų63.61%0.0134%0.342CS..EExtended strand (participates in β ladder)trans-94.3107.7178.8-53.8176.4000108I120 C121 I123 R137 I157 W169I120-L139 WeakPolarHBondContact CA-O 3.49Å; C121-L139 HydrophobicContact CB-CB 4.1Å; C121-L139 HydrophobicContact CB-CD1 4.26Å; C121-L139 PolarHBondContact N-O 3.18Å; C121-L139 PolarHBondContact O-N 3.34Å; I123-L139 HydrophobicContact CD1-CD1 3.73Å; I123-L139 HydrophobicContact CD1-CG 4.16Å; R137-L139 HydrophobicContact CG-CD2 3.78Å; L139-I157 HydrophobicContact CD1-CG2 3.5Å; L139-W169 HydrophobicContact CB-CD2 4.1Å; L139-W169 HydrophobicContact CB-CE3 3.92Å; L139-W169 HydrophobicContact CB-CZ3 4.18Å; L139-W169 HydrophobicContact CD1-CB 3.74Å; L139-W169 HydrophobicContact CD1-CD2 4.06Å; L139-W169 HydrophobicContact CD1-CE3 4.41Å; L139-W169 HydrophobicContact CD1-CG 3.75Å; L139-W169 HydrophobicContact CD2-CE3 4.17Å; L139-W169 HydrophobicContact CG-CD2 4.5Å; L139-W169 HydrophobicContact CG-CE3 4.4Å
140A97.1Very high92.4Very high67 Ų6753.8 Ų53.855%0.55431%0.305SS*.EExtended strand (participates in β ladder)trans-114.9130.2179.700000109.6I120I120-A140 HydrophobicContact CG1-CB 4.19Å
141G96.3Very high94.1Very high49 Ų4948 Ų4851%0.50528%0.278SS..  trans171.2-19.4175.800000113.8
142H98.1Very high95.4Very high17 Ų1746.3 Ų46.38%0.07926%0.256CS..  trans-67.1144.2166.9-78.8-58.9000111.8T159 S161 D163 T165H142-T159 PolarHBondContact NE2-OG1 2.84Å; H142-S161 VanDerWaalsContact CE1-CB 3.46Å; H142-S161 WeakPolarHBondContact CE1-CB 3.33Å; H142-S161 WeakPolarHBondContact ND1-CB 3.37Å; H142-S161 PolarHBondContact ND1-OG 3.01Å; H142-D163 VanDerWaalsContact CA-OD2 3.28Å; H142-D163 WeakPolarHBondContact CA-OD2 3.4Å; H142-D163 VanDerWaalsContact CB-OD2 3.29Å; H142-D163 WeakPolarHBondContact CB-OD2 3.33Å; H142-D163 IonicContact CE1-OD2 2.7Å; H142-D163 IonicContact CG-OD2 3.59Å; H142-D163 IonicContact ND1-OD1 2.75Å; H142-D163 IonicContact ND1-OD2 3.75Å; H142-D163 PolarHBondContact ND1-OD2 3.29Å; H142-T165 PolarHBondContact CE1-OG1 3.32Å
143T98Very high96.2Very high122 Ų12244.4 Ų44.475%0.74825%0.246SC*.SBendtrans-101.1-0.4176.6580000112.9D163T143-D163 PolarHBondContact N-OD2 3.3Å; T143-D163 VanDerWaalsContact OG1-CB 3.29Å; T143-D163 WeakPolarHBondContact OG1-CB 3.1Å
144G97.8Very high96.7Very high12 Ų1244.6 Ų44.612%0.12425%0.246CC..SBendtrans-130.3175.3176.700000111.4N119 S161N119-G144 VanDerWaalsContact CB-O 3.23Å; N119-G144 WeakPolarHBondContact CB-O 3.37Å; N119-G144 PolarHBondContact OD1-O 3.34Å; G144-S161 PolarHBondContact O-OG 3.24Å
145Y98.1Very high97.2Very high50 Ų5042 Ų4220%0.19624%0.242CC..  trans-64.4146.3-177.860-94.6000111.5M101 G116 L117 N119 S147 S161 G162 D186M101-Y145 HydrophobicContact CE-CD2 3.6Å; M101-Y145 HydrophobicContact CE-CE2 3.68Å; M101-Y145 HydrophobicContact SD-CD2 3.54Å; M101-Y145 VanDerWaalsContact SD-CD2 3.54Å; M101-Y145 HydrophobicContact SD-CE2 4.25Å; M101-Y145 HydrophobicContact SD-CG 4.05Å; G116-Y145 CarbonylContact O-C 3.55Å; G116-Y145 WeakPolarHBondContact O-CA 3.3Å; L117-Y145 HydrophobicContact CD2-CD1 4.48Å; L117-Y145 HydrophobicContact CD2-CG 4.16Å; N119-Y145 VanDerWaalsContact OD1-CA 3.31Å; N119-Y145 WeakPolarHBondContact OD1-CA 3.43Å; N119-Y145 PolarHBondContact OD1-N 3.32Å; Y145-S147 PolarHBondContact O-N 3.46Å; Y145-S161 CarbonylContact O-C 3.55Å; Y145-S161 VanDerWaalsContact O-CA 3.24Å; Y145-S161 WeakPolarHBondContact O-CA 3.46Å; Y145-S161 PolarHBondContact O-OG 2.94Å; Y145-G162 PolarHBondContact O-N 2.95Å; Y145-D186 WeakPolarHBondContact CE1-OD2 3.46Å; Y145-D186 VanDerWaalsContact OH-CB 3.27Å; Y145-D186 WeakPolarHBondContact OH-CB 3.29Å; Y145-D186 PolarHBondContact OH-OD2 3.19Å
146L98.6Very high97.5Very high1 Ų142.6 Ų42.61%0.00524%0.242CC..EExtended strand (participates in β ladder)trans-79.7114.5175.7-157.776.9000110.1M101 T102 G116 C121 C149 T159M101-L146 WeakPolarHBondContact CB-O 3.49Å; T102-L146 HydrophobicContact CG2-CD2 3.77Å; T102-L146 HydrophobicContact CG2-CG 4.18Å; G116-L146 PolarHBondContact O-N 3.29Å; C121-L146 HydrophobicContact CB-CD2 3.61Å; L146-C149 HydrophobicContact CD2-CB 4.49Å; L146-T159 HydrophobicContact CD1-CG2 3.88Å; L146-T159 HydrophobicContact CD2-CG2 4.45Å
147S98.3Very high97.8Very high11 Ų1140.4 Ų40.48%0.07723%0.227CC..EExtended strand (participates in β ladder)trans-91.7-40.2-176.361.40000113.1T102 Y145 S160 V187 M188T102-S147 WeakPolarHBondContact CB-O 3.42Å; Y145-S147 PolarHBondContact O-N 3.46Å; S147-S160 PolarHBondContact N-O 3.27Å; S147-S160 VanDerWaalsContact OG-C 3.3Å; S147-S160 WeakPolarHBondContact OG-CB 3.49Å; S147-S160 PolarHBondContact OG-O 3.09Å; S147-S160 VanDerWaalsContact OG-O 3.09Å; S147-S160 PolarHBondContact OG-OG 3.14Å; S147-V187 WeakPolarHBondContact CB-O 3.48Å; S147-V187 PolarHBondContact OG-O 2.8Å; S147-M188 WeakPolarHBondContact CB-O 3.39Å
148C98.7Very high98Very high10 Ų1036 Ų367%0.06821%0.21CC..EExtended strand (participates in β ladder)trans-148155.3178-163.20000111.8T102 T159 S160 L190T102-C148 WeakPolarHBondContact OG1-CA 3.29Å; C148-T159 WeakPolarHBondContact O-CA 3.18Å; C148-S160 VanDerWaalsContact CB-OG 3.24Å; C148-S160 WeakPolarHBondContact CB-OG 3.48Å; C148-S160 PolarHBondContact N-OG 2.98Å; C148-S160 VanDerWaalsContact N-OG 3.17Å; C148-S160 PolarHBondContact O-N 3.04Å; C148-L190 HydrophobicContact CB-CD2 4.42Å; C148-L190 HydrophobicContact CB-CG 4.14Å
149C98.6Very high98.1Very high0 Ų032.6 Ų32.60%019%0.194CC..EExtended strand (participates in β ladder)trans-145.2144.8171.263.60000111.3T102 S104 L146 I157 I158 T159T102-C149 HydrophobicContact CG2-CB 4.25Å; T102-C149 PolarHBondContact OG1-N 3.15Å; S104-C149 WeakPolarHBondContact CB-O 3.33Å; L146-C149 HydrophobicContact CD2-CB 4.49Å; C149-I157 HydrophobicContact CB-CD1 4.04Å; C149-I157 HydrophobicContact CB-CG1 4.42Å; C149-I158 CarbonylContact C-O 3.59Å; C149-I158 VanDerWaalsContact CA-O 3.24Å; C149-I158 WeakPolarHBondContact CA-O 3.4Å; C149-T159 HydrophobicContact CB-CG2 4.06Å
150R98.8Very high98.1Very high56 Ų5632.5 Ų32.521%0.21119%0.194CC..EExtended strand (participates in β ladder)trans-143.3129.3173.4-68.5-66178-100.96.1110.9C103 I157 I158 L190 L192C103-R150 PolarHBondContact O-NH1 3.41Å; R150-I157 WeakPolarHBondContact O-CG1 3.38Å; R150-I158 PolarHBondContact N-O 3.05Å; R150-I158 PolarHBondContact O-N 2.78Å; R150-L190 HydrophobicContact CB-CD1 3.77Å; R150-L190 HydrophobicContact CG-CD1 3.54Å; R150-L192 HydrophobicContact CB-CD1 3.61Å; R150-L192 HydrophobicContact CB-CG 3.98Å
151F98.7Very high98.2Very high9 Ų929.3 Ų29.34%0.03917%0.167CC..EExtended strand (participates in β ladder)trans-69.2134.7171.5-71.5-83.8000110.4A106 A113 I123 D153 I157 I171 L192A106-F151 HydrophobicContact CB-CB 4.35Å; A106-F151 HydrophobicContact CB-CD1 4.16Å; A106-F151 HydrophobicContact CB-CD2 3.85Å; A106-F151 HydrophobicContact CB-CE1 4.38Å; A106-F151 HydrophobicContact CB-CE2 4.1Å; A106-F151 HydrophobicContact CB-CG 3.87Å; A106-F151 HydrophobicContact CB-CZ 4.35Å; A113-F151 HydrophobicContact CB-CE2 3.53Å; A113-F151 HydrophobicContact CB-CZ 3.56Å; I123-F151 HydrophobicContact CG2-CE1 4.42Å; I123-F151 HydrophobicContact CG2-CZ 4.28Å; F151-D153 WeakPolarHBondContact CD1-O 3.15Å; F151-I157 HydrophobicContact CD1-CB 4.11Å; F151-I157 HydrophobicContact CD1-CD1 4.1Å; F151-I157 HydrophobicContact CD1-CG1 4.27Å; F151-I157 HydrophobicContact CD2-CD1 4.26Å; F151-I157 HydrophobicContact CE1-CB 4.44Å; F151-I157 HydrophobicContact CE1-CD1 3.95Å; F151-I157 HydrophobicContact CE2-CD1 4.12Å; F151-I157 HydrophobicContact CG-CD1 4.26Å; F151-I157 HydrophobicContact CG-CG1 4.4Å; F151-I157 HydrophobicContact CZ-CD1 3.97Å; F151-I171 HydrophobicContact CD1-CD1 3.88Å; F151-I171 HydrophobicContact CE1-CD1 3.67Å; F151-L192 WeakPolarHBondContact O-CD1 3.32Å
152V98.1Very high98.3Very high21 Ų2127.6 Ų27.613%0.12715%0.149CC..SBendtrans-82.9-47164.4175.30000108.4Q156 I158 L192V152-Q156 HydrophobicContact CB-CB 3.96Å; V152-Q156 PolarHBondContact N-O 2.89Å; V152-I158 HydrophobicContact CG2-CD1 3.79Å; V152-I158 HydrophobicContact CG2-CG1 4.08Å; V152-L192 HydrophobicContact CG2-CD1 4.29Å; V152-L192 HydrophobicContact CG2-CD2 4.26Å
153D97.3Very high98.3Very high71 Ų7128 Ų2838%0.3815%0.152SC..SBendtrans-152-163.117359.936.3000109.7F151 N155 Q156F151-D153 WeakPolarHBondContact CD1-O 3.15Å; D153-N155 PolarHBondContact O-N 2.92Å; D153-N155 WeakPolarHBondContact OD1-CA 3.48Å; D153-N155 PolarHBondContact OD1-N 3.31Å; D153-Q156 PolarHBondContact N-O 3.48Å; D153-Q156 PolarHBondContact OD1-N 3.43Å
154D97.1Very high98.3Very high38 Ų3824.5 Ų24.520%0.20313%0.131CC..SBendtrans-72.7-15.2179.7-79.81.2000114S108 N110 Y111 I171S108-D154 WeakPolarHBondContact CB-OD1 3.3Å; S108-D154 WeakPolarHBondContact CB-OD2 3.35Å; S108-D154 PolarHBondContact OG-OD1 3.44Å; S108-D154 PolarHBondContact OG-OD2 2.89Å; S108-D154 VanDerWaalsContact OG-OD2 3.05Å; N110-D154 PolarHBondContact ND2-OD2 3.4Å; Y111-D154 HydrophobicContact CD2-CB 4.14Å; Y111-D154 HydrophobicContact CE2-CB 3.92Å; D154-I171 WeakPolarHBondContact O-CD1 3.33Å
155N97.4Very high98.4Very high85 Ų8525.1 Ų25.146%0.45513%0.132SC..SBendtrans-110.9-17.5-175.9-70.313.7000112.7D153 I171D153-N155 PolarHBondContact O-N 2.92Å; D153-N155 WeakPolarHBondContact OD1-CA 3.48Å; D153-N155 PolarHBondContact OD1-N 3.31Å; N155-I171 WeakPolarHBondContact O-CB 3.31Å; N155-I171 WeakPolarHBondContact O-CG1 3.28Å; N155-I171 PolarHBondContact O-N 2.97Å
156Q98.3Very high98.4Very high64 Ų6422.8 Ų22.830%0.29912%0.123SC..EExtended strand (participates in β ladder)trans-126.1133.8-177.4-69.1-172-12.900112.6V152 D153 L168 W169V152-Q156 HydrophobicContact CB-CB 3.96Å; V152-Q156 PolarHBondContact N-O 2.89Å; D153-Q156 PolarHBondContact N-O 3.48Å; D153-Q156 PolarHBondContact OD1-N 3.43Å; Q156-L168 HydrophobicContact CB-CD1 4.21Å; Q156-W169 WeakPolarHBondContact CA-O 3.24Å
157I98.8Very high98.4Very high0 Ų022.7 Ų22.70%012%0.123CC..EExtended strand (participates in β ladder)trans-135141.5174.3-169.7168.6000110A113 I123 L139 C149 R150 F151 W169 I171A113-I157 HydrophobicContact CB-CD1 3.56Å; I123-I157 HydrophobicContact CD1-CG2 4.29Å; L139-I157 HydrophobicContact CD1-CG2 3.5Å; C149-I157 HydrophobicContact CB-CD1 4.04Å; C149-I157 HydrophobicContact CB-CG1 4.42Å; R150-I157 WeakPolarHBondContact O-CG1 3.38Å; F151-I157 HydrophobicContact CD1-CB 4.11Å; F151-I157 HydrophobicContact CD1-CD1 4.1Å; F151-I157 HydrophobicContact CD1-CG1 4.27Å; F151-I157 HydrophobicContact CD2-CD1 4.26Å; F151-I157 HydrophobicContact CE1-CB 4.44Å; F151-I157 HydrophobicContact CE1-CD1 3.95Å; F151-I157 HydrophobicContact CE2-CD1 4.12Å; F151-I157 HydrophobicContact CG-CD1 4.26Å; F151-I157 HydrophobicContact CG-CG1 4.4Å; F151-I157 HydrophobicContact CZ-CD1 3.97Å; I157-W169 HydrophobicContact CG2-CB 3.84Å; I157-W169 HydrophobicContact CG2-CG 4.31Å; I157-W169 PolarHBondContact N-O 2.89Å; I157-W169 PolarHBondContact O-N 2.88Å; I157-I171 HydrophobicContact CB-CD1 4.11Å; I157-I171 HydrophobicContact CB-CG1 4.43Å; I157-I171 HydrophobicContact CG2-CD1 4.12Å; I157-I171 HydrophobicContact CG2-CG1 3.92Å
158I98.8Very high98.4Very high0 Ų022.5 Ų22.50%012%0.121CC..EExtended strand (participates in β ladder)trans-105136172.4-64.7169000108.9C149 R150 V152 A167 L168 L190 L192 F199 V213C149-I158 CarbonylContact C-O 3.59Å; C149-I158 VanDerWaalsContact CA-O 3.24Å; C149-I158 WeakPolarHBondContact CA-O 3.4Å; R150-I158 PolarHBondContact N-O 3.05Å; R150-I158 PolarHBondContact O-N 2.78Å; V152-I158 HydrophobicContact CG2-CD1 3.79Å; V152-I158 HydrophobicContact CG2-CG1 4.08Å; I158-A167 CarbonylContact C-O 3.56Å; I158-A167 VanDerWaalsContact CA-O 3.26Å; I158-A167 WeakPolarHBondContact CA-O 3.45Å; I158-L168 HydrophobicContact CD1-CD1 4.17Å; I158-L168 HydrophobicContact CG1-CB 4.4Å; I158-L168 HydrophobicContact CG1-CD1 3.56Å; I158-L190 HydrophobicContact CG2-CD1 4.49Å; I158-L190 HydrophobicContact CG2-CD2 3.85Å; I158-L192 HydrophobicContact CD1-CD2 3.63Å; I158-F199 HydrophobicContact CD1-CD1 3.97Å; I158-F199 HydrophobicContact CD1-CE1 4.33Å; I158-F199 HydrophobicContact CD1-CG 4.46Å; I158-F199 HydrophobicContact CG2-CD2 4.47Å; I158-F199 HydrophobicContact CG2-CE1 4.4Å; I158-F199 HydrophobicContact CG2-CE2 4.28Å; I158-F199 HydrophobicContact CG2-CZ 4.24Å; I158-V213 HydrophobicContact CD1-CG1 4.24Å; I158-V213 HydrophobicContact CD1-CG2 3.79Å
159T98.8Very high98.4Very high0 Ų022.3 Ų22.30%012%0.118CC..EExtended strand (participates in β ladder)trans-122.7151.4176.957.50000111.5C121 H142 L146 C148 C149 C166 A167 W169C121-T159 HydrophobicContact CB-CG2 4.05Å; H142-T159 PolarHBondContact NE2-OG1 2.84Å; L146-T159 HydrophobicContact CD1-CG2 3.88Å; L146-T159 HydrophobicContact CD2-CG2 4.45Å; C148-T159 WeakPolarHBondContact O-CA 3.18Å; C149-T159 HydrophobicContact CB-CG2 4.06Å; T159-C166 CarbonylContact O-C 3.52Å; T159-C166 WeakPolarHBondContact O-CA 3.28Å; T159-C166 VanDerWaalsContact O-CB 3.23Å; T159-C166 WeakPolarHBondContact O-CB 3.28Å; T159-A167 PolarHBondContact N-O 2.75Å; T159-A167 PolarHBondContact O-N 3.1Å; T159-W169 PolarHBondContact OG1-NE1 3.24Å
160S98.7Very high98.4Very high0 Ų024.4 Ų24.40%013%0.13CC..EExtended strand (participates in β ladder)trans-119.2148.9165.956.70000110.2S147 C148S147-S160 PolarHBondContact N-O 3.27Å; S147-S160 VanDerWaalsContact OG-C 3.3Å; S147-S160 WeakPolarHBondContact OG-CB 3.49Å; S147-S160 PolarHBondContact OG-O 3.09Å; S147-S160 VanDerWaalsContact OG-O 3.09Å; S147-S160 PolarHBondContact OG-OG 3.14Å; C148-S160 VanDerWaalsContact CB-OG 3.24Å; C148-S160 WeakPolarHBondContact CB-OG 3.48Å; C148-S160 PolarHBondContact N-OG 2.98Å; C148-S160 VanDerWaalsContact N-OG 3.17Å; C148-S160 PolarHBondContact O-N 3.04Å
161S98.8Very high98.4Very high0 Ų022.2 Ų22.20%012%0.122CC..EExtended strand (participates in β ladder)trans-138.4154.7-172.4174.60000113H142 G144 Y145 D163 T164 T165 V187H142-S161 VanDerWaalsContact CE1-CB 3.46Å; H142-S161 WeakPolarHBondContact CE1-CB 3.33Å; H142-S161 WeakPolarHBondContact ND1-CB 3.37Å; H142-S161 PolarHBondContact ND1-OG 3.01Å; G144-S161 PolarHBondContact O-OG 3.24Å; Y145-S161 CarbonylContact O-C 3.55Å; Y145-S161 VanDerWaalsContact O-CA 3.24Å; Y145-S161 WeakPolarHBondContact O-CA 3.46Å; Y145-S161 PolarHBondContact O-OG 2.94Å; S161-D163 VanDerWaalsContact CB-OD1 3.31Å; S161-D163 WeakPolarHBondContact CB-OD1 3.27Å; S161-D163 PolarHBondContact O-N 3.48Å; S161-D163 PolarHBondContact OG-N 2.9Å; S161-D163 VanDerWaalsContact OG-N 3.12Å; S161-D163 PolarHBondContact OG-OD1 3.48Å; S161-D163 PolarHBondContact OG-OD2 3.09Å; S161-T164 PolarHBondContact O-N 2.52Å; S161-T165 PolarHBondContact N-O 3.49Å; S161-V187 PolarHBondContact O-N 3.14Å
162G98.5Very high98.2Very high12 Ų1228.2 Ų28.212%0.12415%0.15CC..THydrogen-bonded Turntrans-66.9-4.6168.200000114Y145 T164Y145-G162 PolarHBondContact O-N 2.95Å; G162-T164 PolarHBondContact O-N 2.87Å
163D98.4Very high98.2Very high26 Ų2631.1 Ų31.114%0.13917%0.168CC..THydrogen-bonded Turntrans-80.913.4169.662.830.7000114.2H142 T143 S161 T165H142-D163 VanDerWaalsContact CA-OD2 3.28Å; H142-D163 WeakPolarHBondContact CA-OD2 3.4Å; H142-D163 VanDerWaalsContact CB-OD2 3.29Å; H142-D163 WeakPolarHBondContact CB-OD2 3.33Å; H142-D163 IonicContact CE1-OD2 2.7Å; H142-D163 IonicContact CG-OD2 3.59Å; H142-D163 IonicContact ND1-OD1 2.75Å; H142-D163 IonicContact ND1-OD2 3.75Å; H142-D163 PolarHBondContact ND1-OD2 3.29Å; T143-D163 PolarHBondContact N-OD2 3.3Å; T143-D163 VanDerWaalsContact OG1-CB 3.29Å; T143-D163 WeakPolarHBondContact OG1-CB 3.1Å; S161-D163 VanDerWaalsContact CB-OD1 3.31Å; S161-D163 WeakPolarHBondContact CB-OD1 3.27Å; S161-D163 PolarHBondContact O-N 3.48Å; S161-D163 PolarHBondContact OG-N 2.9Å; S161-D163 VanDerWaalsContact OG-N 3.12Å; S161-D163 PolarHBondContact OG-OD1 3.48Å; S161-D163 PolarHBondContact OG-OD2 3.09Å; D163-T165 VanDerWaalsContact C-N 3.27Å; D163-T165 PolarHBondContact O-N 2.59Å; D163-T165 WeakPolarHBondContact OD1-CB 3.34Å; D163-T165 PolarHBondContact OD1-N 3.35Å; D163-T165 PolarHBondContact OD1-OG1 2.99Å
164T98.6Very high98.2Very high48 Ų4828.4 Ų28.429%0.29416%0.157SC..SBendtrans72.38.5-179.377.70000115.3S161 G162 G185S161-T164 PolarHBondContact O-N 2.52Å; G162-T164 PolarHBondContact O-N 2.87Å; T164-G185 WeakPolarHBondContact CG2-O 3.46Å
