A0A096M947_POEFO 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 (A0A3B3U158), UniProt , Accession A0A096M947, Species POEFO (Poecilia formosa, Amazon molly), 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
1M68Low93.2Very high159 Ų159105.9 Ų105.978%0.78353%0.528SS*.  0125.10-166179.9-65.300106D5 Q6M1-D5 HydrophobicContact CG-CB 3.7Å; M1-Q6 HydrophobicContact CG-CG 4.07Å; M1-Q6 HydrophobicContact SD-CG 3.79Å
2S91.8Very high93.5Very high67 Ų67104.7 Ų104.747%0.46952%0.519SS..  trans-65.7152.3179.4-176.70000109.8L4 D5 Q6S2-L4 PolarHBondContact O-N 3.45Å; S2-L4 PolarHBondContact OG-N 2.8Å; S2-D5 WeakPolarHBondContact CB-OD2 3.48Å; S2-D5 PolarHBondContact N-OD2 2.76Å; S2-D5 VanDerWaalsContact N-OD2 3.17Å; S2-D5 WeakPolarHBondContact O-CB 3.4Å; S2-D5 PolarHBondContact O-N 2.85Å; S2-Q6 PolarHBondContact O-N 2.73Å; S2-Q6 VanDerWaalsContact O-N 3.12Å
3E95.1Very high93.8Very high148 Ų148105 Ų10569%0.69252%0.518SS*.Hα-helixtrans-53-37.5171-176.5179.7173.200111D5 Q6 L7E3-D5 VanDerWaalsContact C-N 3.34Å; E3-D5 PolarHBondContact O-N 3.44Å; E3-Q6 PolarHBondContact O-N 3.34Å; E3-L7 HydrophobicContact CG-CD1 4.48Å; E3-L7 WeakPolarHBondContact O-CG 3.47Å; E3-L7 PolarHBondContact O-N 3.48Å
4L95.2Very high94.1Very high93 Ų93103.5 Ų103.549%0.48751%0.513SS..Hα-helixtrans-61.8-39.1174.9-177.265.2000113S2 R8S2-L4 PolarHBondContact O-N 3.45Å; S2-L4 PolarHBondContact OG-N 2.8Å; L4-R8 WeakPolarHBondContact O-CB 3.48Å; L4-R8 VanDerWaalsContact O-CG 3.3Å; L4-R8 WeakPolarHBondContact O-CG 3.49Å; L4-R8 PolarHBondContact O-N 2.93Å
5D95.3Very high94.3Very high72 Ų72103.9 Ų103.939%0.38551%0.51SS..Hα-helixtrans-71.5-35.8-179.8-60.8-36.5000110.8M1 S2 E3 R8 Q9M1-D5 HydrophobicContact CG-CB 3.7Å; S2-D5 WeakPolarHBondContact CB-OD2 3.48Å; S2-D5 PolarHBondContact N-OD2 2.76Å; S2-D5 VanDerWaalsContact N-OD2 3.17Å; S2-D5 WeakPolarHBondContact O-CB 3.4Å; S2-D5 PolarHBondContact O-N 2.85Å; E3-D5 VanDerWaalsContact C-N 3.34Å; E3-D5 PolarHBondContact O-N 3.44Å; D5-R8 PolarHBondContact O-N 2.98Å; D5-Q9 WeakPolarHBondContact O-CB 3.37Å; D5-Q9 PolarHBondContact O-N 2.94Å
6Q96.3Very high94.5Very high109 Ų109101.5 Ų101.551%0.50950%0.5SS..Hα-helixtrans-62.7-49.2174.6-67.7175.5-4.100110.9M1 S2 E3 R8 Q9 E10M1-Q6 HydrophobicContact CG-CG 4.07Å; M1-Q6 HydrophobicContact SD-CG 3.79Å; S2-Q6 PolarHBondContact O-N 2.73Å; S2-Q6 VanDerWaalsContact O-N 3.12Å; E3-Q6 PolarHBondContact O-N 3.34Å; Q6-R8 VanDerWaalsContact C-N 3.33Å; Q6-R8 PolarHBondContact O-N 3.36Å; Q6-Q9 PolarHBondContact O-N 2.8Å; Q6-E10 WeakPolarHBondContact O-CB 3.33Å; Q6-E10 PolarHBondContact O-N 3.05Å
7L97.2Very high94.7Very high94 Ų94101.5 Ų101.549%0.49250%0.499SS..Hα-helixtrans-62.6-38.4177.7-70172.7000112.4E3 A11E3-L7 HydrophobicContact CG-CD1 4.48Å; E3-L7 WeakPolarHBondContact O-CG 3.47Å; E3-L7 PolarHBondContact O-N 3.48Å; L7-A11 WeakPolarHBondContact O-CB 3.36Å; L7-A11 PolarHBondContact O-N 3.32Å
8R95.8Very high94.8Very high156 Ų156100.4 Ų100.459%0.58949%0.494SS*.Hα-helixtrans-63.9-44.5174.3-78.5174.6175.4178.8-2.3111.9L4 D5 Q6 A11 E12L4-R8 WeakPolarHBondContact O-CB 3.48Å; L4-R8 VanDerWaalsContact O-CG 3.3Å; L4-R8 WeakPolarHBondContact O-CG 3.49Å; L4-R8 PolarHBondContact O-N 2.93Å; D5-R8 PolarHBondContact O-N 2.98Å; Q6-R8 VanDerWaalsContact C-N 3.33Å; Q6-R8 PolarHBondContact O-N 3.36Å; R8-A11 PolarHBondContact O-N 3.23Å; R8-E12 PolarHBondContact O-N 2.81Å; R8-E12 VanDerWaalsContact O-N 3.07Å
9Q96.4Very high94.9Very high118 Ų118102.7 Ų102.755%0.55150%0.497SS*.Hα-helixtrans-65.5-41.7178.8-172.6174.73.800111.4D5 Q6 E12 Q13D5-Q9 WeakPolarHBondContact O-CB 3.37Å; D5-Q9 PolarHBondContact O-N 2.94Å; Q6-Q9 PolarHBondContact O-N 2.8Å; Q9-E12 PolarHBondContact O-N 2.86Å; Q9-Q13 WeakPolarHBondContact O-CB 3.5Å; Q9-Q13 PolarHBondContact O-N 2.8Å
10E97.7Very high95.1Very high107 Ų107102.7 Ų102.750%0.550%0.5SS..Hα-helixtrans-61.1-45.2174.6-175.1177-172.800111.5Q6 E12 Q13 L14Q6-E10 WeakPolarHBondContact O-CB 3.33Å; Q6-E10 PolarHBondContact O-N 3.05Å; E10-E12 PolarHBondContact O-N 2.99Å; E10-Q13 WeakPolarHBondContact O-CB 3.39Å; E10-Q13 PolarHBondContact O-N 3.35Å; E10-L14 HydrophobicContact CG-CD1 4.24Å; E10-L14 WeakPolarHBondContact O-CG 3.27Å; E10-L14 PolarHBondContact O-N 2.96Å
11A96.1Very high95.2Very high42 Ų42100.6 Ų100.635%0.34750%0.499SS..Hα-helixtrans-60-44.5177.100000112.4L7 R8 Q13 L14 K15L7-A11 WeakPolarHBondContact O-CB 3.36Å; L7-A11 PolarHBondContact O-N 3.32Å; R8-A11 PolarHBondContact O-N 3.23Å; A11-Q13 VanDerWaalsContact C-N 3.35Å; A11-L14 PolarHBondContact O-N 3.38Å; A11-K15 WeakPolarHBondContact O-CG 3.35Å; A11-K15 PolarHBondContact O-N 3.46Å
12E96.8Very high96.6Very high91 Ų9195 Ų9543%0.42547%0.469SS..Hα-helixtrans-66.5-36.3175.7-71-53.6130.500112.4R8 Q9 E10 K15 N16R8-E12 PolarHBondContact O-N 2.81Å; R8-E12 VanDerWaalsContact O-N 3.07Å; Q9-E12 PolarHBondContact O-N 2.86Å; E10-E12 PolarHBondContact O-N 2.99Å; E12-K15 PolarHBondContact O-N 2.85Å; E12-K15 IonicContact OE1-NZ 3.55Å; E12-K15 PolarHBondContact OE1-NZ 3.38Å; E12-N16 VanDerWaalsContact O-CG 3.26Å; E12-N16 PolarHBondContact O-N 2.79Å; E12-N16 PolarHBondContact O-ND2 3.23Å; E12-N16 VanDerWaalsContact O-ND2 3.17Å
13Q98Very high96.8Very high109 Ų10999.4 Ų99.451%0.50948%0.48SS..Hα-helixtrans-63.4-45.5174.5-174.9175.1-0.900111.7Q9 E10 A11 N16 Q17Q9-Q13 WeakPolarHBondContact O-CB 3.5Å; Q9-Q13 PolarHBondContact O-N 2.8Å; E10-Q13 WeakPolarHBondContact O-CB 3.39Å; E10-Q13 PolarHBondContact O-N 3.35Å; A11-Q13 VanDerWaalsContact C-N 3.35Å; Q13-N16 PolarHBondContact O-N 2.71Å; Q13-Q17 WeakPolarHBondContact O-CG 3.48Å; Q13-Q17 PolarHBondContact O-N 3.5Å
14L98.2Very high96.9Very high84 Ų8496.5 Ų96.544%0.4448%0.481SS..Hα-helixtrans-63.1-41.3176.3-70.2171.3000111.7E10 A11 N16 Q17 I18E10-L14 HydrophobicContact CG-CD1 4.24Å; E10-L14 WeakPolarHBondContact O-CG 3.27Å; E10-L14 PolarHBondContact O-N 2.96Å; A11-L14 PolarHBondContact O-N 3.38Å; L14-N16 VanDerWaalsContact C-N 3.32Å; L14-N16 PolarHBondContact O-N 3.1Å; L14-Q17 PolarHBondContact O-N 3.3Å; L14-I18 WeakPolarHBondContact O-CG1 3.48Å; L14-I18 PolarHBondContact O-N 3.12Å
15K96.3Very high97Very high110 Ų11096.3 Ų96.348%0.47849%0.486SS..Hα-helixtrans-59.6-42.4173.8-73.8175.1-171.2172.50112.1A11 E12 I18 R19A11-K15 WeakPolarHBondContact O-CG 3.35Å; A11-K15 PolarHBondContact O-N 3.46Å; E12-K15 PolarHBondContact O-N 2.85Å; E12-K15 IonicContact OE1-NZ 3.55Å; E12-K15 PolarHBondContact OE1-NZ 3.38Å; K15-I18 PolarHBondContact O-N 2.97Å; K15-R19 WeakPolarHBondContact O-CB 3.4Å; K15-R19 PolarHBondContact O-N 2.54Å
16N97.3Very high96.9Very high65 Ų6595.5 Ų95.535%0.34849%0.49SS..Hα-helixtrans-65.3-42.3177.1-70.4-30.9000111.5E12 Q13 L14 I18 R19 D20E12-N16 VanDerWaalsContact O-CG 3.26Å; E12-N16 PolarHBondContact O-N 2.79Å; E12-N16 PolarHBondContact O-ND2 3.23Å; E12-N16 VanDerWaalsContact O-ND2 3.17Å; Q13-N16 PolarHBondContact O-N 2.71Å; L14-N16 VanDerWaalsContact C-N 3.32Å; L14-N16 PolarHBondContact O-N 3.1Å; N16-I18 VanDerWaalsContact C-N 3.34Å; N16-I18 PolarHBondContact O-N 3.17Å; N16-R19 WeakPolarHBondContact O-CB 3.46Å; N16-R19 PolarHBondContact O-N 3.19Å; N16-R19 PolarHBondContact OD1-NH1 2.92Å; N16-D20 PolarHBondContact O-N 3.23Å
17Q98.2Very high96.8Very high102 Ų10297.6 Ų97.648%0.47750%0.504SS..Hα-helixtrans-59.1-43.6174.7-71.4173.85.500112.2Q13 L14 D20 A21Q13-Q17 WeakPolarHBondContact O-CG 3.48Å; Q13-Q17 PolarHBondContact O-N 3.5Å; L14-Q17 PolarHBondContact O-N 3.3Å; Q17-D20 PolarHBondContact O-N 3.42Å; Q17-A21 WeakPolarHBondContact O-CB 3.11Å; Q17-A21 PolarHBondContact O-N 3.28Å
18I97.6Very high96.8Very high81 Ų8195.2 Ų95.242%0.41550%0.498SS..Hα-helixtrans-62.7-44.6175.8-67.7165.9000110.5L14 K15 N16 D20 A21 R22L14-I18 WeakPolarHBondContact O-CG1 3.48Å; L14-I18 PolarHBondContact O-N 3.12Å; K15-I18 PolarHBondContact O-N 2.97Å; N16-I18 VanDerWaalsContact C-N 3.34Å; N16-I18 PolarHBondContact O-N 3.17Å; I18-D20 VanDerWaalsContact C-N 3.34Å; I18-D20 PolarHBondContact O-N 3.01Å; I18-A21 PolarHBondContact O-N 3.41Å; I18-R22 HydrophobicContact CG2-CG 4.45Å; I18-R22 WeakPolarHBondContact O-CG 3.34Å; I18-R22 PolarHBondContact O-N 3.41Å
19R96.4Very high96.7Very high144 Ų14490.7 Ų90.754%0.54349%0.488SS..Hα-helixtrans-60.2-44.9178-171.2-172.4-62.4130.33.4111.5K15 N16 R22 K23K15-R19 WeakPolarHBondContact O-CB 3.4Å; K15-R19 PolarHBondContact O-N 2.54Å; N16-R19 WeakPolarHBondContact O-CB 3.46Å; N16-R19 PolarHBondContact O-N 3.19Å; N16-R19 PolarHBondContact OD1-NH1 2.92Å; R19-R22 PolarHBondContact O-N 3.09Å; R19-K23 WeakPolarHBondContact O-CB 3.42Å; R19-K23 PolarHBondContact O-N 2.77Å
20D97.8Very high96.7Very high103 Ų10386.7 Ų86.755%0.55147%0.47SS*.Hα-helixtrans-66.9-39.5179.2-68.8-22.4000111.4N16 Q17 I18 K23 A24N16-D20 PolarHBondContact O-N 3.23Å; Q17-D20 PolarHBondContact O-N 3.42Å; I18-D20 VanDerWaalsContact C-N 3.34Å; I18-D20 PolarHBondContact O-N 3.01Å; D20-K23 PolarHBondContact O-N 3.17Å; D20-A24 WeakPolarHBondContact O-CB 3.39Å; D20-A24 PolarHBondContact O-N 2.98Å
21A98.1Very high96.5Very high58 Ų5884.5 Ų84.548%0.47947%0.467SS..Hα-helixtrans-63.1-46.2174.800000112.3Q17 I18 K23 A24 C25Q17-A21 WeakPolarHBondContact O-CB 3.11Å; Q17-A21 PolarHBondContact O-N 3.28Å; I18-A21 PolarHBondContact O-N 3.41Å; A21-K23 PolarHBondContact O-N 3.28Å; A21-A24 WeakPolarHBondContact O-CB 3.13Å; A21-A24 PolarHBondContact O-N 2.79Å; A21-C25 PolarHBondContact O-N 2.77Å
22R97.3Very high96.5Very high41 Ų4188.2 Ų88.216%0.15548%0.477CS..Hα-helixtrans-59.7-46175.1-73.1173.1179.6176.7-6111.5I18 R19 A24 C25 A26 T221 T223 D258 Q259I18-R22 HydrophobicContact CG2-CG 4.45Å; I18-R22 WeakPolarHBondContact O-CG 3.34Å; I18-R22 PolarHBondContact O-N 3.41Å; R19-R22 PolarHBondContact O-N 3.09Å; R22-A24 VanDerWaalsContact C-N 3.31Å; R22-A24 PolarHBondContact O-N 3Å; R22-C25 CarbonylContact O-C 3.53Å; R22-C25 PolarHBondContact O-N 3.04Å; R22-A26 PolarHBondContact O-N 2.79Å; R22-A26 VanDerWaalsContact O-N 3.13Å; R22-T221 PolarHBondContact NH2-O 3.44Å; R22-T223 PolarHBondContact NH1-OG1 2.94Å; R22-D258 WeakPolarHBondContact CD-O 3.43Å; R22-D258 VanDerWaalsContact CZ-O 3.27Å; R22-D258 IonicContact CZ-OD2 3.82Å; R22-D258 VanDerWaalsContact CZ-OD2 3.23Å; R22-D258 PolarHBondContact NE-O 2.51Å; R22-D258 IonicContact NE-OD2 3.92Å; R22-D258 PolarHBondContact NE-OD2 2.72Å; R22-D258 PolarHBondContact NH2-O 2.9Å; R22-D258 IonicContact NH2-OD1 2.82Å; R22-D258 IonicContact NH2-OD2 3.29Å; R22-D258 PolarHBondContact NH2-OD2 3.17Å; R22-Q259 PolarHBondContact O-NE2 3.37Å; R22-Q259 PolarHBondContact O-OE1 3.05Å
23K96.1Very high96.5Very high161 Ų16189.8 Ų89.870%0.749%0.487SS*.Hα-helixtrans-62.7-36177.7-172.7174.3-178.7179.20112.5R19 D20 A21 C25 A26R19-K23 WeakPolarHBondContact O-CB 3.42Å; R19-K23 PolarHBondContact O-N 2.77Å; D20-K23 PolarHBondContact O-N 3.17Å; A21-K23 PolarHBondContact O-N 3.28Å; K23-C25 PolarHBondContact O-N 2.85Å; K23-A26 PolarHBondContact O-N 3.33Å
24A97.2Very high96.4Very high86 Ų8685 Ų8571%0.71147%0.465SS*.Hα-helixtrans-65.5-26.6175.200000112.8D20 A21 R22D20-A24 WeakPolarHBondContact O-CB 3.39Å; D20-A24 PolarHBondContact O-N 2.98Å; A21-A24 WeakPolarHBondContact O-CB 3.13Å; A21-A24 PolarHBondContact O-N 2.79Å; R22-A24 VanDerWaalsContact C-N 3.31Å; R22-A24 PolarHBondContact O-N 3Å
25C96.3Very high96.2Very high90 Ų9084 Ų8461%0.60847%0.469SS*.THydrogen-bonded Turntrans-93.2-4.3176.5-63.50000114.1A21 R22 K23 D27A21-C25 PolarHBondContact O-N 2.77Å; R22-C25 CarbonylContact O-C 3.53Å; R22-C25 PolarHBondContact O-N 3.04Å; K23-C25 PolarHBondContact O-N 2.85Å; C25-D27 VanDerWaalsContact C-N 3.33Å; C25-D27 PolarHBondContact O-N 3.47Å; C25-D27 VanDerWaalsContact O-N 3.12Å
26A93.7Very high96.2Very high55 Ų5586.5 Ų86.546%0.45549%0.487SS..  trans-86.369.7-179.500000111.2R22 K23R22-A26 PolarHBondContact O-N 2.79Å; R22-A26 VanDerWaalsContact O-N 3.13Å; K23-A26 PolarHBondContact O-N 3.33Å
27D95.4Very high96.2Very high152 Ų15286 Ų8681%0.81349%0.486SS*.  trans-81.3-32.8-174.964.2-25.1000114.2C25C25-D27 VanDerWaalsContact C-N 3.33Å; C25-D27 PolarHBondContact O-N 3.47Å; C25-D27 VanDerWaalsContact O-N 3.12Å
28A95.4Very high96Very high44 Ų4489.1 Ų89.136%0.36450%0.501SS..  trans-146163.4177.400000111.9I33A28-I33 HydrophobicContact CB-CD1 4.02Å; A28-I33 HydrophobicContact CB-CG1 4.37Å
29T95.4Very high95.9Very high62 Ų6288.5 Ų88.538%0.3851%0.508SS..  trans-100.4152.9172.767.20000111.4S31 Q32 I33T29-S31 PolarHBondContact O-N 2.89Å; T29-S31 PolarHBondContact OG1-OG 3.41Å; T29-Q32 VanDerWaalsContact N-OE1 3.1Å; T29-Q32 WeakPolarHBondContact O-CB 3.36Å; T29-Q32 PolarHBondContact O-N 2.89Å; T29-Q32 VanDerWaalsContact OG1-CG 3.28Å; T29-Q32 WeakPolarHBondContact OG1-CG 3.45Å; T29-Q32 PolarHBondContact OG1-N 2.94Å; T29-I33 WeakPolarHBondContact O-CG1 3.41Å; T29-I33 PolarHBondContact O-N 3.39Å
30L95.5Very high95.8Very high33 Ų3383.9 Ų83.917%0.17350%0.496CS..Hα-helixtrans-57.4-35.6176.6178.763.3000111.9Q32 I33 T34 L252 L261 M262L30-Q32 VanDerWaalsContact C-N 3.33Å; L30-Q32 PolarHBondContact O-N 2.88Å; L30-I33 PolarHBondContact O-N 3.44Å; L30-T34 HydrophobicContact CD1-CG2 3.71Å; L30-T34 HydrophobicContact CG-CG2 4.15Å; L30-T34 WeakPolarHBondContact O-CB 3.39Å; L30-T34 VanDerWaalsContact O-CG2 3.31Å; L30-T34 WeakPolarHBondContact O-CG2 3.25Å; L30-T34 PolarHBondContact O-N 3.18Å; L30-T34 PolarHBondContact O-OG1 3.4Å; L30-L252 HydrophobicContact CD2-CD2 3.87Å; L30-L261 HydrophobicContact CB-CB 4.43Å; L30-L261 HydrophobicContact CD2-CB 4.48Å; L30-M262 HydrophobicContact CB-CE 3.76Å; L30-M262 HydrophobicContact CD2-CB 4.15Å; L30-M262 HydrophobicContact CD2-CE 4.07Å; L30-M262 HydrophobicContact CD2-SD 3.95Å; L30-M262 HydrophobicContact CG-CE 3.88Å; L30-M262 HydrophobicContact CG-SD 4.41Å