165T98.6Very high98.2Very high25 Ų2532.7 Ų32.715%0.15318%0.176CC..EExtended strand (participates in β ladder)trans-116.6156-179.274.50000113.3H142 S161 D163 T179 A181H142-T165 PolarHBondContact CE1-OG1 3.32Å; S161-T165 PolarHBondContact N-O 3.49Å; D163-T165 VanDerWaalsContact C-N 3.27Å; D163-T165 PolarHBondContact O-N 2.59Å; D163-T165 WeakPolarHBondContact OD1-CB 3.34Å; D163-T165 PolarHBondContact OD1-N 3.35Å; D163-T165 PolarHBondContact OD1-OG1 2.99Å; T165-T179 HydrophobicContact CG2-CG2 4.41Å; T165-A181 HydrophobicContact CG2-CB 4.46Å
166C98.8Very high98.2Very high1 Ų131.6 Ų31.61%0.00717%0.168CC..EExtended strand (participates in β ladder)trans-108.9159.3157.6-57.90000109.9T159 F180 F199T159-C166 CarbonylContact O-C 3.52Å; T159-C166 WeakPolarHBondContact O-CA 3.28Å; T159-C166 VanDerWaalsContact O-CB 3.23Å; T159-C166 WeakPolarHBondContact O-CB 3.28Å; C166-F180 HydrophobicContact CB-CB 3.99Å; C166-F180 HydrophobicContact CB-CD2 4.08Å; C166-F180 HydrophobicContact CB-CG 4.46Å; C166-F180 PolarHBondContact N-O 3.26Å; C166-F180 PolarHBondContact O-N 3.14Å; C166-F199 HydrophobicContact CB-CE2 4.02Å; C166-F199 HydrophobicContact CB-CZ 3.97Å
167A98.7Very high98.2Very high0 Ų032.3 Ų32.30%018%0.177CC..EExtended strand (participates in β ladder)trans-141.4139.2-178.400000111.7I158 T159 W169 Q176 T178I158-A167 CarbonylContact C-O 3.56Å; I158-A167 VanDerWaalsContact CA-O 3.26Å; I158-A167 WeakPolarHBondContact CA-O 3.45Å; T159-A167 PolarHBondContact N-O 2.75Å; T159-A167 PolarHBondContact O-N 3.1Å; A167-W169 HydrophobicContact CB-CZ2 4.04Å; A167-Q176 HydrophobicContact CB-CG 4.02Å; A167-T178 WeakPolarHBondContact CA-O 3.35Å
168L98.8Very high98.2Very high7 Ų733.9 Ų33.94%0.03719%0.187CC..EExtended strand (participates in β ladder)trans-96.7131.9165.2177.468.3000108.3Q156 I158 Q176 T177 T178 F180 V213Q156-L168 HydrophobicContact CB-CD1 4.21Å; I158-L168 HydrophobicContact CD1-CD1 4.17Å; I158-L168 HydrophobicContact CG1-CB 4.4Å; I158-L168 HydrophobicContact CG1-CD1 3.56Å; L168-Q176 CarbonylContact O-C 3.55Å; L168-T177 PolarHBondContact O-N 3.23Å; L168-T178 PolarHBondContact N-O 3.31Å; L168-T178 PolarHBondContact O-N 2.74Å; L168-F180 HydrophobicContact CB-CE2 3.88Å; L168-F180 HydrophobicContact CB-CZ 4.33Å; L168-V213 HydrophobicContact CD1-CG1 4.35Å; L168-V213 HydrophobicContact CD2-CG1 3.95Å
169W98.8Very high98.1Very high5 Ų537.5 Ų37.52%0.01921%0.209CC..EExtended strand (participates in β ladder)trans-118.5143.1-177.6-58.784.1000111.5L139 Q156 I157 T159 A167 Q176L139-W169 HydrophobicContact CB-CD2 4.1Å; L139-W169 HydrophobicContact CB-CE3 3.92Å; L139-W169 HydrophobicContact CB-CZ3 4.18Å; L139-W169 HydrophobicContact CD1-CB 3.74Å; L139-W169 HydrophobicContact CD1-CD2 4.06Å; L139-W169 HydrophobicContact CD1-CE3 4.41Å; L139-W169 HydrophobicContact CD1-CG 3.75Å; L139-W169 HydrophobicContact CD2-CE3 4.17Å; L139-W169 HydrophobicContact CG-CD2 4.5Å; L139-W169 HydrophobicContact CG-CE3 4.4Å; Q156-W169 WeakPolarHBondContact CA-O 3.24Å; I157-W169 HydrophobicContact CG2-CB 3.84Å; I157-W169 HydrophobicContact CG2-CG 4.31Å; I157-W169 PolarHBondContact N-O 2.89Å; I157-W169 PolarHBondContact O-N 2.88Å; T159-W169 PolarHBondContact OG1-NE1 3.24Å; A167-W169 HydrophobicContact CB-CZ2 4.04Å; W169-Q176 HydrophobicContact CD2-CB 4.39Å; W169-Q176 HydrophobicContact CE3-CB 3.99Å; W169-Q176 HydrophobicContact CH2-CB 4.11Å; W169-Q176 HydrophobicContact CZ2-CB 4.5Å; W169-Q176 HydrophobicContact CZ3-CB 3.85Å
170D98.3Very high98.1Very high45 Ų4537.6 Ų37.624%0.24121%0.209CC..EExtended strand (participates in β ladder)trans-91.2114.4161.1178.6-48.7000108.1E172 T173 G174 Q175 T177D170-E172 VanDerWaalsContact C-N 3.32Å; D170-E172 PolarHBondContact O-N 3.06Å; D170-E172 WeakPolarHBondContact OD1-CA 3.4Å; D170-E172 WeakPolarHBondContact OD1-CB 3.22Å; D170-E172 PolarHBondContact OD1-N 2.86Å; D170-T173 WeakPolarHBondContact CB-OG1 3.37Å; D170-T173 VanDerWaalsContact CG-OG1 3.31Å; D170-T173 PolarHBondContact OD1-N 2.94Å; D170-T173 PolarHBondContact OD1-OG1 2.81Å; D170-G174 VanDerWaalsContact O-CA 3.27Å; D170-G174 WeakPolarHBondContact O-CA 3.16Å; D170-G174 PolarHBondContact O-N 2.8Å; D170-Q175 PolarHBondContact N-O 3.4Å; D170-Q175 PolarHBondContact O-N 3.02Å; D170-T177 PolarHBondContact N-OG1 3.23Å
171I97.8Very high98.1Very high9 Ų940.9 Ų40.95%0.04624%0.236CC..THydrogen-bonded Turntrans-70.5-31-175.2-62.1171.7000111.4I123 R137 F151 D154 N155 I157I123-I171 HydrophobicContact CD1-CB 4.07Å; I123-I171 HydrophobicContact CD1-CD1 3.77Å; I123-I171 HydrophobicContact CD1-CG1 3.52Å; I123-I171 HydrophobicContact CD1-CG2 3.54Å; I123-I171 HydrophobicContact CG2-CG2 4.44Å; R137-I171 HydrophobicContact CB-CG2 4.49Å; R137-I171 PolarHBondContact NE-O 2.86Å; F151-I171 HydrophobicContact CD1-CD1 3.88Å; F151-I171 HydrophobicContact CE1-CD1 3.67Å; D154-I171 WeakPolarHBondContact O-CD1 3.33Å; N155-I171 WeakPolarHBondContact O-CB 3.31Å; N155-I171 WeakPolarHBondContact O-CG1 3.28Å; N155-I171 PolarHBondContact O-N 2.97Å; I157-I171 HydrophobicContact CB-CD1 4.11Å; I157-I171 HydrophobicContact CB-CG1 4.43Å; I157-I171 HydrophobicContact CG2-CD1 4.12Å; I157-I171 HydrophobicContact CG2-CG1 3.92Å
172E95.9Very high98Very high135 Ų13543 Ų4363%0.63126%0.259SS*.THydrogen-bonded Turntrans-68.7-49.8-178.6-175.3174.5-176.500110.1R137 D170R137-E172 PolarHBondContact NH2-O 3.12Å; D170-E172 VanDerWaalsContact C-N 3.32Å; D170-E172 PolarHBondContact O-N 3.06Å; D170-E172 WeakPolarHBondContact OD1-CA 3.4Å; D170-E172 WeakPolarHBondContact OD1-CB 3.22Å; D170-E172 PolarHBondContact OD1-N 2.86Å
173T97.1Very high98Very high82 Ų8243.1 Ų43.150%0.50326%0.256SS..THydrogen-bonded Turntrans-82.4-21.918065.20000113.2D170 Q175D170-T173 WeakPolarHBondContact CB-OG1 3.37Å; D170-T173 VanDerWaalsContact CG-OG1 3.31Å; D170-T173 PolarHBondContact OD1-N 2.94Å; D170-T173 PolarHBondContact OD1-OG1 2.81Å; T173-Q175 PolarHBondContact O-N 3.06Å; T173-Q175 PolarHBondContact OG1-N 2.63Å
174G96.8Very high98Very high14 Ų1446.9 Ų46.914%0.14428%0.284CS..THydrogen-bonded Turntrans71.814.3-174.200000113.8D170D170-G174 VanDerWaalsContact O-CA 3.27Å; D170-G174 WeakPolarHBondContact O-CA 3.16Å; D170-G174 PolarHBondContact O-N 2.8Å
175Q97.4Very high98Very high129 Ų12945.2 Ų45.260%0.60328%0.276SS*.EExtended strand (participates in β ladder)trans-100.2150.6-176.8-64.1-63.4-36.800111.4D170 T173 T177D170-Q175 PolarHBondContact N-O 3.4Å; D170-Q175 PolarHBondContact O-N 3.02Å; T173-Q175 PolarHBondContact O-N 3.06Å; T173-Q175 PolarHBondContact OG1-N 2.63Å; Q175-T177 PolarHBondContact O-N 2.91Å
176Q97.9Very high98Very high62 Ų6246.8 Ų46.829%0.2928%0.284SS..EExtended strand (participates in β ladder)trans-74.8116.8170.6-174.7169.9-3.500109.5A167 L168 W169 T178 T179A167-Q176 HydrophobicContact CB-CG 4.02Å; L168-Q176 CarbonylContact O-C 3.55Å; W169-Q176 HydrophobicContact CD2-CB 4.39Å; W169-Q176 HydrophobicContact CE3-CB 3.99Å; W169-Q176 HydrophobicContact CH2-CB 4.11Å; W169-Q176 HydrophobicContact CZ2-CB 4.5Å; W169-Q176 HydrophobicContact CZ3-CB 3.85Å; Q176-T178 WeakPolarHBondContact CG-O 3.46Å; Q176-T178 PolarHBondContact NE2-O 3.13Å; Q176-T178 VanDerWaalsContact NE2-O 3.15Å; Q176-T179 VanDerWaalsContact NE2-CB 3.33Å; Q176-T179 PolarHBondContact NE2-OG1 2.58Å
177T97.8Very high98Very high79 Ų7946.7 Ų46.749%0.48528%0.284SS..EExtended strand (participates in β ladder)trans-80.2-36177.6-46.60000111.3L168 D170 Q175L168-T177 PolarHBondContact O-N 3.23Å; D170-T177 PolarHBondContact N-OG1 3.23Å; Q175-T177 PolarHBondContact O-N 2.91Å
178T98.4Very high98Very high33 Ų3349 Ų4920%0.20230%0.295CS..EExtended strand (participates in β ladder)trans-149.2143.6-177.4-520000111A167 L168 Q176 F180A167-T178 WeakPolarHBondContact CA-O 3.35Å; L168-T178 PolarHBondContact N-O 3.31Å; L168-T178 PolarHBondContact O-N 2.74Å; Q176-T178 WeakPolarHBondContact CG-O 3.46Å; Q176-T178 PolarHBondContact NE2-O 3.13Å; Q176-T178 VanDerWaalsContact NE2-O 3.15Å; T178-F180 HydrophobicContact CG2-CD1 4.48Å; T178-F180 HydrophobicContact CG2-CE1 4.03Å; T178-F180 HydrophobicContact CG2-CE2 4.27Å; T178-F180 HydrophobicContact CG2-CZ 3.89Å
179T98.4Very high98Very high76 Ų7649.2 Ų49.247%0.46630%0.297SS..EExtended strand (participates in β ladder)trans-113.1126.1172.8-46.30000109.2T165 Q176T165-T179 HydrophobicContact CG2-CG2 4.41Å; Q176-T179 VanDerWaalsContact NE2-CB 3.33Å; Q176-T179 PolarHBondContact NE2-OG1 2.58Å
180F98.7Very high98Very high1 Ų149.2 Ų49.20%0.00430%0.297CS..EExtended strand (participates in β ladder)trans-102.792.7175.6-54.8-83.5000108.3C166 L168 T178 F199 W211C166-F180 HydrophobicContact CB-CB 3.99Å; C166-F180 HydrophobicContact CB-CD2 4.08Å; C166-F180 HydrophobicContact CB-CG 4.46Å; C166-F180 PolarHBondContact N-O 3.26Å; C166-F180 PolarHBondContact O-N 3.14Å; L168-F180 HydrophobicContact CB-CE2 3.88Å; L168-F180 HydrophobicContact CB-CZ 4.33Å; T178-F180 HydrophobicContact CG2-CD1 4.48Å; T178-F180 HydrophobicContact CG2-CE1 4.03Å; T178-F180 HydrophobicContact CG2-CE2 4.27Å; T178-F180 HydrophobicContact CG2-CZ 3.89Å; F180-F199 HydrophobicContact CB-CZ 4.23Å; F180-F199 AromaticContact CD1-CE1 3.97Å; F180-F199 HydrophobicContact CD1-CE1 3.97Å; F180-F199 HydrophobicContact CD1-CZ 4.07Å; F180-F199 AromaticContact CD2-CE1 3.86Å; F180-F199 HydrophobicContact CD2-CE1 3.86Å; F180-F199 AromaticContact CD2-CZ 3.63Å; F180-F199 HydrophobicContact CD2-CZ 3.63Å; F180-F199 AromaticContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CZ 4.31Å; F180-F199 AromaticContact CE2-CE1 3.68Å; F180-F199 HydrophobicContact CE2-CE1 3.68Å; F180-F199 AromaticContact CE2-CZ 3.93Å; F180-F199 HydrophobicContact CE2-CZ 3.93Å; F180-F199 HydrophobicContact CG-CE1 4.01Å; F180-F199 AromaticContact CG-CZ 3.72Å; F180-F199 HydrophobicContact CG-CZ 3.72Å; F180-F199 AromaticContact CZ-CE1 3.65Å; F180-F199 HydrophobicContact CZ-CE1 3.65Å; F180-F199 HydrophobicContact CZ-CZ 4.28Å; F180-W211 HydrophobicContact CB-CD2 3.97Å; F180-W211 HydrophobicContact CB-CE3 3.7Å; F180-W211 HydrophobicContact CB-CH2 4.25Å; F180-W211 HydrophobicContact CB-CZ2 4.5Å; F180-W211 HydrophobicContact CB-CZ3 3.84Å; F180-W211 HydrophobicContact CD1-CB 4.07Å; F180-W211 HydrophobicContact CD1-CD2 4.19Å; F180-W211 AromaticContact CD1-CE3 3.79Å; F180-W211 HydrophobicContact CD1-CE3 3.79Å; F180-W211 HydrophobicContact CD1-CG 4.33Å; F180-W211 HydrophobicContact CE1-CB 4.33Å; F180-W211 HydrophobicContact CG-CD2 4.4Å; F180-W211 HydrophobicContact CG-CE3 4.19Å
181A97.9Very high98Very high69 Ų6947.9 Ų47.957%0.5729%0.292SS*.EExtended strand (participates in β ladder)trans-102.5137.3178.200000110.3T165T165-A181 HydrophobicContact CG2-CB 4.46Å
182G97.1Very high98Very high46 Ų4648.9 Ų48.947%0.47430%0.297SS..  trans159.2-9.4177.500000115.7K209G182-K209 WeakPolarHBondContact O-CE 3.49Å; G182-K209 PolarHBondContact O-NZ 3.16Å
183H98.5Very high98.1Very high13 Ų1342.7 Ų42.76%0.0627%0.269CS..  trans-75.7154.3164.1-79.8-69000110.8V187 S201 A203 D205 S207 K209 W211H183-V187 HydrophobicContact CB-CG2 4.06Å; H183-S201 PolarHBondContact NE2-OG 2.66Å; H183-A203 HydrophobicContact CB-CB 4.31Å; H183-A203 VanDerWaalsContact ND1-CB 3.31Å; H183-A203 WeakPolarHBondContact ND1-CB 3.42Å; H183-D205 WeakPolarHBondContact CA-OD2 3.16Å; H183-D205 WeakPolarHBondContact CB-OD2 3.16Å; H183-D205 IonicContact CE1-OD1 3.73Å; H183-D205 IonicContact CG-OD2 3.01Å; H183-D205 IonicContact ND1-OD1 2.74Å; H183-D205 PolarHBondContact ND1-OD1 2.9Å; H183-D205 IonicContact ND1-OD2 3.17Å; H183-D205 PolarHBondContact ND1-OD2 3.36Å; H183-S207 PolarHBondContact CE1-O 2.85Å; H183-K209 WeakPolarHBondContact ND1-CE 3.38Å; H183-W211 AromaticContact CD2-CZ2 3.99Å
184S98Very high98.1Very high105 Ų10542.7 Ų42.773%0.73427%0.27SS*.SBendtrans-111.65.1176.557.60000113.5D205S184-D205 PolarHBondContact N-OD2 3.29Å; S184-D205 VanDerWaalsContact OG-CB 3.28Å; S184-D205 WeakPolarHBondContact OG-CB 3.42Å
185G98.3Very high98Very high13 Ų1345.9 Ų45.913%0.13428%0.284CS..SBendtrans-144.5173.2175.500000110.6T164 V187T164-G185 WeakPolarHBondContact CG2-O 3.46Å; G185-V187 PolarHBondContact O-N 3.47Å
186D98.7Very high98Very high58 Ų5842.5 Ų42.531%0.3127%0.272SS..  trans-54.1128.1-178.4-61.416.7000110.5Y145 M188 A203 C204Y145-D186 WeakPolarHBondContact CE1-OD2 3.46Å; Y145-D186 VanDerWaalsContact OH-CB 3.27Å; Y145-D186 WeakPolarHBondContact OH-CB 3.29Å; Y145-D186 PolarHBondContact OH-OD2 3.19Å; D186-M188 HydrophobicContact CB-SD 4.44Å; D186-M188 PolarHBondContact O-N 2.81Å; D186-A203 CarbonylContact O-C 3.56Å; D186-A203 WeakPolarHBondContact O-CA 3.32Å; D186-A203 VanDerWaalsContact O-CB 3.28Å; D186-A203 WeakPolarHBondContact O-CB 3.27Å; D186-C204 HydrophobicContact CB-CB 4.4Å; D186-C204 PolarHBondContact O-N 2.81Å
187V98.8Very high97.9Very high0 Ų048.2 Ų48.20%029%0.291CS..EExtended strand (participates in β ladder)trans-82.3121.5175.9-171.50000107.4S147 S161 H183 G185 A203S147-V187 WeakPolarHBondContact CB-O 3.48Å; S147-V187 PolarHBondContact OG-O 2.8Å; S161-V187 PolarHBondContact O-N 3.14Å; H183-V187 HydrophobicContact CB-CG2 4.06Å; G185-V187 PolarHBondContact O-N 3.47Å; V187-A203 HydrophobicContact CG2-CB 4.4Å
188M98.8Very high98Very high48 Ų4846.3 Ų46.324%0.23628%0.278CS..EExtended strand (participates in β ladder)trans-97.4-34.2-171.5-66.5-59.4-72.400113S147 D186 G202 I229S147-M188 WeakPolarHBondContact CB-O 3.39Å; D186-M188 HydrophobicContact CB-SD 4.44Å; D186-M188 PolarHBondContact O-N 2.81Å; M188-G202 PolarHBondContact N-O 3.06Å; M188-I229 WeakPolarHBondContact CB-O 3.19Å
189S98.3Very high98Very high12 Ų1244.8 Ų44.88%0.08427%0.268CS..EExtended strand (participates in β ladder)trans-151.3159.4-178.9630000112.7S201 G202 N230 A231 I232S189-S201 CarbonylContact O-C 3.54Å; S189-S201 VanDerWaalsContact O-CA 3.29Å; S189-S201 WeakPolarHBondContact O-CA 3.45Å; S189-G202 PolarHBondContact N-O 3.07Å; S189-G202 PolarHBondContact O-N 3.04Å; S189-N230 VanDerWaalsContact CB-O 3.32Å; S189-N230 WeakPolarHBondContact CB-O 3.34Å; S189-N230 PolarHBondContact OG-O 3.29Å; S189-A231 VanDerWaalsContact OG-C 3.31Å; S189-A231 VanDerWaalsContact OG-CA 3.27Å; S189-A231 WeakPolarHBondContact OG-CA 3.23Å; S189-I232 WeakPolarHBondContact OG-CG2 3.42Å; S189-I232 PolarHBondContact OG-N 3.06Å; S189-I232 VanDerWaalsContact OG-N 3.15Å
190L98.7Very high98Very high4 Ų441.1 Ų41.12%0.02125%0.246CC..EExtended strand (participates in β ladder)trans-140.9154.2172.670.587000111C148 R150 I158 F199 V200C148-L190 HydrophobicContact CB-CD2 4.42Å; C148-L190 HydrophobicContact CB-CG 4.14Å; R150-L190 HydrophobicContact CB-CD1 3.77Å; R150-L190 HydrophobicContact CG-CD1 3.54Å; I158-L190 HydrophobicContact CG2-CD1 4.49Å; I158-L190 HydrophobicContact CG2-CD2 3.85Å; L190-F199 HydrophobicContact CB-CD2 4.33Å; L190-V200 CarbonylContact C-O 3.47Å; L190-V200 WeakPolarHBondContact CA-O 3.35Å; L190-V200 WeakPolarHBondContact CB-O 3.39Å
191S98.8Very high98Very high18 Ų1841.1 Ų41.113%0.12625%0.246CC..EExtended strand (participates in β ladder)trans-137.3133.9174-172.40000109.6F199 V200 F234S191-F199 WeakPolarHBondContact O-CA 3.46Å; S191-F199 WeakPolarHBondContact O-CB 3.16Å; S191-V200 PolarHBondContact N-O 3.05Å; S191-V200 PolarHBondContact O-N 2.85Å; S191-F234 WeakPolarHBondContact O-CD2 3.49Å; S191-F234 WeakPolarHBondContact O-CE2 3.43Å; S191-F234 PolarHBondContact OG-N 3.44Å
192L98.6Very high98.1Very high29 Ų2937.8 Ų37.815%0.15222%0.219CC..EExtended strand (participates in β ladder)trans-82141.6175-70.9170000110.4R150 F151 V152 I158 F199 F234R150-L192 HydrophobicContact CB-CD1 3.61Å; R150-L192 HydrophobicContact CB-CG 3.98Å; F151-L192 WeakPolarHBondContact O-CD1 3.32Å; V152-L192 HydrophobicContact CG2-CD1 4.29Å; V152-L192 HydrophobicContact CG2-CD2 4.26Å; I158-L192 HydrophobicContact CD1-CD2 3.63Å; L192-F199 HydrophobicContact CD2-CB 3.85Å; L192-F234 WeakPolarHBondContact O-CD2 3.31Å
193A98Very high98.2Very high5 Ų535.6 Ų35.64%0.04120%0.196CC..  trans-64.1153.6169.200000110D195 T196 L198 F234A193-D195 WeakPolarHBondContact CB-OD1 3.27Å; A193-D195 PolarHBondContact O-N 3.29Å; A193-D195 VanDerWaalsContact O-N 3.11Å; A193-T196 WeakPolarHBondContact O-CA 3.31Å; A193-T196 PolarHBondContact O-N 3.32Å; A193-L198 HydrophobicContact CB-CB 4.1Å; A193-L198 WeakPolarHBondContact CB-O 3.23Å; A193-L198 PolarHBondContact N-O 2.95Å; A193-F234 HydrophobicContact CB-CD1 4.46Å; A193-F234 HydrophobicContact CB-CD2 4.32Å; A193-F234 HydrophobicContact CB-CE1 4.06Å; A193-F234 HydrophobicContact CB-CE2 3.88Å; A193-F234 HydrophobicContact CB-CZ 3.74Å; A193-F234 VanDerWaalsContact N-CE2 3.26Å
194P96.6Very high98.2Very high82 Ų8236.8 Ų36.853%0.53221%0.205SC..THydrogen-bonded Turntrans-57.1-27.2178.1-26.734.9000114.5P236P194-P236 WeakPolarHBondContact CG-O 3.47Å
195D95.1Very high98.2Very high82 Ų8233.5 Ų33.544%0.43918%0.179SC..THydrogen-bonded Turntrans-91-0.5176.473.5-6.8000113.7A193 R197A193-D195 WeakPolarHBondContact CB-OD1 3.27Å; A193-D195 PolarHBondContact O-N 3.29Å; A193-D195 VanDerWaalsContact O-N 3.11Å; D195-R197 HydrophobicContact CB-CG 4.43Å; D195-R197 PolarHBondContact O-N 2.75Å; D195-R197 PolarHBondContact OD1-N 2.71Å; D195-R197 WeakPolarHBondContact OD2-CD 3.45Å
196T96.6Very high98.2Very high58 Ų5833.9 Ų33.936%0.35618%0.181SC..SBendtrans58.68.2-178.165.30000116A193A193-T196 WeakPolarHBondContact O-CA 3.31Å; A193-T196 PolarHBondContact O-N 3.32Å
197R96.9Very high98.2Very high182 Ų18231.5 Ų31.569%0.68717%0.169SC*.SBendtrans-80.4-32.6-179.5-64.4-176.2179.2178.2-0.6112.5D195 V213D195-R197 HydrophobicContact CB-CG 4.43Å; D195-R197 PolarHBondContact O-N 2.75Å; D195-R197 PolarHBondContact OD1-N 2.71Å; D195-R197 WeakPolarHBondContact OD2-CD 3.45Å; R197-V213 WeakPolarHBondContact O-CB 3.23Å; R197-V213 WeakPolarHBondContact O-CG2 3.41Å; R197-V213 PolarHBondContact O-N 2.72Å
198L98.5Very high98.2Very high39 Ų3931.6 Ų31.620%0.20417%0.17CC..EExtended strand (participates in β ladder)trans-118.3156.4179.6-55.5176.3000109.7A193 L210 W211 D212A193-L198 HydrophobicContact CB-CB 4.1Å; A193-L198 WeakPolarHBondContact CB-O 3.23Å; A193-L198 PolarHBondContact N-O 2.95Å; L198-L210 HydrophobicContact CB-CD1 3.97Å; L198-L210 HydrophobicContact CD1-CD1 4.15Å; L198-L210 HydrophobicContact CD1-CD2 4.29Å; L198-W211 VanDerWaalsContact CA-O 3.24Å; L198-W211 WeakPolarHBondContact CA-O 3.37Å; L198-D212 HydrophobicContact CD2-CB 4.02Å
199F98.8Very high98.2Very high0 Ų030.4 Ų30.40%016%0.163CC..EExtended strand (participates in β ladder)trans-138.8156.9163.776.5-85.8000110.3I158 C166 F180 L190 S191 L192 W211 V213I158-F199 HydrophobicContact CD1-CD1 3.97Å; I158-F199 HydrophobicContact CD1-CE1 4.33Å; I158-F199 HydrophobicContact CD1-CG 4.46Å; I158-F199 HydrophobicContact CG2-CD2 4.47Å; I158-F199 HydrophobicContact CG2-CE1 4.4Å; I158-F199 HydrophobicContact CG2-CE2 4.28Å; I158-F199 HydrophobicContact CG2-CZ 4.24Å; C166-F199 HydrophobicContact CB-CE2 4.02Å; C166-F199 HydrophobicContact CB-CZ 3.97Å; F180-F199 HydrophobicContact CB-CZ 4.23Å; F180-F199 AromaticContact CD1-CE1 3.97Å; F180-F199 HydrophobicContact CD1-CE1 3.97Å; F180-F199 HydrophobicContact CD1-CZ 4.07Å; F180-F199 AromaticContact CD2-CE1 3.86Å; F180-F199 HydrophobicContact CD2-CE1 3.86Å; F180-F199 AromaticContact CD2-CZ 3.63Å; F180-F199 HydrophobicContact CD2-CZ 3.63Å; F180-F199 AromaticContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CZ 4.31Å; F180-F199 AromaticContact CE2-CE1 3.68Å; F180-F199 HydrophobicContact CE2-CE1 3.68Å; F180-F199 AromaticContact CE2-CZ 3.93Å; F180-F199 HydrophobicContact CE2-CZ 3.93Å; F180-F199 HydrophobicContact CG-CE1 4.01Å; F180-F199 AromaticContact CG-CZ 3.72Å; F180-F199 HydrophobicContact CG-CZ 3.72Å; F180-F199 AromaticContact CZ-CE1 3.65Å; F180-F199 HydrophobicContact CZ-CE1 3.65Å; F180-F199 HydrophobicContact CZ-CZ 4.28Å; L190-F199 HydrophobicContact CB-CD2 4.33Å; S191-F199 WeakPolarHBondContact O-CA 3.46Å; S191-F199 WeakPolarHBondContact O-CB 3.16Å; L192-F199 HydrophobicContact CD2-CB 3.85Å; F199-W211 HydrophobicContact CD1-CB 3.68Å; F199-W211 HydrophobicContact CD1-CG 4.42Å; F199-W211 HydrophobicContact CD2-CB 4.46Å; F199-W211 AromaticContact CD2-CD1 3.8Å; F199-W211 HydrophobicContact CD2-CG 4.43Å; F199-W211 HydrophobicContact CE1-CB 3.27Å; F199-W211 AromaticContact CE1-CG 3.82Å; F199-W211 HydrophobicContact CE1-CG 3.82Å; F199-W211 HydrophobicContact CE2-CB 4.11Å; F199-W211 AromaticContact CE2-CD1 3.28Å; F199-W211 AromaticContact CE2-CG 3.81Å; F199-W211 HydrophobicContact CE2-CG 3.81Å; F199-W211 AromaticContact CE2-NE1 3.93Å; F199-W211 HydrophobicContact CG-CB 4.27Å; F199-W211 HydrophobicContact CZ-CB 3.5Å; F199-W211 VanDerWaalsContact CZ-CB 3.5Å; F199-W211 AromaticContact CZ-CD1 3.45Å; F199-W211 VanDerWaalsContact CZ-CD1 3.45Å; F199-W211 HydrophobicContact CZ-CD2 4.27Å; F199-W211 AromaticContact CZ-CG 3.46Å; F199-W211 HydrophobicContact CZ-CG 3.46Å; F199-W211 VanDerWaalsContact CZ-CG 3.46Å; F199-W211 PolarHBondContact N-O 3.38Å; F199-W211 PolarHBondContact O-N 2.91Å; F199-V213 HydrophobicContact CD1-CG2 3.79Å; F199-V213 HydrophobicContact CE1-CG2 4.44Å
200V98.9Very high98.2Very high0 Ų030.1 Ų30.10%016%0.161CC..EExtended strand (participates in β ladder)trans-113.5145.2171.6-67.50000110.1L190 S191 K209 L210 I232 F234 F241L190-V200 CarbonylContact C-O 3.47Å; L190-V200 WeakPolarHBondContact CA-O 3.35Å; L190-V200 WeakPolarHBondContact CB-O 3.39Å; S191-V200 PolarHBondContact N-O 3.05Å; S191-V200 PolarHBondContact O-N 2.85Å; V200-K209 CarbonylContact C-O 3.58Å; V200-K209 WeakPolarHBondContact CA-O 3.38Å; V200-L210 HydrophobicContact CG1-CB 4.32Å; V200-L210 HydrophobicContact CG1-CD1 3.58Å; V200-I232 HydrophobicContact CB-CD1 3.63Å; V200-I232 HydrophobicContact CB-CG1 4.4Å; V200-I232 HydrophobicContact CG2-CD1 3.41Å; V200-I232 VanDerWaalsContact CG2-CD1 3.41Å; V200-I232 HydrophobicContact CG2-CG1 3.63Å; V200-I232 HydrophobicContact CG2-CG2 4.3Å; V200-F234 HydrophobicContact CB-CE2 4.15Å; V200-F234 HydrophobicContact CB-CZ 4.38Å; V200-F234 HydrophobicContact CG1-CE1 4.32Å; V200-F234 HydrophobicContact CG1-CE2 3.89Å; V200-F234 HydrophobicContact CG1-CZ 3.62Å; V200-F234 HydrophobicContact CG2-CD2 3.85Å; V200-F234 HydrophobicContact CG2-CE2 3.59Å; V200-F234 HydrophobicContact CG2-CZ 4.15Å; V200-F241 HydrophobicContact CG1-CD1 3.97Å; V200-F241 HydrophobicContact CG1-CE1 4.16Å; V200-F241 HydrophobicContact CG1-CG 4.26Å; V200-F241 HydrophobicContact CG2-CB 4.32Å; V200-F241 HydrophobicContact CG2-CD2 4.46Å; V200-F241 HydrophobicContact CG2-CG 4.29Å
201S98.9Very high98.2Very high0 Ų030.1 Ų30.10%016%0.161CC..EExtended strand (participates in β ladder)trans-124.9143.3172.558.50000111H183 S189 A208 K209 W211H183-S201 PolarHBondContact NE2-OG 2.66Å; S189-S201 CarbonylContact O-C 3.54Å; S189-S201 VanDerWaalsContact O-CA 3.29Å; S189-S201 WeakPolarHBondContact O-CA 3.45Å; S201-A208 CarbonylContact O-C 3.51Å; S201-A208 WeakPolarHBondContact O-CA 3.47Å; S201-K209 PolarHBondContact N-O 2.87Å; S201-K209 PolarHBondContact O-N 3.14Å; S201-W211 PolarHBondContact OG-NE1 2.77Å
202G98.8Very high98.2Very high0 Ų030.3 Ų30.30%016%0.16CC..EExtended strand (participates in β ladder)trans-115.1140.3171.700000110.6M188 S189 I229M188-G202 PolarHBondContact N-O 3.06Å; S189-G202 PolarHBondContact N-O 3.07Å; S189-G202 PolarHBondContact O-N 3.04Å; G202-I229 CarbonylContact C-O 3.52Å
203A98.8Very high98.2Very high0 Ų029.6 Ų29.60%016%0.157CC..EExtended strand (participates in β ladder)trans-136.7171.1-172.700000113.4H183 D186 V187 D205 A206 S207 I229H183-A203 HydrophobicContact CB-CB 4.31Å; H183-A203 VanDerWaalsContact ND1-CB 3.31Å; H183-A203 WeakPolarHBondContact ND1-CB 3.42Å; D186-A203 CarbonylContact O-C 3.56Å; D186-A203 WeakPolarHBondContact O-CA 3.32Å; D186-A203 VanDerWaalsContact O-CB 3.28Å; D186-A203 WeakPolarHBondContact O-CB 3.27Å; V187-A203 HydrophobicContact CG2-CB 4.4Å; A203-D205 PolarHBondContact O-N 2.93Å; A203-A206 PolarHBondContact O-N 2.68Å; A203-S207 PolarHBondContact N-O 2.93Å; A203-I229 PolarHBondContact O-N 3.42Å
204C98.8Very high98.1Very high37 Ų3740.7 Ų40.725%0.2520%0.198CC..THydrogen-bonded Turntrans-71.60.1173.6-63.10000113.9D186 A206 D228D186-C204 HydrophobicContact CB-CB 4.4Å; D186-C204 PolarHBondContact O-N 2.81Å; C204-A206 PolarHBondContact O-N 2.79Å; C204-D228 HydrophobicContact CB-CB 4.32Å; C204-D228 VanDerWaalsContact SG-CG 3.56Å; C204-D228 PolarHBondContact SG-OD2 2.88Å
205D98.4Very high98.1Very high36 Ų3641.6 Ų41.619%0.19320%0.195CC..THydrogen-bonded Turntrans-8613.1169.663.820.1000113.2H183 S184 A203 S207H183-D205 WeakPolarHBondContact CA-OD2 3.16Å; H183-D205 WeakPolarHBondContact CB-OD2 3.16Å; H183-D205 IonicContact CE1-OD1 3.73Å; H183-D205 IonicContact CG-OD2 3.01Å; H183-D205 IonicContact ND1-OD1 2.74Å; H183-D205 PolarHBondContact ND1-OD1 2.9Å; H183-D205 IonicContact ND1-OD2 3.17Å; H183-D205 PolarHBondContact ND1-OD2 3.36Å; S184-D205 PolarHBondContact N-OD2 3.29Å; S184-D205 VanDerWaalsContact OG-CB 3.28Å; S184-D205 WeakPolarHBondContact OG-CB 3.42Å; A203-D205 PolarHBondContact O-N 2.93Å; D205-S207 VanDerWaalsContact CG-OG 3.27Å; D205-S207 PolarHBondContact O-N 2.92Å; D205-S207 VanDerWaalsContact O-N 3.1Å; D205-S207 WeakPolarHBondContact OD1-CA 3.47Å; D205-S207 VanDerWaalsContact OD1-CB 3.3Å; D205-S207 WeakPolarHBondContact OD1-CB 3.38Å; D205-S207 PolarHBondContact OD1-N 3.39Å; D205-S207 PolarHBondContact OD1-OG 2.91Å; D205-S207 PolarHBondContact OD2-OG 3.15Å
206A98.4Very high98.1Very high21 Ų2138.6 Ų38.617%0.17418%0.183CC..SBendtrans56.418.9-175.800000114.4A203 C204 H225 S227A203-A206 PolarHBondContact O-N 2.68Å; C204-A206 PolarHBondContact O-N 2.79Å; A206-H225 HydrophobicContact CB-CB 4.36Å; A206-S227 WeakPolarHBondContact CA-O 3.28Å; A206-S227 WeakPolarHBondContact CB-O 3.42Å
207S98.5Very high98.1Very high9 Ų941.5 Ų41.56%0.06319%0.194CC..EExtended strand (participates in β ladder)trans-116.5147.8177.882.60000112.2H183 A203 D205 F222 I229H183-S207 PolarHBondContact CE1-O 2.85Å; A203-S207 PolarHBondContact N-O 2.93Å; D205-S207 VanDerWaalsContact CG-OG 3.27Å; D205-S207 PolarHBondContact O-N 2.92Å; D205-S207 VanDerWaalsContact O-N 3.1Å; D205-S207 WeakPolarHBondContact OD1-CA 3.47Å; D205-S207 VanDerWaalsContact OD1-CB 3.3Å; D205-S207 WeakPolarHBondContact OD1-CB 3.38Å; D205-S207 PolarHBondContact OD1-N 3.39Å; D205-S207 PolarHBondContact OD1-OG 2.91Å; D205-S207 PolarHBondContact OD2-OG 3.15Å; S207-F222 WeakPolarHBondContact CA-O 3.45Å; S207-I229 VanDerWaalsContact C-CD1 3.49Å
208A98.8Very high98.2Very high1 Ų135.1 Ų35.11%0.00818%0.177CC..EExtended strand (participates in β ladder)trans-107.1140.9165.900000109.6S201 T221 F222 I229 I232 F241 T243S201-A208 CarbonylContact O-C 3.51Å; S201-A208 WeakPolarHBondContact O-CA 3.47Å; A208-T221 CarbonylContact O-C 3.59Å; A208-T221 WeakPolarHBondContact O-CA 3.24Å; A208-F222 HydrophobicContact CB-CB 4.3Å; A208-F222 PolarHBondContact N-O 3.19Å; A208-F222 PolarHBondContact O-N 3.09Å; A208-I229 HydrophobicContact CB-CD1 4.14Å; A208-I232 HydrophobicContact CB-CD1 3.9Å; A208-F241 HydrophobicContact CB-CE2 3.81Å; A208-F241 HydrophobicContact CB-CZ 4.08Å; A208-T243 HydrophobicContact CB-CG2 4.18Å
209K98.9Very high98.2Very high24 Ų2438.9 Ų38.910%0.10419%0.189CC..EExtended strand (participates in β ladder)trans-122.8140.3179.8-69.9178.5-169.8-82.90111G182 H183 V200 S201 W211 Q220 T221G182-K209 WeakPolarHBondContact O-CE 3.49Å; G182-K209 PolarHBondContact O-NZ 3.16Å; H183-K209 WeakPolarHBondContact ND1-CE 3.38Å; V200-K209 CarbonylContact C-O 3.58Å; V200-K209 WeakPolarHBondContact CA-O 3.38Å; S201-K209 PolarHBondContact N-O 2.87Å; S201-K209 PolarHBondContact O-N 3.14Å; K209-W211 HydrophobicContact CB-CZ2 3.75Å; K209-W211 HydrophobicContact CD-CH2 4.08Å; K209-W211 HydrophobicContact CD-CZ2 3.56Å; K209-W211 HydrophobicContact CG-CZ2 4.28Å; K209-Q220 WeakPolarHBondContact CA-O 3.49Å; K209-T221 HydrophobicContact CG-CG2 4.07Å; K209-T221 PolarHBondContact NZ-OG1 3.09Å
210L98.9Very high98.2Very high6 Ų641.2 Ų41.23%0.03120%0.2CC..EExtended strand (participates in β ladder)trans-99.8128.1172.7179.874.6000109.2L198 V200 C218 R219 Q220 F222 F234 L255L198-L210 HydrophobicContact CB-CD1 3.97Å; L198-L210 HydrophobicContact CD1-CD1 4.15Å; L198-L210 HydrophobicContact CD1-CD2 4.29Å; V200-L210 HydrophobicContact CG1-CB 4.32Å; V200-L210 HydrophobicContact CG1-CD1 3.58Å; L210-C218 CarbonylContact O-C 3.5Å; L210-C218 WeakPolarHBondContact O-CA 3.17Å; L210-R219 HydrophobicContact CD2-CB 4.06Å; L210-R219 HydrophobicContact CG-CB 4.39Å; L210-R219 PolarHBondContact O-N 3.45Å; L210-Q220 HydrophobicContact CB-CB 4.21Å; L210-Q220 PolarHBondContact N-O 2.97Å; L210-F222 HydrophobicContact CB-CE2 4.08Å; L210-F234 HydrophobicContact CD1-CZ 4.1Å; L210-L255 HydrophobicContact CD1-CD1 4.22Å; L210-L255 HydrophobicContact CD1-CD2 4.16Å; L210-L255 HydrophobicContact CD2-CD1 4.16Å; L210-L255 HydrophobicContact CD2-CD2 4.06Å
211W98.8Very high98.1Very high3 Ų343.4 Ų43.41%0.01121%0.213CC..EExtended strand (participates in β ladder)trans-121.5141.7-175.9-5493.3000110.9F180 H183 L198 F199 S201 K209 C218F180-W211 HydrophobicContact CB-CD2 3.97Å; F180-W211 HydrophobicContact CB-CE3 3.7Å; F180-W211 HydrophobicContact CB-CH2 4.25Å; F180-W211 HydrophobicContact CB-CZ2 4.5Å; F180-W211 HydrophobicContact CB-CZ3 3.84Å; F180-W211 HydrophobicContact CD1-CB 4.07Å; F180-W211 HydrophobicContact CD1-CD2 4.19Å; F180-W211 AromaticContact CD1-CE3 3.79Å; F180-W211 HydrophobicContact CD1-CE3 3.79Å; F180-W211 HydrophobicContact CD1-CG 4.33Å; F180-W211 HydrophobicContact CE1-CB 4.33Å; F180-W211 HydrophobicContact CG-CD2 4.4Å; F180-W211 HydrophobicContact CG-CE3 4.19Å; H183-W211 AromaticContact CD2-CZ2 3.99Å; L198-W211 VanDerWaalsContact CA-O 3.24Å; L198-W211 WeakPolarHBondContact CA-O 3.37Å; F199-W211 HydrophobicContact CD1-CB 3.68Å; F199-W211 HydrophobicContact CD1-CG 4.42Å; F199-W211 HydrophobicContact CD2-CB 4.46Å; F199-W211 AromaticContact CD2-CD1 3.8Å; F199-W211 HydrophobicContact CD2-CG 4.43Å; F199-W211 HydrophobicContact CE1-CB 3.27Å; F199-W211 AromaticContact CE1-CG 3.82Å; F199-W211 HydrophobicContact CE1-CG 3.82Å; F199-W211 HydrophobicContact CE2-CB 4.11Å; F199-W211 AromaticContact CE2-CD1 3.28Å; F199-W211 AromaticContact CE2-CG 3.81Å; F199-W211 HydrophobicContact CE2-CG 3.81Å; F199-W211 AromaticContact CE2-NE1 3.93Å; F199-W211 HydrophobicContact CG-CB 4.27Å; F199-W211 HydrophobicContact CZ-CB 3.5Å; F199-W211 VanDerWaalsContact CZ-CB 3.5Å; F199-W211 AromaticContact CZ-CD1 3.45Å; F199-W211 VanDerWaalsContact CZ-CD1 3.45Å; F199-W211 HydrophobicContact CZ-CD2 4.27Å; F199-W211 AromaticContact CZ-CG 3.46Å; F199-W211 HydrophobicContact CZ-CG 3.46Å; F199-W211 VanDerWaalsContact CZ-CG 3.46Å; F199-W211 PolarHBondContact N-O 3.38Å; F199-W211 PolarHBondContact O-N 2.91Å; S201-W211 PolarHBondContact OG-NE1 2.77Å; K209-W211 HydrophobicContact CB-CZ2 3.75Å; K209-W211 HydrophobicContact CD-CH2 4.08Å; K209-W211 HydrophobicContact CD-CZ2 3.56Å; K209-W211 HydrophobicContact CG-CZ2 4.28Å; W211-C218 HydrophobicContact CD2-CB 4.34Å; W211-C218 HydrophobicContact CE3-CB 3.65Å; W211-C218 HydrophobicContact CH2-CB 4.02Å; W211-C218 HydrophobicContact CZ3-CB 3.48Å; W211-C218 VanDerWaalsContact CZ3-CB 3.48Å
212D98.5Very high98.1Very high22 Ų2243.5 Ų43.512%0.11821%0.213CC..EExtended strand (participates in β ladder)trans-92.4117.5170.2-169.8-54.7000109.9L198 R214 E215 G216 M217 R219L198-D212 HydrophobicContact CD2-CB 4.02Å; D212-R214 VanDerWaalsContact C-N 3.27Å; D212-R214 PolarHBondContact O-N 3.03Å; D212-R214 PolarHBondContact OD1-N 2.92Å; D212-E215 HydrophobicContact CB-CB 4.12Å; D212-E215 PolarHBondContact OD1-N 2.89Å; D212-G216 WeakPolarHBondContact O-CA 3.36Å; D212-G216 PolarHBondContact O-N 3.36Å; D212-M217 PolarHBondContact N-O 2.88Å; D212-R219 HydrophobicContact CB-CG 4.21Å; D212-R219 IonicContact OD2-CZ 3.5Å; D212-R219 IonicContact OD2-NE 3.47Å; D212-R219 PolarHBondContact OD2-NE 2.74Å; D212-R219 IonicContact OD2-NH2 3.61Å; D212-R219 PolarHBondContact OD2-NH2 3.5Å
213V97.4Very high98.1Very high14 Ų1447.4 Ų47.49%0.08524%0.237CC..THydrogen-bonded Turntrans-63.3-35.8-174.8177.50000111.4I158 L168 R197 F199I158-V213 HydrophobicContact CD1-CG1 4.24Å; I158-V213 HydrophobicContact CD1-CG2 3.79Å; L168-V213 HydrophobicContact CD1-CG1 4.35Å; L168-V213 HydrophobicContact CD2-CG1 3.95Å; R197-V213 WeakPolarHBondContact O-CB 3.23Å; R197-V213 WeakPolarHBondContact O-CG2 3.41Å; R197-V213 PolarHBondContact O-N 2.72Å; F199-V213 HydrophobicContact CD1-CG2 3.79Å; F199-V213 HydrophobicContact CE1-CG2 4.44Å