31S93.6Very high95.7Very high61 Ų6181 Ų8143%0.42749%0.491SS..Hα-helixtrans-62.8-34.5176.552.40000113.9T29 A35 M262T29-S31 PolarHBondContact O-N 2.89Å; T29-S31 PolarHBondContact OG1-OG 3.41Å; S31-A35 PolarHBondContact O-N 2.81Å; S31-M262 VanDerWaalsContact N-CE 3.31Å
32Q95.2Very high95.6Very high121 Ų12188 Ų8857%0.56551%0.505SS*.Hα-helixtrans-70.4-43.9175-71.3166.2-11.100110.8T29 L30 T34 A35T29-Q32 VanDerWaalsContact N-OE1 3.1Å; T29-Q32 WeakPolarHBondContact O-CB 3.36Å; T29-Q32 PolarHBondContact O-N 2.89Å; T29-Q32 VanDerWaalsContact OG1-CG 3.28Å; T29-Q32 WeakPolarHBondContact OG1-CG 3.45Å; T29-Q32 PolarHBondContact OG1-N 2.94Å; L30-Q32 VanDerWaalsContact C-N 3.33Å; L30-Q32 PolarHBondContact O-N 2.88Å; Q32-T34 VanDerWaalsContact C-N 3.31Å; Q32-T34 PolarHBondContact O-N 2.93Å; Q32-A35 WeakPolarHBondContact O-CB 3.4Å; Q32-A35 PolarHBondContact O-N 2.93Å
33I97Very high95.6Very high124 Ų12488.2 Ų88.264%0.63651%0.508SS*.Hα-helixtrans-65.1-36.3-179.8-58.5-56.8000111.5A28 T29 L30 A35A28-I33 HydrophobicContact CB-CD1 4.02Å; A28-I33 HydrophobicContact CB-CG1 4.37Å; T29-I33 WeakPolarHBondContact O-CG1 3.41Å; T29-I33 PolarHBondContact O-N 3.39Å; L30-I33 PolarHBondContact O-N 3.44Å; I33-A35 VanDerWaalsContact C-N 3.35Å
34T96.4Very high95.6Very high9 Ų986.5 Ų86.56%0.05550%0.503CS..THydrogen-bonded Turntrans-92.510-177.763.30000113.2L30 Q32 N36 V37 L300 K301L30-T34 HydrophobicContact CD1-CG2 3.71Å; L30-T34 HydrophobicContact CG-CG2 4.15Å; L30-T34 WeakPolarHBondContact O-CB 3.39Å; L30-T34 VanDerWaalsContact O-CG2 3.31Å; L30-T34 WeakPolarHBondContact O-CG2 3.25Å; L30-T34 PolarHBondContact O-N 3.18Å; L30-T34 PolarHBondContact O-OG1 3.4Å; Q32-T34 VanDerWaalsContact C-N 3.31Å; Q32-T34 PolarHBondContact O-N 2.93Å; T34-N36 PolarHBondContact O-N 2.8Å; T34-N36 VanDerWaalsContact O-N 3.13Å; T34-V37 WeakPolarHBondContact O-CB 3.48Å; T34-V37 PolarHBondContact O-N 3.03Å; T34-L300 WeakPolarHBondContact CB-O 3.4Å; T34-L300 HydrophobicContact CG2-CB 3.83Å; T34-L300 HydrophobicContact CG2-CD2 3.87Å; T34-L300 HydrophobicContact CG2-CG 4.28Å; T34-L300 PolarHBondContact OG1-O 3.29Å; T34-K301 WeakPolarHBondContact O-CE 3.45Å; T34-K301 PolarHBondContact O-NZ 3.16Å
35A94.9Very high95.6Very high62 Ų6284.7 Ų84.751%0.51248%0.48SS..THydrogen-bonded Turntrans-52.9-39.9-17600000112.9S31 Q32 I33 V37 K301S31-A35 PolarHBondContact O-N 2.81Å; Q32-A35 WeakPolarHBondContact O-CB 3.4Å; Q32-A35 PolarHBondContact O-N 2.93Å; I33-A35 VanDerWaalsContact C-N 3.35Å; A35-V37 VanDerWaalsContact C-N 3.34Å; A35-V37 PolarHBondContact O-N 2.6Å; A35-K301 PolarHBondContact O-NZ 2.9Å
36N96.1Very high95.7Very high162 Ų16288.3 Ų88.387%0.86648%0.481SS*.THydrogen-bonded Turntrans-82.7-5.6-178.7-63.2-25.4000114.6T34T34-N36 PolarHBondContact O-N 2.8Å; T34-N36 VanDerWaalsContact O-N 3.13Å
37V96.4Very high95.9Very high54 Ų5488.3 Ų88.333%0.32748%0.476SS..SBendtrans-73.7134.4177.6-179.60000109T34 A35 L300 K301T34-V37 WeakPolarHBondContact O-CB 3.48Å; T34-V37 PolarHBondContact O-N 3.03Å; A35-V37 VanDerWaalsContact C-N 3.34Å; A35-V37 PolarHBondContact O-N 2.6Å; V37-L300 HydrophobicContact CG1-CD1 4.09Å; V37-K301 WeakPolarHBondContact O-CE 3.33Å; V37-K301 PolarHBondContact O-NZ 2.82Å
38E95.2Very high96.1Very high169 Ų16986.7 Ų86.779%0.7946%0.458SS*.PPolyproline II helixtrans-69.1141.1174.5-65.8-177.717300111R283E38-R283 PolarHBondContact O-NH2 2.73Å
39A94Very high96.2Very high68 Ų6889.9 Ų89.956%0.56246%0.46SS*.PPolyproline II helixtrans-64.3144.8175.300000110.7G41A39-G41 PolarHBondContact O-N 3.42Å
40V95.3Very high96.3Very high47 Ų4788.4 Ų88.429%0.28545%0.451SS..  trans-62.6-11.9178.4-700000114.5R283 L284 D298 A305V40-R283 HydrophobicContact CG1-CG 3.58Å; V40-L284 HydrophobicContact CG1-CD2 4.26Å; V40-L284 HydrophobicContact CG2-CD2 4.18Å; V40-D298 HydrophobicContact CG2-CB 4.07Å; V40-D298 PolarHBondContact N-OD2 3.02Å; V40-A305 HydrophobicContact CG2-CB 3.49Å; V40-A305 VanDerWaalsContact CG2-CB 3.49Å
41G95.1Very high96.5Very high43 Ų4386.9 Ų86.944%0.44344%0.443SS..  trans74.7-176.5-17200000112.5A39 I43A39-G41 PolarHBondContact O-N 3.42Å; G41-I43 PolarHBondContact O-N 3.45Å
42R96.5Very high96.7Very high205 Ų20591.3 Ų91.377%0.77445%0.451SS*.  trans-77114.3-176.9-172.2177.3178.1-1793.6110.8Q44 A305R42-Q44 HydrophobicContact CG-CG 4.18Å; R42-A305 CarbonylContact C-O 3.57Å; R42-A305 WeakPolarHBondContact CA-O 3.41Å
43I97Very high96.7Very high44 Ų4486.8 Ų86.823%0.22644%0.437CS..BIsolated β-bridgetrans-82120.6175.2-57.8-60.7000109.4G41 M45 L284 A305G41-I43 PolarHBondContact O-N 3.45Å; I43-M45 HydrophobicContact CG2-CG 3.9Å; I43-L284 HydrophobicContact CG1-CD2 4.44Å; I43-A305 HydrophobicContact CG1-CB 3.94Å; I43-A305 PolarHBondContact N-O 2.87Å
44Q96.6Very high96.8Very high126 Ų12681.5 Ų81.559%0.58941%0.409SS*.  trans-122.679.2177.8-65.1-174.8-3.300110.1R42R42-Q44 HydrophobicContact CG-CG 4.18Å
45M97.4Very high96.8Very high47 Ų4787.7 Ų87.723%0.23244%0.441CS..  trans-74.9149.8172.7-60174.5127.200110.2I43 L308 V327 W339I43-M45 HydrophobicContact CG2-CG 3.9Å; M45-L308 HydrophobicContact CB-CD2 3.64Å; M45-L308 HydrophobicContact CG-CD2 4.11Å; M45-L308 HydrophobicContact SD-CD1 4.21Å; M45-L308 HydrophobicContact SD-CD2 3.89Å; M45-V327 HydrophobicContact CE-CG1 3.99Å; M45-V327 HydrophobicContact SD-CG1 3.88Å; M45-W339 HydrophobicContact CB-CB 4.09Å; M45-W339 HydrophobicContact SD-CB 4.44Å
46R97.8Very high97Very high167 Ų16786 Ų8663%0.6343%0.428SS*.  trans-118.2145176.1-64.3-175.9-179.2-172.60.4110.1R48 W339 N340R46-R48 PolarHBondContact O-N 3.22Å; R46-R48 VanDerWaalsContact O-N 3.16Å; R46-W339 WeakPolarHBondContact O-CA 3.42Å; R46-N340 PolarHBondContact N-O 3.37Å; R46-N340 PolarHBondContact O-N 2.72Å
47T98.3Very high97.1Very high55 Ų5582 Ų8234%0.33740%0.402SS..EExtended strand (participates in β ladder)trans-63.4117.9169.9-50.10000109.3R49 K337 I338 W339T47-R49 VanDerWaalsContact CG2-O 3.24Å; T47-R49 WeakPolarHBondContact CG2-O 3.5Å; T47-K337 HydrophobicContact CG2-CB 3.97Å; T47-K337 HydrophobicContact CG2-CD 4.29Å; T47-K337 HydrophobicContact CG2-CG 4.04Å; T47-I338 CarbonylContact C-O 3.54Å; T47-I338 WeakPolarHBondContact CA-O 3.29Å; T47-W339 WeakPolarHBondContact OG1-CH2 3.38Å; T47-W339 WeakPolarHBondContact OG1-CZ3 3.13Å
48R98.2Very high97.2Very high118 Ų11879.4 Ų79.445%0.44539%0.387SS..EExtended strand (participates in β ladder)trans-94.2-30.2175.5-58.2-50.9175.7166.1-0.3112.7R46 I338 N340R46-R48 PolarHBondContact O-N 3.22Å; R46-R48 VanDerWaalsContact O-N 3.16Å; R48-I338 PolarHBondContact N-O 3.37Å; R48-N340 WeakPolarHBondContact CD-OD1 3.37Å; R48-N340 WeakPolarHBondContact CG-OD1 3.38Å; R48-N340 PolarHBondContact NE-O 2.94Å; R48-N340 PolarHBondContact NE-OD1 3.12Å; R48-N340 PolarHBondContact NH2-O 3.04Å
49R98.2Very high97.4Very high110 Ų11074.1 Ų74.142%0.41536%0.36SS..EExtended strand (participates in β ladder)trans-142.8148.7-179.4-57.5-68.6-174.6-88.6-0.7110.2T47 Y85 T87 K337 I338T47-R49 VanDerWaalsContact CG2-O 3.24Å; T47-R49 WeakPolarHBondContact CG2-O 3.5Å; R49-Y85 PolarHBondContact NE-O 2.95Å; R49-Y85 VanDerWaalsContact NE-O 3.15Å; R49-Y85 PolarHBondContact NH2-O 3.23Å; R49-T87 HydrophobicContact CB-CG2 4.13Å; R49-T87 HydrophobicContact CG-CG2 4.22Å; R49-K337 WeakPolarHBondContact O-CA 3.38Å; R49-I338 HydrophobicContact CB-CB 4.1Å; R49-I338 HydrophobicContact CB-CD1 3.84Å; R49-I338 HydrophobicContact CB-CG1 4.38Å; R49-I338 HydrophobicContact CG-CD1 4.28Å; R49-I338 PolarHBondContact N-O 3.36Å; R49-I338 PolarHBondContact O-N 3.16Å
50T98.4Very high97.6Very high31 Ų3171.5 Ų71.519%0.1934%0.338CS..EExtended strand (participates in β ladder)trans-128.1111.7171-55.90000107.7R52 F335 L336 K337T50-R52 HydrophobicContact CG2-CG 4.21Å; T50-F335 HydrophobicContact CG2-CB 4.33Å; T50-F335 HydrophobicContact CG2-CD1 4.15Å; T50-F335 HydrophobicContact CG2-CG 4.39Å; T50-L336 CarbonylContact C-O 3.6Å; T50-L336 WeakPolarHBondContact CA-O 3.41Å; T50-K337 HydrophobicContact CG2-CG 4.48Å
51L98.4Very high97.7Very high1 Ų169.7 Ų69.71%0.00533%0.327CS..EExtended strand (participates in β ladder)trans-84.1118.9-179.7-50.9-179.3000108.3L70 W82 T87 L336 I338L51-L70 HydrophobicContact CD1-CD1 4.21Å; L51-L70 HydrophobicContact CD1-CD2 4.03Å; L51-W82 HydrophobicContact CB-CD2 4.11Å; L51-W82 HydrophobicContact CB-CE3 3.86Å; L51-W82 HydrophobicContact CB-CH2 4.26Å; L51-W82 HydrophobicContact CB-CZ3 3.93Å; L51-W82 HydrophobicContact CD1-CB 3.93Å; L51-W82 HydrophobicContact CD1-CD2 4.02Å; L51-W82 HydrophobicContact CD1-CE3 4.36Å; L51-W82 HydrophobicContact CD1-CG 3.83Å; L51-W82 HydrophobicContact CD2-CE3 4.33Å; L51-W82 HydrophobicContact CG-CE3 4.41Å; L51-T87 HydrophobicContact CD2-CG2 3.89Å; L51-L336 HydrophobicContact CB-CB 4.08Å; L51-L336 HydrophobicContact CB-CD1 4.44Å; L51-L336 HydrophobicContact CD1-CB 4.08Å; L51-L336 HydrophobicContact CG-CB 4.3Å; L51-L336 PolarHBondContact N-O 3.23Å; L51-L336 PolarHBondContact O-N 2.79Å; L51-I338 HydrophobicContact CD1-CD1 4.15Å; L51-I338 HydrophobicContact CD2-CD1 4.22Å; L51-I338 HydrophobicContact CG-CD1 4.27Å
52R97.9Very high97.9Very high155 Ų15570 Ų7059%0.58532%0.316SS*.  trans-116130.5-176.7-58.9-171.8173.580.3-2.7110.2T50 W82 K89 F335T50-R52 HydrophobicContact CG2-CG 4.21Å; R52-W82 WeakPolarHBondContact O-CH2 3.19Å; R52-W82 WeakPolarHBondContact O-CZ3 3.3Å; R52-K89 WeakPolarHBondContact O-CE 3.45Å; R52-K89 PolarHBondContact O-NZ 2.99Å; R52-F335 HydrophobicContact CB-CE1 4.4Å; R52-F335 HydrophobicContact CG-CD1 3.86Å; R52-F335 HydrophobicContact CG-CE1 3.76Å
53G96.4Very high98Very high26 Ų2660.8 Ų60.827%0.26828%0.282SS..  trans164-18.9175.100000116.5
54H98.3Very high98.1Very high12 Ų1258.8 Ų58.86%0.05627%0.272CS..  trans-74.1148.9167.6-74.3-63000110.7I58 S72 S74 D76 I80H54-I58 HydrophobicContact CB-CG1 4.21Å; H54-S72 PolarHBondContact NE2-OG 3.43Å; H54-S74 VanDerWaalsContact CE1-CB 3.41Å; H54-S74 WeakPolarHBondContact CE1-CB 3.18Å; H54-S74 WeakPolarHBondContact ND1-CB 3.47Å; H54-D76 WeakPolarHBondContact CA-OD2 3.36Å; H54-D76 IonicContact CG-OD2 2.97Å; H54-D76 IonicContact ND1-OD1 3.25Å; H54-D76 IonicContact ND1-OD2 4Å; H54-D76 PolarHBondContact ND1-OD2 3.04Å; H54-I80 VanDerWaalsContact CE1-CD1 3.48Å; H54-I80 WeakPolarHBondContact CE1-CD1 3.07Å
55L97.1Very high98.1Very high139 Ų13956.2 Ų56.273%0.72827%0.265SS*.SBendtrans-108.8-3.7179.8-58.6178.9000112.6D76L55-D76 HydrophobicContact CB-CB 4.22Å; L55-D76 PolarHBondContact N-OD2 3.43Å
56A98.1Very high98.1Very high28 Ų2857.8 Ų57.823%0.23127%0.274CS..SBendtrans-145.1-178.917900000110.9I58 S74 Q75 D76 S334A56-I58 PolarHBondContact O-N 3.12Å; A56-S74 VanDerWaalsContact C-OG 3.29Å; A56-S74 PolarHBondContact O-OG 2.81Å; A56-Q75 HydrophobicContact CB-CB 4.31Å; A56-D76 HydrophobicContact CB-CB 3.89Å; A56-S334 WeakPolarHBondContact O-CB 3.46Å
57K98.4Very high98.1Very high76 Ų7650.2 Ų50.233%0.3325%0.247SC..  trans-52.1127.3-178.9-60.2175.9177.5-174.50111.8Y59 S74 Q75 W332K57-Y59 HydrophobicContact CB-CD2 4.35Å; K57-Y59 HydrophobicContact CB-CE2 4.02Å; K57-S74 VanDerWaalsContact O-CA 3.3Å; K57-S74 WeakPolarHBondContact O-CA 3.19Å; K57-S74 PolarHBondContact O-OG 2.96Å; K57-Q75 PolarHBondContact O-N 3.37Å; K57-W332 HydrophobicContact CB-CB 4.21Å; K57-W332 HydrophobicContact CB-CD2 4.47Å; K57-W332 HydrophobicContact CB-CG 3.89Å; K57-W332 HydrophobicContact CD-CB 4.33Å; K57-W332 HydrophobicContact CD-CD2 3.67Å; K57-W332 HydrophobicContact CD-CE3 3.97Å; K57-W332 HydrophobicContact CD-CG 3.88Å; K57-W332 HydrophobicContact CG-CB 3.89Å; K57-W332 HydrophobicContact CG-CD2 4.17Å; K57-W332 HydrophobicContact CG-CG 3.82Å
58I98.8Very high98.1Very high0 Ų052.4 Ų52.40%025%0.249CC..EExtended strand (participates in β ladder)trans-81.8135.9170.1-63.9157.1000107.7H54 A56 A73 S316 S331 S334 F335 L336H54-I58 HydrophobicContact CB-CG1 4.21Å; A56-I58 PolarHBondContact O-N 3.12Å; I58-A73 WeakPolarHBondContact CA-O 3.4Å; I58-S316 VanDerWaalsContact O-CB 3.28Å; I58-S316 WeakPolarHBondContact O-CB 3.03Å; I58-S316 PolarHBondContact O-OG 3.35Å; I58-S331 WeakPolarHBondContact CB-O 3.43Å; I58-S331 PolarHBondContact N-O 3.43Å; I58-S334 VanDerWaalsContact CD1-C 3.41Å; I58-S334 WeakPolarHBondContact CD1-O 3.36Å; I58-F335 WeakPolarHBondContact CD1-O 3.43Å; I58-L336 HydrophobicContact CD1-CD1 3.43Å; I58-L336 VanDerWaalsContact CD1-CD1 3.43Å; I58-L336 HydrophobicContact CD1-CG 3.87Å; I58-L336 HydrophobicContact CG1-CD1 4.44Å
59Y98.5Very high98.1Very high59 Ų5948.6 Ų48.623%0.23124%0.237CC..EExtended strand (participates in β ladder)trans-107.6-40.3178.6-94.3-108.1000112.5K57 A73 Q75 W332K57-Y59 HydrophobicContact CB-CD2 4.35Å; K57-Y59 HydrophobicContact CB-CE2 4.02Å; Y59-A73 PolarHBondContact N-O 3.08Å; Y59-Q75 HydrophobicContact CD2-CG 3.7Å; Y59-Q75 HydrophobicContact CE2-CG 3.57Å; Y59-Q75 PolarHBondContact OH-NE2 2.76Å; Y59-W332 HydrophobicContact CE1-CZ2 4.5Å; Y59-W332 HydrophobicContact CE2-CZ2 4.34Å; Y59-W332 AromaticContact CE2-NE1 3.63Å; Y59-W332 AromaticContact CZ-CZ2 3.86Å; Y59-W332 AromaticContact CZ-NE1 3.9Å; Y59-W332 WeakPolarHBondContact OH-CZ2 3.43Å