214R96.5Very high98Very high238 Ų23848.8 Ų48.890%0.89825%0.252SS*.THydrogen-bonded Turntrans-82.8-41.6-175.7-177.7179.9178.2-176.8-0.2111.9D212D212-R214 VanDerWaalsContact C-N 3.27Å; D212-R214 PolarHBondContact O-N 3.03Å; D212-R214 PolarHBondContact OD1-N 2.92Å
215E96.8Very high98Very high101 Ų10147.7 Ų47.747%0.47224%0.243SC..THydrogen-bonded Turntrans-81.7-20.3-179.1-69.4-173.9-161.600113D212 M217 R219D212-E215 HydrophobicContact CB-CB 4.12Å; D212-E215 PolarHBondContact OD1-N 2.89Å; E215-M217 VanDerWaalsContact C-N 3.28Å; E215-M217 PolarHBondContact O-N 3.27Å; E215-R219 IonicContact OE1-CZ 2.75Å; E215-R219 IonicContact OE1-NH1 2.87Å; E215-R219 IonicContact OE1-NH2 3Å; E215-R219 PolarHBondContact OE1-NH2 2.94Å; E215-R219 IonicContact OE2-CZ 3.5Å; E215-R219 IonicContact OE2-NH1 3.65Å; E215-R219 PolarHBondContact OE2-NH1 3.16Å; E215-R219 IonicContact OE2-NH2 3.44Å; E215-R219 PolarHBondContact OE2-NH2 3.17Å
216G96.3Very high98Very high19 Ų1954.1 Ų54.120%0.19627%0.272CS..THydrogen-bonded Turntrans74.817.3-179.900000113.9D212D212-G216 WeakPolarHBondContact O-CA 3.36Å; D212-G216 PolarHBondContact O-N 3.36Å
217M95.8Very high98Very high119 Ų11955 Ų5559%0.58628%0.277SS*.EExtended strand (participates in β ladder)trans-120.7148.5-171.3-64.2-170.6-176.300112.8D212 E215D212-M217 PolarHBondContact N-O 2.88Å; E215-M217 VanDerWaalsContact C-N 3.28Å; E215-M217 PolarHBondContact O-N 3.27Å
218C98.3Very high98Very high49 Ų4957 Ų5733%0.33129%0.287SS..EExtended strand (participates in β ladder)trans-72.5124.9168.2-173.60000109.4L210 W211 Q220L210-C218 CarbonylContact O-C 3.5Å; L210-C218 WeakPolarHBondContact O-CA 3.17Å; W211-C218 HydrophobicContact CD2-CB 4.34Å; W211-C218 HydrophobicContact CE3-CB 3.65Å; W211-C218 HydrophobicContact CH2-CB 4.02Å; W211-C218 HydrophobicContact CZ3-CB 3.48Å; W211-C218 VanDerWaalsContact CZ3-CB 3.48Å; C218-Q220 PolarHBondContact SG-O 3.32Å; C218-Q220 VanDerWaalsContact SG-O 3.34Å
219R98.4Very high98Very high118 Ų11857 Ų5745%0.44529%0.287SS..EExtended strand (participates in β ladder)trans-89.4-42.7176.2-63.8-65.4-160.6-174.34.4111.8L210 D212 E215L210-R219 HydrophobicContact CD2-CB 4.06Å; L210-R219 HydrophobicContact CG-CB 4.39Å; L210-R219 PolarHBondContact O-N 3.45Å; D212-R219 HydrophobicContact CB-CG 4.21Å; D212-R219 IonicContact OD2-CZ 3.5Å; D212-R219 IonicContact OD2-NE 3.47Å; D212-R219 PolarHBondContact OD2-NE 2.74Å; D212-R219 IonicContact OD2-NH2 3.61Å; D212-R219 PolarHBondContact OD2-NH2 3.5Å; E215-R219 IonicContact OE1-CZ 2.75Å; E215-R219 IonicContact OE1-NH1 2.87Å; E215-R219 IonicContact OE1-NH2 3Å; E215-R219 PolarHBondContact OE1-NH2 2.94Å; E215-R219 IonicContact OE2-CZ 3.5Å; E215-R219 IonicContact OE2-NH1 3.65Å; E215-R219 PolarHBondContact OE2-NH1 3.16Å; E215-R219 IonicContact OE2-NH2 3.44Å; E215-R219 PolarHBondContact OE2-NH2 3.17Å
220Q98.6Very high98Very high48 Ų4857.2 Ų57.222%0.22429%0.289CS..EExtended strand (participates in β ladder)trans-146.6148.9-173.2-71.4174.3-39.700111.1K209 L210 C218 F222 L255 D258K209-Q220 WeakPolarHBondContact CA-O 3.49Å; L210-Q220 HydrophobicContact CB-CB 4.21Å; L210-Q220 PolarHBondContact N-O 2.97Å; C218-Q220 PolarHBondContact SG-O 3.32Å; C218-Q220 VanDerWaalsContact SG-O 3.34Å; Q220-F222 HydrophobicContact CB-CD2 4.46Å; Q220-F222 HydrophobicContact CB-CE2 3.69Å; Q220-F222 HydrophobicContact CB-CZ 3.92Å; Q220-L255 PolarHBondContact NE2-O 2.9Å; Q220-L255 PolarHBondContact OE1-O 2.85Å; Q220-D258 PolarHBondContact NE2-OD1 3.04Å
221T98.6Very high98Very high46 Ų4657.2 Ų57.228%0.28229%0.29SS..EExtended strand (participates in β ladder)trans-124.3118.6171.3-60.90000109.2R22 A208 K209 T223R22-T221 PolarHBondContact NH2-O 3.11Å; A208-T221 CarbonylContact O-C 3.59Å; A208-T221 WeakPolarHBondContact O-CA 3.24Å; K209-T221 HydrophobicContact CG-CG2 4.07Å; K209-T221 PolarHBondContact NZ-OG1 3.09Å; T221-T223 HydrophobicContact CG2-CG2 4.48Å
222F98.8Very high98Very high2 Ų257.7 Ų57.71%0.00929%0.293CS..EExtended strand (participates in β ladder)trans-96.5128.9179.7-58-93.1000109.3S207 A208 L210 Q220 F241 F253 L255S207-F222 WeakPolarHBondContact CA-O 3.45Å; A208-F222 HydrophobicContact CB-CB 4.3Å; A208-F222 PolarHBondContact N-O 3.19Å; A208-F222 PolarHBondContact O-N 3.09Å; L210-F222 HydrophobicContact CB-CE2 4.08Å; Q220-F222 HydrophobicContact CB-CD2 4.46Å; Q220-F222 HydrophobicContact CB-CE2 3.69Å; Q220-F222 HydrophobicContact CB-CZ 3.92Å; F222-F241 HydrophobicContact CB-CZ 4.11Å; F222-F241 HydrophobicContact CD1-CE1 4.28Å; F222-F241 HydrophobicContact CD1-CZ 4.1Å; F222-F241 AromaticContact CD2-CE1 3.76Å; F222-F241 HydrophobicContact CD2-CE1 3.76Å; F222-F241 AromaticContact CD2-CZ 3.46Å; F222-F241 HydrophobicContact CD2-CZ 3.46Å; F222-F241 VanDerWaalsContact CD2-CZ 3.46Å; F222-F241 HydrophobicContact CE1-CE1 4.12Å; F222-F241 HydrophobicContact CE1-CZ 4.41Å; F222-F241 AromaticContact CE2-CE1 3.61Å; F222-F241 HydrophobicContact CE2-CE1 3.61Å; F222-F241 AromaticContact CE2-CZ 3.84Å; F222-F241 HydrophobicContact CE2-CZ 3.84Å; F222-F241 HydrophobicContact CG-CE1 4.11Å; F222-F241 AromaticContact CG-CZ 3.62Å; F222-F241 HydrophobicContact CG-CZ 3.62Å; F222-F241 AromaticContact CZ-CE1 3.8Å; F222-F241 HydrophobicContact CZ-CE1 3.8Å; F222-F241 HydrophobicContact CZ-CZ 4.3Å; F222-F253 HydrophobicContact CB-CD1 3.89Å; F222-F253 HydrophobicContact CB-CE1 3.99Å; F222-F253 HydrophobicContact CB-CG 4.33Å; F222-F253 HydrophobicContact CD1-CB 4.04Å; F222-F253 AromaticContact CD1-CD1 3.73Å; F222-F253 HydrophobicContact CD1-CD1 3.73Å; F222-F253 HydrophobicContact CD1-CG 4.14Å; F222-F253 HydrophobicContact CE1-CB 4.37Å; F222-F253 HydrophobicContact CG-CD1 4.17Å; F222-F253 HydrophobicContact CG-CG 4.43Å; F222-L255 HydrophobicContact CE2-CD2 4.08Å; F222-L255 HydrophobicContact CZ-CD2 3.62Å
223T97.8Very high98Very high82 Ų8257.8 Ų57.850%0.50330%0.295SS..EExtended strand (participates in β ladder)trans-124.9146.2-179.854.60000108.4R22 T221R22-T223 PolarHBondContact NH1-OG1 3.05Å; T221-T223 HydrophobicContact CG2-CG2 4.48Å
224G96.7Very high98Very high30 Ų3057.7 Ų57.731%0.30929%0.293SS..  trans169.8-36.9175.700000112.3R251G224-R251 PolarHBondContact O-NH1 3.38Å; G224-R251 PolarHBondContact O-NH2 3.41Å
225H98.4Very high98.1Very high14 Ų1448.2 Ų48.27%0.06526%0.258CS..  trans-62.4152.3175-78.9-66.2000112.8A206 I229 T243 S245 D247 T249 R251A206-H225 HydrophobicContact CB-CB 4.36Å; H225-I229 HydrophobicContact CB-CD1 4.5Å; H225-I229 HydrophobicContact CB-CG1 4.25Å; H225-T243 WeakPolarHBondContact NE2-CB 3.48Å; H225-T243 PolarHBondContact NE2-OG1 2.87Å; H225-S245 VanDerWaalsContact CE1-CB 3.46Å; H225-S245 WeakPolarHBondContact CE1-CB 3.14Å; H225-S245 WeakPolarHBondContact ND1-CB 3.41Å; H225-D247 WeakPolarHBondContact CA-OD2 3.06Å; H225-D247 IonicContact CE1-OD1 3.99Å; H225-D247 IonicContact CE1-OD2 2.76Å; H225-D247 IonicContact CG-OD2 3.24Å; H225-D247 IonicContact ND1-OD1 3.35Å; H225-D247 PolarHBondContact ND1-OD1 2.9Å; H225-D247 IonicContact ND1-OD2 3.67Å; H225-D247 PolarHBondContact ND1-OD2 3.39Å; H225-T249 PolarHBondContact CE1-O 3.4Å; H225-T249 PolarHBondContact CE1-OG1 2.84Å; H225-T249 PolarHBondContact ND1-OG1 3.25Å; H225-R251 VanDerWaalsContact CE1-CD 3.48Å; H225-R251 WeakPolarHBondContact CE1-CD 3.2Å
226E98.1Very high98.2Very high170 Ų17046.1 Ų46.179%0.79425%0.254SS*.SBendtrans-98.7-10.4179.2-60.7-175.3177.600112.8D247E226-D247 HydrophobicContact CB-CB 4.08Å; E226-D247 PolarHBondContact N-OD2 2.8Å
227S98.4Very high98.2Very high41 Ų4149.6 Ų49.629%0.28727%0.268SS..SBendtrans-148.3-167.7-178.8-1640000111.2A206 S245A206-S227 WeakPolarHBondContact CA-O 3.28Å; A206-S227 WeakPolarHBondContact CB-O 3.42Å; S227-S245 PolarHBondContact O-OG 3.21Å
228D98.6Very high98.3Very high50 Ų5044.6 Ų44.627%0.26725%0.247SC..  trans-61.3137.7-171.7-62.82.7000111.5C204 N230 S245 D246C204-D228 HydrophobicContact CB-CB 4.32Å; C204-D228 VanDerWaalsContact SG-CG 3.56Å; C204-D228 PolarHBondContact SG-OD2 2.88Å; D228-N230 PolarHBondContact O-N 3.14Å; D228-S245 CarbonylContact O-C 3.57Å; D228-S245 WeakPolarHBondContact O-CA 3.3Å; D228-S245 WeakPolarHBondContact O-CB 3.48Å; D228-S245 PolarHBondContact O-OG 2.83Å; D228-D246 PolarHBondContact O-N 2.84Å
229I98.9Very high98.3Very high1 Ų145.5 Ų45.51%0.00525%0.248CC..EExtended strand (participates in β ladder)trans-93.898.3174.4-58.1-179.8000108.6M188 G202 A203 S207 A208 H225 T243M188-I229 WeakPolarHBondContact CB-O 3.19Å; G202-I229 CarbonylContact C-O 3.52Å; A203-I229 PolarHBondContact O-N 3.42Å; S207-I229 VanDerWaalsContact C-CD1 3.49Å; A208-I229 HydrophobicContact CB-CD1 4.14Å; H225-I229 HydrophobicContact CB-CD1 4.5Å; H225-I229 HydrophobicContact CB-CG1 4.25Å; I229-T243 HydrophobicContact CD1-CG2 4.29Å; I229-T243 HydrophobicContact CG2-CG2 3.83Å
230N98.8Very high98.3Very high28 Ų2840.2 Ų40.215%0.1523%0.23CC..EExtended strand (participates in β ladder)trans-75.7-33.2-178.4-65-43.1000113.3S189 D228 G244 D246 I273S189-N230 VanDerWaalsContact CB-O 3.32Å; S189-N230 WeakPolarHBondContact CB-O 3.34Å; S189-N230 PolarHBondContact OG-O 3.29Å; D228-N230 PolarHBondContact O-N 3.14Å; N230-G244 PolarHBondContact N-O 2.9Å; N230-D246 VanDerWaalsContact ND2-CG 3.27Å; N230-D246 PolarHBondContact ND2-OD1 2.87Å; N230-I273 VanDerWaalsContact CB-O 3.28Å; N230-I273 WeakPolarHBondContact CB-O 3.13Å; N230-I273 PolarHBondContact ND2-O 3.32Å
231A98.6Very high98.3Very high6 Ų638 Ų385%0.0522%0.22CC..EExtended strand (participates in β ladder)trans-136.4144.5-171.300000112.2S189 T243 G244 S275 V276S189-A231 VanDerWaalsContact OG-C 3.31Å; S189-A231 VanDerWaalsContact OG-CA 3.27Å; S189-A231 WeakPolarHBondContact OG-CA 3.23Å; A231-T243 CarbonylContact O-C 3.54Å; A231-T243 VanDerWaalsContact O-CA 3.27Å; A231-T243 WeakPolarHBondContact O-CA 3.39Å; A231-G244 PolarHBondContact N-O 3.09Å; A231-G244 VanDerWaalsContact N-O 3.16Å; A231-G244 PolarHBondContact O-N 3.25Å; A231-S275 VanDerWaalsContact CB-CA 3.49Å; A231-V276 HydrophobicContact CB-CG1 4.38Å; A231-V276 HydrophobicContact CB-CG2 3.94Å
232I98.8Very high98.3Very high13 Ų1335.8 Ų35.87%0.06721%0.206CC..EExtended strand (participates in β ladder)trans-144.8141.7177.1-159.6164.5000110.7S189 V200 A208 F241 C242 T243S189-I232 WeakPolarHBondContact OG-CG2 3.42Å; S189-I232 PolarHBondContact OG-N 3.06Å; S189-I232 VanDerWaalsContact OG-N 3.15Å; V200-I232 HydrophobicContact CB-CD1 3.63Å; V200-I232 HydrophobicContact CB-CG1 4.4Å; V200-I232 HydrophobicContact CG2-CD1 3.41Å; V200-I232 VanDerWaalsContact CG2-CD1 3.41Å; V200-I232 HydrophobicContact CG2-CG1 3.63Å; V200-I232 HydrophobicContact CG2-CG2 4.3Å; A208-I232 HydrophobicContact CB-CD1 3.9Å; I232-F241 HydrophobicContact CD1-CD2 3.77Å; I232-F241 HydrophobicContact CD1-CE2 3.88Å; I232-F241 HydrophobicContact CG1-CD2 3.83Å; I232-F241 HydrophobicContact CG1-CE2 4.38Å; I232-C242 CarbonylContact C-O 3.58Å; I232-C242 VanDerWaalsContact CA-O 3.31Å; I232-C242 WeakPolarHBondContact CA-O 3.26Å; I232-T243 HydrophobicContact CB-CG2 4.49Å; I232-T243 HydrophobicContact CD1-CG2 3.88Å; I232-T243 HydrophobicContact CG1-CG2 3.84Å
233C98.7Very high98.3Very high24 Ų2435.7 Ų35.716%0.16221%0.206CC..EExtended strand (participates in β ladder)trans-148.1127.6179.5-178.90000111F241 C242 V276C233-F241 CarbonylContact O-C 3.58Å; C233-F241 VanDerWaalsContact O-CA 3.29Å; C233-F241 WeakPolarHBondContact O-CA 3.42Å; C233-F241 WeakPolarHBondContact O-CB 3.44Å; C233-C242 PolarHBondContact N-O 3.45Å; C233-C242 PolarHBondContact O-N 2.86Å; C233-V276 HydrophobicContact CB-CG2 3.92Å
234F98.7Very high98.4Very high12 Ų1231.8 Ų31.85%0.05318%0.182CC..EExtended strand (participates in β ladder)trans-61.7142170.5-94.7-78.4000112.3S191 L192 A193 V200 L210 A240 F241 L255S191-F234 WeakPolarHBondContact O-CD2 3.49Å; S191-F234 WeakPolarHBondContact O-CE2 3.43Å; S191-F234 PolarHBondContact OG-N 3.44Å; L192-F234 WeakPolarHBondContact O-CD2 3.31Å; A193-F234 HydrophobicContact CB-CD1 4.46Å; A193-F234 HydrophobicContact CB-CD2 4.32Å; A193-F234 HydrophobicContact CB-CE1 4.06Å; A193-F234 HydrophobicContact CB-CE2 3.88Å; A193-F234 HydrophobicContact CB-CZ 3.74Å; A193-F234 VanDerWaalsContact N-CE2 3.26Å; V200-F234 HydrophobicContact CB-CE2 4.15Å; V200-F234 HydrophobicContact CB-CZ 4.38Å; V200-F234 HydrophobicContact CG1-CE1 4.32Å; V200-F234 HydrophobicContact CG1-CE2 3.89Å; V200-F234 HydrophobicContact CG1-CZ 3.62Å; V200-F234 HydrophobicContact CG2-CD2 3.85Å; V200-F234 HydrophobicContact CG2-CE2 3.59Å; V200-F234 HydrophobicContact CG2-CZ 4.15Å; L210-F234 HydrophobicContact CD1-CZ 4.1Å; F234-A240 WeakPolarHBondContact CD1-O 3.47Å; F234-F241 HydrophobicContact CD1-CB 4.35Å; F234-L255 HydrophobicContact CE1-CD1 4.38Å
235F98.6Very high98.5Very high39 Ų3930.3 Ų30.317%0.17117%0.167CC..  trans-69.6147.3165.5-169.9-92.9000109.7N237 G238 A240 F278 G282F235-N237 HydrophobicContact CD1-CB 4.15Å; F235-N237 VanDerWaalsContact CD1-CG 3.48Å; F235-N237 VanDerWaalsContact CD1-OD1 3.3Å; F235-N237 WeakPolarHBondContact CD1-OD1 3.32Å; F235-N237 HydrophobicContact CE1-CB 4.34Å; F235-N237 PolarHBondContact O-N 3.12Å; F235-G238 PolarHBondContact O-N 3.01Å; F235-A240 HydrophobicContact CB-CB 3.82Å; F235-A240 WeakPolarHBondContact CB-O 3.47Å; F235-A240 HydrophobicContact CG-CB 4.31Å; F235-A240 PolarHBondContact N-O 3.12Å; F235-F278 HydrophobicContact CB-CD2 4.42Å; F235-F278 HydrophobicContact CB-CE2 4.13Å; F235-F278 AromaticContact CD2-CD1 3.95Å; F235-F278 HydrophobicContact CD2-CD1 3.95Å; F235-F278 HydrophobicContact CD2-CD2 4.2Å; F235-F278 AromaticContact CD2-CE1 3.72Å; F235-F278 HydrophobicContact CD2-CE1 3.72Å; F235-F278 AromaticContact CD2-CE2 3.97Å; F235-F278 HydrophobicContact CD2-CE2 3.97Å; F235-F278 HydrophobicContact CD2-CG 4.17Å; F235-F278 AromaticContact CD2-CZ 3.73Å; F235-F278 HydrophobicContact CD2-CZ 3.73Å; F235-F278 HydrophobicContact CE2-CD1 4.22Å; F235-F278 HydrophobicContact CE2-CE1 4.12Å; F235-G282 VanDerWaalsContact CE2-CA 3.46Å; F235-G282 WeakPolarHBondContact CE2-O 3.5Å
236P97.8Very high98.5Very high58 Ų5832.7 Ų32.738%0.37718%0.18SC..THydrogen-bonded Turntrans-55.6-24.7-172.1-30.636.2000116.6P194 F278P194-P236 WeakPolarHBondContact CG-O 3.47Å; P236-F278 HydrophobicContact CG-CB 4.32Å
237N97.4Very high98.5Very high92 Ų9226.1 Ų26.149%0.49215%0.15SC..THydrogen-bonded Turntrans-87.3-6.4178.875.16.4000114.5F235 N239F235-N237 HydrophobicContact CD1-CB 4.15Å; F235-N237 VanDerWaalsContact CD1-CG 3.48Å; F235-N237 VanDerWaalsContact CD1-OD1 3.3Å; F235-N237 WeakPolarHBondContact CD1-OD1 3.32Å; F235-N237 HydrophobicContact CE1-CB 4.34Å; F235-N237 PolarHBondContact O-N 3.12Å; N237-N239 VanDerWaalsContact C-N 3.3Å; N237-N239 PolarHBondContact O-N 2.94Å; N237-N239 WeakPolarHBondContact OD1-CB 3.45Å; N237-N239 PolarHBondContact OD1-N 3.47Å
238G97.8Very high98.5Very high14 Ų1424.6 Ų24.614%0.14414%0.14CC..SBendtrans77.7-2.3-179.600000116.6F235 L255F235-G238 PolarHBondContact O-N 3.01Å; G238-L255 WeakPolarHBondContact O-CD1 3.25Å
239N98.3Very high98.5Very high67 Ų6723 Ų2336%0.35813%0.132SC..SBendtrans-95.6-7.6-178.1-66-43.7000114N237 L255N237-N239 VanDerWaalsContact C-N 3.3Å; N237-N239 PolarHBondContact O-N 2.94Å; N237-N239 WeakPolarHBondContact OD1-CB 3.45Å; N237-N239 PolarHBondContact OD1-N 3.47Å; N239-L255 WeakPolarHBondContact O-CG 3.5Å; N239-L255 PolarHBondContact O-N 2.82Å
240A98.6Very high98.5Very high8 Ų823 Ų237%0.06613%0.132CC..EExtended strand (participates in β ladder)trans-142.5165.5-18000000110F234 F235 L252 F253F234-A240 WeakPolarHBondContact CD1-O 3.47Å; F235-A240 HydrophobicContact CB-CB 3.82Å; F235-A240 WeakPolarHBondContact CB-O 3.47Å; F235-A240 HydrophobicContact CG-CB 4.31Å; F235-A240 PolarHBondContact N-O 3.12Å; A240-L252 HydrophobicContact CB-CD1 4.1Å; A240-F253 CarbonylContact C-O 3.56Å; A240-F253 WeakPolarHBondContact CA-O 3.42Å; A240-F253 WeakPolarHBondContact CB-O 3.43Å
241F98.8Very high98.5Very high0 Ų022.8 Ų22.80%013%0.129CC..EExtended strand (participates in β ladder)trans-150157173.264.8-88.4000110.4V200 A208 F222 I232 C233 F234 T243 F253 L255V200-F241 HydrophobicContact CG1-CD1 3.97Å; V200-F241 HydrophobicContact CG1-CE1 4.16Å; V200-F241 HydrophobicContact CG1-CG 4.26Å; V200-F241 HydrophobicContact CG2-CB 4.32Å; V200-F241 HydrophobicContact CG2-CD2 4.46Å; V200-F241 HydrophobicContact CG2-CG 4.29Å; A208-F241 HydrophobicContact CB-CE2 3.81Å; A208-F241 HydrophobicContact CB-CZ 4.08Å; F222-F241 HydrophobicContact CB-CZ 4.11Å; F222-F241 HydrophobicContact CD1-CE1 4.28Å; F222-F241 HydrophobicContact CD1-CZ 4.1Å; F222-F241 AromaticContact CD2-CE1 3.76Å; F222-F241 HydrophobicContact CD2-CE1 3.76Å; F222-F241 AromaticContact CD2-CZ 3.46Å; F222-F241 HydrophobicContact CD2-CZ 3.46Å; F222-F241 VanDerWaalsContact CD2-CZ 3.46Å; F222-F241 HydrophobicContact CE1-CE1 4.12Å; F222-F241 HydrophobicContact CE1-CZ 4.41Å; F222-F241 AromaticContact CE2-CE1 3.61Å; F222-F241 HydrophobicContact CE2-CE1 3.61Å; F222-F241 AromaticContact CE2-CZ 3.84Å; F222-F241 HydrophobicContact CE2-CZ 3.84Å; F222-F241 HydrophobicContact CG-CE1 4.11Å; F222-F241 AromaticContact CG-CZ 3.62Å; F222-F241 HydrophobicContact CG-CZ 3.62Å; F222-F241 AromaticContact CZ-CE1 3.8Å; F222-F241 HydrophobicContact CZ-CE1 3.8Å; F222-F241 HydrophobicContact CZ-CZ 4.3Å; I232-F241 HydrophobicContact CD1-CD2 3.77Å; I232-F241 HydrophobicContact CD1-CE2 3.88Å; I232-F241 HydrophobicContact CG1-CD2 3.83Å; I232-F241 HydrophobicContact CG1-CE2 4.38Å; C233-F241 CarbonylContact O-C 3.58Å; C233-F241 VanDerWaalsContact O-CA 3.29Å; C233-F241 WeakPolarHBondContact O-CA 3.42Å; C233-F241 WeakPolarHBondContact O-CB 3.44Å; F234-F241 HydrophobicContact CD1-CB 4.35Å; F241-T243 HydrophobicContact CD2-CG2 4.04Å; F241-T243 HydrophobicContact CE2-CG2 3.8Å; F241-F253 HydrophobicContact CD1-CB 4.14Å; F241-F253 HydrophobicContact CD2-CB 4.35Å; F241-F253 HydrophobicContact CD2-CD2 4.32Å; F241-F253 HydrophobicContact CE1-CB 3.62Å; F241-F253 HydrophobicContact CE1-CG 4.45Å; F241-F253 HydrophobicContact CE2-CB 3.85Å; F241-F253 AromaticContact CE2-CD2 3.62Å; F241-F253 HydrophobicContact CE2-CD2 3.62Å; F241-F253 HydrophobicContact CE2-CE2 4.5Å; F241-F253 AromaticContact CE2-CG 3.98Å; F241-F253 HydrophobicContact CE2-CG 3.98Å; F241-F253 HydrophobicContact CG-CB 4.49Å; F241-F253 HydrophobicContact CZ-CB 3.46Å; F241-F253 VanDerWaalsContact CZ-CB 3.46Å; F241-F253 AromaticContact CZ-CD2 3.93Å; F241-F253 HydrophobicContact CZ-CD2 3.93Å; F241-F253 AromaticContact CZ-CG 3.81Å; F241-F253 HydrophobicContact CZ-CG 3.81Å; F241-F253 PolarHBondContact N-O 3.32Å; F241-F253 PolarHBondContact O-N 3.39Å; F241-L255 HydrophobicContact CD1-CD2 3.76Å; F241-L255 HydrophobicContact CE1-CD2 3.69Å
242C98.7Very high98.5Very high0 Ų022.9 Ų22.90%013%0.129CC..EExtended strand (participates in β ladder)trans-110.2145173.7-167.60000110.7I232 C233 R251 F278 L285I232-C242 CarbonylContact C-O 3.58Å; I232-C242 VanDerWaalsContact CA-O 3.31Å; I232-C242 WeakPolarHBondContact CA-O 3.26Å; C233-C242 PolarHBondContact N-O 3.45Å; C233-C242 PolarHBondContact O-N 2.86Å; C242-R251 CarbonylContact C-O 3.54Å; C242-R251 VanDerWaalsContact CA-O 3.23Å; C242-R251 WeakPolarHBondContact CA-O 3.27Å; C242-R251 PolarHBondContact SG-O 3.13Å; C242-R251 VanDerWaalsContact SG-O 3.39Å; C242-F278 HydrophobicContact CB-CE2 3.54Å; C242-F278 HydrophobicContact CB-CZ 3.56Å; C242-L285 HydrophobicContact CB-CD1 3.97Å; C242-L285 WeakPolarHBondContact SG-CD2 3.4Å
243T98.9Very high98.5Very high0 Ų022.3 Ų22.30%013%0.126CC..EExtended strand (participates in β ladder)trans-116154170.748.30000110.3A208 H225 I229 A231 I232 F241 C250 R251 F253A208-T243 HydrophobicContact CB-CG2 4.18Å; H225-T243 WeakPolarHBondContact NE2-CB 3.48Å; H225-T243 PolarHBondContact NE2-OG1 2.87Å; I229-T243 HydrophobicContact CD1-CG2 4.29Å; I229-T243 HydrophobicContact CG2-CG2 3.83Å; A231-T243 CarbonylContact O-C 3.54Å; A231-T243 VanDerWaalsContact O-CA 3.27Å; A231-T243 WeakPolarHBondContact O-CA 3.39Å; I232-T243 HydrophobicContact CB-CG2 4.49Å; I232-T243 HydrophobicContact CD1-CG2 3.88Å; I232-T243 HydrophobicContact CG1-CG2 3.84Å; F241-T243 HydrophobicContact CD2-CG2 4.04Å; F241-T243 HydrophobicContact CE2-CG2 3.8Å; T243-C250 CarbonylContact O-C 3.49Å; T243-C250 WeakPolarHBondContact O-CA 3.31Å; T243-C250 WeakPolarHBondContact O-CB 3.47Å; T243-R251 PolarHBondContact N-O 3.31Å; T243-R251 PolarHBondContact O-N 2.98Å; T243-R251 PolarHBondContact OG1-O 2.83Å; T243-F253 HydrophobicContact CG2-CD2 4.37Å; T243-F253 HydrophobicContact CG2-CE2 4.25Å; T243-F253 WeakPolarHBondContact OG1-CE2 3.46Å
244G98.8Very high98.5Very high0 Ų022 Ų220%012%0.123CC..EExtended strand (participates in β ladder)trans-129.4132.3168.100000109.7N230 A231N230-G244 PolarHBondContact N-O 2.9Å; A231-G244 PolarHBondContact N-O 3.09Å; A231-G244 VanDerWaalsContact N-O 3.16Å; A231-G244 PolarHBondContact O-N 3.25Å
245S98.8Very high98.5Very high0 Ų022.3 Ų22.30%013%0.125CC..EExtended strand (participates in β ladder)trans-126.7164.3-170.6176.10000113.3H225 S227 D228 D247 A248 T249 I273H225-S245 VanDerWaalsContact CE1-CB 3.46Å; H225-S245 WeakPolarHBondContact CE1-CB 3.14Å; H225-S245 WeakPolarHBondContact ND1-CB 3.41Å; S227-S245 PolarHBondContact O-OG 3.21Å; D228-S245 CarbonylContact O-C 3.57Å; D228-S245 WeakPolarHBondContact O-CA 3.3Å; D228-S245 WeakPolarHBondContact O-CB 3.48Å; D228-S245 PolarHBondContact O-OG 2.83Å; S245-D247 WeakPolarHBondContact CB-OD1 3.28Å; S245-D247 PolarHBondContact O-N 3.31Å; S245-D247 PolarHBondContact OG-N 2.95Å; S245-A248 PolarHBondContact O-N 3.48Å; S245-T249 PolarHBondContact N-O 3.41Å; S245-I273 PolarHBondContact O-N 3.23Å
246D98.6Very high98.5Very high64 Ų6429.6 Ų29.634%0.34215%0.151SC..THydrogen-bonded Turntrans-67-12167.3-81.8-16.3000113.8D228 N230 A248D228-D246 PolarHBondContact O-N 2.84Å; N230-D246 VanDerWaalsContact ND2-CG 3.27Å; N230-D246 PolarHBondContact ND2-OD1 2.87Å; D246-A248 PolarHBondContact O-N 2.7Å; D246-A248 VanDerWaalsContact O-N 3.11Å
247D98.1Very high98.4Very high31 Ų3128.3 Ų28.317%0.16615%0.145CC..THydrogen-bonded Turntrans-73.39.2169.373.311.4000114H225 E226 S245 T249 R251H225-D247 WeakPolarHBondContact CA-OD2 3.06Å; H225-D247 IonicContact CE1-OD1 3.99Å; H225-D247 IonicContact CE1-OD2 2.76Å; H225-D247 IonicContact CG-OD2 3.24Å; H225-D247 IonicContact ND1-OD1 3.35Å; H225-D247 PolarHBondContact ND1-OD1 2.9Å; H225-D247 IonicContact ND1-OD2 3.67Å; H225-D247 PolarHBondContact ND1-OD2 3.39Å; E226-D247 HydrophobicContact CB-CB 4.08Å; E226-D247 PolarHBondContact N-OD2 2.8Å; S245-D247 WeakPolarHBondContact CB-OD1 3.28Å; S245-D247 PolarHBondContact O-N 3.31Å; S245-D247 PolarHBondContact OG-N 2.95Å; D247-T249 VanDerWaalsContact CG-OG1 3.28Å; D247-T249 PolarHBondContact O-N 2.92Å; D247-T249 WeakPolarHBondContact OD1-CA 3.2Å; D247-T249 VanDerWaalsContact OD1-CB 3.31Å; D247-T249 WeakPolarHBondContact OD1-CB 3.43Å; D247-T249 PolarHBondContact OD1-N 3.07Å; D247-T249 PolarHBondContact OD1-OG1 2.86Å; D247-T249 PolarHBondContact OD2-OG1 3.27Å; D247-R251 IonicContact OD2-NH2 2.84Å
248A98.1Very high98.5Very high9 Ų925.7 Ų25.77%0.07413%0.131CC..SBendtrans63.211.9-177.800000115.3S245 D246 I269 C271S245-A248 PolarHBondContact O-N 3.48Å; D246-A248 PolarHBondContact O-N 2.7Å; D246-A248 VanDerWaalsContact O-N 3.11Å; A248-I269 HydrophobicContact CB-CG2 4.44Å; A248-I269 WeakPolarHBondContact CB-O 3.3Å; A248-C271 WeakPolarHBondContact CA-O 3.35Å; A248-C271 VanDerWaalsContact CB-O 3.25Å; A248-C271 WeakPolarHBondContact CB-O 3.28Å
249T98.4Very high98.5Very high17 Ų1726.9 Ų26.910%0.10413%0.133CC..  trans-109.4142.8177.875.70000112.7H225 S245 D247 R251 I273H225-T249 PolarHBondContact CE1-O 3.4Å; H225-T249 PolarHBondContact CE1-OG1 2.84Å; H225-T249 PolarHBondContact ND1-OG1 3.25Å; S245-T249 PolarHBondContact N-O 3.41Å; D247-T249 VanDerWaalsContact CG-OG1 3.28Å; D247-T249 PolarHBondContact O-N 2.92Å; D247-T249 WeakPolarHBondContact OD1-CA 3.2Å; D247-T249 VanDerWaalsContact OD1-CB 3.31Å; D247-T249 WeakPolarHBondContact OD1-CB 3.43Å; D247-T249 PolarHBondContact OD1-N 3.07Å; D247-T249 PolarHBondContact OD1-OG1 2.86Å; D247-T249 PolarHBondContact OD2-OG1 3.27Å; T249-R251 PolarHBondContact OG1-NE 2.59Å; T249-I273 WeakPolarHBondContact O-CD1 3.35Å
250C98.7Very high98.4Very high0 Ų027.5 Ų27.50%013%0.134CC..EExtended strand (participates in β ladder)trans-97143.5158.8-59.60000108.9T243 Y264 I273 L285T243-C250 CarbonylContact O-C 3.49Å; T243-C250 WeakPolarHBondContact O-CA 3.31Å; T243-C250 WeakPolarHBondContact O-CB 3.47Å; C250-Y264 HydrophobicContact CB-CD2 3.9Å; C250-Y264 HydrophobicContact CB-CG 4.44Å; C250-Y264 PolarHBondContact N-O 3.04Å; C250-Y264 WeakPolarHBondContact O-CD2 3.31Å; C250-Y264 PolarHBondContact O-N 3.35Å; C250-I273 HydrophobicContact CB-CD1 4.5Å; C250-I273 WeakPolarHBondContact SG-CD1 3.46Å; C250-L285 HydrophobicContact CB-CD2 3.98Å
251R98.8Very high98.4Very high24 Ų2429.9 Ų29.99%0.09115%0.145CC..EExtended strand (participates in β ladder)trans-129.9135.9177.1-66.1176.3-173.4-134.913.5111.2G224 H225 C242 T243 D247 T249 F253 E260 M262 C263G224-R251 PolarHBondContact O-NH1 3.38Å; G224-R251 PolarHBondContact O-NH2 3.41Å; H225-R251 VanDerWaalsContact CE1-CD 3.48Å; H225-R251 WeakPolarHBondContact CE1-CD 3.2Å; C242-R251 CarbonylContact C-O 3.54Å; C242-R251 VanDerWaalsContact CA-O 3.23Å; C242-R251 WeakPolarHBondContact CA-O 3.27Å; C242-R251 PolarHBondContact SG-O 3.13Å; C242-R251 VanDerWaalsContact SG-O 3.39Å; T243-R251 PolarHBondContact N-O 3.31Å; T243-R251 PolarHBondContact O-N 2.98Å; T243-R251 PolarHBondContact OG1-O 2.83Å; D247-R251 IonicContact OD2-NH2 2.84Å; T249-R251 PolarHBondContact OG1-NE 2.59Å; R251-F253 HydrophobicContact CB-CD2 4.27Å; R251-F253 HydrophobicContact CB-CE2 3.59Å; R251-F253 HydrophobicContact CB-CZ 4.05Å; R251-E260 VanDerWaalsContact CD-OE2 3.28Å; R251-E260 WeakPolarHBondContact CD-OE2 3.21Å; R251-E260 IonicContact CZ-OE2 3.42Å; R251-E260 IonicContact NE-OE2 2.84Å; R251-E260 IonicContact NH1-OE1 3.7Å; R251-E260 IonicContact NH1-OE2 3.75Å; R251-E260 PolarHBondContact NH1-OE2 3.08Å; R251-M262 WeakPolarHBondContact CA-O 3.04Å; R251-C263 HydrophobicContact CG-CB 4.43Å
252L98.8Very high98.4Very high8 Ų831.4 Ų31.44%0.04215%0.153CC..EExtended strand (participates in β ladder)trans-95.6124.1172.6178.269.9000108.9L30 A240 E260 L261 M262 Y264 F278 T299L30-L252 HydrophobicContact CD2-CD2 3.9Å; A240-L252 HydrophobicContact CB-CD1 4.1Å; L252-E260 CarbonylContact O-C 3.52Å; L252-E260 WeakPolarHBondContact O-CA 3.33Å; L252-L261 HydrophobicContact CD2-CB 4.22Å; L252-L261 HydrophobicContact CD2-CD1 4.26Å; L252-L261 HydrophobicContact CG-CB 4.36Å; L252-L261 PolarHBondContact O-N 3.39Å; L252-M262 HydrophobicContact CB-CB 4.28Å; L252-M262 PolarHBondContact N-O 3.44Å; L252-Y264 HydrophobicContact CB-CE2 3.99Å; L252-F278 HydrophobicContact CD1-CZ 3.89Å; L252-T299 HydrophobicContact CD2-CG2 4.12Å
253F98.8Very high98.3Very high2 Ų233.3 Ų33.31%0.00917%0.166CC..EExtended strand (participates in β ladder)trans-112.8144.5175.8-67.9-86.2000110.6F222 A240 F241 T243 R251 E260F222-F253 HydrophobicContact CB-CD1 3.89Å; F222-F253 HydrophobicContact CB-CE1 3.99Å; F222-F253 HydrophobicContact CB-CG 4.33Å; F222-F253 HydrophobicContact CD1-CB 4.04Å; F222-F253 AromaticContact CD1-CD1 3.73Å; F222-F253 HydrophobicContact CD1-CD1 3.73Å; F222-F253 HydrophobicContact CD1-CG 4.14Å; F222-F253 HydrophobicContact CE1-CB 4.37Å; F222-F253 HydrophobicContact CG-CD1 4.17Å; F222-F253 HydrophobicContact CG-CG 4.43Å; A240-F253 CarbonylContact C-O 3.56Å; A240-F253 WeakPolarHBondContact CA-O 3.42Å; A240-F253 WeakPolarHBondContact CB-O 3.43Å; F241-F253 HydrophobicContact CD1-CB 4.14Å; F241-F253 HydrophobicContact CD2-CB 4.35Å; F241-F253 HydrophobicContact CD2-CD2 4.32Å; F241-F253 HydrophobicContact CE1-CB 3.62Å; F241-F253 HydrophobicContact CE1-CG 4.45Å; F241-F253 HydrophobicContact CE2-CB 3.85Å; F241-F253 AromaticContact CE2-CD2 3.62Å; F241-F253 HydrophobicContact CE2-CD2 3.62Å; F241-F253 HydrophobicContact CE2-CE2 4.5Å; F241-F253 AromaticContact CE2-CG 3.98Å; F241-F253 HydrophobicContact CE2-CG 3.98Å; F241-F253 HydrophobicContact CG-CB 4.49Å; F241-F253 HydrophobicContact CZ-CB 3.46Å; F241-F253 VanDerWaalsContact CZ-CB 3.46Å; F241-F253 AromaticContact CZ-CD2 3.93Å; F241-F253 HydrophobicContact CZ-CD2 3.93Å; F241-F253 AromaticContact CZ-CG 3.81Å; F241-F253 HydrophobicContact CZ-CG 3.81Å; F241-F253 PolarHBondContact N-O 3.32Å; F241-F253 PolarHBondContact O-N 3.39Å; T243-F253 HydrophobicContact CG2-CD2 4.37Å; T243-F253 HydrophobicContact CG2-CE2 4.25Å; T243-F253 WeakPolarHBondContact OG1-CE2 3.46Å; R251-F253 HydrophobicContact CB-CD2 4.27Å; R251-F253 HydrophobicContact CB-CE2 3.59Å; R251-F253 HydrophobicContact CB-CZ 4.05Å; F253-E260 HydrophobicContact CD1-CB 3.9Å; F253-E260 HydrophobicContact CE1-CB 3.67Å; F253-E260 HydrophobicContact CZ-CB 4.23Å
254D98.6Very high98.3Very high18 Ų1833.3 Ų33.310%0.09617%0.166CC..EExtended strand (participates in β ladder)trans-113.1134.6171.6177.6-70.2000110.3R256 A257 D258 Q259 L261D254-R256 VanDerWaalsContact C-N 3.3Å; D254-R256 PolarHBondContact O-N 2.81Å; D254-R256 WeakPolarHBondContact OD1-CA 3.46Å; D254-R256 WeakPolarHBondContact OD1-CB 3.46Å; D254-R256 PolarHBondContact OD1-N 3.21Å; D254-R256 IonicContact OD1-NE 3.52Å; D254-R256 IonicContact OD2-NE 3.41Å; D254-R256 IonicContact OD2-NH2 2.82Å; D254-R256 PolarHBondContact OD2-NH2 2.59Å; D254-A257 HydrophobicContact CB-CB 4.04Å; D254-A257 PolarHBondContact O-N 3.28Å; D254-A257 PolarHBondContact OD1-N 3.31Å; D254-D258 PolarHBondContact O-N 2.99Å; D254-Q259 PolarHBondContact N-O 2.82Å; D254-L261 HydrophobicContact CB-CD1 3.6Å; D254-L261 HydrophobicContact CB-CD2 4.08Å; D254-L261 HydrophobicContact CB-CG 3.8Å
255L98.5Very high98.2Very high17 Ų1736.3 Ų36.39%0.08919%0.187CC..THydrogen-bonded Turntrans-67.3-31-174.3-58.7-172.8000112.7L210 Q220 F222 F234 G238 N239 F241L210-L255 HydrophobicContact CD1-CD1 4.22Å; L210-L255 HydrophobicContact CD1-CD2 4.16Å; L210-L255 HydrophobicContact CD2-CD1 4.16Å; L210-L255 HydrophobicContact CD2-CD2 4.06Å; Q220-L255 PolarHBondContact NE2-O 2.9Å; Q220-L255 PolarHBondContact OE1-O 2.85Å; F222-L255 HydrophobicContact CE2-CD2 4.08Å; F222-L255 HydrophobicContact CZ-CD2 3.62Å; F234-L255 HydrophobicContact CE1-CD1 4.38Å; G238-L255 WeakPolarHBondContact O-CD1 3.25Å; N239-L255 WeakPolarHBondContact O-CG 3.5Å; N239-L255 PolarHBondContact O-N 2.82Å; F241-L255 HydrophobicContact CD1-CD2 3.76Å; F241-L255 HydrophobicContact CE1-CD2 3.69Å
256R98.3Very high97.9Very high192 Ų19239.9 Ų39.973%0.72520%0.203SC*.THydrogen-bonded Turntrans-85.8-32.7-177.8-58169.7-63.7160.94.7111.3D254 D258D254-R256 VanDerWaalsContact C-N 3.3Å; D254-R256 PolarHBondContact O-N 2.81Å; D254-R256 WeakPolarHBondContact OD1-CA 3.46Å; D254-R256 WeakPolarHBondContact OD1-CB 3.46Å; D254-R256 PolarHBondContact OD1-N 3.21Å; D254-R256 IonicContact OD1-NE 3.52Å; D254-R256 IonicContact OD2-NE 3.41Å; D254-R256 IonicContact OD2-NH2 2.82Å; D254-R256 PolarHBondContact OD2-NH2 2.59Å; R256-D258 VanDerWaalsContact C-N 3.28Å
257A97.6Very high97.4Very high31 Ų3144.2 Ų44.226%0.25623%0.226SC..THydrogen-bonded Turntrans-73.2-22.4173.300000112.5D254 Q259 L261D254-A257 HydrophobicContact CB-CB 4.04Å; D254-A257 PolarHBondContact O-N 3.28Å; D254-A257 PolarHBondContact OD1-N 3.31Å; A257-Q259 HydrophobicContact CB-CG 4.11Å; A257-Q259 WeakPolarHBondContact O-CG 3.44Å; A257-Q259 PolarHBondContact O-N 3.39Å; A257-Q259 VanDerWaalsContact O-N 3.15Å; A257-L261 HydrophobicContact CB-CD2 4.25Å
258D98.4Very high97Very high37 Ų3749.2 Ų49.220%0.19825%0.253CS..THydrogen-bonded Turntrans55.725.4-175.7-168.857.9000113.2R22 Q220 D254 R256R22-D258 WeakPolarHBondContact CD-O 3.28Å; R22-D258 VanDerWaalsContact CZ-O 3.23Å; R22-D258 IonicContact CZ-OD2 3.84Å; R22-D258 VanDerWaalsContact CZ-OD2 3.23Å; R22-D258 PolarHBondContact NE-O 2.54Å; R22-D258 IonicContact NE-OD2 3.31Å; R22-D258 PolarHBondContact NE-OD2 3.05Å; R22-D258 PolarHBondContact NH2-O 2.96Å; R22-D258 IonicContact NH2-OD1 3.55Å; R22-D258 PolarHBondContact NH2-OD1 2.73Å; R22-D258 IonicContact NH2-OD2 3.86Å; R22-D258 PolarHBondContact NH2-OD2 3.35Å; Q220-D258 PolarHBondContact NE2-OD1 3.04Å; D254-D258 PolarHBondContact O-N 2.99Å; R256-D258 VanDerWaalsContact C-N 3.28Å