60A98.6Very high98.1Very high12 Ų1243.3 Ų43.310%0.09922%0.217CC..EExtended strand (participates in β ladder)trans-139.5152.9-176.900000111.2S72 A73A60-S72 WeakPolarHBondContact O-CA 3.41Å; A60-A73 PolarHBondContact O-N 2.77Å
61M98.8Very high98.2Very high9 Ų941.9 Ų41.94%0.04421%0.208CC..EExtended strand (participates in β ladder)trans-143154.6166.37179.454.900109.3W63 L70 V71 C317 A328 L336M61-W63 HydrophobicContact CE-CD2 4.32Å; M61-W63 HydrophobicContact CE-CG 4.28Å; M61-L70 HydrophobicContact CE-CB 4.08Å; M61-L70 HydrophobicContact CE-CD1 3.79Å; M61-L70 HydrophobicContact CE-CD2 4.48Å; M61-L70 HydrophobicContact CE-CG 4.32Å; M61-V71 CarbonylContact C-O 3.55Å; M61-V71 WeakPolarHBondContact CA-O 3.38Å; M61-V71 WeakPolarHBondContact CB-O 3.49Å; M61-C317 HydrophobicContact CG-CB 4.17Å; M61-A328 HydrophobicContact CE-CB 3.46Å; M61-A328 VanDerWaalsContact CE-CB 3.46Å; M61-A328 HydrophobicContact SD-CB 4.25Å; M61-L336 HydrophobicContact CB-CD2 3.87Å; M61-L336 HydrophobicContact CG-CD2 4.29Å
62H98.9Very high98.2Very high49 Ų4941.8 Ų41.823%0.22721%0.208CC..EExtended strand (participates in β ladder)trans-146.4129.9175-165.4-115.3000109.8L70 V71 Y105H62-L70 WeakPolarHBondContact O-CA 3.43Å; H62-L70 WeakPolarHBondContact O-CB 3.46Å; H62-V71 HydrophobicContact CB-CG1 3.97Å; H62-V71 PolarHBondContact N-O 3.4Å; H62-V71 PolarHBondContact O-N 2.71Å; H62-Y105 WeakPolarHBondContact ND1-CB 3.31Å; H62-Y105 PolarHBondContact ND1-N 3.08Å; H62-Y105 VanDerWaalsContact ND1-N 3.1Å
63W98.8Very high98.2Very high13 Ų1334.4 Ų34.45%0.04918%0.18CC..EExtended strand (participates in β ladder)trans-69.5147.1171.5-73.5107.9000110.5M61 L70 G319 T321 A328 I338M61-W63 HydrophobicContact CE-CD2 4.32Å; M61-W63 HydrophobicContact CE-CG 4.28Å; W63-L70 HydrophobicContact CD2-CB 4.07Å; W63-L70 HydrophobicContact CD2-CD2 4.34Å; W63-L70 HydrophobicContact CE3-CB 3.71Å; W63-L70 HydrophobicContact CE3-CD2 3.82Å; W63-L70 HydrophobicContact CE3-CG 4.41Å; W63-L70 HydrophobicContact CH2-CD2 3.5Å; W63-L70 HydrophobicContact CZ2-CD2 4.07Å; W63-L70 HydrophobicContact CZ3-CB 4.14Å; W63-L70 HydrophobicContact CZ3-CD2 3.37Å; W63-L70 HydrophobicContact CZ3-CG 4.37Å; W63-G319 PolarHBondContact NE1-O 3.32Å; W63-T321 HydrophobicContact CD2-CG2 3.65Å; W63-T321 HydrophobicContact CE3-CG2 3.79Å; W63-T321 HydrophobicContact CG-CG2 4.21Å; W63-T321 HydrophobicContact CH2-CG2 3.91Å; W63-T321 HydrophobicContact CZ2-CG2 3.74Å; W63-T321 HydrophobicContact CZ3-CG2 3.92Å; W63-A328 HydrophobicContact CH2-CB 4.42Å; W63-A328 HydrophobicContact CZ2-CB 3.4Å; W63-I338 HydrophobicContact CH2-CD1 4.36Å; W63-I338 HydrophobicContact CH2-CG1 4.3Å
64G98.3Very high98.3Very high2 Ų233.2 Ų33.22%0.02117%0.168CC..  trans-78158.8160.500000110.6D66 S67 L69G64-D66 PolarHBondContact O-N 3.02Å; G64-D66 VanDerWaalsContact O-N 3.17Å; G64-S67 PolarHBondContact O-N 2.8Å; G64-S67 VanDerWaalsContact O-N 3.09Å; G64-L69 PolarHBondContact N-O 3.48Å
65T97.4Very high98.3Very high72 Ų7234.3 Ų34.344%0.44217%0.173SC..THydrogen-bonded Turntrans-65.5-16.1179.949.30000113.4S67 P107 D322T65-S67 PolarHBondContact O-N 2.91Å; T65-P107 HydrophobicContact CG2-CB 4.13Å; T65-P107 PolarHBondContact OG1-O 2.88Å; T65-D322 WeakPolarHBondContact CA-OD2 3.47Å
66D97.3Very high98.2Very high79 Ų7929.5 Ų29.542%0.42215%0.148SC..THydrogen-bonded Turntrans-75.5-1.8174.273.4-12.5000113.7G64 R68 L69G64-D66 PolarHBondContact O-N 3.02Å; G64-D66 VanDerWaalsContact O-N 3.17Å; D66-R68 PolarHBondContact O-N 3.47Å; D66-R68 PolarHBondContact OD1-N 2.97Å; D66-L69 PolarHBondContact OD1-N 3.27Å; D66-L69 VanDerWaalsContact OD2-CG 3.31Å; D66-L69 WeakPolarHBondContact OD2-CG 3.47Å; D66-L69 PolarHBondContact OD2-N 3.25Å
67S97.9Very high98.1Very high9 Ų928.6 Ų28.66%0.06314%0.141CC..SBendtrans55.822.1-178.1-61.60000113.7G64 T65 D322 D323G64-S67 PolarHBondContact O-N 2.8Å; G64-S67 VanDerWaalsContact O-N 3.09Å; T65-S67 PolarHBondContact O-N 2.91Å; S67-D322 PolarHBondContact OG-N 3.25Å; S67-D323 VanDerWaalsContact CB-CG 3.48Å; S67-D323 WeakPolarHBondContact CB-OD2 3.41Å; S67-D323 PolarHBondContact OG-N 3.47Å
68R97.8Very high98.1Very high101 Ų10128.7 Ų28.738%0.38114%0.142SC..SBendtrans-132.6-52.5-176.4178179.9175.8-176.4-3.3111.8D66 D83 S84 Y85D66-R68 PolarHBondContact O-N 3.47Å; D66-R68 PolarHBondContact OD1-N 2.97Å; R68-D83 WeakPolarHBondContact CG-OD1 3.23Å; R68-D83 IonicContact CZ-OD1 2.76Å; R68-D83 IonicContact CZ-OD2 3.06Å; R68-D83 IonicContact NE-OD1 3.37Å; R68-D83 PolarHBondContact NE-OD1 2.92Å; R68-D83 IonicContact NE-OD2 2.69Å; R68-D83 PolarHBondContact NE-OD2 3.41Å; R68-D83 IonicContact NH2-OD1 2.84Å; R68-D83 IonicContact NH2-OD2 3.99Å; R68-D83 PolarHBondContact NH2-OD2 2.99Å; R68-S84 WeakPolarHBondContact CA-OG 3.3Å; R68-S84 WeakPolarHBondContact O-CB 3.31Å; R68-S84 PolarHBondContact O-N 2.9Å; R68-S84 PolarHBondContact O-OG 2.92Å; R68-Y85 HydrophobicContact CG-CD1 4.2Å; R68-Y85 HydrophobicContact CG-CD2 4.46Å; R68-Y85 HydrophobicContact CG-CE1 4.37Å; R68-Y85 HydrophobicContact CG-CG 4.24Å
69L98.4Very high98Very high37 Ų3728.7 Ų28.719%0.19414%0.142CC..EExtended strand (participates in β ladder)trans-78.9145.5176.3-64.9179.3000109.3G64 D66 W82 D83 V90G64-L69 PolarHBondContact N-O 3.48Å; D66-L69 PolarHBondContact OD1-N 3.27Å; D66-L69 VanDerWaalsContact OD2-CG 3.31Å; D66-L69 WeakPolarHBondContact OD2-CG 3.47Å; D66-L69 PolarHBondContact OD2-N 3.25Å; L69-W82 VanDerWaalsContact CA-O 3.31Å; L69-W82 WeakPolarHBondContact CA-O 3.32Å; L69-W82 WeakPolarHBondContact CD2-O 3.36Å; L69-D83 HydrophobicContact CD2-CB 4.16Å; L69-V90 HydrophobicContact CD2-CG2 3.91Å
70L98.7Very high98Very high0 Ų026 Ų260%013%0.131CC..EExtended strand (participates in β ladder)trans-145.8150.5171.168.1105.4000110L51 M61 H62 W63 I81 W82 L336L51-L70 HydrophobicContact CD1-CD1 4.21Å; L51-L70 HydrophobicContact CD1-CD2 4.03Å; M61-L70 HydrophobicContact CE-CB 4.08Å; M61-L70 HydrophobicContact CE-CD1 3.79Å; M61-L70 HydrophobicContact CE-CD2 4.48Å; M61-L70 HydrophobicContact CE-CG 4.32Å; H62-L70 WeakPolarHBondContact O-CA 3.43Å; H62-L70 WeakPolarHBondContact O-CB 3.46Å; W63-L70 HydrophobicContact CD2-CB 4.07Å; W63-L70 HydrophobicContact CD2-CD2 4.34Å; W63-L70 HydrophobicContact CE3-CB 3.71Å; W63-L70 HydrophobicContact CE3-CD2 3.82Å; W63-L70 HydrophobicContact CE3-CG 4.41Å; W63-L70 HydrophobicContact CH2-CD2 3.5Å; W63-L70 HydrophobicContact CZ2-CD2 4.07Å; W63-L70 HydrophobicContact CZ3-CB 4.14Å; W63-L70 HydrophobicContact CZ3-CD2 3.37Å; W63-L70 HydrophobicContact CZ3-CG 4.37Å; L70-I81 CarbonylContact O-C 3.49Å; L70-I81 WeakPolarHBondContact O-CA 3.45Å; L70-W82 HydrophobicContact CD1-CB 4.46Å; L70-W82 HydrophobicContact CD1-CG 4.32Å; L70-W82 HydrophobicContact CG-CB 4.17Å; L70-W82 PolarHBondContact N-O 2.9Å; L70-W82 VanDerWaalsContact N-O 3.14Å; L70-W82 PolarHBondContact O-N 3.41Å; L70-L336 HydrophobicContact CD1-CD2 3.8Å
71V98.8Very high98Very high0 Ų025.4 Ų25.40%013%0.127CC..EExtended strand (participates in β ladder)trans-105.1144.3172.762.70000109.7M61 H62 L79 I80 I81 C103 Y105 V112M61-V71 CarbonylContact C-O 3.55Å; M61-V71 WeakPolarHBondContact CA-O 3.38Å; M61-V71 WeakPolarHBondContact CB-O 3.49Å; H62-V71 HydrophobicContact CB-CG1 3.97Å; H62-V71 PolarHBondContact N-O 3.4Å; H62-V71 PolarHBondContact O-N 2.71Å; V71-L79 HydrophobicContact CG2-CD1 3.5Å; V71-L79 VanDerWaalsContact CG2-CD1 3.5Å; V71-L79 HydrophobicContact CG2-CD2 4.01Å; V71-L79 HydrophobicContact CG2-CG 3.49Å; V71-L79 VanDerWaalsContact CG2-CG 3.49Å; V71-I80 CarbonylContact C-O 3.48Å; V71-I80 WeakPolarHBondContact CA-O 3.37Å; V71-I81 HydrophobicContact CB-CG1 4.26Å; V71-I81 HydrophobicContact CG2-CG1 4.14Å; V71-C103 HydrophobicContact CG1-CB 4.34Å; V71-C103 HydrophobicContact CG2-CB 4.47Å; V71-Y105 HydrophobicContact CB-CD2 4Å; V71-Y105 HydrophobicContact CG1-CD2 3.94Å; V71-V112 HydrophobicContact CB-CG1 4.23Å; V71-V112 HydrophobicContact CG1-CG1 4.39Å; V71-V112 HydrophobicContact CG2-CG1 4.26Å
72S98.8Very high98Very high0 Ų025 Ų250%012%0.124CC..EExtended strand (participates in β ladder)trans-134.3144.9170.764.50000111.7H54 A60 L79 I80 W82H54-S72 PolarHBondContact NE2-OG 3.43Å; A60-S72 WeakPolarHBondContact O-CA 3.41Å; S72-L79 WeakPolarHBondContact O-CA 3.36Å; S72-I80 PolarHBondContact N-O 3.46Å; S72-I80 PolarHBondContact O-N 2.95Å; S72-W82 PolarHBondContact OG-NE1 3.4Å
73A98.6Very high98Very high0 Ų023.3 Ų23.30%012%0.117CC..EExtended strand (participates in β ladder)trans-119.2132.4-178.200000110.9I58 Y59 A60 L79 V100 C103I58-A73 WeakPolarHBondContact CA-O 3.4Å; Y59-A73 PolarHBondContact N-O 3.08Å; A60-A73 PolarHBondContact O-N 2.77Å; A73-L79 HydrophobicContact CB-CD1 3.69Å; A73-V100 HydrophobicContact CB-CB 4.36Å; A73-V100 HydrophobicContact CB-CG1 3.71Å; A73-V100 HydrophobicContact CB-CG2 3.7Å; A73-C103 HydrophobicContact CB-CB 3.92Å
74S98.4Very high97.9Very high0 Ų023 Ų230%012%0.117CC..EExtended strand (participates in β ladder)trans-132.8154.9-177.5174.50000112.3H54 A56 K57 D76 G77 K78 V100H54-S74 VanDerWaalsContact CE1-CB 3.41Å; H54-S74 WeakPolarHBondContact CE1-CB 3.18Å; H54-S74 WeakPolarHBondContact ND1-CB 3.47Å; A56-S74 VanDerWaalsContact C-OG 3.29Å; A56-S74 PolarHBondContact O-OG 2.81Å; K57-S74 VanDerWaalsContact O-CA 3.3Å; K57-S74 WeakPolarHBondContact O-CA 3.19Å; K57-S74 PolarHBondContact O-OG 2.96Å; S74-D76 VanDerWaalsContact CB-OD1 3.29Å; S74-D76 WeakPolarHBondContact CB-OD1 3.37Å; S74-D76 PolarHBondContact O-N 2.84Å; S74-D76 VanDerWaalsContact O-N 3.1Å; S74-D76 PolarHBondContact OG-N 2.91Å; S74-D76 PolarHBondContact OG-OD1 3.14Å; S74-G77 PolarHBondContact O-N 2.83Å; S74-G77 VanDerWaalsContact O-N 3.13Å; S74-K78 PolarHBondContact N-O 2.93Å; S74-K78 VanDerWaalsContact N-O 3.17Å; S74-V100 WeakPolarHBondContact O-CG1 3.43Å
75Q97.2Very high97.9Very high36 Ų3629.1 Ų29.117%0.16814%0.14CC..THydrogen-bonded Turntrans-67.9-2.4176.3-71.6-171.2-27.500114.6A56 K57 Y59 G77 S98 W99A56-Q75 HydrophobicContact CB-CB 4.31Å; K57-Q75 PolarHBondContact O-N 3.37Å; Y59-Q75 HydrophobicContact CD2-CG 3.7Å; Y59-Q75 HydrophobicContact CE2-CG 3.57Å; Y59-Q75 PolarHBondContact OH-NE2 2.76Å; Q75-G77 PolarHBondContact O-N 2.9Å; Q75-S98 CarbonylContact C-O 3.49Å; Q75-S98 VanDerWaalsContact CA-O 3.24Å; Q75-S98 WeakPolarHBondContact CA-O 3.24Å; Q75-W99 VanDerWaalsContact NE2-CE3 3.27Å
76D95.9Very high97.9Very high38 Ų3828.5 Ų28.520%0.20314%0.136CC..THydrogen-bonded Turntrans-74.72.9167.766.26.7000112.8H54 L55 A56 S74 K78H54-D76 WeakPolarHBondContact CA-OD2 3.36Å; H54-D76 IonicContact CG-OD2 2.97Å; H54-D76 IonicContact ND1-OD1 3.25Å; H54-D76 IonicContact ND1-OD2 4Å; H54-D76 PolarHBondContact ND1-OD2 3.04Å; L55-D76 HydrophobicContact CB-CB 4.22Å; L55-D76 PolarHBondContact N-OD2 3.43Å; A56-D76 HydrophobicContact CB-CB 3.89Å; S74-D76 VanDerWaalsContact CB-OD1 3.29Å; S74-D76 WeakPolarHBondContact CB-OD1 3.37Å; S74-D76 PolarHBondContact O-N 2.84Å; S74-D76 VanDerWaalsContact O-N 3.1Å; S74-D76 PolarHBondContact OG-N 2.91Å; S74-D76 PolarHBondContact OG-OD1 3.14Å; D76-K78 VanDerWaalsContact OD1-CB 3.23Å; D76-K78 WeakPolarHBondContact OD1-CB 3.11Å; D76-K78 PolarHBondContact OD1-N 3.32Å
77G96.4Very high97.9Very high9 Ų927.4 Ų27.49%0.09313%0.132CC..THydrogen-bonded Turntrans73.528.8-178.200000112.7S74 Q75 L95S74-G77 PolarHBondContact O-N 2.83Å; S74-G77 VanDerWaalsContact O-N 3.13Å; Q75-G77 PolarHBondContact O-N 2.9Å; G77-L95 WeakPolarHBondContact O-CB 3.5Å; G77-L95 PolarHBondContact O-N 3.17Å
78K97.3Very high97.9Very high77 Ų7731.7 Ų31.734%0.33516%0.155SC..EExtended strand (participates in β ladder)trans-120.8140.5176.4-59-176.5-179.9176.10112.4S74 D76 I80 I93S74-K78 PolarHBondContact N-O 2.93Å; S74-K78 VanDerWaalsContact N-O 3.17Å; D76-K78 VanDerWaalsContact OD1-CB 3.23Å; D76-K78 WeakPolarHBondContact OD1-CB 3.11Å; D76-K78 PolarHBondContact OD1-N 3.32Å; K78-I80 HydrophobicContact CB-CG1 4.2Å; K78-I93 WeakPolarHBondContact CA-O 3.49Å
79L97.9Very high97.8Very high0 Ų031.7 Ų31.70%016%0.157CC..EExtended strand (participates in β ladder)trans-108.5114.2163.2-16673000107.8V71 S72 A73 I93 L95 C103 V112 C114 Y124V71-L79 HydrophobicContact CG2-CD1 3.5Å; V71-L79 VanDerWaalsContact CG2-CD1 3.5Å; V71-L79 HydrophobicContact CG2-CD2 4.01Å; V71-L79 HydrophobicContact CG2-CG 3.49Å; V71-L79 VanDerWaalsContact CG2-CG 3.49Å; S72-L79 WeakPolarHBondContact O-CA 3.36Å; A73-L79 HydrophobicContact CB-CD1 3.69Å; L79-I93 HydrophobicContact CB-CB 4.22Å; L79-I93 HydrophobicContact CD2-CD1 4.24Å; L79-I93 PolarHBondContact N-O 3.18Å; L79-I93 PolarHBondContact O-N 3.3Å; L79-L95 HydrophobicContact CB-CD1 4.45Å; L79-L95 HydrophobicContact CB-CD2 3.98Å; L79-L95 HydrophobicContact CB-CG 4.36Å; L79-C103 HydrophobicContact CD1-CB 3.58Å; L79-V112 HydrophobicContact CD2-CB 4.19Å; L79-V112 HydrophobicContact CD2-CG2 3.65Å; L79-C114 HydrophobicContact CD1-CB 4.13Å; L79-C114 HydrophobicContact CD2-CB 4.25Å; L79-Y124 HydrophobicContact CD2-CD2 4.35Å
80I98.4Very high97.7Very high2 Ų233.2 Ų33.21%0.0117%0.168CC..EExtended strand (participates in β ladder)trans-110.3132-177.1-56.2178.8000109.3H54 V71 S72 K78 W82 K89 H91 A92H54-I80 VanDerWaalsContact CE1-CD1 3.48Å; H54-I80 WeakPolarHBondContact CE1-CD1 3.07Å; V71-I80 CarbonylContact C-O 3.48Å; V71-I80 WeakPolarHBondContact CA-O 3.37Å; S72-I80 PolarHBondContact N-O 3.46Å; S72-I80 PolarHBondContact O-N 2.95Å; K78-I80 HydrophobicContact CB-CG1 4.2Å; I80-W82 HydrophobicContact CB-CZ2 3.8Å; I80-W82 HydrophobicContact CD1-CH2 4.18Å; I80-W82 HydrophobicContact CD1-CZ2 3.74Å; I80-W82 HydrophobicContact CG1-CZ2 4.36Å; I80-W82 HydrophobicContact CG2-CD2 3.71Å; I80-W82 HydrophobicContact CG2-CE3 4.25Å; I80-W82 HydrophobicContact CG2-CG 4.21Å; I80-W82 HydrophobicContact CG2-CH2 4.07Å; I80-W82 HydrophobicContact CG2-CZ2 3.48Å; I80-W82 VanDerWaalsContact CG2-CZ2 3.48Å; I80-W82 HydrophobicContact CG2-CZ3 4.42Å; I80-W82 PolarHBondContact O-NE1 3.42Å; I80-K89 HydrophobicContact CG2-CB 4.15Å; I80-K89 HydrophobicContact CG2-CD 4.17Å; I80-K89 HydrophobicContact CG2-CG 3.9Å; I80-H91 WeakPolarHBondContact CA-O 3.34Å; I80-H91 WeakPolarHBondContact CG2-O 3.49Å; I80-A92 HydrophobicContact CG1-CB 4.43Å