259Q97.4Very high96.8Very high40 Ų4049.6 Ų49.619%0.18725%0.254CS..EExtended strand (participates in β ladder)trans-153.5172.9-17866.5-171.9-28.500111.7R22 D254 A257R22-Q259 PolarHBondContact O-NE2 3.21Å; R22-Q259 PolarHBondContact O-OE1 2.7Å; D254-Q259 PolarHBondContact N-O 2.82Å; A257-Q259 HydrophobicContact CB-CG 4.11Å; A257-Q259 WeakPolarHBondContact O-CG 3.44Å; A257-Q259 PolarHBondContact O-N 3.39Å; A257-Q259 VanDerWaalsContact O-N 3.15Å
260E97.8Very high96.6Very high79 Ų7956 Ų5637%0.36929%0.286SS..EExtended strand (participates in β ladder)trans-70.5141.5175.168-178.5-178.500111.5R251 L252 F253R251-E260 VanDerWaalsContact CD-OE2 3.28Å; R251-E260 WeakPolarHBondContact CD-OE2 3.21Å; R251-E260 IonicContact CZ-OE2 3.42Å; R251-E260 IonicContact NE-OE2 2.84Å; R251-E260 IonicContact NH1-OE1 3.7Å; R251-E260 IonicContact NH1-OE2 3.75Å; R251-E260 PolarHBondContact NH1-OE2 3.08Å; L252-E260 CarbonylContact O-C 3.52Å; L252-E260 WeakPolarHBondContact O-CA 3.33Å; F253-E260 HydrophobicContact CD1-CB 3.9Å; F253-E260 HydrophobicContact CE1-CB 3.67Å; F253-E260 HydrophobicContact CZ-CB 4.23Å
261L97.9Very high96.5Very high58 Ų5857.2 Ų57.230%0.30429%0.294SS..EExtended strand (participates in β ladder)trans-98.4-34.8173.7-64.5-171000112.5L252 D254 A257L252-L261 HydrophobicContact CD2-CB 4.22Å; L252-L261 HydrophobicContact CD2-CD1 4.26Å; L252-L261 HydrophobicContact CG-CB 4.36Å; L252-L261 PolarHBondContact O-N 3.39Å; D254-L261 HydrophobicContact CB-CD1 3.6Å; D254-L261 HydrophobicContact CB-CD2 4.08Å; D254-L261 HydrophobicContact CB-CG 3.8Å; A257-L261 HydrophobicContact CB-CD2 4.25Å
262M98.1Very high96.4Very high32 Ų3256.4 Ų56.416%0.15829%0.293CS..EExtended strand (participates in β ladder)trans-155.4142.5-173.2-16071.3-107.100110.8L30 R251 L252 Y264 A302L30-M262 HydrophobicContact CB-SD 4.21Å; L30-M262 HydrophobicContact CD2-CB 4.11Å; R251-M262 WeakPolarHBondContact CA-O 3.04Å; L252-M262 HydrophobicContact CB-CB 4.28Å; L252-M262 PolarHBondContact N-O 3.44Å; M262-Y264 HydrophobicContact CB-CE2 4.31Å; M262-Y264 HydrophobicContact CG-CE1 3.88Å; M262-Y264 HydrophobicContact CG-CE2 4.44Å; M262-A302 HydrophobicContact CE-CB 3.94Å; M262-A302 HydrophobicContact CG-CB 3.91Å; M262-A302 HydrophobicContact SD-CB 4.04Å
263C97.9Very high96.4Very high40 Ų4056 Ų5627%0.2729%0.291SS..EExtended strand (participates in β ladder)trans-113.1130.7170.3-1790000108.8R251R251-C263 HydrophobicContact CG-CB 4.43Å
264Y98.1Very high96.4Very high0 Ų057 Ų570%030%0.297CS..EExtended strand (participates in β ladder)trans-108107.4176.4-47.8-86.1000108.3C250 L252 M262 L285 W297 T299 A302C250-Y264 HydrophobicContact CB-CD2 3.9Å; C250-Y264 HydrophobicContact CB-CG 4.44Å; C250-Y264 PolarHBondContact N-O 3.04Å; C250-Y264 WeakPolarHBondContact O-CD2 3.31Å; C250-Y264 PolarHBondContact O-N 3.35Å; L252-Y264 HydrophobicContact CB-CE2 3.99Å; M262-Y264 HydrophobicContact CB-CE2 4.31Å; M262-Y264 HydrophobicContact CG-CE1 3.88Å; M262-Y264 HydrophobicContact CG-CE2 4.44Å; Y264-L285 HydrophobicContact CD2-CD2 3.57Å; Y264-L285 HydrophobicContact CE2-CD2 3.67Å; Y264-L285 HydrophobicContact CG-CD2 4.1Å; Y264-W297 HydrophobicContact CD1-CB 4.15Å; Y264-W297 HydrophobicContact CD1-CE3 4.46Å; Y264-W297 HydrophobicContact CD1-CG 4.49Å; Y264-T299 WeakPolarHBondContact OH-CA 3.22Å; Y264-T299 VanDerWaalsContact OH-CG2 3.25Å; Y264-T299 WeakPolarHBondContact OH-CG2 3.29Å; Y264-T299 PolarHBondContact OH-O 3.39Å; Y264-A302 HydrophobicContact CD1-CB 3.78Å; Y264-A302 HydrophobicContact CE1-CB 3.96Å
265S96.1Very high96.4Very high63 Ų6356.6 Ų56.644%0.44130%0.296SS..  trans-146.1164.6-179.364.70000110
266H93Very high96.4Very high75 Ų7556.3 Ų56.335%0.34730%0.295SS..  trans-150.7138.3173.4-167.868.9000108.9N268 I269 W297H266-N268 PolarHBondContact NE2-ND2 3.43Å; H266-N268 PolarHBondContact O-N 3.46Å; H266-I269 HydrophobicContact CB-CD1 3.79Å; H266-I269 HydrophobicContact CB-CG1 4.01Å; H266-I269 PolarHBondContact O-N 2.82Å; H266-W297 HydrophobicContact CB-CH2 4.1Å
267D88Confident96.4Very high155 Ų15547.6 Ų47.683%0.82926%0.264SS*.THydrogen-bonded Turntrans-57.9-25.6-171-58.6-23.6000114.2
268N90.6Very high96.5Very high137 Ų13746.8 Ų46.873%0.73326%0.255SS*.THydrogen-bonded Turntrans-87.1-6.2178.4-60.6-49000113.8H266H266-N268 PolarHBondContact NE2-ND2 3.43Å; H266-N268 PolarHBondContact O-N 3.46Å
269I92.9Very high96.5Very high17 Ų1745.9 Ų45.99%0.08725%0.251CS..  trans-101.8104.6-180-56.9175.6000107.6A248 H266 Y289 W297A248-I269 HydrophobicContact CB-CG2 4.44Å; A248-I269 WeakPolarHBondContact CB-O 3.3Å; H266-I269 HydrophobicContact CB-CD1 3.79Å; H266-I269 HydrophobicContact CB-CG1 4.01Å; H266-I269 PolarHBondContact O-N 2.82Å; I269-Y289 HydrophobicContact CG2-CD1 3.76Å; I269-Y289 HydrophobicContact CG2-CE1 3.53Å; I269-W297 HydrophobicContact CD1-CH2 4.18Å; I269-W297 HydrophobicContact CD1-CZ2 3.92Å
270I94.3Very high96.5Very high152 Ų15250.1 Ų50.178%0.77927%0.269SS*.  trans-115.27.1-18061.2168.9000112.5
271C96.3Very high96.5Very high25 Ų2550.7 Ų50.717%0.16928%0.282CS..SBendtrans-104.1150.8-173.670.40000110.9A248 D290A248-C271 WeakPolarHBondContact CA-O 3.35Å; A248-C271 VanDerWaalsContact CB-O 3.25Å; A248-C271 WeakPolarHBondContact CB-O 3.28Å; C271-D290 HydrophobicContact CB-CB 4.02Å
272G97.1Very high96.5Very high7 Ų748.1 Ų48.17%0.07227%0.269CS..  trans-65.4151.9-176.900000113.1D290G272-D290 PolarHBondContact O-N 3.02Å; G272-D290 VanDerWaalsContact O-N 3.07Å
273I98.7Very high96.5Very high0 Ų049.4 Ų49.40%027%0.272CS..EExtended strand (participates in β ladder)trans-95.3132.4173.7-64.9144.8000108.6N230 S245 T249 C250 V276 A287 G288 Y289N230-I273 VanDerWaalsContact CB-O 3.28Å; N230-I273 WeakPolarHBondContact CB-O 3.13Å; N230-I273 PolarHBondContact ND2-O 3.32Å; S245-I273 PolarHBondContact O-N 3.23Å; T249-I273 WeakPolarHBondContact O-CD1 3.35Å; C250-I273 HydrophobicContact CB-CD1 4.5Å; C250-I273 WeakPolarHBondContact SG-CD1 3.46Å; I273-V276 HydrophobicContact CG2-CG1 3.79Å; I273-A287 HydrophobicContact CG2-CB 4.31Å; I273-G288 WeakPolarHBondContact CA-O 3.41Å; I273-Y289 HydrophobicContact CD1-CE1 3.9Å; I273-Y289 HydrophobicContact CG1-CD1 3.66Å; I273-Y289 HydrophobicContact CG1-CE1 3.24Å; I273-Y289 HydrophobicContact CG1-CE2 4.44Å; I273-Y289 HydrophobicContact CG1-CG 4.43Å
274T98.7Very high96.5Very high21 Ų2148.7 Ų48.713%0.12927%0.265CS..EExtended strand (participates in β ladder)trans-102-27.1-177.161.20000113.3G288 D290 R314 V315T274-G288 PolarHBondContact N-O 3.33Å; T274-G288 PolarHBondContact OG1-O 2.93Å; T274-D290 WeakPolarHBondContact CG2-OD1 3.06Å; T274-R314 HydrophobicContact CG2-CG 4.37Å; T274-V315 VanDerWaalsContact CB-O 3.3Å; T274-V315 WeakPolarHBondContact CB-O 3.36Å; T274-V315 VanDerWaalsContact CG2-O 3.31Å; T274-V315 WeakPolarHBondContact CG2-O 3.3Å; T274-V315 PolarHBondContact OG1-O 3.27Å
275S98.4Very high96.6Very high10 Ų1048.7 Ų48.77%0.0727%0.265CS..EExtended strand (participates in β ladder)trans-159.1145.2-170.651.60000111A231 A287 G288 L318A231-S275 VanDerWaalsContact CB-CA 3.49Å; S275-A287 CarbonylContact O-C 3.6Å; S275-A287 VanDerWaalsContact O-CA 3.31Å; S275-A287 WeakPolarHBondContact O-CA 3.3Å; S275-G288 PolarHBondContact O-N 3.01Å; S275-L318 WeakPolarHBondContact OG-CD2 3.28Å
276V98.8Very high96.7Very high12 Ų1245.9 Ų45.97%0.07325%0.245CC..EExtended strand (participates in β ladder)trans-138.1144.3178.6-63.10000110.4A231 C233 I273 L285 L286 A287A231-V276 HydrophobicContact CB-CG1 4.38Å; A231-V276 HydrophobicContact CB-CG2 3.94Å; C233-V276 HydrophobicContact CB-CG2 3.92Å; I273-V276 HydrophobicContact CG2-CG1 3.79Å; V276-L285 HydrophobicContact CB-CD1 4.29Å; V276-L286 CarbonylContact C-O 3.6Å; V276-L286 VanDerWaalsContact CA-O 3.3Å; V276-L286 WeakPolarHBondContact CA-O 3.34Å; V276-A287 HydrophobicContact CG1-CB 4.15Å
277A98.7Very high97Very high9 Ų942.3 Ų42.37%0.07423%0.229CC..EExtended strand (participates in β ladder)trans-154.6148.7170.500000112L286 L318 V320A277-L286 PolarHBondContact N-O 3.46Å; A277-L286 PolarHBondContact O-N 2.84Å; A277-L318 HydrophobicContact CB-CD1 3.29Å; A277-V320 HydrophobicContact CB-CG2 4.08Å
278F98.8Very high97.5Very high14 Ų1435 Ų356%0.06119%0.189CC..EExtended strand (participates in β ladder)trans-87.6147.3172.2-74.7-74.5000112.2F235 P236 C242 L252 L285 T299 V320F235-F278 HydrophobicContact CB-CD2 4.42Å; F235-F278 HydrophobicContact CB-CE2 4.13Å; F235-F278 AromaticContact CD2-CD1 3.95Å; F235-F278 HydrophobicContact CD2-CD1 3.95Å; F235-F278 HydrophobicContact CD2-CD2 4.2Å; F235-F278 AromaticContact CD2-CE1 3.72Å; F235-F278 HydrophobicContact CD2-CE1 3.72Å; F235-F278 AromaticContact CD2-CE2 3.97Å; F235-F278 HydrophobicContact CD2-CE2 3.97Å; F235-F278 HydrophobicContact CD2-CG 4.17Å; F235-F278 AromaticContact CD2-CZ 3.73Å; F235-F278 HydrophobicContact CD2-CZ 3.73Å; F235-F278 HydrophobicContact CE2-CD1 4.22Å; F235-F278 HydrophobicContact CE2-CE1 4.12Å; P236-F278 HydrophobicContact CG-CB 4.32Å; C242-F278 HydrophobicContact CB-CE2 3.54Å; C242-F278 HydrophobicContact CB-CZ 3.56Å; L252-F278 HydrophobicContact CD1-CZ 3.89Å; F278-L285 HydrophobicContact CD1-CB 4.28Å; F278-L285 HydrophobicContact CD1-CD1 4.35Å; F278-L285 HydrophobicContact CE1-CB 4.03Å; F278-L285 HydrophobicContact CE1-CD1 4.08Å; F278-L285 HydrophobicContact CZ-CD1 4.18Å; F278-T299 HydrophobicContact CE1-CG2 3.89Å; F278-V320 WeakPolarHBondContact O-CB 3.31Å; F278-V320 WeakPolarHBondContact O-CG2 3.25Å
279S98.5Very high97.9Very high17 Ų1728.4 Ų28.412%0.11916%0.155CC..  trans-62.3160.1156.557.70000111.3S281 G282 R283 L284S279-S281 PolarHBondContact O-N 3.3Å; S279-S281 VanDerWaalsContact O-N 3.12Å; S279-G282 WeakPolarHBondContact O-CA 3.42Å; S279-G282 PolarHBondContact O-N 2.8Å; S279-R283 PolarHBondContact OG-N 2.76Å; S279-L284 PolarHBondContact N-O 2.89Å; S279-L284 WeakPolarHBondContact OG-CA 3.16Å; S279-L284 WeakPolarHBondContact OG-CB 3.46Å; S279-L284 PolarHBondContact OG-N 3.24Å; S279-L284 PolarHBondContact OG-O 2.84Å
280K98.1Very high98.1Very high130 Ų13029.7 Ų29.757%0.56516%0.161SC*.THydrogen-bonded Turntrans-53-37.2-178.6-176.1175.3-17167.10114.5G282 D322 D323K280-G282 VanDerWaalsContact C-N 3.33Å; K280-D322 PolarHBondContact NZ-O 3.05Å; K280-D323 WeakPolarHBondContact CD-O 3.47Å
281S97.9Very high98.2Very high91 Ų9125.3 Ų25.364%0.63614%0.14SC*.THydrogen-bonded Turntrans-80.8-15.2177.663.10000113.5S279 R283S279-S281 PolarHBondContact O-N 3.3Å; S279-S281 VanDerWaalsContact O-N 3.12Å; S281-R283 PolarHBondContact O-N 3.29Å; S281-R283 WeakPolarHBondContact OG-CB 3.4Å; S281-R283 PolarHBondContact OG-N 2.76Å
282G97.8Very high98.3Very high3 Ų328.3 Ų28.33%0.03115%0.15CC..SBendtrans74.54.7-169.500000114.3F235 S279 K280 T299F235-G282 VanDerWaalsContact CE2-CA 3.46Å; F235-G282 WeakPolarHBondContact CE2-O 3.5Å; S279-G282 WeakPolarHBondContact O-CA 3.42Å; S279-G282 PolarHBondContact O-N 2.8Å; K280-G282 VanDerWaalsContact C-N 3.33Å; G282-T299 WeakPolarHBondContact O-CB 3.27Å; G282-T299 PolarHBondContact O-OG1 3.19Å; G282-T299 VanDerWaalsContact O-OG1 3.12Å
283R98.1Very high98.3Very high59 Ų5930 Ų3022%0.22316%0.158CC..SBendtrans-72.5-34.1179.2-177.859.2-175.1-86.1-0112.6D38 V40 S279 S281 D298 T299D38-R283 PolarHBondContact O-NH2 3.34Å; V40-R283 HydrophobicContact CG1-CG 3.58Å; S279-R283 PolarHBondContact OG-N 2.76Å; S281-R283 PolarHBondContact O-N 3.29Å; S281-R283 WeakPolarHBondContact OG-CB 3.4Å; S281-R283 PolarHBondContact OG-N 2.76Å; R283-D298 IonicContact CZ-OD1 2.9Å; R283-D298 IonicContact CZ-OD2 3.96Å; R283-D298 IonicContact NE-OD1 3.34Å; R283-D298 PolarHBondContact NE-OD1 2.75Å; R283-D298 IonicContact NE-OD2 2.75Å; R283-D298 PolarHBondContact NE-OD2 2.99Å; R283-D298 IonicContact NH2-OD1 3.56Å; R283-D298 IonicContact NH2-OD2 3.36Å; R283-D298 PolarHBondContact NH2-OD2 3.34Å; R283-T299 PolarHBondContact O-N 2.88Å; R283-T299 PolarHBondContact O-OG1 2.97Å
284L98.6Very high98.3Very high26 Ų2630.1 Ų30.114%0.13616%0.158CC..EExtended strand (participates in β ladder)trans-106.2133.1175.5-52177.6000110.2V40 I43 S279 L286 V296 W297V40-L284 HydrophobicContact CG1-CD2 4.25Å; V40-L284 HydrophobicContact CG2-CD2 4.17Å; I43-L284 HydrophobicContact CG1-CD1 4.45Å; I43-L284 HydrophobicContact CG1-CD2 4.38Å; S279-L284 PolarHBondContact N-O 2.89Å; S279-L284 WeakPolarHBondContact OG-CA 3.16Å; S279-L284 WeakPolarHBondContact OG-CB 3.46Å; S279-L284 PolarHBondContact OG-N 3.24Å; S279-L284 PolarHBondContact OG-O 2.84Å; L284-L286 HydrophobicContact CB-CD1 4.35Å; L284-V296 HydrophobicContact CB-CG1 4.07Å; L284-V296 HydrophobicContact CD1-CG1 4.04Å; L284-V296 HydrophobicContact CD2-CG1 4.09Å; L284-V296 HydrophobicContact CG-CG1 4.29Å; L284-W297 WeakPolarHBondContact CA-O 3.46Å
285L98.8Very high98.3Very high0 Ų029.1 Ų29.10%015%0.152CC..EExtended strand (participates in β ladder)trans-107.1122165.8168.468000108.2C242 C250 Y264 V276 F278 W297 T299C242-L285 HydrophobicContact CB-CD1 3.97Å; C242-L285 WeakPolarHBondContact SG-CD2 3.4Å; C250-L285 HydrophobicContact CB-CD2 3.98Å; Y264-L285 HydrophobicContact CD2-CD2 3.57Å; Y264-L285 HydrophobicContact CE2-CD2 3.67Å; Y264-L285 HydrophobicContact CG-CD2 4.1Å; V276-L285 HydrophobicContact CB-CD1 4.29Å; F278-L285 HydrophobicContact CD1-CB 4.28Å; F278-L285 HydrophobicContact CD1-CD1 4.35Å; F278-L285 HydrophobicContact CE1-CB 4.03Å; F278-L285 HydrophobicContact CE1-CD1 4.08Å; F278-L285 HydrophobicContact CZ-CD1 4.18Å; L285-W297 HydrophobicContact CB-CB 4.22Å; L285-W297 PolarHBondContact N-O 2.81Å; L285-W297 PolarHBondContact O-N 3.44Å; L285-T299 PolarHBondContact N-OG1 3.08Å
286L98.8Very high98.3Very high4 Ų428.7 Ų28.72%0.02115%0.149CC..EExtended strand (participates in β ladder)trans-102.4129.7176.4-62.491.9000108.5V276 A277 L284 N295 V296 L308 L318 V320 V327V276-L286 CarbonylContact C-O 3.6Å; V276-L286 VanDerWaalsContact CA-O 3.3Å; V276-L286 WeakPolarHBondContact CA-O 3.34Å; A277-L286 PolarHBondContact N-O 3.46Å; A277-L286 PolarHBondContact O-N 2.84Å; L284-L286 HydrophobicContact CB-CD1 4.35Å; L286-N295 WeakPolarHBondContact CA-O 3.43Å; L286-V296 HydrophobicContact CD2-CG2 4.14Å; L286-V296 HydrophobicContact CG-CG1 4.45Å; L286-V296 HydrophobicContact CG-CG2 4.26Å; L286-L308 HydrophobicContact CD2-CD1 4.23Å; L286-L318 HydrophobicContact CB-CD1 4.21Å; L286-V320 HydrophobicContact CD1-CG2 3.98Å; L286-V327 HydrophobicContact CD2-CB 4.1Å; L286-V327 HydrophobicContact CD2-CG1 4.01Å; L286-V327 HydrophobicContact CD2-CG2 3.86Å
287A98.8Very high98.3Very high0 Ų028.2 Ų28.20%015%0.146CC..EExtended strand (participates in β ladder)trans-130.4130.4-179.800000110.4I273 S275 V276 Y289 C294 N295I273-A287 HydrophobicContact CG2-CB 4.31Å; S275-A287 CarbonylContact O-C 3.6Å; S275-A287 VanDerWaalsContact O-CA 3.31Å; S275-A287 WeakPolarHBondContact O-CA 3.3Å; V276-A287 HydrophobicContact CG1-CB 4.15Å; A287-Y289 HydrophobicContact CB-CD2 4.38Å; A287-Y289 HydrophobicContact CB-CE2 3.53Å; A287-Y289 VanDerWaalsContact O-CD2 3.23Å; A287-Y289 WeakPolarHBondContact O-CD2 3.36Å; A287-Y289 VanDerWaalsContact O-CE2 3.29Å; A287-Y289 WeakPolarHBondContact O-CE2 3.39Å; A287-C294 CarbonylContact O-C 3.44Å; A287-C294 WeakPolarHBondContact O-CA 3.32Å; A287-C294 PolarHBondContact O-SG 2.84Å; A287-N295 PolarHBondContact N-O 2.79Å; A287-N295 PolarHBondContact O-N 2.93Å
288G98.6Very high98.3Very high0 Ų027.9 Ų27.90%014%0.143CC..EExtended strand (participates in β ladder)trans-94.3136.9176.500000110.4I273 T274 S275I273-G288 WeakPolarHBondContact CA-O 3.41Å; T274-G288 PolarHBondContact N-O 3.33Å; T274-G288 PolarHBondContact OG1-O 2.93Å; S275-G288 PolarHBondContact O-N 3.01Å
289Y98.6Very high98.2Very high0 Ų027.4 Ų27.40%014%0.141CC..EExtended strand (participates in β ladder)trans-124.3162.4-171-70.9-98.6000112.1I269 I273 A287 D291 F292 N293 N295 W297 V315I269-Y289 HydrophobicContact CG2-CD1 3.76Å; I269-Y289 HydrophobicContact CG2-CE1 3.53Å; I273-Y289 HydrophobicContact CD1-CE1 3.9Å; I273-Y289 HydrophobicContact CG1-CD1 3.66Å; I273-Y289 HydrophobicContact CG1-CE1 3.24Å; I273-Y289 HydrophobicContact CG1-CE2 4.44Å; I273-Y289 HydrophobicContact CG1-CG 4.43Å; A287-Y289 HydrophobicContact CB-CD2 4.38Å; A287-Y289 HydrophobicContact CB-CE2 3.53Å; A287-Y289 VanDerWaalsContact O-CD2 3.23Å; A287-Y289 WeakPolarHBondContact O-CD2 3.36Å; A287-Y289 VanDerWaalsContact O-CE2 3.29Å; A287-Y289 WeakPolarHBondContact O-CE2 3.39Å; Y289-D291 VanDerWaalsContact C-N 3.26Å; Y289-D291 WeakPolarHBondContact CB-OD1 3.4Å; Y289-D291 PolarHBondContact O-N 3.38Å; Y289-F292 PolarHBondContact O-N 3.3Å; Y289-N293 PolarHBondContact N-O 2.86Å; Y289-N295 HydrophobicContact CD2-CB 4.39Å; Y289-N295 WeakPolarHBondContact CD2-ND2 3.43Å; Y289-N295 HydrophobicContact CE2-CB 3.73Å; Y289-N295 WeakPolarHBondContact CE2-ND2 3.47Å; Y289-W297 WeakPolarHBondContact OH-CZ2 3.3Å; Y289-W297 PolarHBondContact OH-NE1 2.77Å; Y289-W297 VanDerWaalsContact OH-NE1 3.08Å; Y289-V315 PolarHBondContact O-N 3.41Å