81I98.3Very high97.5Very high1 Ų135.9 Ų35.91%0.00518%0.181CC..EExtended strand (participates in β ladder)trans-102.7126.3171.1-60.9173.4000108.1L70 V71 K89 V90 H91 Y105 V112 L126L70-I81 CarbonylContact O-C 3.49Å; L70-I81 WeakPolarHBondContact O-CA 3.45Å; V71-I81 HydrophobicContact CB-CG1 4.26Å; V71-I81 HydrophobicContact CG2-CG1 4.14Å; I81-K89 CarbonylContact O-C 3.53Å; I81-V90 HydrophobicContact CG2-CB 4.16Å; I81-V90 PolarHBondContact O-N 3.25Å; I81-H91 HydrophobicContact CB-CB 4.23Å; I81-H91 HydrophobicContact CD1-CB 4.19Å; I81-H91 HydrophobicContact CG1-CB 4.43Å; I81-H91 PolarHBondContact N-O 3.42Å; I81-H91 PolarHBondContact O-N 2.99Å; I81-Y105 HydrophobicContact CD1-CE2 4.36Å; I81-Y105 HydrophobicContact CG2-CE2 4.26Å; I81-V112 HydrophobicContact CD1-CG1 3.97Å; I81-V112 HydrophobicContact CD1-CG2 4.37Å; I81-L126 HydrophobicContact CD1-CD1 3.43Å; I81-L126 VanDerWaalsContact CD1-CD1 3.43Å; I81-L126 HydrophobicContact CD1-CD2 3.35Å; I81-L126 HydrophobicContact CD1-CG 4.02Å
82W98.6Very high97.4Very high0 Ų038.8 Ų38.80%021%0.205CC..EExtended strand (participates in β ladder)trans-114.3147.6-174.4-49.183.1000110.7L51 R52 L69 L70 S72 I80 N88 K89 L336L51-W82 HydrophobicContact CB-CD2 4.11Å; L51-W82 HydrophobicContact CB-CE3 3.86Å; L51-W82 HydrophobicContact CB-CH2 4.26Å; L51-W82 HydrophobicContact CB-CZ3 3.93Å; L51-W82 HydrophobicContact CD1-CB 3.93Å; L51-W82 HydrophobicContact CD1-CD2 4.02Å; L51-W82 HydrophobicContact CD1-CE3 4.36Å; L51-W82 HydrophobicContact CD1-CG 3.83Å; L51-W82 HydrophobicContact CD2-CE3 4.33Å; L51-W82 HydrophobicContact CG-CE3 4.41Å; R52-W82 WeakPolarHBondContact O-CH2 3.19Å; R52-W82 WeakPolarHBondContact O-CZ3 3.3Å; L69-W82 VanDerWaalsContact CA-O 3.31Å; L69-W82 WeakPolarHBondContact CA-O 3.32Å; L69-W82 WeakPolarHBondContact CD2-O 3.36Å; L70-W82 HydrophobicContact CD1-CB 4.46Å; L70-W82 HydrophobicContact CD1-CG 4.32Å; L70-W82 HydrophobicContact CG-CB 4.17Å; L70-W82 PolarHBondContact N-O 2.9Å; L70-W82 VanDerWaalsContact N-O 3.14Å; L70-W82 PolarHBondContact O-N 3.41Å; S72-W82 PolarHBondContact OG-NE1 3.4Å; I80-W82 HydrophobicContact CB-CZ2 3.8Å; I80-W82 HydrophobicContact CD1-CH2 4.18Å; I80-W82 HydrophobicContact CD1-CZ2 3.74Å; I80-W82 HydrophobicContact CG1-CZ2 4.36Å; I80-W82 HydrophobicContact CG2-CD2 3.71Å; I80-W82 HydrophobicContact CG2-CE3 4.25Å; I80-W82 HydrophobicContact CG2-CG 4.21Å; I80-W82 HydrophobicContact CG2-CH2 4.07Å; I80-W82 HydrophobicContact CG2-CZ2 3.48Å; I80-W82 VanDerWaalsContact CG2-CZ2 3.48Å; I80-W82 HydrophobicContact CG2-CZ3 4.42Å; I80-W82 PolarHBondContact O-NE1 3.42Å; W82-N88 WeakPolarHBondContact CA-O 3.39Å; W82-K89 HydrophobicContact CE3-CG 3.77Å; W82-K89 HydrophobicContact CH2-CD 4.33Å; W82-K89 HydrophobicContact CH2-CG 4.14Å; W82-K89 HydrophobicContact CZ3-CD 4.15Å; W82-K89 HydrophobicContact CZ3-CG 3.55Å; W82-L336 HydrophobicContact CZ2-CD1 4.32Å
83D98.3Very high97.2Very high14 Ų1439.1 Ų39.18%0.07521%0.207CC..EExtended strand (participates in β ladder)trans-93.1110157.9175.42.7000108.6R68 L69 Y85 T86 T87 N88 V90R68-D83 WeakPolarHBondContact CG-OD1 3.23Å; R68-D83 IonicContact CZ-OD1 2.76Å; R68-D83 IonicContact CZ-OD2 3.06Å; R68-D83 IonicContact NE-OD1 3.37Å; R68-D83 PolarHBondContact NE-OD1 2.92Å; R68-D83 IonicContact NE-OD2 2.69Å; R68-D83 PolarHBondContact NE-OD2 3.41Å; R68-D83 IonicContact NH2-OD1 2.84Å; R68-D83 IonicContact NH2-OD2 3.99Å; R68-D83 PolarHBondContact NH2-OD2 2.99Å; L69-D83 HydrophobicContact CD2-CB 4.16Å; D83-Y85 PolarHBondContact O-N 2.85Å; D83-Y85 PolarHBondContact OD1-N 2.93Å; D83-T86 WeakPolarHBondContact CB-OG1 3.31Å; D83-T86 PolarHBondContact O-N 2.96Å; D83-T86 VanDerWaalsContact OD2-CG2 3.32Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.32Å; D83-T86 PolarHBondContact OD2-OG1 2.9Å; D83-T87 VanDerWaalsContact O-CA 3.27Å; D83-T87 WeakPolarHBondContact O-CA 3.35Å; D83-T87 PolarHBondContact O-N 2.97Å; D83-N88 PolarHBondContact N-O 3.43Å; D83-V90 HydrophobicContact CB-CG2 4.19Å
84S97.7Very high97.1Very high5 Ų544.2 Ų44.24%0.03524%0.239CC..THydrogen-bonded Turntrans-61-28-177.2620000113.6R68 I338R68-S84 WeakPolarHBondContact CA-OG 3.3Å; R68-S84 WeakPolarHBondContact O-CB 3.31Å; R68-S84 PolarHBondContact O-N 2.9Å; R68-S84 PolarHBondContact O-OG 2.92Å; S84-I338 VanDerWaalsContact CB-CD1 3.44Å
85Y97.1Very high97Very high131 Ų13145.3 Ų45.351%0.51425%0.245SC..THydrogen-bonded Turntrans-77-44.4-175.6-73.511.7000111.1R49 R68 D83R49-Y85 PolarHBondContact NE-O 2.95Å; R49-Y85 VanDerWaalsContact NE-O 3.15Å; R49-Y85 PolarHBondContact NH2-O 3.23Å; R68-Y85 HydrophobicContact CG-CD1 4.2Å; R68-Y85 HydrophobicContact CG-CD2 4.46Å; R68-Y85 HydrophobicContact CG-CE1 4.37Å; R68-Y85 HydrophobicContact CG-CG 4.24Å; D83-Y85 PolarHBondContact O-N 2.85Å; D83-Y85 PolarHBondContact OD1-N 2.93Å
86T97.6Very high96.6Very high60 Ų6053 Ų5337%0.36827%0.273SS..THydrogen-bonded Turntrans-97.6-12.4-174.364.40000113.5D83 N88D83-T86 WeakPolarHBondContact CB-OG1 3.31Å; D83-T86 PolarHBondContact O-N 2.96Å; D83-T86 VanDerWaalsContact OD2-CG2 3.32Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.32Å; D83-T86 PolarHBondContact OD2-OG1 2.9Å; T86-N88 PolarHBondContact O-N 2.97Å; T86-N88 WeakPolarHBondContact OG1-CB 3.19Å; T86-N88 PolarHBondContact OG1-N 2.93Å; T86-N88 PolarHBondContact OG1-ND2 3.26Å
87T97.8Very high96.4Very high55 Ų5552.4 Ų52.434%0.33727%0.272SS..  trans63.88.8-17272.70000115R49 L51 D83R49-T87 HydrophobicContact CB-CG2 4.13Å; R49-T87 HydrophobicContact CG-CG2 4.22Å; L51-T87 HydrophobicContact CD2-CG2 3.89Å; D83-T87 VanDerWaalsContact O-CA 3.27Å; D83-T87 WeakPolarHBondContact O-CA 3.35Å; D83-T87 PolarHBondContact O-N 2.97Å
88N97.8Very high96.2Very high99 Ų9954.5 Ų54.553%0.52929%0.285SS..  trans-72.8146.6178.9-70.6-27.5000111W82 D83 T86W82-N88 WeakPolarHBondContact CA-O 3.39Å; D83-N88 PolarHBondContact N-O 3.43Å; T86-N88 PolarHBondContact O-N 2.97Å; T86-N88 WeakPolarHBondContact OG1-CB 3.19Å; T86-N88 PolarHBondContact OG1-N 2.93Å; T86-N88 PolarHBondContact OG1-ND2 3.26Å
89K96.9Very high96.1Very high101 Ų10157.1 Ų57.144%0.43929%0.293SS..EExtended strand (participates in β ladder)trans-86.5113170.1-58.2176.9-174.771.90107.4R52 I80 I81 W82R52-K89 WeakPolarHBondContact O-CE 3.45Å; R52-K89 PolarHBondContact O-NZ 2.99Å; I80-K89 HydrophobicContact CG2-CB 4.15Å; I80-K89 HydrophobicContact CG2-CD 4.17Å; I80-K89 HydrophobicContact CG2-CG 3.9Å; I81-K89 CarbonylContact O-C 3.53Å; W82-K89 HydrophobicContact CE3-CG 3.77Å; W82-K89 HydrophobicContact CH2-CD 4.33Å; W82-K89 HydrophobicContact CH2-CG 4.14Å; W82-K89 HydrophobicContact CZ3-CD 4.15Å; W82-K89 HydrophobicContact CZ3-CG 3.55Å
90V95.4Very high96Very high70 Ų7057.3 Ų57.342%0.42429%0.294SS..EExtended strand (participates in β ladder)trans-74.4-45.8176.3-175.20000109.5L69 I81 D83L69-V90 HydrophobicContact CD2-CG2 3.91Å; I81-V90 HydrophobicContact CG2-CB 4.16Å; I81-V90 PolarHBondContact O-N 3.25Å; D83-V90 HydrophobicContact CB-CG2 4.19Å
91H95Very high96Very high55 Ų5559.4 Ų59.426%0.25530%0.304SS..EExtended strand (participates in β ladder)trans-138150.1175-63-68.1000110.9I80 I81 I93I80-H91 WeakPolarHBondContact CA-O 3.34Å; I80-H91 WeakPolarHBondContact CG2-O 3.49Å; I81-H91 HydrophobicContact CB-CB 4.23Å; I81-H91 HydrophobicContact CD1-CB 4.19Å; I81-H91 HydrophobicContact CG1-CB 4.43Å; I81-H91 PolarHBondContact N-O 3.42Å; I81-H91 PolarHBondContact O-N 2.99Å; H91-I93 HydrophobicContact CB-CG1 4.41Å
92A95.6Very high96Very high62 Ų6259.6 Ų59.651%0.51231%0.305SS..EExtended strand (participates in β ladder)trans-132.710316800000107.8I80I80-A92 HydrophobicContact CG1-CB 4.43Å
93I96.1Very high96Very high7 Ų759.6 Ų59.64%0.03631%0.306CS..EExtended strand (participates in β ladder)trans-97.4118.6-172.8-56.9161.7000107.7K78 L79 H91 V112 Y124 L126 V133K78-I93 WeakPolarHBondContact CA-O 3.49Å; L79-I93 HydrophobicContact CB-CB 4.22Å; L79-I93 HydrophobicContact CD2-CD1 4.24Å; L79-I93 PolarHBondContact N-O 3.18Å; L79-I93 PolarHBondContact O-N 3.3Å; H91-I93 HydrophobicContact CB-CG1 4.41Å; I93-V112 HydrophobicContact CD1-CG2 3.96Å; I93-Y124 HydrophobicContact CD1-CG 4.44Å; I93-Y124 HydrophobicContact CG2-CD1 3.58Å; I93-Y124 HydrophobicContact CG2-CE1 3.46Å; I93-Y124 VanDerWaalsContact CG2-CE1 3.46Å; I93-Y124 HydrophobicContact CG2-CG 4.33Å; I93-L126 HydrophobicContact CD1-CD2 4.18Å; I93-V133 HydrophobicContact CD1-CB 4.42Å; I93-V133 HydrophobicContact CD1-CG1 3.63Å; I93-V133 HydrophobicContact CG1-CB 4.13Å; I93-V133 HydrophobicContact CG1-CG1 3.8Å
94P95.9Very high96Very high106 Ų10659 Ų5969%0.68830%0.302SS*.EExtended strand (participates in β ladder)trans-73.6129.6172.230.2-32.2000109.9
95L95.1Very high96.1Very high24 Ų2459.5 Ų59.513%0.12630%0.303CS..PPolyproline II helixtrans-89.6150.6177.4-57.4-178.7000110.2G77 L79 S97 V100 C114 Y124G77-L95 WeakPolarHBondContact O-CB 3.5Å; G77-L95 PolarHBondContact O-N 3.17Å; L79-L95 HydrophobicContact CB-CD1 4.45Å; L79-L95 HydrophobicContact CB-CD2 3.98Å; L79-L95 HydrophobicContact CB-CG 4.36Å; L95-S97 VanDerWaalsContact CB-O 3.32Å; L95-S97 WeakPolarHBondContact CB-O 3.48Å; L95-V100 HydrophobicContact CD1-CB 3.87Å; L95-V100 HydrophobicContact CD1-CG1 4.11Å; L95-V100 HydrophobicContact CD1-CG2 4.05Å; L95-C114 WeakPolarHBondContact CD2-SG 3.31Å; L95-Y124 HydrophobicContact CD2-CE2 4.21Å; L95-Y124 WeakPolarHBondContact CD2-OH 3.08Å
96R90.6Very high96.1Very high196 Ų19653.2 Ų53.274%0.7428%0.279SS*.SBendtrans-71.2-42.9172.4-69.6-174-176161.812.5111.8E138R96-E138 IonicContact CZ-OE1 3.52Å; R96-E138 IonicContact NE-OE1 3.67Å; R96-E138 VanDerWaalsContact NH1-CD 3.32Å; R96-E138 IonicContact NH1-OE1 3.44Å; R96-E138 PolarHBondContact NH1-OE1 2.85Å; R96-E138 IonicContact NH1-OE2 3.3Å; R96-E138 PolarHBondContact NH1-OE2 3.39Å; R96-E138 VanDerWaalsContact NH1-OE2 3.1Å; R96-E138 IonicContact NH2-OE1 3.75Å; R96-E138 PolarHBondContact NH2-OE1 3.31Å
97S91.6Very high96.1Very high27 Ų2753.1 Ų53.119%0.18928%0.279CS..  trans-97.4131.6173.7-176.40000110L95 W99 D118L95-S97 VanDerWaalsContact CB-O 3.32Å; L95-S97 WeakPolarHBondContact CB-O 3.48Å; S97-W99 VanDerWaalsContact C-N 3.3Å; S97-W99 PolarHBondContact OG-N 3.48Å; S97-D118 VanDerWaalsContact CB-OD2 3.24Å; S97-D118 WeakPolarHBondContact CB-OD2 3.5Å
98S91.6Very high96.1Very high52 Ų5253 Ų5336%0.36428%0.281SS..SBendtrans-73.8-24.5173.555.90000112.3Q75 V100Q75-S98 CarbonylContact C-O 3.49Å; Q75-S98 VanDerWaalsContact CA-O 3.24Å; Q75-S98 WeakPolarHBondContact CA-O 3.24Å; S98-V100 VanDerWaalsContact C-N 3.3Å; S98-V100 PolarHBondContact O-N 2.87Å
99W94.3Very high96Very high133 Ų13349.1 Ų49.150%0.50426%0.264SS..  trans-89.464.1-172.2-64.796.4000112.1Q75 S97 G116 L117Q75-W99 VanDerWaalsContact NE2-CE3 3.27Å; S97-W99 VanDerWaalsContact C-N 3.3Å; S97-W99 PolarHBondContact OG-N 3.48Å; W99-G116 WeakPolarHBondContact O-CA 3.28Å; W99-L117 HydrophobicContact CB-CB 3.86Å; W99-L117 HydrophobicContact CB-CD1 3.67Å; W99-L117 HydrophobicContact CB-CG 3.78Å; W99-L117 HydrophobicContact CD2-CD1 3.95Å; W99-L117 HydrophobicContact CE3-CD1 4.06Å; W99-L117 HydrophobicContact CG-CD1 3.8Å; W99-L117 HydrophobicContact CG-CG 4.44Å; W99-L117 PolarHBondContact O-N 2.97Å
100V96.8Very high95.9Very high4 Ų446 Ų462%0.02425%0.252CS..EExtended strand (participates in β ladder)trans-79.7136.7175.3680000110.9A73 S74 L95 S98 T102 C114 G115A73-V100 HydrophobicContact CB-CB 4.36Å; A73-V100 HydrophobicContact CB-CG1 3.71Å; A73-V100 HydrophobicContact CB-CG2 3.7Å; S74-V100 WeakPolarHBondContact O-CG1 3.43Å; L95-V100 HydrophobicContact CD1-CB 3.87Å; L95-V100 HydrophobicContact CD1-CG1 4.11Å; L95-V100 HydrophobicContact CD1-CG2 4.05Å; S98-V100 VanDerWaalsContact C-N 3.3Å; S98-V100 PolarHBondContact O-N 2.87Å; V100-T102 WeakPolarHBondContact CG2-O 3.22Å; V100-C114 HydrophobicContact CG2-CB 3.9Å; V100-G115 WeakPolarHBondContact CG2-O 3.24Å
101M98.1Very high96Very high46 Ų4644.9 Ų44.923%0.22724%0.241CC..EExtended strand (participates in β ladder)trans-116.7-28.7178.4-66.2178.867.800111.8G115 L117 Y145 L146M101-G115 PolarHBondContact N-O 3.27Å; M101-L117 HydrophobicContact SD-CD2 3.92Å; M101-L117 HydrophobicContact SD-CG 4.46Å; M101-Y145 HydrophobicContact CE-CD2 3.53Å; M101-Y145 HydrophobicContact CE-CE2 3.63Å; M101-Y145 HydrophobicContact CE-CG 4.45Å; M101-Y145 HydrophobicContact SD-CD2 3.54Å; M101-Y145 VanDerWaalsContact SD-CD2 3.54Å; M101-Y145 HydrophobicContact SD-CE2 4.26Å; M101-Y145 HydrophobicContact SD-CG 4.03Å; M101-L146 WeakPolarHBondContact CB-O 3.15Å
102T98.6Very high96.2Very high4 Ų442.2 Ų42.23%0.02523%0.228CC..EExtended strand (participates in β ladder)trans-132.7154.1-178.1-168.40000113.1V100 C114 G115 L146 S147 C148 C149V100-T102 WeakPolarHBondContact CG2-O 3.22Å; T102-C114 VanDerWaalsContact O-CA 3.24Å; T102-C114 WeakPolarHBondContact O-CA 3.28Å; T102-C114 WeakPolarHBondContact O-CB 3.19Å; T102-G115 PolarHBondContact N-O 2.73Å; T102-G115 PolarHBondContact O-N 3.01Å; T102-L146 HydrophobicContact CG2-CD2 3.75Å; T102-L146 HydrophobicContact CG2-CG 4.14Å; T102-S147 WeakPolarHBondContact CB-O 3.24Å; T102-C148 WeakPolarHBondContact OG1-CA 3.34Å; T102-C149 HydrophobicContact CG2-CB 4.28Å; T102-C149 PolarHBondContact OG1-N 2.95Å
103C98.6Very high96.3Very high1 Ų139.3 Ų39.31%0.00720%0.204CC..EExtended strand (participates in β ladder)trans-143.9155.216162.50000111V71 A73 L79 A113 C114 R150V71-C103 HydrophobicContact CG1-CB 4.34Å; V71-C103 HydrophobicContact CG2-CB 4.47Å; A73-C103 HydrophobicContact CB-CB 3.92Å; L79-C103 HydrophobicContact CD1-CB 3.58Å; C103-A113 CarbonylContact C-O 3.56Å; C103-A113 WeakPolarHBondContact CA-O 3.3Å; C103-A113 WeakPolarHBondContact CB-O 3.3Å; C103-C114 HydrophobicContact CB-CB 4.38Å; C103-R150 PolarHBondContact O-NH1 2.84Å
104A98.8Very high96.4Very high0 Ų039.2 Ų39.20%020%0.204CC..EExtended strand (participates in β ladder)trans-138.5148.617600000110.6V112 A113 C149 F151A104-V112 CarbonylContact O-C 3.54Å; A104-V112 WeakPolarHBondContact O-CA 3.45Å; A104-V112 WeakPolarHBondContact O-CB 3.32Å; A104-A113 HydrophobicContact CB-CB 4.4Å; A104-A113 PolarHBondContact N-O 3.02Å; A104-A113 PolarHBondContact O-N 3.17Å; A104-C149 WeakPolarHBondContact CB-O 3.11Å; A104-F151 HydrophobicContact CB-CD2 3.85Å; A104-F151 HydrophobicContact CB-CE2 3.97Å
105Y98.5Very high96.5Very high16 Ų1634.2 Ų34.26%0.06317%0.172CC..EExtended strand (participates in β ladder)trans-109.9126.7173.9-154.6-86.9000108H62 V71 I81 G109 V112 L126H62-Y105 WeakPolarHBondContact ND1-CB 3.31Å; H62-Y105 PolarHBondContact ND1-N 3.08Å; H62-Y105 VanDerWaalsContact ND1-N 3.1Å; V71-Y105 HydrophobicContact CB-CD2 4Å; V71-Y105 HydrophobicContact CG1-CD2 3.94Å; I81-Y105 HydrophobicContact CD1-CE2 4.36Å; I81-Y105 HydrophobicContact CG2-CE2 4.26Å; Y105-G109 VanDerWaalsContact CE1-CA 3.41Å; Y105-V112 HydrophobicContact CD2-CG1 3.45Å; Y105-V112 VanDerWaalsContact CD2-CG1 3.45Å; Y105-V112 HydrophobicContact CE2-CG1 3.76Å; Y105-V112 HydrophobicContact CG-CG1 4.18Å; Y105-L126 HydrophobicContact CE2-CD1 4.17Å
106A98.4Very high96.6Very high0 Ų033.1 Ų33.10%017%0.166CC..  trans-68143.8179.600000110.7S108 G109 Y111 F151A106-S108 PolarHBondContact O-N 2.79Å; A106-S108 VanDerWaalsContact O-N 3.08Å; A106-G109 PolarHBondContact O-N 3.37Å; A106-Y111 WeakPolarHBondContact CB-O 3.33Å; A106-Y111 PolarHBondContact N-O 2.8Å; A106-F151 HydrophobicContact CB-CB 4.38Å; A106-F151 HydrophobicContact CB-CD1 4.24Å; A106-F151 HydrophobicContact CB-CD2 3.89Å; A106-F151 HydrophobicContact CB-CE1 4.46Å; A106-F151 HydrophobicContact CB-CE2 4.15Å; A106-F151 HydrophobicContact CB-CG 3.93Å; A106-F151 HydrophobicContact CB-CZ 4.41Å
107P97.6Very high97Very high58 Ų5828 Ų2838%0.37715%0.153SC..THydrogen-bonded Turntrans-56.8-27.6-179.6-27.534.4000114.6T65 G109T65-P107 HydrophobicContact CG2-CB 4.13Å; T65-P107 PolarHBondContact OG1-O 2.88Å; P107-G109 VanDerWaalsContact C-N 3.32Å
108S96.9Very high97.2Very high52 Ų5229.2 Ų29.236%0.36416%0.158SC..THydrogen-bonded Turntrans-75.1-18.6176.468.40000114.4A106 N110 D154A106-S108 PolarHBondContact O-N 2.79Å; A106-S108 VanDerWaalsContact O-N 3.08Å; S108-N110 WeakPolarHBondContact CB-ND2 3.23Å; S108-N110 PolarHBondContact O-N 2.76Å; S108-N110 VanDerWaalsContact OG-CB 3.3Å; S108-N110 WeakPolarHBondContact OG-CB 3.24Å; S108-N110 PolarHBondContact OG-N 2.89Å; S108-N110 PolarHBondContact OG-ND2 3.26Å; S108-D154 WeakPolarHBondContact CB-OD1 3.38Å; S108-D154 WeakPolarHBondContact CB-OD2 3.1Å; S108-D154 PolarHBondContact OG-OD1 3.32Å; S108-D154 PolarHBondContact OG-OD2 3.33Å; S108-D154 VanDerWaalsContact OG-OD2 3.09Å
109G95.8Very high97.5Very high18 Ų1829 Ų2919%0.18615%0.152CC..SBendtrans68.712.8-166.900000115.9Y105 A106 P107Y105-G109 VanDerWaalsContact CE1-CA 3.41Å; A106-G109 PolarHBondContact O-N 3.37Å; P107-G109 VanDerWaalsContact C-N 3.32Å
110N94.9Very high97.7Very high35 Ų3524.8 Ų24.819%0.18714%0.139CC..SBendtrans-82.9-30.2177.8-62.8-28.7000112.7S108 L126 K127 D154S108-N110 WeakPolarHBondContact CB-ND2 3.23Å; S108-N110 PolarHBondContact O-N 2.76Å; S108-N110 VanDerWaalsContact OG-CB 3.3Å; S108-N110 WeakPolarHBondContact OG-CB 3.24Å; S108-N110 PolarHBondContact OG-N 2.89Å; S108-N110 PolarHBondContact OG-ND2 3.26Å; N110-L126 WeakPolarHBondContact O-CB 3.45Å; N110-L126 PolarHBondContact O-N 2.73Å; N110-K127 WeakPolarHBondContact OD1-CD 3.34Å; N110-K127 WeakPolarHBondContact OD1-CE 3.35Å; N110-K127 PolarHBondContact OD1-NZ 2.83Å; N110-D154 PolarHBondContact ND2-OD2 2.75Å
111Y97.5Very high97.8Very high46 Ų4624.7 Ų24.718%0.1814%0.139CC..EExtended strand (participates in β ladder)trans-129.1153.4-172.2-59-86.6000112.8A106 I123 Y124 N125 D154A106-Y111 WeakPolarHBondContact CB-O 3.33Å; A106-Y111 PolarHBondContact N-O 2.8Å; Y111-I123 HydrophobicContact CD1-CG2 3.78Å; Y111-I123 HydrophobicContact CG-CG2 4.28Å; Y111-Y124 VanDerWaalsContact CA-O 3.24Å; Y111-Y124 WeakPolarHBondContact CA-O 3.16Å; Y111-Y124 WeakPolarHBondContact CD1-O 3.14Å; Y111-N125 HydrophobicContact CD1-CB 4.01Å; Y111-N125 HydrophobicContact CE1-CB 3.72Å; Y111-D154 HydrophobicContact CD2-CB 4.11Å; Y111-D154 HydrophobicContact CE2-CB 3.87Å
112V98.3Very high97.8Very high0 Ų022.9 Ų22.90%013%0.131CC..EExtended strand (participates in β ladder)trans-127.7148.1161.3-69.20000109.3V71 L79 I81 I93 A104 Y105 Y124 L126V71-V112 HydrophobicContact CB-CG1 4.23Å; V71-V112 HydrophobicContact CG1-CG1 4.39Å; V71-V112 HydrophobicContact CG2-CG1 4.26Å; L79-V112 HydrophobicContact CD2-CB 4.19Å; L79-V112 HydrophobicContact CD2-CG2 3.65Å; I81-V112 HydrophobicContact CD1-CG1 3.97Å; I81-V112 HydrophobicContact CD1-CG2 4.37Å; I93-V112 HydrophobicContact CD1-CG2 3.96Å; A104-V112 CarbonylContact O-C 3.54Å; A104-V112 WeakPolarHBondContact O-CA 3.45Å; A104-V112 WeakPolarHBondContact O-CB 3.32Å; Y105-V112 HydrophobicContact CD2-CG1 3.45Å; Y105-V112 VanDerWaalsContact CD2-CG1 3.45Å; Y105-V112 HydrophobicContact CE2-CG1 3.76Å; Y105-V112 HydrophobicContact CG-CG1 4.18Å; V112-Y124 HydrophobicContact CG2-CD2 4.34Å; V112-Y124 HydrophobicContact CG2-CG 4.42Å; V112-Y124 PolarHBondContact N-O 2.88Å; V112-Y124 VanDerWaalsContact N-O 3.08Å; V112-Y124 PolarHBondContact O-N 3.07Å; V112-L126 HydrophobicContact CG1-CD1 4Å; V112-L126 HydrophobicContact CG2-CD2 3.95Å; V112-L126 HydrophobicContact CG2-CG 4.48Å
113A98.6Very high97.7Very high0 Ų022.7 Ų22.70%013%0.129CC..EExtended strand (participates in β ladder)trans-117.9154.7173.300000110.6C103 A104 S122 I123 F151 I157C103-A113 CarbonylContact C-O 3.56Å; C103-A113 WeakPolarHBondContact CA-O 3.3Å; C103-A113 WeakPolarHBondContact CB-O 3.3Å; A104-A113 HydrophobicContact CB-CB 4.4Å; A104-A113 PolarHBondContact N-O 3.02Å; A104-A113 PolarHBondContact O-N 3.17Å; A113-S122 CarbonylContact C-O 3.47Å; A113-S122 VanDerWaalsContact CA-O 3.23Å; A113-S122 WeakPolarHBondContact CA-O 3.47Å; A113-I123 HydrophobicContact CB-CG1 4.28Å; A113-F151 HydrophobicContact CB-CE2 3.57Å; A113-F151 HydrophobicContact CB-CZ 3.55Å; A113-I157 HydrophobicContact CB-CD1 3.64Å
114C98.4Very high97.7Very high5 Ų523 Ų233%0.03413%0.131CC..EExtended strand (participates in β ladder)trans-150.5164.4166.372.50000111.3L79 L95 V100 T102 C103 S122 Y124L79-C114 HydrophobicContact CD1-CB 4.13Å; L79-C114 HydrophobicContact CD2-CB 4.25Å; L95-C114 WeakPolarHBondContact CD2-SG 3.31Å; V100-C114 HydrophobicContact CG2-CB 3.9Å; T102-C114 VanDerWaalsContact O-CA 3.24Å; T102-C114 WeakPolarHBondContact O-CA 3.28Å; T102-C114 WeakPolarHBondContact O-CB 3.19Å; C103-C114 HydrophobicContact CB-CB 4.38Å; C114-S122 PolarHBondContact N-O 3.01Å; C114-S122 PolarHBondContact O-N 3.34Å; C114-Y124 VanDerWaalsContact SG-CE2 3.55Å
115G98.1Very high97.5Very high2 Ų224.9 Ų24.92%0.02114%0.14CC..EExtended strand (participates in β ladder)trans-174.4174.8169.300000111.5V100 M101 T102 I120V100-G115 WeakPolarHBondContact CG2-O 3.24Å; M101-G115 PolarHBondContact N-O 3.27Å; T102-G115 PolarHBondContact N-O 2.73Å; T102-G115 PolarHBondContact O-N 3.01Å; G115-I120 VanDerWaalsContact CA-O 3.3Å; G115-I120 WeakPolarHBondContact CA-O 3.29Å
116G97.6Very high97.1Very high0 Ų025 Ų250%014%0.142CC..EExtended strand (participates in β ladder)trans-174.2-124.7176.200000112W99 D118 N119 Y145 L146W99-G116 WeakPolarHBondContact O-CA 3.28Å; G116-D118 PolarHBondContact N-OD1 2.8Å; G116-D118 VanDerWaalsContact N-OD1 3.14Å; G116-D118 PolarHBondContact O-N 3.3Å; G116-D118 VanDerWaalsContact O-N 3.1Å; G116-N119 PolarHBondContact O-N 2.83Å; G116-N119 VanDerWaalsContact O-N 3.12Å; G116-Y145 CarbonylContact O-C 3.59Å; G116-Y145 WeakPolarHBondContact O-CA 3.41Å; G116-L146 PolarHBondContact O-N 3.31Å
117L97.4Very high96.4Very high90 Ų9031.9 Ų31.947%0.47117%0.172SC..THydrogen-bonded Turntrans-69.5-4.7-174.9-61.4-175000114.7W99 M101 N119 Y145W99-L117 HydrophobicContact CB-CB 3.86Å; W99-L117 HydrophobicContact CB-CD1 3.67Å; W99-L117 HydrophobicContact CB-CG 3.78Å; W99-L117 HydrophobicContact CD2-CD1 3.95Å; W99-L117 HydrophobicContact CE3-CD1 4.06Å; W99-L117 HydrophobicContact CG-CD1 3.8Å; W99-L117 HydrophobicContact CG-CG 4.44Å; W99-L117 PolarHBondContact O-N 2.97Å; M101-L117 HydrophobicContact SD-CD2 3.92Å; M101-L117 HydrophobicContact SD-CG 4.46Å; L117-N119 VanDerWaalsContact C-N 3.27Å; L117-N119 PolarHBondContact O-OD1 2.84Å; L117-Y145 HydrophobicContact CD2-CD1 4.49Å; L117-Y145 HydrophobicContact CD2-CG 4.16Å
118D96.8Very high95.2Very high52 Ų5231.1 Ų31.128%0.27817%0.166SC..THydrogen-bonded Turntrans-83-3.3172.556-2.7000113.2S97 G116 I120S97-D118 VanDerWaalsContact CB-OD2 3.24Å; S97-D118 WeakPolarHBondContact CB-OD2 3.5Å; G116-D118 PolarHBondContact N-OD1 2.8Å; G116-D118 VanDerWaalsContact N-OD1 3.14Å; G116-D118 PolarHBondContact O-N 3.3Å; G116-D118 VanDerWaalsContact O-N 3.1Å; D118-I120 WeakPolarHBondContact O-CG1 3.35Å; D118-I120 PolarHBondContact O-N 3.06Å; D118-I120 VanDerWaalsContact O-N 3.09Å
119N97.8Very high93.7Very high48 Ų4841.1 Ų41.126%0.25720%0.196SC..  trans60.813.1-179.9-52-6.1000113.9G116 L117 G144 Y145G116-N119 PolarHBondContact O-N 2.83Å; G116-N119 VanDerWaalsContact O-N 3.12Å; L117-N119 VanDerWaalsContact C-N 3.27Å; L117-N119 PolarHBondContact O-OD1 2.84Å; N119-G144 VanDerWaalsContact CB-O 3.24Å; N119-G144 WeakPolarHBondContact CB-O 3.45Å; N119-G144 PolarHBondContact OD1-O 3.28Å; N119-Y145 WeakPolarHBondContact OD1-CA 3.46Å; N119-Y145 PolarHBondContact OD1-N 3.13Å
120I97.9Very high92.1Very high44 Ų4446.7 Ų46.723%0.22622%0.217CC..EExtended strand (participates in β ladder)trans-115.2133.8-174.7-67.5168.2000109.2G115 D118 E138 L139 A140G115-I120 VanDerWaalsContact CA-O 3.3Å; G115-I120 WeakPolarHBondContact CA-O 3.29Å; D118-I120 WeakPolarHBondContact O-CG1 3.35Å; D118-I120 PolarHBondContact O-N 3.06Å; D118-I120 VanDerWaalsContact O-N 3.09Å; I120-E138 HydrophobicContact CG2-CB 3.83Å; I120-E138 HydrophobicContact CG2-CG 4.27Å; I120-L139 WeakPolarHBondContact CA-O 3.28Å; I120-A140 HydrophobicContact CG1-CB 4.2Å
121C98.3Very high90.9Very high2 Ų247.6 Ų47.61%0.01424%0.235CC..EExtended strand (participates in β ladder)trans-92.3108.1165.6-168.90000109.5L139 L146 T159C121-L139 HydrophobicContact CB-CB 4.1Å; C121-L139 HydrophobicContact CB-CD1 4.26Å; C121-L139 PolarHBondContact N-O 3.12Å; C121-L139 PolarHBondContact O-N 2.93Å; C121-L146 HydrophobicContact CB-CD1 4.49Å; C121-L146 HydrophobicContact CB-CD2 3.6Å; C121-T159 HydrophobicContact CB-CG2 4.1Å
122S98.3Very high90Very high8 Ų850.7 Ų50.76%0.05626%0.255CS..EExtended strand (participates in β ladder)trans-91.8127.9177.6-63.70000110.5A113 C114A113-S122 CarbonylContact C-O 3.47Å; A113-S122 VanDerWaalsContact CA-O 3.23Å; A113-S122 WeakPolarHBondContact CA-O 3.47Å; C114-S122 PolarHBondContact N-O 3.01Å; C114-S122 PolarHBondContact O-N 3.34Å
123I98.1Very high89.5Confident0 Ų052.2 Ų52.20%026%0.264CS..EExtended strand (participates in β ladder)trans-109.5129.5179.5-61.4171000109Y111 A113 V135 S136 R137 L139 F151 I157 I171Y111-I123 HydrophobicContact CD1-CG2 3.78Å; Y111-I123 HydrophobicContact CG-CG2 4.28Å; A113-I123 HydrophobicContact CB-CG1 4.28Å; I123-V135 CarbonylContact O-C 3.54Å; I123-S136 WeakPolarHBondContact O-CB 3.38Å; I123-S136 PolarHBondContact O-N 3.1Å; I123-R137 HydrophobicContact CB-CB 4.38Å; I123-R137 PolarHBondContact N-O 3.4Å; I123-R137 PolarHBondContact O-N 2.96Å; I123-L139 HydrophobicContact CD1-CD1 3.73Å; I123-L139 HydrophobicContact CD1-CG 4.16Å; I123-F151 HydrophobicContact CD1-CE1 4.47Å; I123-F151 HydrophobicContact CG1-CZ 4.48Å; I123-F151 HydrophobicContact CG2-CE1 4.42Å; I123-F151 HydrophobicContact CG2-CZ 4.29Å; I123-I157 HydrophobicContact CD1-CG2 4.35Å; I123-I171 HydrophobicContact CD1-CB 4.08Å; I123-I171 HydrophobicContact CD1-CD1 3.76Å; I123-I171 HydrophobicContact CD1-CG1 3.52Å; I123-I171 HydrophobicContact CD1-CG2 3.54Å; I123-I171 HydrophobicContact CG2-CG2 4.47Å