290D97.9Very high98.2Very high43 Ų4328.8 Ų28.823%0.2315%0.147CC..THydrogen-bonded Turntrans-71.4-18.1176.1-75.5-8.6000114.4C271 G272 T274 F292 R314C271-D290 HydrophobicContact CB-CB 4.02Å; G272-D290 PolarHBondContact O-N 3.02Å; G272-D290 VanDerWaalsContact O-N 3.07Å; T274-D290 WeakPolarHBondContact CG2-OD1 3.06Å; D290-F292 WeakPolarHBondContact O-CD1 3.36Å; D290-F292 VanDerWaalsContact O-CE1 3.29Å; D290-F292 WeakPolarHBondContact O-CE1 3.5Å; D290-F292 PolarHBondContact O-N 3.4Å; D290-R314 IonicContact OD1-CZ 2.69Å; D290-R314 IonicContact OD1-NE 3.05Å; D290-R314 PolarHBondContact OD1-NE 3.17Å; D290-R314 IonicContact OD1-NH2 4Å; D290-R314 PolarHBondContact OD1-NH2 2.67Å; D290-R314 IonicContact OD2-CZ 2.83Å; D290-R314 IonicContact OD2-NE 3.75Å; D290-R314 IonicContact OD2-NH2 3.44Å; D290-R314 PolarHBondContact OD2-NH2 2.88Å
291D97.2Very high98.1Very high61 Ų6124.5 Ų24.533%0.32613%0.128SC..THydrogen-bonded Turntrans-77.712.6173.377.5-19.5000113.8Y289 N293Y289-D291 VanDerWaalsContact C-N 3.26Å; Y289-D291 WeakPolarHBondContact CB-OD1 3.4Å; Y289-D291 PolarHBondContact O-N 3.38Å; D291-N293 PolarHBondContact O-N 2.84Å; D291-N293 PolarHBondContact O-ND2 3.27Å; D291-N293 WeakPolarHBondContact OD1-CB 3.31Å; D291-N293 PolarHBondContact OD1-N 3.47Å; D291-N293 VanDerWaalsContact OD1-N 3.08Å; D291-N293 PolarHBondContact OD2-ND2 3.06Å
292F97.9Very high98Very high88 Ų8821.1 Ų21.139%0.38611%0.105SC..SBendtrans76.7-1.7176.3-39.5-22.4000114Y289 D290 N313 R314 V315Y289-F292 PolarHBondContact O-N 3.3Å; D290-F292 WeakPolarHBondContact O-CD1 3.36Å; D290-F292 VanDerWaalsContact O-CE1 3.29Å; D290-F292 WeakPolarHBondContact O-CE1 3.5Å; D290-F292 PolarHBondContact O-N 3.4Å; F292-N313 WeakPolarHBondContact CB-O 3.16Å; F292-N313 VanDerWaalsContact CD1-CA 3.48Å; F292-N313 VanDerWaalsContact CG-C 3.45Å; F292-R314 HydrophobicContact CD1-CB 4.49Å; F292-V315 WeakPolarHBondContact O-CG2 3.45Å
293N97.6Very high97.9Very high43 Ų4325.5 Ų25.523%0.2313%0.128CC..EExtended strand (participates in β ladder)trans-99.8161.8-179.9-60-54.3000111.7Y289 D291 V307 A309Y289-N293 PolarHBondContact N-O 2.86Å; D291-N293 PolarHBondContact O-N 2.84Å; D291-N293 PolarHBondContact O-ND2 3.27Å; D291-N293 WeakPolarHBondContact OD1-CB 3.31Å; D291-N293 PolarHBondContact OD1-N 3.47Å; D291-N293 VanDerWaalsContact OD1-N 3.08Å; D291-N293 PolarHBondContact OD2-ND2 3.06Å; N293-V307 HydrophobicContact CB-CG1 4.14Å; N293-A309 WeakPolarHBondContact OD1-CB 3.46Å
294C98.3Very high97.8Very high1 Ų128.2 Ų28.21%0.00714%0.139CC..EExtended strand (participates in β ladder)trans-118.2125.2162.5168.30000109.2A287 V307 L308A287-C294 CarbonylContact O-C 3.44Å; A287-C294 WeakPolarHBondContact O-CA 3.32Å; A287-C294 PolarHBondContact O-SG 2.84Å; C294-V307 CarbonylContact O-C 3.59Å; C294-V307 WeakPolarHBondContact O-CA 3.12Å; C294-L308 HydrophobicContact CB-CB 4.07Å; C294-L308 HydrophobicContact CB-CD1 4.45Å; C294-L308 PolarHBondContact N-O 3.47Å; C294-L308 VanDerWaalsContact N-O 3.14Å; C294-L308 PolarHBondContact O-N 3.28Å
295N98.4Very high97.8Very high1 Ų127.5 Ų27.51%0.00514%0.137CC..EExtended strand (participates in β ladder)trans-92.7141.4176.4-65.1-59.7000109.9L286 A287 Y289 W297 R304L286-N295 WeakPolarHBondContact CA-O 3.43Å; A287-N295 PolarHBondContact N-O 2.79Å; A287-N295 PolarHBondContact O-N 2.93Å; Y289-N295 HydrophobicContact CD2-CB 4.39Å; Y289-N295 WeakPolarHBondContact CD2-ND2 3.43Å; Y289-N295 HydrophobicContact CE2-CB 3.73Å; Y289-N295 WeakPolarHBondContact CE2-ND2 3.47Å; N295-W297 HydrophobicContact CB-CZ2 4.34Å; N295-R304 HydrophobicContact CB-CG 4.44Å; N295-R304 WeakPolarHBondContact OD1-CD 3.42Å; N295-R304 PolarHBondContact OD1-NH1 3.13Å
296V98.5Very high97.7Very high0 Ų027.9 Ų27.90%014%0.14CC..EExtended strand (participates in β ladder)trans-108.2111.6174-175.30000107.7L284 L286 R304 A305 G306 L308L284-V296 HydrophobicContact CB-CG1 4.07Å; L284-V296 HydrophobicContact CD1-CG1 4.04Å; L284-V296 HydrophobicContact CD2-CG1 4.09Å; L284-V296 HydrophobicContact CG-CG1 4.29Å; L286-V296 HydrophobicContact CD2-CG2 4.14Å; L286-V296 HydrophobicContact CG-CG1 4.45Å; L286-V296 HydrophobicContact CG-CG2 4.26Å; V296-R304 CarbonylContact O-C 3.6Å; V296-A305 WeakPolarHBondContact O-CA 3.23Å; V296-A305 PolarHBondContact O-N 3.16Å; V296-G306 PolarHBondContact N-O 3.37Å; V296-G306 PolarHBondContact O-N 3.2Å; V296-G306 VanDerWaalsContact O-N 3.11Å; V296-L308 HydrophobicContact CG2-CD1 4.43Å; V296-L308 HydrophobicContact CG2-CD2 4.35Å; V296-L308 HydrophobicContact CG2-CG 4.08Å
297W98.6Very high97.7Very high3 Ų330.7 Ų30.71%0.01116%0.157CC..EExtended strand (participates in β ladder)trans-99140-177.7-60.597.7000110.9Y264 H266 I269 L284 L285 Y289 N295 T299 R304Y264-W297 HydrophobicContact CD1-CB 4.15Å; Y264-W297 HydrophobicContact CD1-CE3 4.46Å; Y264-W297 HydrophobicContact CD1-CG 4.49Å; H266-W297 HydrophobicContact CB-CH2 4.1Å; I269-W297 HydrophobicContact CD1-CH2 4.18Å; I269-W297 HydrophobicContact CD1-CZ2 3.92Å; L284-W297 WeakPolarHBondContact CA-O 3.46Å; L285-W297 HydrophobicContact CB-CB 4.22Å; L285-W297 PolarHBondContact N-O 2.81Å; L285-W297 PolarHBondContact O-N 3.44Å; Y289-W297 WeakPolarHBondContact OH-CZ2 3.3Å; Y289-W297 PolarHBondContact OH-NE1 2.77Å; Y289-W297 VanDerWaalsContact OH-NE1 3.08Å; N295-W297 HydrophobicContact CB-CZ2 4.34Å; W297-T299 PolarHBondContact O-N 2.82Å; W297-R304 HydrophobicContact CE3-CB 4.07Å; W297-R304 HydrophobicContact CH2-CB 4.45Å; W297-R304 HydrophobicContact CZ3-CB 3.98Å
298D98.2Very high97.6Very high2 Ų230.8 Ų30.81%0.01116%0.158CC..EExtended strand (participates in β ladder)trans-76.9111163.6-173.8-27.4000108.3V40 R283 L300 K301 A302 D303V40-D298 HydrophobicContact CG2-CB 4.09Å; R283-D298 IonicContact CZ-OD1 2.9Å; R283-D298 IonicContact CZ-OD2 3.96Å; R283-D298 IonicContact NE-OD1 3.34Å; R283-D298 PolarHBondContact NE-OD1 2.75Å; R283-D298 IonicContact NE-OD2 2.75Å; R283-D298 PolarHBondContact NE-OD2 2.99Å; R283-D298 IonicContact NH2-OD1 3.56Å; R283-D298 IonicContact NH2-OD2 3.36Å; R283-D298 PolarHBondContact NH2-OD2 3.34Å; D298-L300 PolarHBondContact O-N 3.03Å; D298-L300 VanDerWaalsContact O-N 3.17Å; D298-L300 PolarHBondContact OD1-N 2.81Å; D298-K301 HydrophobicContact CB-CB 4.11Å; D298-K301 PolarHBondContact O-N 2.9Å; D298-K301 PolarHBondContact OD1-N 2.87Å; D298-A302 WeakPolarHBondContact O-CA 3.45Å; D298-A302 PolarHBondContact O-N 2.97Å; D298-D303 PolarHBondContact N-O 2.94Å
299T97.8Very high97.6Very high3 Ų333.9 Ų33.92%0.01818%0.184CC..THydrogen-bonded Turntrans-59.6-29.9-175.4-57.90000112.4L252 Y264 F278 G282 R283 L285 W297L252-T299 HydrophobicContact CD2-CG2 4.12Å; Y264-T299 WeakPolarHBondContact OH-CA 3.22Å; Y264-T299 VanDerWaalsContact OH-CG2 3.25Å; Y264-T299 WeakPolarHBondContact OH-CG2 3.29Å; Y264-T299 PolarHBondContact OH-O 3.39Å; F278-T299 HydrophobicContact CE1-CG2 3.89Å; G282-T299 WeakPolarHBondContact O-CB 3.27Å; G282-T299 PolarHBondContact O-OG1 3.19Å; G282-T299 VanDerWaalsContact O-OG1 3.12Å; R283-T299 PolarHBondContact O-N 2.88Å; R283-T299 PolarHBondContact O-OG1 2.97Å; L285-T299 PolarHBondContact N-OG1 3.08Å; W297-T299 PolarHBondContact O-N 2.82Å
300L97.7Very high97.5Very high46 Ų4635.1 Ų35.124%0.24120%0.196CC..THydrogen-bonded Turntrans-86.1-36.3-177.3-60.2179.9000112.1T34 I37 D298T34-L300 HydrophobicContact CG2-CB 3.91Å; T34-L300 HydrophobicContact CG2-CD2 3.99Å; T34-L300 HydrophobicContact CG2-CG 4.37Å; T34-L300 PolarHBondContact OG1-O 2.75Å; I37-L300 HydrophobicContact CD1-CD1 3.71Å; I37-L300 HydrophobicContact CG2-CD1 4.44Å; D298-L300 PolarHBondContact O-N 3.03Å; D298-L300 VanDerWaalsContact O-N 3.17Å; D298-L300 PolarHBondContact OD1-N 2.81Å
301K95.8Very high97.5Very high40 Ų4033.7 Ų33.717%0.17419%0.188CC..THydrogen-bonded Turntrans-94.7-17.2-175.1-64.2-61.9-166.3172.30114.7T34 A35 I37 D298 D303T34-K301 WeakPolarHBondContact O-CE 3.46Å; T34-K301 PolarHBondContact O-NZ 2.98Å; A35-K301 PolarHBondContact O-NZ 3.27Å; I37-K301 WeakPolarHBondContact O-CE 3.14Å; I37-K301 PolarHBondContact O-NZ 2.89Å; D298-K301 HydrophobicContact CB-CB 4.11Å; D298-K301 PolarHBondContact O-N 2.9Å; D298-K301 PolarHBondContact OD1-N 2.87Å; K301-D303 HydrophobicContact CB-CB 4.24Å; K301-D303 PolarHBondContact O-N 2.76Å
302A96.3Very high97.6Very high20 Ų2036.9 Ų36.917%0.16521%0.205CC..  trans59.316.8-167.900000114.9M262 Y264 D298M262-A302 HydrophobicContact CE-CB 3.94Å; M262-A302 HydrophobicContact CG-CB 3.91Å; M262-A302 HydrophobicContact SD-CB 4.04Å; Y264-A302 HydrophobicContact CD1-CB 3.78Å; Y264-A302 HydrophobicContact CE1-CB 3.96Å; D298-A302 WeakPolarHBondContact O-CA 3.45Å; D298-A302 PolarHBondContact O-N 2.97Å
303D95.6Very high97.6Very high96 Ų9635.2 Ų35.251%0.51320%0.201SC..  trans-88.1144.1176.3-70.8-35.2000111.2D298 K301 A305D298-D303 PolarHBondContact N-O 2.94Å; K301-D303 HydrophobicContact CB-CB 4.24Å; K301-D303 PolarHBondContact O-N 2.76Å; D303-A305 PolarHBondContact O-N 2.89Å; D303-A305 VanDerWaalsContact O-N 3.14Å
304R96.8Very high97.6Very high115 Ų11536.1 Ų36.143%0.43420%0.201SC..EExtended strand (participates in β ladder)trans-75103.7171.1-174.717362.7176-5.2110.2N295 V296 W297 V307N295-R304 HydrophobicContact CB-CG 4.44Å; N295-R304 WeakPolarHBondContact OD1-CD 3.42Å; N295-R304 PolarHBondContact OD1-NH1 3.13Å; V296-R304 CarbonylContact O-C 3.6Å; W297-R304 HydrophobicContact CE3-CB 4.07Å; W297-R304 HydrophobicContact CH2-CB 4.45Å; W297-R304 HydrophobicContact CZ3-CB 3.98Å; R304-V307 HydrophobicContact CG-CG2 4.5Å
305A97.3Very high97.7Very high12 Ų1236 Ų3610%0.09920%0.2CC..EExtended strand (participates in β ladder)trans-77.5-29-179.700000113.4V40 R42 I43 V296 D303V40-A305 HydrophobicContact CG2-CB 3.48Å; V40-A305 VanDerWaalsContact CG2-CB 3.48Å; R42-A305 CarbonylContact C-O 3.58Å; R42-A305 WeakPolarHBondContact CA-O 3.42Å; I43-A305 HydrophobicContact CG1-CB 3.94Å; I43-A305 PolarHBondContact N-O 2.93Å; V296-A305 WeakPolarHBondContact O-CA 3.23Å; V296-A305 PolarHBondContact O-N 3.16Å; D303-A305 PolarHBondContact O-N 2.89Å; D303-A305 VanDerWaalsContact O-N 3.14Å
306G97.4Very high97.7Very high7 Ų736.8 Ų36.87%0.07221%0.205CC..EExtended strand (participates in β ladder)trans-164.3170.7-177.600000113.8I43 V296I43-G306 WeakPolarHBondContact O-CA 3.37Å; V296-G306 PolarHBondContact N-O 3.37Å; V296-G306 PolarHBondContact O-N 3.2Å; V296-G306 VanDerWaalsContact O-N 3.11Å
307V97.9Very high97.7Very high63 Ų6337.2 Ų37.238%0.38221%0.208SC..EExtended strand (participates in β ladder)trans-137.2128.5176.5-175.80000108.9N293 C294 R304 A309N293-V307 HydrophobicContact CB-CG1 4.14Å; C294-V307 CarbonylContact O-C 3.59Å; C294-V307 WeakPolarHBondContact O-CA 3.12Å; R304-V307 HydrophobicContact CG-CG2 4.5Å; V307-A309 HydrophobicContact CG1-CB 4.29Å
308L98.3Very high97.7Very high3 Ų337.9 Ų37.92%0.01621%0.212CC..EExtended strand (participates in β ladder)trans-97.487.7171.1-48.4-176.1000108M45 L286 C294 V296 V327 W339M45-L308 HydrophobicContact CB-CD2 3.63Å; M45-L308 HydrophobicContact CG-CD2 4.13Å; M45-L308 HydrophobicContact SD-CD1 4.24Å; M45-L308 HydrophobicContact SD-CD2 3.94Å; L286-L308 HydrophobicContact CD2-CD1 4.23Å; C294-L308 HydrophobicContact CB-CB 4.07Å; C294-L308 HydrophobicContact CB-CD1 4.45Å; C294-L308 PolarHBondContact N-O 3.47Å; C294-L308 VanDerWaalsContact N-O 3.14Å; C294-L308 PolarHBondContact O-N 3.28Å; V296-L308 HydrophobicContact CG2-CD1 4.43Å; V296-L308 HydrophobicContact CG2-CD2 4.35Å; V296-L308 HydrophobicContact CG2-CG 4.08Å; L308-V327 HydrophobicContact CD1-CG1 4.09Å; L308-W339 HydrophobicContact CB-CD2 4.31Å; L308-W339 HydrophobicContact CB-CE3 4.24Å; L308-W339 HydrophobicContact CB-CH2 4.13Å; L308-W339 HydrophobicContact CB-CZ2 4.19Å; L308-W339 HydrophobicContact CB-CZ3 4.15Å; L308-W339 HydrophobicContact CD1-CD2 4.21Å; L308-W339 HydrophobicContact CD1-CG 4.14Å; L308-W339 HydrophobicContact CD2-CD2 4.4Å; L308-W339 HydrophobicContact CD2-CE3 4.09Å
309A97.6Very high97.7Very high65 Ų6538.3 Ų38.354%0.53722%0.217SC..EExtended strand (participates in β ladder)trans-98.7113.917600000109N293 V307N293-A309 WeakPolarHBondContact OD1-CB 3.46Å; V307-A309 HydrophobicContact CG1-CB 4.29Å
310G97.1Very high97.7Very high26 Ų2639.4 Ų39.427%0.26822%0.224SC..  trans-173.24.5176.600000115.6K337G310-K337 WeakPolarHBondContact O-CE 3.38Å; G310-K337 PolarHBondContact O-NZ 2.84Å
311H98.4Very high97.8Very high12 Ų1237.4 Ų37.46%0.05621%0.214CC..  trans-100.8150.7171.5-74.7-72.4000110.2V315 T329 S331 D333 F335H311-V315 HydrophobicContact CB-CG2 4.44Å; H311-T329 PolarHBondContact NE2-OG1 3.12Å; H311-S331 VanDerWaalsContact CG-CB 3.46Å; H311-S331 WeakPolarHBondContact ND1-CB 3.21Å; H311-D333 WeakPolarHBondContact CA-OD2 3.42Å; H311-D333 WeakPolarHBondContact CB-OD2 3.26Å; H311-D333 IonicContact CE1-OD1 3.96Å; H311-D333 IonicContact CE1-OD2 3.92Å; H311-D333 IonicContact CG-OD2 3.5Å; H311-D333 IonicContact ND1-OD1 2.66Å; H311-D333 PolarHBondContact ND1-OD1 3.1Å; H311-D333 IonicContact ND1-OD2 2.8Å; H311-D333 PolarHBondContact ND1-OD2 3.11Å; H311-F335 PolarHBondContact CE1-O 3.4Å
312D98.1Very high97.9Very high128 Ų12839.8 Ų39.868%0.68423%0.228SC*.SBendtrans-97.76.6179.8-61-42.9000112D333D312-D333 HydrophobicContact CB-CB 4.38Å; D312-D333 PolarHBondContact N-OD2 2.79Å
313N98.4Very high97.9Very high54 Ų5441.6 Ų41.629%0.28924%0.235SC..SBendtrans-156.9173.2179.6-150-40.4000110.1F292 V315 S331 W332 D333F292-N313 WeakPolarHBondContact CB-O 3.16Å; F292-N313 VanDerWaalsContact CD1-CA 3.48Å; F292-N313 VanDerWaalsContact CG-C 3.45Å; N313-V315 PolarHBondContact O-N 3.35Å; N313-S331 PolarHBondContact O-OG 2.72Å; N313-W332 HydrophobicContact CB-CB 3.9Å; N313-D333 HydrophobicContact CB-CB 4.06Å
314R98.1Very high98Very high61 Ų6138.7 Ų38.723%0.2323%0.228CC..  trans-42.4128.3-179131.1-177.5-83.5-168.3-4.1110.9T274 D290 F292 S316 S331 W332T274-R314 HydrophobicContact CG2-CG 4.37Å; D290-R314 IonicContact OD1-CZ 2.69Å; D290-R314 IonicContact OD1-NE 3.05Å; D290-R314 PolarHBondContact OD1-NE 3.17Å; D290-R314 IonicContact OD1-NH2 4Å; D290-R314 PolarHBondContact OD1-NH2 2.67Å; D290-R314 IonicContact OD2-CZ 2.83Å; D290-R314 IonicContact OD2-NE 3.75Å; D290-R314 IonicContact OD2-NH2 3.44Å; D290-R314 PolarHBondContact OD2-NH2 2.88Å; F292-R314 HydrophobicContact CD1-CB 4.49Å; R314-S316 PolarHBondContact O-N 3.15Å; R314-S331 VanDerWaalsContact O-CA 3.25Å; R314-S331 WeakPolarHBondContact O-CA 3.47Å; R314-S331 VanDerWaalsContact O-CB 3.31Å; R314-S331 WeakPolarHBondContact O-CB 3.46Å; R314-S331 PolarHBondContact O-OG 3.23Å; R314-W332 HydrophobicContact CB-CD2 4.26Å; R314-W332 HydrophobicContact CB-CE3 4.2Å; R314-W332 HydrophobicContact CB-CG 4.47Å; R314-W332 VanDerWaalsContact CD-CD2 3.44Å; R314-W332 HydrophobicContact CG-CD2 3.83Å; R314-W332 HydrophobicContact CG-CE3 4.17Å; R314-W332 HydrophobicContact CG-CG 4.04Å; R314-W332 VanDerWaalsContact NH1-CZ2 3.29Å; R314-W332 PolarHBondContact O-N 3.41Å
315V98.7Very high98.1Very high0 Ų039.3 Ų39.30%024%0.238CC..EExtended strand (participates in β ladder)trans-73115.2166.9178.70000105.4T274 Y289 F292 H311 N313T274-V315 VanDerWaalsContact CB-O 3.3Å; T274-V315 WeakPolarHBondContact CB-O 3.36Å; T274-V315 VanDerWaalsContact CG2-O 3.31Å; T274-V315 WeakPolarHBondContact CG2-O 3.3Å; T274-V315 PolarHBondContact OG1-O 3.27Å; Y289-V315 PolarHBondContact O-N 3.41Å; F292-V315 WeakPolarHBondContact O-CG2 3.45Å; H311-V315 HydrophobicContact CB-CG2 4.44Å; N313-V315 PolarHBondContact O-N 3.35Å
316S98.6Very high98.1Very high16 Ų1639.4 Ų39.411%0.11224%0.238CC..EExtended strand (participates in β ladder)trans-95.6-26.4-174.453.60000112.8I58 R314 G330I58-S316 VanDerWaalsContact O-CB 3.28Å; I58-S316 WeakPolarHBondContact O-CB 3.43Å; I58-S316 PolarHBondContact O-OG 2.83Å; R314-S316 PolarHBondContact O-N 3.15Å; S316-G330 PolarHBondContact N-O 3.05Å; S316-G330 PolarHBondContact OG-O 2.88Å