124Y97Very high88.9Confident8 Ų859 Ų593%0.03129%0.29CS..EExtended strand (participates in β ladder)trans-115.7132.6-177.1-59-97.4000110L79 I93 L95 Y111 V112 C114 V133 V135L79-Y124 HydrophobicContact CD2-CD2 4.35Å; I93-Y124 HydrophobicContact CD1-CG 4.44Å; I93-Y124 HydrophobicContact CG2-CD1 3.58Å; I93-Y124 HydrophobicContact CG2-CE1 3.46Å; I93-Y124 VanDerWaalsContact CG2-CE1 3.46Å; I93-Y124 HydrophobicContact CG2-CG 4.33Å; L95-Y124 HydrophobicContact CD2-CE2 4.21Å; L95-Y124 WeakPolarHBondContact CD2-OH 3.08Å; Y111-Y124 VanDerWaalsContact CA-O 3.24Å; Y111-Y124 WeakPolarHBondContact CA-O 3.16Å; Y111-Y124 WeakPolarHBondContact CD1-O 3.14Å; V112-Y124 HydrophobicContact CG2-CD2 4.34Å; V112-Y124 HydrophobicContact CG2-CG 4.42Å; V112-Y124 PolarHBondContact N-O 2.88Å; V112-Y124 VanDerWaalsContact N-O 3.08Å; V112-Y124 PolarHBondContact O-N 3.07Å; C114-Y124 VanDerWaalsContact SG-CE2 3.55Å; Y124-V133 HydrophobicContact CD1-CG1 4.35Å; Y124-V135 HydrophobicContact CD1-CG2 3.98Å; Y124-V135 HydrophobicContact CE1-CB 4.45Å; Y124-V135 HydrophobicContact CE1-CG2 3.43Å; Y124-V135 VanDerWaalsContact CE1-CG2 3.43Å
125N94.8Very high88.6Confident38 Ų3861.1 Ų61.120%0.20330%0.302CS..EExtended strand (participates in β ladder)trans-90.8119.7174.3-172.5-18.9000109.9Y111 K127 T128 R134Y111-N125 HydrophobicContact CD1-CB 4.01Å; Y111-N125 HydrophobicContact CE1-CB 3.72Å; N125-K127 WeakPolarHBondContact OD1-CA 3.49Å; N125-K127 PolarHBondContact OD1-N 3.09Å; N125-K127 PolarHBondContact OD1-O 2.87Å; N125-T128 HydrophobicContact CB-CG2 4.36Å; N125-R134 PolarHBondContact N-O 3Å
126L91.7Very high88.3Confident20 Ų2063.3 Ų63.311%0.10532%0.317CS..SBendtrans-82.2-26.9179.3-57.2-176.9000112.8I81 I93 Y105 N110 V112 T128 V133I81-L126 HydrophobicContact CD1-CD1 3.43Å; I81-L126 VanDerWaalsContact CD1-CD1 3.43Å; I81-L126 HydrophobicContact CD1-CD2 3.35Å; I81-L126 HydrophobicContact CD1-CG 4.02Å; I93-L126 HydrophobicContact CD1-CD2 4.18Å; Y105-L126 HydrophobicContact CE2-CD1 4.17Å; N110-L126 WeakPolarHBondContact O-CB 3.45Å; N110-L126 PolarHBondContact O-N 2.73Å; V112-L126 HydrophobicContact CG1-CD1 4Å; V112-L126 HydrophobicContact CG2-CD2 3.95Å; V112-L126 HydrophobicContact CG2-CG 4.48Å; L126-T128 PolarHBondContact O-N 2.93Å; L126-V133 HydrophobicContact CD2-CG1 4.09Å; L126-V133 HydrophobicContact CD2-CG2 4.22Å
127K83.2Confident88.3Confident143 Ų14368 Ų6862%0.62234%0.335SS*.  trans-95.568.7179.5-66.9-169.9-176161.20110.6N110 N125N110-K127 WeakPolarHBondContact OD1-CD 3.34Å; N110-K127 WeakPolarHBondContact OD1-CE 3.35Å; N110-K127 PolarHBondContact OD1-NZ 2.83Å; N125-K127 WeakPolarHBondContact OD1-CA 3.49Å; N125-K127 PolarHBondContact OD1-N 3.09Å; N125-K127 PolarHBondContact OD1-O 2.87Å
128T71.4Confident88.2Confident42 Ų4267 Ų6726%0.25833%0.328SS..  trans-95.8134.4171.952.70000110.9N125 L126 E130 G131 N132N125-T128 HydrophobicContact CB-CG2 4.36Å; L126-T128 PolarHBondContact O-N 2.93Å; T128-E130 PolarHBondContact O-N 3.28Å; T128-G131 PolarHBondContact O-N 3.49Å; T128-N132 PolarHBondContact OG1-O 3.24Å
129R64.9Low88.3Confident263 Ų26364.6 Ų64.699%0.99232%0.315SS*.THydrogen-bonded Turntrans-62.5-20.5176.3-66.4-176.9-179.7-1770.3113.1
130E62.9Low88.3Confident134 Ų13465.6 Ų65.663%0.62633%0.33SS*.THydrogen-bonded Turntrans-940.7-175.6-62.6-179.9-173.300113.5T128 N132 R134T128-E130 PolarHBondContact O-N 3.28Å; E130-N132 PolarHBondContact O-N 3.35Å; E130-R134 IonicContact OE2-CZ 3.48Å; E130-R134 VanDerWaalsContact OE2-CZ 3.25Å; E130-R134 IonicContact OE2-NH1 3.68Å; E130-R134 PolarHBondContact OE2-NH1 3.32Å; E130-R134 IonicContact OE2-NH2 3.23Å; E130-R134 PolarHBondContact OE2-NH2 3.2Å
131G69.1Low88.2Confident55 Ų5565.9 Ų65.957%0.56734%0.344SS*.SBendtrans74.7-17.6177.200000115.9T128T128-G131 PolarHBondContact O-N 3.49Å
132N79.9Confident88.2Confident110 Ų11066.6 Ų66.659%0.58835%0.347SS*.SBendtrans-93.1119175-77.7-9.7000111.3T128 E130 R134T128-N132 PolarHBondContact OG1-O 3.24Å; E130-N132 PolarHBondContact O-N 3.35Å; N132-R134 PolarHBondContact O-N 3.12Å
133V87.4Confident88.2Confident32 Ų3271.9 Ų71.919%0.19438%0.379CS..  trans-65124.3172.2-179.30000109.3I93 Y124 L126I93-V133 HydrophobicContact CD1-CB 4.42Å; I93-V133 HydrophobicContact CD1-CG1 3.63Å; I93-V133 HydrophobicContact CG1-CB 4.13Å; I93-V133 HydrophobicContact CG1-CG1 3.8Å; Y124-V133 HydrophobicContact CD1-CG1 4.35Å; L126-V133 HydrophobicContact CD2-CG1 4.09Å; L126-V133 HydrophobicContact CD2-CG2 4.22Å
134R86.8Confident88.1Confident143 Ų14372.5 Ų72.554%0.5439%0.385SS..EExtended strand (participates in β ladder)trans-122.6156.2178.1-67-173.8-174.615313.8110.5N125 E130 N132 S136N125-R134 PolarHBondContact N-O 3Å; E130-R134 IonicContact OE2-CZ 3.48Å; E130-R134 VanDerWaalsContact OE2-CZ 3.25Å; E130-R134 IonicContact OE2-NH1 3.68Å; E130-R134 PolarHBondContact OE2-NH1 3.32Å; E130-R134 IonicContact OE2-NH2 3.23Å; E130-R134 PolarHBondContact OE2-NH2 3.2Å; N132-R134 PolarHBondContact O-N 3.12Å; R134-S136 PolarHBondContact O-N 2.71Å
135V91.8Very high88.2Confident50 Ų5074.4 Ų74.430%0.30339%0.393SS..EExtended strand (participates in β ladder)trans-62.5120.4168.3-176.40000108I123 Y124 E138I123-V135 CarbonylContact O-C 3.54Å; Y124-V135 HydrophobicContact CD1-CG2 3.98Å; Y124-V135 HydrophobicContact CE1-CB 4.45Å; Y124-V135 HydrophobicContact CE1-CG2 3.43Å; Y124-V135 VanDerWaalsContact CE1-CG2 3.43Å; V135-E138 HydrophobicContact CG1-CG 3.68Å
136S92.3Very high88.4Confident48 Ų4872.6 Ų72.634%0.33638%0.383SS..EExtended strand (participates in β ladder)trans-84.2-40.4174.9-168.10000111I123 R134I123-S136 WeakPolarHBondContact O-CB 3.38Å; I123-S136 PolarHBondContact O-N 3.1Å; R134-S136 PolarHBondContact O-N 2.71Å
137R95.8Very high88.7Confident98 Ų9872.2 Ų72.237%0.3738%0.382SS..EExtended strand (participates in β ladder)trans-153.4147.9-178.3-161.968.466.9-155.82.1110.9I123 L139 I171 E172I123-R137 HydrophobicContact CB-CB 4.38Å; I123-R137 PolarHBondContact N-O 3.4Å; I123-R137 PolarHBondContact O-N 2.96Å; R137-L139 HydrophobicContact CG-CD2 3.77Å; R137-I171 HydrophobicContact CB-CG2 4.46Å; R137-I171 WeakPolarHBondContact CG-O 3.28Å; R137-I171 PolarHBondContact NE-O 3.23Å; R137-E172 PolarHBondContact NH2-O 3.14Å
138E97.1Very high89.4Confident69 Ų6965.9 Ų65.932%0.32236%0.356SS..EExtended strand (participates in β ladder)trans-118.6116.3168.3-69177.1-173.800107R96 I120 V135R96-E138 IonicContact CZ-OE1 3.52Å; R96-E138 IonicContact NE-OE1 3.67Å; R96-E138 VanDerWaalsContact NH1-CD 3.32Å; R96-E138 IonicContact NH1-OE1 3.44Å; R96-E138 PolarHBondContact NH1-OE1 2.85Å; R96-E138 IonicContact NH1-OE2 3.3Å; R96-E138 PolarHBondContact NH1-OE2 3.39Å; R96-E138 VanDerWaalsContact NH1-OE2 3.1Å; R96-E138 IonicContact NH2-OE1 3.75Å; R96-E138 PolarHBondContact NH2-OE1 3.31Å; I120-E138 HydrophobicContact CG2-CB 3.83Å; I120-E138 HydrophobicContact CG2-CG 4.27Å; V135-E138 HydrophobicContact CG1-CG 3.68Å
139L97.9Very high90.7Very high2 Ų263.9 Ų63.91%0.0134%0.343CS..EExtended strand (participates in β ladder)trans-93.7108178.8-53.9176.3000108I120 C121 I123 R137 I157 W169I120-L139 WeakPolarHBondContact CA-O 3.28Å; C121-L139 HydrophobicContact CB-CB 4.1Å; C121-L139 HydrophobicContact CB-CD1 4.26Å; C121-L139 PolarHBondContact N-O 3.12Å; C121-L139 PolarHBondContact O-N 2.93Å; I123-L139 HydrophobicContact CD1-CD1 3.73Å; I123-L139 HydrophobicContact CD1-CG 4.16Å; R137-L139 HydrophobicContact CG-CD2 3.77Å; L139-I157 HydrophobicContact CD1-CG2 3.52Å; 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 4.42Å; L139-W169 HydrophobicContact CD1-CG 3.75Å; L139-W169 HydrophobicContact CD2-CE3 4.16Å; L139-W169 HydrophobicContact CG-CD2 4.49Å; L139-W169 HydrophobicContact CG-CE3 4.39Å
140A97.1Very high92.3Very high69 Ų6954.2 Ų54.257%0.5731%0.307SS*.EExtended strand (participates in β ladder)trans-115.1130179.700000109.6I120I120-A140 HydrophobicContact CG1-CB 4.2Å
141G96.2Very high94.1Very high50 Ų5048.3 Ų48.352%0.51528%0.279SS..  trans170.7-19.4175.900000113.7
142H98.1Very high95.4Very high16 Ų1646.7 Ų46.77%0.07426%0.257CS..  trans-66.5143.8166.2-78.7-58.3000111.7T159 S161 D163H142-T159 PolarHBondContact NE2-OG1 3.06Å; H142-S161 VanDerWaalsContact CE1-CB 3.45Å; H142-S161 WeakPolarHBondContact CE1-CB 3.48Å; H142-S161 WeakPolarHBondContact ND1-CB 3.24Å; H142-S161 PolarHBondContact ND1-OG 2.94Å; H142-D163 VanDerWaalsContact CA-OD2 3.28Å; H142-D163 WeakPolarHBondContact CA-OD2 3.43Å; H142-D163 VanDerWaalsContact CB-OD2 3.3Å; H142-D163 WeakPolarHBondContact CB-OD2 3.46Å; H142-D163 IonicContact CE1-OD2 2.8Å; H142-D163 IonicContact CG-OD2 3.51Å; H142-D163 IonicContact ND1-OD1 3.96Å; H142-D163 IonicContact ND1-OD2 2.81Å; H142-D163 PolarHBondContact ND1-OD2 2.87Å
143T97.9Very high96.3Very high120 Ų12044.8 Ų44.874%0.73625%0.247SC*.SBendtrans-101.10.4176.657.50000112.8D163T143-D163 PolarHBondContact N-OD2 2.95Å; T143-D163 VanDerWaalsContact OG1-CB 3.28Å; T143-D163 WeakPolarHBondContact OG1-CB 3.48Å
144G97.8Very high96.7Very high12 Ų1245 Ų4512%0.12425%0.247CC..SBendtrans-131.7175.1177.300000111.4N119 S161N119-G144 VanDerWaalsContact CB-O 3.24Å; N119-G144 WeakPolarHBondContact CB-O 3.45Å; N119-G144 PolarHBondContact OD1-O 3.28Å; G144-S161 PolarHBondContact O-OG 3.35Å
145Y98.1Very high97.2Very high49 Ų4941.8 Ų41.819%0.19224%0.241CC..  trans-64.3145.9-177.460.2-94.8000111.4M101 G116 L117 N119 S147 S161 G162 D186M101-Y145 HydrophobicContact CE-CD2 3.53Å; M101-Y145 HydrophobicContact CE-CE2 3.63Å; M101-Y145 HydrophobicContact CE-CG 4.45Å; M101-Y145 HydrophobicContact SD-CD2 3.54Å; M101-Y145 VanDerWaalsContact SD-CD2 3.54Å; M101-Y145 HydrophobicContact SD-CE2 4.26Å; M101-Y145 HydrophobicContact SD-CG 4.03Å; G116-Y145 CarbonylContact O-C 3.59Å; G116-Y145 WeakPolarHBondContact O-CA 3.41Å; L117-Y145 HydrophobicContact CD2-CD1 4.49Å; L117-Y145 HydrophobicContact CD2-CG 4.16Å; N119-Y145 WeakPolarHBondContact OD1-CA 3.46Å; N119-Y145 PolarHBondContact OD1-N 3.13Å; Y145-S147 PolarHBondContact O-N 2.91Å; Y145-S161 CarbonylContact O-C 3.56Å; Y145-S161 VanDerWaalsContact O-CA 3.24Å; Y145-S161 WeakPolarHBondContact O-CA 3.34Å; Y145-S161 PolarHBondContact O-OG 3.26Å; Y145-G162 PolarHBondContact O-N 3.3Å; Y145-D186 WeakPolarHBondContact CE1-OD2 3.31Å; Y145-D186 VanDerWaalsContact OH-CB 3.28Å; Y145-D186 WeakPolarHBondContact OH-CB 3.39Å; Y145-D186 PolarHBondContact OH-OD2 2.87Å
146L98.6Very high97.6Very high0 Ų042.3 Ų42.30%024%0.24CC..EExtended strand (participates in β ladder)trans-79.7114.7176-159.177.1000110.1M101 T102 G116 C121 T159M101-L146 WeakPolarHBondContact CB-O 3.15Å; T102-L146 HydrophobicContact CG2-CD2 3.75Å; T102-L146 HydrophobicContact CG2-CG 4.14Å; G116-L146 PolarHBondContact O-N 3.31Å; C121-L146 HydrophobicContact CB-CD1 4.49Å; C121-L146 HydrophobicContact CB-CD2 3.6Å; L146-T159 HydrophobicContact CD1-CG2 3.9Å
147S98.4Very high97.9Very high12 Ų1240 Ų408%0.08422%0.224CC..EExtended strand (participates in β ladder)trans-92.7-39.7-175.961.30000113.1T102 Y145 S160 V187 M188T102-S147 WeakPolarHBondContact CB-O 3.24Å; Y145-S147 PolarHBondContact O-N 2.91Å; S147-S160 PolarHBondContact N-O 3.1Å; S147-S160 VanDerWaalsContact OG-C 3.3Å; S147-S160 WeakPolarHBondContact OG-CB 3.18Å; S147-S160 PolarHBondContact OG-O 2.93Å; S147-S160 VanDerWaalsContact OG-O 3.08Å; S147-S160 PolarHBondContact OG-OG 2.75Å; S147-V187 WeakPolarHBondContact CB-O 3.18Å; S147-V187 PolarHBondContact OG-O 2.81Å; S147-M188 WeakPolarHBondContact CB-O 3.48Å
148C98.7Very high98Very high10 Ų1035.4 Ų35.47%0.06821%0.206CC..EExtended strand (participates in β ladder)trans-148.5155.2177.9-163.30000111.8T102 T159 S160 L190T102-C148 WeakPolarHBondContact OG1-CA 3.34Å; C148-T159 WeakPolarHBondContact O-CA 3.47Å; C148-S160 VanDerWaalsContact CB-OG 3.23Å; C148-S160 WeakPolarHBondContact CB-OG 3.41Å; C148-S160 PolarHBondContact N-OG 2.94Å; C148-S160 VanDerWaalsContact N-OG 3.16Å; C148-S160 PolarHBondContact O-N 2.89Å; C148-L190 HydrophobicContact CB-CD2 4.36Å; C148-L190 HydrophobicContact CB-CG 4.12Å
149C98.7Very high98.1Very high0 Ų032.1 Ų32.10%019%0.191CC..EExtended strand (participates in β ladder)trans-145.7146.4171.662.80000111.1T102 A104 I157 V158 T159T102-C149 HydrophobicContact CG2-CB 4.28Å; T102-C149 PolarHBondContact OG1-N 2.95Å; A104-C149 WeakPolarHBondContact CB-O 3.11Å; C149-I157 HydrophobicContact CB-CD1 4Å; C149-I157 HydrophobicContact CB-CG1 4.43Å; C149-V158 CarbonylContact C-O 3.56Å; C149-V158 VanDerWaalsContact CA-O 3.24Å; C149-V158 WeakPolarHBondContact CA-O 3.29Å; C149-T159 HydrophobicContact CB-CG2 4.02Å
150R98.8Very high98.1Very high59 Ų5932 Ų3222%0.22319%0.191CC..EExtended strand (participates in β ladder)trans-145.8132.1174.1-68.7-65.1179.2-1005.2110.8C103 I157 V158 L190 L192C103-R150 PolarHBondContact O-NH1 2.84Å; R150-I157 VanDerWaalsContact O-CG1 3.31Å; R150-I157 WeakPolarHBondContact O-CG1 3.49Å; R150-V158 PolarHBondContact N-O 3.17Å; R150-V158 PolarHBondContact O-N 3.26Å; R150-L190 HydrophobicContact CB-CD1 3.8Å; R150-L190 HydrophobicContact CG-CD1 3.57Å; R150-L192 HydrophobicContact CB-CD1 3.73Å; R150-L192 HydrophobicContact CB-CD2 4.5Å; R150-L192 HydrophobicContact CB-CG 3.83Å; R150-L192 HydrophobicContact CG-CG 4.46Å