317C98.5Very high98.2Very high9 Ų939.2 Ų39.26%0.06124%0.235CC..EExtended strand (participates in β ladder)trans-152.4152.6-17953.80000110.6M61 G330M61-C317 HydrophobicContact CG-CB 4.15Å; C317-G330 PolarHBondContact N-O 2.88Å; C317-G330 PolarHBondContact O-N 2.93Å
318L98.6Very high98.3Very high17 Ų1736.2 Ų36.29%0.08922%0.217CC..EExtended strand (participates in β ladder)trans-147.2157.5171.871.588.3000110.2S275 A277 L286 A328 T329S275-L318 WeakPolarHBondContact OG-CD2 3.28Å; A277-L318 HydrophobicContact CB-CD1 3.29Å; L286-L318 HydrophobicContact CB-CD1 4.21Å; L318-A328 CarbonylContact C-O 3.57Å; L318-A328 WeakPolarHBondContact CA-O 3.46Å; L318-T329 HydrophobicContact CB-CG2 4.13Å
319G98.4Very high98.3Very high12 Ų1236.1 Ų36.112%0.12422%0.217CC..EExtended strand (participates in β ladder)trans-156.6141.5175.500000111.4W63 V327 A328W63-G319 PolarHBondContact NE1-O 3.31Å; G319-V327 CarbonylContact O-C 3.55Å; G319-V327 WeakPolarHBondContact O-CA 3.48Å; G319-V327 WeakPolarHBondContact O-CG2 3.15Å; G319-A328 PolarHBondContact N-O 3.3Å; G319-A328 PolarHBondContact O-N 2.99Å
320V98.8Very high98.3Very high25 Ų2533 Ų3315%0.15219%0.191CC..EExtended strand (participates in β ladder)trans-98.2143.5172.2-177.30000108.4A277 F278 L286 V327A277-V320 HydrophobicContact CB-CG2 4.08Å; F278-V320 WeakPolarHBondContact O-CB 3.31Å; F278-V320 WeakPolarHBondContact O-CG2 3.25Å; L286-V320 HydrophobicContact CD1-CG2 3.98Å; V320-V327 HydrophobicContact CG2-CB 4.29Å; V320-V327 HydrophobicContact CG2-CG2 4.23Å
321T98.7Very high98.4Very high5 Ų531.8 Ų31.83%0.03118%0.178CC..  trans-68.2151.8175.5550000111.7W63 D323 G324 M325 A326W63-T321 HydrophobicContact CD2-CG2 3.66Å; W63-T321 HydrophobicContact CE3-CG2 3.82Å; W63-T321 HydrophobicContact CG-CG2 4.21Å; W63-T321 HydrophobicContact CH2-CG2 3.9Å; W63-T321 HydrophobicContact CZ2-CG2 3.72Å; W63-T321 HydrophobicContact CZ3-CG2 3.94Å; T321-D323 WeakPolarHBondContact CB-OD1 3.39Å; T321-D323 PolarHBondContact O-N 2.69Å; T321-D323 PolarHBondContact OG1-OD1 3.07Å; T321-G324 WeakPolarHBondContact O-CA 3.41Å; T321-G324 PolarHBondContact O-N 3.39Å; T321-G324 PolarHBondContact OG1-N 3.11Å; T321-M325 PolarHBondContact OG1-N 3.29Å; T321-A326 HydrophobicContact CG2-CB 4.18Å; T321-A326 PolarHBondContact N-O 3.42Å; T321-A326 PolarHBondContact OG1-N 3.22Å; T321-A326 VanDerWaalsContact OG1-N 3.13Å; T321-A326 PolarHBondContact OG1-O 3.35Å
322D97.6Very high98.4Very high90 Ų9033.8 Ų33.848%0.48119%0.186SC..THydrogen-bonded Turntrans-60.8-31.3-179.6-70.7-4.9000112.7T65 S67 K280 G324T65-D322 WeakPolarHBondContact CA-OD2 3.31Å; S67-D322 PolarHBondContact OG-N 3.02Å; K280-D322 PolarHBondContact NZ-O 3.05Å; D322-G324 VanDerWaalsContact C-N 3.31Å
323D97.9Very high98.4Very high57 Ų5728.7 Ų28.731%0.30516%0.159SC..THydrogen-bonded Turntrans-80-8.6173.770.30.4000114.1S67 K280 T321 M325S67-D323 VanDerWaalsContact CB-CG 3.48Å; S67-D323 PolarHBondContact OG-N 2.66Å; K280-D323 WeakPolarHBondContact CD-O 3.47Å; T321-D323 WeakPolarHBondContact CB-OD1 3.39Å; T321-D323 PolarHBondContact O-N 2.69Å; T321-D323 PolarHBondContact OG1-OD1 3.07Å; D323-M325 VanDerWaalsContact C-N 3.27Å; D323-M325 HydrophobicContact CB-CG 4.2Å; D323-M325 PolarHBondContact O-N 3.24Å; D323-M325 VanDerWaalsContact OD1-CB 3.28Å; D323-M325 WeakPolarHBondContact OD1-CB 3.25Å; D323-M325 WeakPolarHBondContact OD1-CG 3.41Å; D323-M325 PolarHBondContact OD1-N 3.44Å; D323-M325 WeakPolarHBondContact OD2-CG 2.8Å
324G97.8Very high98.4Very high36 Ų3627.3 Ų27.337%0.37115%0.153SC..SBendtrans72.99.6-178.600000115.4T321 D322T321-G324 WeakPolarHBondContact O-CA 3.41Å; T321-G324 PolarHBondContact O-N 3.39Å; T321-G324 PolarHBondContact OG1-N 3.11Å; D322-G324 VanDerWaalsContact C-N 3.31Å
325M97.9Very high98.5Very high128 Ų12827.3 Ų27.363%0.63116%0.155SC*.SBendtrans-76.1-24.8-174.8-68.7-66.7164.300114.4T321 D323 N340T321-M325 PolarHBondContact OG1-N 3.29Å; D323-M325 VanDerWaalsContact C-N 3.27Å; D323-M325 HydrophobicContact CB-CG 4.2Å; D323-M325 PolarHBondContact O-N 3.24Å; D323-M325 VanDerWaalsContact OD1-CB 3.28Å; D323-M325 WeakPolarHBondContact OD1-CB 3.25Å; D323-M325 WeakPolarHBondContact OD1-CG 3.41Å; D323-M325 PolarHBondContact OD1-N 3.44Å; D323-M325 WeakPolarHBondContact OD2-CG 2.8Å; M325-N340 WeakPolarHBondContact O-CB 3.36Å
326A98.4Very high98.5Very high14 Ų1427.3 Ų27.312%0.11616%0.155CC..  trans-148.3157.2-178.800000112.5T321 I338 W339T321-A326 HydrophobicContact CG2-CB 4.18Å; T321-A326 PolarHBondContact N-O 3.42Å; T321-A326 PolarHBondContact OG1-N 3.22Å; T321-A326 VanDerWaalsContact OG1-N 3.13Å; T321-A326 PolarHBondContact OG1-O 3.35Å; A326-I338 HydrophobicContact CB-CG2 3.78Å; A326-W339 WeakPolarHBondContact CA-O 3.04Å
327V98.7Very high98.5Very high2 Ų228.1 Ų28.11%0.01216%0.156CC..EExtended strand (participates in β ladder)trans-115.5138.7163.757.20000108.9M45 L286 L308 G319 V320 I338 W339M45-V327 HydrophobicContact CE-CG1 4.22Å; M45-V327 HydrophobicContact SD-CG1 3.83Å; L286-V327 HydrophobicContact CD2-CB 4.1Å; L286-V327 HydrophobicContact CD2-CG1 4.01Å; L286-V327 HydrophobicContact CD2-CG2 3.86Å; L308-V327 HydrophobicContact CD1-CG1 4.09Å; G319-V327 CarbonylContact O-C 3.55Å; G319-V327 WeakPolarHBondContact O-CA 3.48Å; G319-V327 WeakPolarHBondContact O-CG2 3.15Å; V320-V327 HydrophobicContact CG2-CB 4.29Å; V320-V327 HydrophobicContact CG2-CG2 4.23Å; V327-I338 CarbonylContact O-C 3.56Å; V327-I338 WeakPolarHBondContact O-CA 3.29Å; V327-W339 HydrophobicContact CG1-CB 3.64Å; V327-W339 HydrophobicContact CG1-CG 4.08Å; V327-W339 PolarHBondContact N-O 3.08Å; V327-W339 PolarHBondContact O-N 2.8Å
328A98.8Very high98.5Very high0 Ų028.1 Ų28.10%016%0.156CC..EExtended strand (participates in β ladder)trans-107.2140.6166.700000110.2M61 W63 L318 G319 K337M61-A328 HydrophobicContact CE-CB 3.49Å; M61-A328 VanDerWaalsContact CE-CB 3.49Å; M61-A328 HydrophobicContact SD-CB 4.31Å; W63-A328 HydrophobicContact CH2-CB 4.45Å; W63-A328 HydrophobicContact CZ2-CB 3.43Å; W63-A328 VanDerWaalsContact CZ2-CB 3.43Å; L318-A328 CarbonylContact C-O 3.57Å; L318-A328 WeakPolarHBondContact CA-O 3.46Å; G319-A328 PolarHBondContact N-O 3.3Å; G319-A328 PolarHBondContact O-N 2.99Å; A328-K337 CarbonylContact C-O 3.59Å; A328-K337 VanDerWaalsContact CA-O 3.26Å; A328-K337 WeakPolarHBondContact CA-O 3.5Å
329T98.9Very high98.5Very high1 Ų127.8 Ų27.81%0.00615%0.153CC..EExtended strand (participates in β ladder)trans-122.1133.4170.557.40000108.9H311 L318 L336 K337 W339H311-T329 PolarHBondContact NE2-OG1 3.12Å; L318-T329 HydrophobicContact CB-CG2 4.13Å; T329-L336 CarbonylContact O-C 3.52Å; T329-L336 VanDerWaalsContact O-CA 3.22Å; T329-L336 WeakPolarHBondContact O-CA 3.2Å; T329-K337 PolarHBondContact N-O 3.14Å; T329-K337 PolarHBondContact O-N 2.64Å; T329-W339 PolarHBondContact OG1-NE1 3.27Å
330G98.8Very high98.2Very high0 Ų031.7 Ų31.70%017%0.171CC..EExtended strand (participates in β ladder)trans-112.7144.5171.700000110.3S316 C317S316-G330 PolarHBondContact N-O 3.05Å; S316-G330 PolarHBondContact OG-O 2.88Å; C317-G330 PolarHBondContact N-O 2.88Å; C317-G330 PolarHBondContact O-N 2.93Å
331S98.8Very high98.2Very high0 Ų032.1 Ų32.10%017%0.172CC..EExtended strand (participates in β ladder)trans-137.2163.6-174.3167.70000112.5I58 H311 N313 R314 D333 S334 F335I58-S331 WeakPolarHBondContact CB-O 3.28Å; I58-S331 PolarHBondContact N-O 3.03Å; H311-S331 VanDerWaalsContact CG-CB 3.46Å; H311-S331 WeakPolarHBondContact ND1-CB 3.21Å; N313-S331 PolarHBondContact O-OG 2.72Å; R314-S331 VanDerWaalsContact O-CA 3.25Å; R314-S331 WeakPolarHBondContact O-CA 3.47Å; R314-S331 VanDerWaalsContact O-CB 3.31Å; R314-S331 WeakPolarHBondContact O-CB 3.46Å; R314-S331 PolarHBondContact O-OG 3.23Å; S331-D333 VanDerWaalsContact CB-OD1 3.28Å; S331-D333 WeakPolarHBondContact CB-OD1 3.44Å; S331-D333 PolarHBondContact O-N 2.97Å; S331-D333 PolarHBondContact OG-N 2.78Å; S331-D333 VanDerWaalsContact OG-N 3.15Å; S331-D333 PolarHBondContact OG-OD1 3.06Å; S331-S334 PolarHBondContact O-N 3.14Å; S331-F335 PolarHBondContact N-O 2.89Å
332W98.7Very high98.2Very high55 Ų5533.5 Ų33.521%0.20818%0.18CC..THydrogen-bonded Turntrans-64.7-9.6169.6-75.89.5000114K57 Y59 N313 R314 S334K57-W332 HydrophobicContact CB-CB 4.21Å; K57-W332 HydrophobicContact CB-CG 3.95Å; K57-W332 HydrophobicContact CD-CB 4.28Å; K57-W332 HydrophobicContact CD-CD2 3.8Å; K57-W332 HydrophobicContact CD-CE3 4.14Å; K57-W332 HydrophobicContact CD-CG 3.89Å; K57-W332 HydrophobicContact CG-CB 3.91Å; K57-W332 HydrophobicContact CG-CD2 4.34Å; K57-W332 HydrophobicContact CG-CG 3.89Å; Y59-W332 AromaticContact CE2-NE1 3.69Å; Y59-W332 AromaticContact CZ-NE1 3.94Å; N313-W332 HydrophobicContact CB-CB 3.9Å; R314-W332 HydrophobicContact CB-CD2 4.26Å; R314-W332 HydrophobicContact CB-CE3 4.2Å; R314-W332 HydrophobicContact CB-CG 4.47Å; R314-W332 VanDerWaalsContact CD-CD2 3.44Å; R314-W332 HydrophobicContact CG-CD2 3.83Å; R314-W332 HydrophobicContact CG-CE3 4.17Å; R314-W332 HydrophobicContact CG-CG 4.04Å; R314-W332 VanDerWaalsContact NH1-CZ2 3.29Å; R314-W332 PolarHBondContact O-N 3.41Å; W332-S334 PolarHBondContact O-N 3.17Å
333D98.4Very high98.2Very high21 Ų2130.3 Ų30.311%0.11216%0.163CC..THydrogen-bonded Turntrans-74.63.5170.671.95.9000114.1H311 D312 N313 S331 F335H311-D333 WeakPolarHBondContact CA-OD2 3.42Å; H311-D333 WeakPolarHBondContact CB-OD2 3.26Å; H311-D333 IonicContact CE1-OD1 3.96Å; H311-D333 IonicContact CE1-OD2 3.92Å; H311-D333 IonicContact CG-OD2 3.5Å; H311-D333 IonicContact ND1-OD1 2.66Å; H311-D333 PolarHBondContact ND1-OD1 3.1Å; H311-D333 IonicContact ND1-OD2 2.8Å; H311-D333 PolarHBondContact ND1-OD2 3.11Å; D312-D333 HydrophobicContact CB-CB 4.38Å; D312-D333 PolarHBondContact N-OD2 2.79Å; N313-D333 HydrophobicContact CB-CB 4.06Å; S331-D333 VanDerWaalsContact CB-OD1 3.28Å; S331-D333 WeakPolarHBondContact CB-OD1 3.44Å; S331-D333 PolarHBondContact O-N 2.97Å; S331-D333 PolarHBondContact OG-N 2.78Å; S331-D333 VanDerWaalsContact OG-N 3.15Å; S331-D333 PolarHBondContact OG-OD1 3.06Å; D333-F335 VanDerWaalsContact C-N 3.28Å; D333-F335 HydrophobicContact CB-CD2 4.22Å; D333-F335 VanDerWaalsContact O-CD2 3.26Å; D333-F335 WeakPolarHBondContact O-CD2 3.35Å; D333-F335 WeakPolarHBondContact O-CE2 2.96Å; D333-F335 PolarHBondContact O-N 2.77Å; D333-F335 WeakPolarHBondContact OD1-CB 3.44Å; D333-F335 PolarHBondContact OD1-N 2.88Å
334S98.4Very high98.2Very high24 Ų2428.8 Ų28.817%0.16816%0.155CC..SBendtrans71.47.9-178.875.70000116.1A56 I58 S331 W332A56-S334 WeakPolarHBondContact O-CA 3.46Å; A56-S334 WeakPolarHBondContact O-CB 3.29Å; I58-S334 VanDerWaalsContact CD1-C 3.42Å; I58-S334 WeakPolarHBondContact CD1-O 3.46Å; S331-S334 PolarHBondContact O-N 3.14Å; W332-S334 PolarHBondContact O-N 3.17Å
335F98.5Very high98.3Very high61 Ų6128.3 Ų28.327%0.26814%0.141SC..  trans-106.4147.7177.6-59-64.1000112.5T50 R52 I58 H311 S331 D333T50-F335 HydrophobicContact CG2-CB 4.32Å; T50-F335 HydrophobicContact CG2-CD1 4.14Å; T50-F335 HydrophobicContact CG2-CG 4.36Å; R52-F335 HydrophobicContact CB-CE1 4.4Å; R52-F335 HydrophobicContact CG-CD1 3.85Å; R52-F335 HydrophobicContact CG-CE1 3.76Å; I58-F335 WeakPolarHBondContact CD1-O 3.19Å; H311-F335 PolarHBondContact CE1-O 3.4Å; S331-F335 PolarHBondContact N-O 2.89Å; D333-F335 VanDerWaalsContact C-N 3.28Å; D333-F335 HydrophobicContact CB-CD2 4.22Å; D333-F335 VanDerWaalsContact O-CD2 3.26Å; D333-F335 WeakPolarHBondContact O-CD2 3.35Å; D333-F335 WeakPolarHBondContact O-CE2 2.96Å; D333-F335 PolarHBondContact O-N 2.77Å; D333-F335 WeakPolarHBondContact OD1-CB 3.44Å; D333-F335 PolarHBondContact OD1-N 2.88Å
336L98.8Very high98.3Very high0 Ų021.7 Ų21.70%011%0.108CC..EExtended strand (participates in β ladder)trans-106.1139.6157.5-58.292.7000109.7T50 L51 I58 M61 L70 W82 T329T50-L336 CarbonylContact C-O 3.56Å; T50-L336 WeakPolarHBondContact CA-O 3.11Å; L51-L336 HydrophobicContact CB-CB 4.08Å; L51-L336 HydrophobicContact CB-CD1 4.43Å; L51-L336 HydrophobicContact CD1-CB 4.08Å; L51-L336 HydrophobicContact CG-CB 4.28Å; L51-L336 PolarHBondContact N-O 3.41Å; L51-L336 PolarHBondContact O-N 3.43Å; I58-L336 HydrophobicContact CD1-CD1 3.44Å; I58-L336 VanDerWaalsContact CD1-CD1 3.44Å; I58-L336 HydrophobicContact CD1-CG 3.88Å; I58-L336 HydrophobicContact CG1-CD1 4.47Å; M61-L336 HydrophobicContact CB-CD2 3.89Å; M61-L336 HydrophobicContact CG-CD2 4.31Å; L70-L336 HydrophobicContact CD1-CD2 3.79Å; W82-L336 HydrophobicContact CZ2-CD1 4.3Å; T329-L336 CarbonylContact O-C 3.52Å; T329-L336 VanDerWaalsContact O-CA 3.22Å; T329-L336 WeakPolarHBondContact O-CA 3.2Å
337K98.8Very high98.3Very high34 Ų3422.2 Ų22.215%0.14811%0.108CC..EExtended strand (participates in β ladder)trans-120.9135.2176.6-67.8-178.8-171-129.90109.6T47 R49 T50 G310 A328 T329 W339T47-K337 HydrophobicContact CG2-CB 4Å; T47-K337 HydrophobicContact CG2-CD 4.32Å; T47-K337 HydrophobicContact CG2-CG 4.12Å; R49-K337 WeakPolarHBondContact O-CA 3.23Å; T50-K337 HydrophobicContact CG2-CG 4.49Å; G310-K337 WeakPolarHBondContact O-CE 3.38Å; G310-K337 PolarHBondContact O-NZ 2.84Å; A328-K337 CarbonylContact C-O 3.59Å; A328-K337 VanDerWaalsContact CA-O 3.26Å; A328-K337 WeakPolarHBondContact CA-O 3.5Å; T329-K337 PolarHBondContact N-O 3.14Å; T329-K337 PolarHBondContact O-N 2.64Å; K337-W339 HydrophobicContact CB-CZ2 3.93Å; K337-W339 HydrophobicContact CD-CH2 4.44Å; K337-W339 HydrophobicContact CD-CZ2 3.92Å; K337-W339 PolarHBondContact O-NE1 3.2Å
338I98.8Very high98.2Very high9 Ų923.8 Ų23.85%0.04612%0.115CC..EExtended strand (participates in β ladder)trans-107.2126.6175.9-52-176.1000108.1T47 R48 R49 L51 W63 L70 A326 V327T47-I338 CarbonylContact C-O 3.49Å; T47-I338 WeakPolarHBondContact CA-O 3.11Å; R48-I338 PolarHBondContact N-O 3.21Å; R49-I338 HydrophobicContact CB-CB 4.05Å; R49-I338 HydrophobicContact CB-CD1 4.08Å; R49-I338 HydrophobicContact CB-CG1 4.15Å; R49-I338 HydrophobicContact CG-CD1 4.45Å; R49-I338 PolarHBondContact N-O 2.87Å; R49-I338 PolarHBondContact O-N 2.99Å; L51-I338 HydrophobicContact CD1-CD1 4.32Å; L51-I338 HydrophobicContact CD2-CD1 4.45Å; L51-I338 HydrophobicContact CG-CD1 4.5Å; W63-I338 HydrophobicContact CH2-CD1 4.08Å; L70-I338 HydrophobicContact CD2-CD1 4.44Å; A326-I338 HydrophobicContact CB-CG2 3.78Å; V327-I338 CarbonylContact O-C 3.56Å; V327-I338 WeakPolarHBondContact O-CA 3.29Å
339W98.7Very high98.2Very high9 Ų925.8 Ų25.83%0.03413%0.125CC..EExtended strand (participates in β ladder)trans-119.2142.4-174.9-40.373.6000110.9M45 R46 T47 L308 A326 V327 T329 K337M45-W339 HydrophobicContact CB-CB 4.09Å; M45-W339 HydrophobicContact SD-CB 4.37Å; R46-W339 WeakPolarHBondContact O-CA 3.39Å; T47-W339 WeakPolarHBondContact OG1-CH2 3.39Å; T47-W339 WeakPolarHBondContact OG1-CZ3 3.26Å; L308-W339 HydrophobicContact CB-CD2 4.31Å; L308-W339 HydrophobicContact CB-CE3 4.24Å; L308-W339 HydrophobicContact CB-CH2 4.13Å; L308-W339 HydrophobicContact CB-CZ2 4.19Å; L308-W339 HydrophobicContact CB-CZ3 4.15Å; L308-W339 HydrophobicContact CD1-CD2 4.21Å; L308-W339 HydrophobicContact CD1-CG 4.14Å; L308-W339 HydrophobicContact CD2-CD2 4.4Å; L308-W339 HydrophobicContact CD2-CE3 4.09Å; A326-W339 WeakPolarHBondContact CA-O 3.04Å; V327-W339 HydrophobicContact CG1-CB 3.64Å; V327-W339 HydrophobicContact CG1-CG 4.08Å; V327-W339 PolarHBondContact N-O 3.08Å; V327-W339 PolarHBondContact O-N 2.8Å; T329-W339 PolarHBondContact OG1-NE1 3.27Å; K337-W339 HydrophobicContact CB-CZ2 3.93Å; K337-W339 HydrophobicContact CD-CH2 4.44Å; K337-W339 HydrophobicContact CD-CZ2 3.92Å; K337-W339 PolarHBondContact O-NE1 3.2Å
340N92.9Very high98.1Very high95 Ų9528 Ų2851%0.50814%0.136SC..  trans-1600160.769.719.1000111.4R46 R48 M325R46-N340 PolarHBondContact N-O 3.32Å; R46-N340 PolarHBondContact O-N 2.85Å; R48-N340 WeakPolarHBondContact CD-OD1 3.49Å; R48-N340 WeakPolarHBondContact CG-OD1 3.38Å; R48-N340 PolarHBondContact NE-O 3.48Å; R48-N340 VanDerWaalsContact NE-O 3.1Å; R48-N340 PolarHBondContact NE-OD1 3.37Å; R48-N340 PolarHBondContact NH2-O 3.07Å; M325-N340 WeakPolarHBondContact O-CB 3.36Å

Retrieved 340 of 340 residues in 415.6 ms (Link to these results)

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