151F98.7Very high98.2Very high10 Ų1028.7 Ų28.74%0.04416%0.163CC..EExtended strand (participates in β ladder)trans-75.4136.8174.2-71.2-84.2000110.4A104 A106 A113 I123 D153 I157 I171 L192A104-F151 HydrophobicContact CB-CD2 3.85Å; A104-F151 HydrophobicContact CB-CE2 3.97Å; A106-F151 HydrophobicContact CB-CB 4.38Å; A106-F151 HydrophobicContact CB-CD1 4.24Å; A106-F151 HydrophobicContact CB-CD2 3.89Å; A106-F151 HydrophobicContact CB-CE1 4.46Å; A106-F151 HydrophobicContact CB-CE2 4.15Å; A106-F151 HydrophobicContact CB-CG 3.93Å; A106-F151 HydrophobicContact CB-CZ 4.41Å; A113-F151 HydrophobicContact CB-CE2 3.57Å; A113-F151 HydrophobicContact CB-CZ 3.55Å; I123-F151 HydrophobicContact CD1-CE1 4.47Å; I123-F151 HydrophobicContact CG1-CZ 4.48Å; I123-F151 HydrophobicContact CG2-CE1 4.42Å; I123-F151 HydrophobicContact CG2-CZ 4.29Å; F151-D153 WeakPolarHBondContact CD1-O 3.13Å; F151-I157 HydrophobicContact CD1-CB 4.07Å; F151-I157 HydrophobicContact CD1-CD1 4.11Å; F151-I157 HydrophobicContact CD1-CG1 4.18Å; F151-I157 HydrophobicContact CD2-CD1 4.3Å; F151-I157 HydrophobicContact CE1-CB 4.39Å; F151-I157 HydrophobicContact CE1-CD1 3.94Å; F151-I157 HydrophobicContact CE1-CG1 4.47Å; F151-I157 HydrophobicContact CE2-CD1 4.14Å; F151-I157 HydrophobicContact CG-CD1 4.3Å; F151-I157 HydrophobicContact CG-CG1 4.33Å; F151-I157 HydrophobicContact CZ-CD1 3.97Å; F151-I171 HydrophobicContact CD1-CD1 3.87Å; F151-I171 HydrophobicContact CE1-CD1 3.66Å; F151-L192 VanDerWaalsContact O-CD1 3.23Å; F151-L192 WeakPolarHBondContact O-CD1 3.22Å
152L98.2Very high98.3Very high21 Ų2126.9 Ų26.911%0.1115%0.145CC..SBendtrans-84.4-43.9164-83.268.7000109.3Q156 V158 L168 L192 V213L152-Q156 HydrophobicContact CB-CB 4.08Å; L152-Q156 PolarHBondContact N-O 3.39Å; L152-V158 HydrophobicContact CD1-CB 4.24Å; L152-V158 HydrophobicContact CD1-CG2 3.47Å; L152-V158 VanDerWaalsContact CD1-CG2 3.47Å; L152-L168 HydrophobicContact CD1-CD1 4.46Å; L152-L168 HydrophobicContact CD2-CD1 4.3Å; L152-L192 HydrophobicContact CD1-CD1 3.82Å; L152-L192 HydrophobicContact CD1-CD2 3.79Å; L152-L192 HydrophobicContact CD1-CG 4.49Å; L152-L192 HydrophobicContact CG-CD1 4.24Å; L152-V213 HydrophobicContact CD2-CG1 3.78Å
153D97.4Very high98.3Very high71 Ų7127.4 Ų27.438%0.3815%0.148SC..SBendtrans-153.8-163.617558.638.3000109.4F151 N155 Q156F151-D153 WeakPolarHBondContact CD1-O 3.13Å; D153-N155 PolarHBondContact O-N 3.38Å; D153-N155 WeakPolarHBondContact OD1-CA 3.4Å; D153-N155 PolarHBondContact OD1-N 3.06Å; D153-Q156 PolarHBondContact N-O 2.97Å; D153-Q156 PolarHBondContact OD1-N 3.17Å
154D97.1Very high98.4Very high35 Ų3524 Ų2419%0.18713%0.127CC..SBendtrans-73.8-14-179.7-78.1-0.7000113.9S108 N110 Y111 I171S108-D154 WeakPolarHBondContact CB-OD1 3.38Å; S108-D154 WeakPolarHBondContact CB-OD2 3.1Å; S108-D154 PolarHBondContact OG-OD1 3.32Å; S108-D154 PolarHBondContact OG-OD2 3.33Å; S108-D154 VanDerWaalsContact OG-OD2 3.09Å; N110-D154 PolarHBondContact ND2-OD2 2.75Å; Y111-D154 HydrophobicContact CD2-CB 4.11Å; Y111-D154 HydrophobicContact CE2-CB 3.87Å; D154-I171 WeakPolarHBondContact O-CD1 3.37Å
155N97.4Very high98.4Very high77 Ų7724.7 Ų24.741%0.41213%0.129SC..SBendtrans-111.8-17.7-175.6-7546.9000112.7D153 I171D153-N155 PolarHBondContact O-N 3.38Å; D153-N155 WeakPolarHBondContact OD1-CA 3.4Å; D153-N155 PolarHBondContact OD1-N 3.06Å; N155-I171 WeakPolarHBondContact O-CB 3.38Å; N155-I171 WeakPolarHBondContact O-CG1 3.23Å; N155-I171 PolarHBondContact O-N 3.36Å
156Q98.3Very high98.4Very high61 Ų6122.3 Ų22.329%0.28512%0.12SC..EExtended strand (participates in β ladder)trans-126.7134.4-177.3-66.5-170.2-30.100112.9L152 D153 L168 W169L152-Q156 HydrophobicContact CB-CB 4.08Å; L152-Q156 PolarHBondContact N-O 3.39Å; D153-Q156 PolarHBondContact N-O 2.97Å; D153-Q156 PolarHBondContact OD1-N 3.17Å; Q156-L168 HydrophobicContact CB-CD1 4.27Å; Q156-W169 WeakPolarHBondContact CA-O 3.22Å
157I98.8Very high98.4Very high0 Ų022.3 Ų22.30%012%0.12CC..EExtended strand (participates in β ladder)trans-136.4140.5175.1-168.1173.3000110.2A113 I123 L139 C149 R150 F151 W169 I171A113-I157 HydrophobicContact CB-CD1 3.64Å; I123-I157 HydrophobicContact CD1-CG2 4.35Å; L139-I157 HydrophobicContact CD1-CG2 3.52Å; C149-I157 HydrophobicContact CB-CD1 4Å; C149-I157 HydrophobicContact CB-CG1 4.43Å; R150-I157 VanDerWaalsContact O-CG1 3.31Å; R150-I157 WeakPolarHBondContact O-CG1 3.49Å; F151-I157 HydrophobicContact CD1-CB 4.07Å; F151-I157 HydrophobicContact CD1-CD1 4.11Å; F151-I157 HydrophobicContact CD1-CG1 4.18Å; F151-I157 HydrophobicContact CD2-CD1 4.3Å; F151-I157 HydrophobicContact CE1-CB 4.39Å; F151-I157 HydrophobicContact CE1-CD1 3.94Å; F151-I157 HydrophobicContact CE1-CG1 4.47Å; F151-I157 HydrophobicContact CE2-CD1 4.14Å; F151-I157 HydrophobicContact CG-CD1 4.3Å; F151-I157 HydrophobicContact CG-CG1 4.33Å; F151-I157 HydrophobicContact CZ-CD1 3.97Å; I157-W169 HydrophobicContact CG2-CB 3.83Å; I157-W169 HydrophobicContact CG2-CG 4.3Å; I157-W169 PolarHBondContact N-O 2.97Å; I157-W169 PolarHBondContact O-N 3.08Å; I157-I171 HydrophobicContact CB-CD1 4.14Å; I157-I171 HydrophobicContact CB-CG1 4.47Å; I157-I171 HydrophobicContact CG2-CD1 4.15Å; I157-I171 HydrophobicContact CG2-CG1 3.95Å
158V98.8Very high98.5Very high0 Ų022 Ų220%012%0.117CC..EExtended strand (participates in β ladder)trans-103.2137.6171176.70000109.1C149 R150 L152 A167 L168 L190 L192 F199C149-V158 CarbonylContact C-O 3.56Å; C149-V158 VanDerWaalsContact CA-O 3.24Å; C149-V158 WeakPolarHBondContact CA-O 3.29Å; R150-V158 PolarHBondContact N-O 3.17Å; R150-V158 PolarHBondContact O-N 3.26Å; L152-V158 HydrophobicContact CD1-CB 4.24Å; L152-V158 HydrophobicContact CD1-CG2 3.47Å; L152-V158 VanDerWaalsContact CD1-CG2 3.47Å; V158-A167 CarbonylContact C-O 3.58Å; V158-A167 VanDerWaalsContact CA-O 3.25Å; V158-A167 WeakPolarHBondContact CA-O 3.28Å; V158-L168 HydrophobicContact CG2-CB 4.44Å; V158-L168 HydrophobicContact CG2-CD1 3.61Å; V158-L190 HydrophobicContact CG1-CD1 4.43Å; V158-L190 HydrophobicContact CG1-CD2 3.88Å; V158-L192 HydrophobicContact CG2-CD2 4.45Å; V158-F199 HydrophobicContact CG1-CD1 4.41Å; V158-F199 HydrophobicContact CG1-CD2 4.41Å; V158-F199 HydrophobicContact CG1-CE1 4.21Å; V158-F199 HydrophobicContact CG1-CE2 4.21Å; V158-F199 HydrophobicContact CG1-CZ 4.12Å
159T98.9Very high98.5Very high0 Ų021.8 Ų21.80%012%0.115CC..EExtended strand (participates in β ladder)trans-124.8151.8177.457.30000111.4C121 H142 L146 C148 C149 C166 A167 W169C121-T159 HydrophobicContact CB-CG2 4.1Å; H142-T159 PolarHBondContact NE2-OG1 3.06Å; L146-T159 HydrophobicContact CD1-CG2 3.9Å; C148-T159 WeakPolarHBondContact O-CA 3.47Å; C149-T159 HydrophobicContact CB-CG2 4.02Å; T159-C166 CarbonylContact O-C 3.59Å; T159-C166 WeakPolarHBondContact O-CA 3.27Å; T159-C166 VanDerWaalsContact O-CB 3.22Å; T159-C166 WeakPolarHBondContact O-CB 3.28Å; T159-A167 PolarHBondContact N-O 3.07Å; T159-A167 PolarHBondContact O-N 2.83Å; T159-W169 PolarHBondContact OG1-NE1 2.52Å
160S98.8Very high98.5Very high0 Ų023.8 Ų23.80%013%0.125CC..EExtended strand (participates in β ladder)trans-119.4149.2166.557.30000110.2S147 C148S147-S160 PolarHBondContact N-O 3.1Å; S147-S160 VanDerWaalsContact OG-C 3.3Å; S147-S160 WeakPolarHBondContact OG-CB 3.18Å; S147-S160 PolarHBondContact OG-O 2.93Å; S147-S160 VanDerWaalsContact OG-O 3.08Å; S147-S160 PolarHBondContact OG-OG 2.75Å; C148-S160 VanDerWaalsContact CB-OG 3.23Å; C148-S160 WeakPolarHBondContact CB-OG 3.41Å; C148-S160 PolarHBondContact N-OG 2.94Å; C148-S160 VanDerWaalsContact N-OG 3.16Å; C148-S160 PolarHBondContact O-N 2.89Å
161S98.8Very high98.4Very high0 Ų021.4 Ų21.40%012%0.117CC..EExtended strand (participates in β ladder)trans-138.9154.6-172.6174.60000112.9H142 G144 Y145 D163 T164 T165 V187H142-S161 VanDerWaalsContact CE1-CB 3.45Å; H142-S161 WeakPolarHBondContact CE1-CB 3.48Å; H142-S161 WeakPolarHBondContact ND1-CB 3.24Å; H142-S161 PolarHBondContact ND1-OG 2.94Å; G144-S161 PolarHBondContact O-OG 3.35Å; Y145-S161 CarbonylContact O-C 3.56Å; Y145-S161 VanDerWaalsContact O-CA 3.24Å; Y145-S161 WeakPolarHBondContact O-CA 3.34Å; Y145-S161 PolarHBondContact O-OG 3.26Å; S161-D163 VanDerWaalsContact CB-OD1 3.31Å; S161-D163 WeakPolarHBondContact CB-OD1 3.46Å; S161-D163 PolarHBondContact O-N 2.79Å; S161-D163 PolarHBondContact OG-N 3.16Å; S161-D163 VanDerWaalsContact OG-N 3.12Å; S161-D163 PolarHBondContact OG-OD1 2.74Å; S161-D163 PolarHBondContact OG-OD2 3.34Å; S161-T164 PolarHBondContact O-N 2.89Å; S161-T165 PolarHBondContact N-O 3.3Å; S161-V187 PolarHBondContact O-N 3.46Å; S161-V187 VanDerWaalsContact O-N 3.17Å
162G98.6Very high98.3Very high12 Ų1227.2 Ų27.212%0.12414%0.144CC..THydrogen-bonded Turntrans-66.8-4.5168.100000114Y145 T164Y145-G162 PolarHBondContact O-N 3.3Å; G162-T164 PolarHBondContact O-N 2.6Å
163D98.4Very high98.2Very high26 Ų2630.2 Ų30.214%0.13916%0.164CC..THydrogen-bonded Turntrans-8113.917062.730.5000114.2H142 T143 S161 T165H142-D163 VanDerWaalsContact CA-OD2 3.28Å; H142-D163 WeakPolarHBondContact CA-OD2 3.43Å; H142-D163 VanDerWaalsContact CB-OD2 3.3Å; H142-D163 WeakPolarHBondContact CB-OD2 3.46Å; H142-D163 IonicContact CE1-OD2 2.8Å; H142-D163 IonicContact CG-OD2 3.51Å; H142-D163 IonicContact ND1-OD1 3.96Å; H142-D163 IonicContact ND1-OD2 2.81Å; H142-D163 PolarHBondContact ND1-OD2 2.87Å; T143-D163 PolarHBondContact N-OD2 2.95Å; T143-D163 VanDerWaalsContact OG1-CB 3.28Å; T143-D163 WeakPolarHBondContact OG1-CB 3.48Å; S161-D163 VanDerWaalsContact CB-OD1 3.31Å; S161-D163 WeakPolarHBondContact CB-OD1 3.46Å; S161-D163 PolarHBondContact O-N 2.79Å; S161-D163 PolarHBondContact OG-N 3.16Å; S161-D163 VanDerWaalsContact OG-N 3.12Å; S161-D163 PolarHBondContact OG-OD1 2.74Å; S161-D163 PolarHBondContact OG-OD2 3.34Å; D163-T165 VanDerWaalsContact C-N 3.26Å; D163-T165 PolarHBondContact O-N 2.99Å; D163-T165 WeakPolarHBondContact OD1-CB 3.12Å; D163-T165 PolarHBondContact OD1-N 3.47Å; D163-T165 PolarHBondContact OD1-OG1 3.09Å
164T98.6Very high98.2Very high49 Ų4927.5 Ų27.530%0.30115%0.152SC..SBendtrans728.2-179.177.80000115.4S161 G162S161-T164 PolarHBondContact O-N 2.89Å; G162-T164 PolarHBondContact O-N 2.6Å
165T98.6Very high98.2Very high26 Ų2632 Ų3216%0.1617%0.173CC..EExtended strand (participates in β ladder)trans-116.8156.4-17974.90000113.3S161 D163 T179 A181S161-T165 PolarHBondContact N-O 3.3Å; D163-T165 VanDerWaalsContact C-N 3.26Å; D163-T165 PolarHBondContact O-N 2.99Å; D163-T165 WeakPolarHBondContact OD1-CB 3.12Å; D163-T165 PolarHBondContact OD1-N 3.47Å; D163-T165 PolarHBondContact OD1-OG1 3.09Å; T165-T179 HydrophobicContact CG2-CG2 4.42Å; T165-A181 HydrophobicContact CG2-CB 4.48Å
166C98.8Very high98.2Very high0 Ų031.3 Ų31.30%017%0.167CC..EExtended strand (participates in β ladder)trans-108.8158.9157.5-58.80000109.9T159 F180 F199T159-C166 CarbonylContact O-C 3.59Å; T159-C166 WeakPolarHBondContact O-CA 3.27Å; T159-C166 VanDerWaalsContact O-CB 3.22Å; T159-C166 WeakPolarHBondContact O-CB 3.28Å; C166-F180 HydrophobicContact CB-CB 3.98Å; C166-F180 HydrophobicContact CB-CD2 4.11Å; C166-F180 HydrophobicContact CB-CG 4.45Å; C166-F180 PolarHBondContact N-O 3.4Å; C166-F180 PolarHBondContact O-N 3.29Å; C166-F199 HydrophobicContact CB-CE2 4Å; C166-F199 HydrophobicContact CB-CZ 3.95Å
167A98.7Very high98.2Very high0 Ų032 Ų320%018%0.175CC..EExtended strand (participates in β ladder)trans-140.7140.2-179.200000111.6V158 T159 W169 Q176 T178V158-A167 CarbonylContact C-O 3.58Å; V158-A167 VanDerWaalsContact CA-O 3.25Å; V158-A167 WeakPolarHBondContact CA-O 3.28Å; T159-A167 PolarHBondContact N-O 3.07Å; T159-A167 PolarHBondContact O-N 2.83Å; A167-W169 HydrophobicContact CB-CZ2 4.03Å; A167-Q176 HydrophobicContact CB-CG 4.01Å; A167-T178 WeakPolarHBondContact CA-O 3.17Å
168L98.8Very high98.2Very high6 Ų633.6 Ų33.63%0.03119%0.185CC..EExtended strand (participates in β ladder)trans-97.7132.6165.217868.5000108.2L152 Q156 V158 Q176 T177 T178 F180 V213L152-L168 HydrophobicContact CD1-CD1 4.46Å; L152-L168 HydrophobicContact CD2-CD1 4.3Å; Q156-L168 HydrophobicContact CB-CD1 4.27Å; V158-L168 HydrophobicContact CG2-CB 4.44Å; V158-L168 HydrophobicContact CG2-CD1 3.61Å; L168-Q176 CarbonylContact O-C 3.56Å; L168-T177 PolarHBondContact O-N 3.42Å; L168-T178 PolarHBondContact N-O 2.87Å; L168-T178 PolarHBondContact O-N 2.73Å; L168-F180 HydrophobicContact CB-CE2 3.86Å; L168-F180 HydrophobicContact CB-CZ 4.32Å; L168-V213 HydrophobicContact CD1-CG1 4.47Å; L168-V213 HydrophobicContact CD2-CG1 3.98Å
169W98.8Very high98.1Very high5 Ų537.2 Ų37.22%0.01921%0.207CC..EExtended strand (participates in β ladder)trans-118.9144-177.4-58.584.4000111.5L139 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 4.42Å; L139-W169 HydrophobicContact CD1-CG 3.75Å; L139-W169 HydrophobicContact CD2-CE3 4.16Å; L139-W169 HydrophobicContact CG-CD2 4.49Å; L139-W169 HydrophobicContact CG-CE3 4.39Å; Q156-W169 WeakPolarHBondContact CA-O 3.22Å; I157-W169 HydrophobicContact CG2-CB 3.83Å; I157-W169 HydrophobicContact CG2-CG 4.3Å; I157-W169 PolarHBondContact N-O 2.97Å; I157-W169 PolarHBondContact O-N 3.08Å; T159-W169 PolarHBondContact OG1-NE1 2.52Å; A167-W169 HydrophobicContact CB-CZ2 4.03Å; W169-Q176 HydrophobicContact CD2-CB 4.37Å; W169-Q176 HydrophobicContact CE3-CB 3.97Å; W169-Q176 HydrophobicContact CH2-CB 4.1Å; W169-Q176 HydrophobicContact CZ2-CB 4.49Å; W169-Q176 HydrophobicContact CZ3-CB 3.83Å
170D98.3Very high98.1Very high41 Ų4137.3 Ų37.322%0.21921%0.208CC..EExtended strand (participates in β ladder)trans-92.8114.8161.3178.2-60.3000108.1E172 T173 G174 Q175 T177D170-E172 VanDerWaalsContact C-N 3.33Å; D170-E172 WeakPolarHBondContact OD1-CB 3.24Å; D170-E172 PolarHBondContact OD1-N 3.17Å; D170-T173 WeakPolarHBondContact CB-OG1 3.38Å; D170-T173 VanDerWaalsContact CG-OG1 3.25Å; D170-T173 PolarHBondContact O-OG1 2.88Å; D170-T173 WeakPolarHBondContact OD1-CB 3.34Å; D170-T173 WeakPolarHBondContact OD1-CG2 3.33Å; D170-T173 PolarHBondContact OD1-N 3.33Å; D170-T173 PolarHBondContact OD1-OG1 2.86Å; D170-G174 VanDerWaalsContact O-CA 3.27Å; D170-G174 WeakPolarHBondContact O-CA 3.49Å; D170-G174 PolarHBondContact O-N 3.1Å; D170-Q175 PolarHBondContact N-O 3.41Å; D170-Q175 PolarHBondContact O-N 2.87Å; D170-T177 PolarHBondContact N-OG1 3.49Å
171I97.8Very high98.1Very high9 Ų940.6 Ų40.65%0.04624%0.235CC..THydrogen-bonded Turntrans-70.9-31.5-174.2-62.4171.2000111.4I123 R137 F151 D154 N155 I157I123-I171 HydrophobicContact CD1-CB 4.08Å; I123-I171 HydrophobicContact CD1-CD1 3.76Å; I123-I171 HydrophobicContact CD1-CG1 3.52Å; I123-I171 HydrophobicContact CD1-CG2 3.54Å; I123-I171 HydrophobicContact CG2-CG2 4.47Å; R137-I171 HydrophobicContact CB-CG2 4.46Å; R137-I171 WeakPolarHBondContact CG-O 3.28Å; R137-I171 PolarHBondContact NE-O 3.23Å; F151-I171 HydrophobicContact CD1-CD1 3.87Å; F151-I171 HydrophobicContact CE1-CD1 3.66Å; D154-I171 WeakPolarHBondContact O-CD1 3.37Å; N155-I171 WeakPolarHBondContact O-CB 3.38Å; N155-I171 WeakPolarHBondContact O-CG1 3.23Å; N155-I171 PolarHBondContact O-N 3.36Å; I157-I171 HydrophobicContact CB-CD1 4.14Å; I157-I171 HydrophobicContact CB-CG1 4.47Å; I157-I171 HydrophobicContact CG2-CD1 4.15Å; I157-I171 HydrophobicContact CG2-CG1 3.95Å
172E96.1Very high98Very high132 Ų13242.5 Ų42.562%0.61726%0.255SS*.THydrogen-bonded Turntrans-67.9-50.3-177.9-176.2173.5-179.500110.4R137 D170R137-E172 PolarHBondContact NH2-O 3.14Å; D170-E172 VanDerWaalsContact C-N 3.33Å; D170-E172 WeakPolarHBondContact OD1-CB 3.24Å; D170-E172 PolarHBondContact OD1-N 3.17Å
173T97.1Very high98Very high84 Ų8442.5 Ų42.552%0.51525%0.251SS..THydrogen-bonded Turntrans-80.8-23178.962.70000113D170 Q175D170-T173 WeakPolarHBondContact CB-OG1 3.38Å; D170-T173 VanDerWaalsContact CG-OG1 3.25Å; D170-T173 PolarHBondContact O-OG1 2.88Å; D170-T173 WeakPolarHBondContact OD1-CB 3.34Å; D170-T173 WeakPolarHBondContact OD1-CG2 3.33Å; D170-T173 PolarHBondContact OD1-N 3.33Å; D170-T173 PolarHBondContact OD1-OG1 2.86Å; T173-Q175 PolarHBondContact O-N 3.22Å; T173-Q175 PolarHBondContact OG1-N 3.12Å
174G96.6Very high98Very high14 Ų1447.2 Ų47.214%0.14428%0.281CS..THydrogen-bonded Turntrans7116-173.500000113.7D170D170-G174 VanDerWaalsContact O-CA 3.27Å; D170-G174 WeakPolarHBondContact O-CA 3.49Å; D170-G174 PolarHBondContact O-N 3.1Å
175Q97.3Very high98Very high131 Ų13145.4 Ų45.461%0.61227%0.273SS*.EExtended strand (participates in β ladder)trans-101.6150.2-176.6-64.6-63.5-37.700111.4D170 T173 T177D170-Q175 PolarHBondContact N-O 3.41Å; D170-Q175 PolarHBondContact O-N 2.87Å; T173-Q175 PolarHBondContact O-N 3.22Å; T173-Q175 PolarHBondContact OG1-N 3.12Å; Q175-T177 PolarHBondContact O-N 3.44Å
176Q97.9Very high98Very high61 Ų6146.9 Ų46.929%0.28528%0.279SS..EExtended strand (participates in β ladder)trans-74.8117171.1-175.5168.6-9.900109.5A167 L168 W169 T178 T179A167-Q176 HydrophobicContact CB-CG 4.01Å; L168-Q176 CarbonylContact O-C 3.56Å; W169-Q176 HydrophobicContact CD2-CB 4.37Å; W169-Q176 HydrophobicContact CE3-CB 3.97Å; W169-Q176 HydrophobicContact CH2-CB 4.1Å; W169-Q176 HydrophobicContact CZ2-CB 4.49Å; W169-Q176 HydrophobicContact CZ3-CB 3.83Å; Q176-T178 WeakPolarHBondContact CG-O 3.49Å; Q176-T178 PolarHBondContact NE2-O 3.13Å; Q176-T178 VanDerWaalsContact NE2-O 3.1Å; Q176-T179 VanDerWaalsContact NE2-CA 3.32Å; Q176-T179 VanDerWaalsContact NE2-CB 3.3Å; Q176-T179 PolarHBondContact NE2-OG1 2.83Å
177T97.7Very high98Very high77 Ų7746.9 Ų46.947%0.47228%0.279SS..EExtended strand (participates in β ladder)trans-80.4-35177.7-460000111.4L168 D170 Q175L168-T177 PolarHBondContact O-N 3.42Å; D170-T177 PolarHBondContact N-OG1 3.49Å; Q175-T177 PolarHBondContact O-N 3.44Å
178T98.4Very high98Very high32 Ų3249.1 Ų49.120%0.19629%0.29CS..EExtended strand (participates in β ladder)trans-149.7143.1-177.2-52.90000111A167 L168 Q176 F180A167-T178 WeakPolarHBondContact CA-O 3.17Å; L168-T178 PolarHBondContact N-O 2.87Å; L168-T178 PolarHBondContact O-N 2.73Å; Q176-T178 WeakPolarHBondContact CG-O 3.49Å; Q176-T178 PolarHBondContact NE2-O 3.13Å; Q176-T178 VanDerWaalsContact NE2-O 3.1Å; T178-F180 HydrophobicContact CG2-CD1 4.46Å; T178-F180 HydrophobicContact CG2-CE1 4.02Å; T178-F180 HydrophobicContact CG2-CE2 4.17Å; T178-F180 HydrophobicContact CG2-CZ 3.83Å
179T98.4Very high98Very high77 Ų7749.4 Ų49.447%0.47229%0.293SS..EExtended strand (participates in β ladder)trans-112126.7171.8-45.20000109.2T165 Q176T165-T179 HydrophobicContact CG2-CG2 4.42Å; Q176-T179 VanDerWaalsContact NE2-CA 3.32Å; Q176-T179 VanDerWaalsContact NE2-CB 3.3Å; Q176-T179 PolarHBondContact NE2-OG1 2.83Å
180F98.7Very high98Very high1 Ų149.3 Ų49.30%0.00429%0.293CS..EExtended strand (participates in β ladder)trans-103.593.9175.3-55.4-84.8000108.1C166 L168 T178 F199 W211C166-F180 HydrophobicContact CB-CB 3.98Å; C166-F180 HydrophobicContact CB-CD2 4.11Å; C166-F180 HydrophobicContact CB-CG 4.45Å; C166-F180 PolarHBondContact N-O 3.4Å; C166-F180 PolarHBondContact O-N 3.29Å; L168-F180 HydrophobicContact CB-CE2 3.86Å; L168-F180 HydrophobicContact CB-CZ 4.32Å; T178-F180 HydrophobicContact CG2-CD1 4.46Å; T178-F180 HydrophobicContact CG2-CE1 4.02Å; T178-F180 HydrophobicContact CG2-CE2 4.17Å; T178-F180 HydrophobicContact CG2-CZ 3.83Å; F180-F199 HydrophobicContact CB-CZ 4.25Å; F180-F199 HydrophobicContact CD1-CE1 4.01Å; F180-F199 HydrophobicContact CD1-CZ 4.05Å; F180-F199 AromaticContact CD2-CE1 3.89Å; F180-F199 HydrophobicContact CD2-CE1 3.89Å; F180-F199 AromaticContact CD2-CZ 3.65Å; F180-F199 HydrophobicContact CD2-CZ 3.65Å; F180-F199 AromaticContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CZ 4.28Å; 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 4.06Å; F180-F199 AromaticContact CG-CZ 3.72Å; F180-F199 HydrophobicContact CG-CZ 3.72Å; F180-F199 AromaticContact CZ-CE1 3.64Å; F180-F199 HydrophobicContact CZ-CE1 3.64Å; F180-F199 HydrophobicContact CZ-CZ 4.25Å; F180-W211 HydrophobicContact CB-CD2 3.96Å; F180-W211 HydrophobicContact CB-CE3 3.68Å; F180-W211 HydrophobicContact CB-CH2 4.24Å; F180-W211 HydrophobicContact CB-CZ2 4.49Å; F180-W211 HydrophobicContact CB-CZ3 3.82Å; F180-W211 HydrophobicContact CD1-CB 4.01Å; F180-W211 HydrophobicContact CD1-CD2 4.15Å; F180-W211 AromaticContact CD1-CE3 3.76Å; F180-W211 HydrophobicContact CD1-CE3 3.76Å; F180-W211 HydrophobicContact CD1-CG 4.28Å; F180-W211 HydrophobicContact CE1-CB 4.27Å; F180-W211 HydrophobicContact CG-CD2 4.38Å; F180-W211 HydrophobicContact CG-CE3 4.16Å
181A97.9Very high98Very high70 Ų7048.2 Ų48.258%0.57929%0.288SS*.EExtended strand (participates in β ladder)trans-104137.6178.800000110.3T165T165-A181 HydrophobicContact CG2-CB 4.48Å
182G97.3Very high98.1Very high40 Ų4049.2 Ų49.241%0.41229%0.294SS..  trans158.6-11177.700000115.4K209G182-K209 WeakPolarHBondContact O-CE 3.45Å; G182-K209 PolarHBondContact O-NZ 3.47Å
183H98.5Very high98.2Very high11 Ų1143.1 Ų43.15%0.05127%0.266CS..  trans-73.7154.2164-80.3-68.2000110.7V187 S201 A203 D205 W211H183-V187 HydrophobicContact CB-CG2 4.02Å; H183-S201 PolarHBondContact NE2-OG 2.92Å; H183-A203 HydrophobicContact CB-CB 4.32Å; H183-A203 VanDerWaalsContact ND1-CB 3.31Å; H183-A203 WeakPolarHBondContact ND1-CB 3.44Å; H183-D205 VanDerWaalsContact CA-OD2 3.32Å; H183-D205 WeakPolarHBondContact CA-OD2 3.39Å; H183-D205 WeakPolarHBondContact CB-OD2 3.47Å; H183-D205 IonicContact CE1-OD1 2.74Å; H183-D205 IonicContact CG-OD2 2.73Å; H183-D205 IonicContact ND1-OD1 3Å; H183-D205 PolarHBondContact ND1-OD1 3.22Å; H183-D205 IonicContact ND1-OD2 2.85Å; H183-D205 PolarHBondContact ND1-OD2 3.29Å; H183-W211 AromaticContact CD2-CZ2 3.97Å
184T98.2Very high98.1Very high126 Ų12643 Ų4377%0.77327%0.266SS*.SBendtrans-1134.2177.957.40000113D205T184-D205 PolarHBondContact N-OD2 3.09Å; T184-D205 VanDerWaalsContact OG1-CB 3.28Å; T184-D205 WeakPolarHBondContact OG1-CB 3.31Å
185G98.4Very high98.1Very high11 Ų1146.4 Ų46.411%0.11328%0.281CS..SBendtrans-143.9173.9174.700000110.5V187G185-V187 PolarHBondContact O-N 3.22Å
186D98.8Very high98.1Very high56 Ų5643.1 Ų43.130%0.29927%0.27SS..  trans-54.1128.4-178.3-62.217.1000110.7Y145 M188 A203 C204Y145-D186 WeakPolarHBondContact CE1-OD2 3.31Å; Y145-D186 VanDerWaalsContact OH-CB 3.28Å; Y145-D186 WeakPolarHBondContact OH-CB 3.39Å; Y145-D186 PolarHBondContact OH-OD2 2.87Å; D186-M188 HydrophobicContact CB-SD 4.43Å; D186-M188 PolarHBondContact O-N 2.74Å; D186-A203 CarbonylContact O-C 3.51Å; D186-A203 WeakPolarHBondContact O-CA 3.15Å; D186-A203 VanDerWaalsContact O-CB 3.27Å; D186-A203 WeakPolarHBondContact O-CB 3.31Å; D186-C204 HydrophobicContact CB-CB 4.39Å; D186-C204 PolarHBondContact O-N 3.06Å
187V98.8Very high98Very high0 Ų049 Ų490%029%0.29CS..EExtended strand (participates in β ladder)trans-82.8121176-171.10000107.5S147 S161 H183 G185 A203S147-V187 WeakPolarHBondContact CB-O 3.18Å; S147-V187 PolarHBondContact OG-O 2.81Å; S161-V187 PolarHBondContact O-N 3.46Å; S161-V187 VanDerWaalsContact O-N 3.17Å; H183-V187 HydrophobicContact CB-CG2 4.02Å; G185-V187 PolarHBondContact O-N 3.22Å; V187-A203 HydrophobicContact CG2-CB 4.4Å
188M98.8Very high98Very high47 Ų4746.5 Ų46.523%0.23228%0.275CS..EExtended strand (participates in β ladder)trans-96.9-33.9-171.4-66.2-59.5-73.300113S147 D186 G202 I229S147-M188 WeakPolarHBondContact CB-O 3.48Å; D186-M188 HydrophobicContact CB-SD 4.43Å; D186-M188 PolarHBondContact O-N 2.74Å; M188-G202 PolarHBondContact N-O 2.88Å; M188-I229 WeakPolarHBondContact CB-O 3.34Å
189S98.4Very high98Very high12 Ų1245 Ų458%0.08427%0.266CS..EExtended strand (participates in β ladder)trans-151.8158.5-177.8610000112.7S201 G202 N230 A231 I232S189-S201 CarbonylContact O-C 3.55Å; S189-S201 VanDerWaalsContact O-CA 3.28Å; S189-S201 WeakPolarHBondContact O-CA 3.35Å; S189-G202 PolarHBondContact N-O 2.69Å; S189-G202 PolarHBondContact O-N 3.17Å; S189-N230 VanDerWaalsContact CB-O 3.31Å; S189-N230 WeakPolarHBondContact CB-O 3.33Å; S189-N230 PolarHBondContact OG-O 3.19Å; S189-A231 VanDerWaalsContact OG-C 3.31Å; S189-A231 VanDerWaalsContact OG-CA 3.25Å; S189-A231 WeakPolarHBondContact OG-CA 3.28Å; S189-I232 WeakPolarHBondContact OG-CG2 3.47Å; S189-I232 PolarHBondContact OG-N 3.3Å
190L98.8Very high98.1Very high3 Ų341.3 Ų41.32%0.01624%0.243CC..EExtended strand (participates in β ladder)trans-141.3153.9172.971.188.2000111.1C148 R150 V158 F199 V200C148-L190 HydrophobicContact CB-CD2 4.36Å; C148-L190 HydrophobicContact CB-CG 4.12Å; R150-L190 HydrophobicContact CB-CD1 3.8Å; R150-L190 HydrophobicContact CG-CD1 3.57Å; V158-L190 HydrophobicContact CG1-CD1 4.43Å; V158-L190 HydrophobicContact CG1-CD2 3.88Å; L190-F199 HydrophobicContact CB-CD2 4.32Å; L190-V200 CarbonylContact C-O 3.58Å; L190-V200 WeakPolarHBondContact CA-O 3.44Å
191S98.8Very high98.1Very high19 Ų1941.2 Ų41.213%0.13324%0.243CC..EExtended strand (participates in β ladder)trans-137.7132.5174.1-171.70000109.2F199 V200 F234S191-F199 VanDerWaalsContact O-CA 3.31Å; S191-F199 WeakPolarHBondContact O-CA 3.36Å; S191-F199 VanDerWaalsContact O-CB 3.32Å; S191-F199 WeakPolarHBondContact O-CB 3.47Å; S191-V200 PolarHBondContact N-O 3.47Å; S191-V200 PolarHBondContact O-N 2.86Å; S191-F234 WeakPolarHBondContact O-CD2 3.26Å; S191-F234 WeakPolarHBondContact O-CE2 3.44Å; S191-F234 PolarHBondContact OG-N 3.13Å
192L98.8Very high98.1Very high30 Ų3037.9 Ų37.916%0.15722%0.215CC..EExtended strand (participates in β ladder)trans-79.6145175.3-62.2178000110.3R150 F151 L152 V158 F199 F234R150-L192 HydrophobicContact CB-CD1 3.73Å; R150-L192 HydrophobicContact CB-CD2 4.5Å; R150-L192 HydrophobicContact CB-CG 3.83Å; R150-L192 HydrophobicContact CG-CG 4.46Å; F151-L192 VanDerWaalsContact O-CD1 3.23Å; F151-L192 WeakPolarHBondContact O-CD1 3.22Å; L152-L192 HydrophobicContact CD1-CD1 3.82Å; L152-L192 HydrophobicContact CD1-CD2 3.79Å; L152-L192 HydrophobicContact CD1-CG 4.49Å; L152-L192 HydrophobicContact CG-CD1 4.24Å; V158-L192 HydrophobicContact CG2-CD2 4.45Å; L192-F199 HydrophobicContact CD2-CB 3.8Å; L192-F234 WeakPolarHBondContact O-CD2 3.18Å
193S97.9Very high98.2Very high4 Ų436 Ų363%0.02820%0.196CC..  trans-64.1154169.364.50000110.4D195 T196 R197 S198 F234S193-D195 WeakPolarHBondContact CB-OD1 3.42Å; S193-D195 PolarHBondContact O-N 3Å; S193-D195 VanDerWaalsContact O-N 3.12Å; S193-D195 PolarHBondContact OG-OD1 2.89Å; S193-T196 WeakPolarHBondContact O-CA 3.33Å; S193-T196 PolarHBondContact O-N 2.82Å; S193-T196 PolarHBondContact OG-N 2.86Å; S193-R197 PolarHBondContact OG-N 2.91Å; S193-S198 WeakPolarHBondContact CB-O 3.25Å; S193-S198 WeakPolarHBondContact CB-OG 3.42Å; S193-S198 PolarHBondContact N-O 2.91Å; S193-S198 PolarHBondContact OG-N 2.7Å; S193-S198 VanDerWaalsContact OG-N 3.17Å; S193-S198 PolarHBondContact OG-O 2.84Å; S193-S198 PolarHBondContact OG-OG 3.14Å; S193-F234 VanDerWaalsContact N-CE2 3.27Å
194P96.8Very high98.2Very high80 Ų8037.1 Ų37.152%0.51920%0.204SC..THydrogen-bonded Turntrans-57.8-26.4177.2-26.635.2000114.5P236P194-P236 WeakPolarHBondContact CG-O 3.47Å
195D95.8Very high98.2Very high86 Ų8632.8 Ų32.846%0.4618%0.177SC..THydrogen-bonded Turntrans-93.72.2176.672.4-10.4000114S193 R197S193-D195 WeakPolarHBondContact CB-OD1 3.42Å; S193-D195 PolarHBondContact O-N 3Å; S193-D195 VanDerWaalsContact O-N 3.12Å; S193-D195 PolarHBondContact OG-OD1 2.89Å; D195-R197 HydrophobicContact CB-CG 4.43Å; D195-R197 WeakPolarHBondContact O-CG 3.37Å; D195-R197 PolarHBondContact O-N 2.78Å; D195-R197 PolarHBondContact OD1-N 2.92Å; D195-R197 WeakPolarHBondContact OD2-CD 3.33Å
196T96.4Very high98.2Very high62 Ų6233.2 Ų33.238%0.3818%0.179SC..SBendtrans54.113.9-178.566.10000116.1S193S193-T196 WeakPolarHBondContact O-CA 3.33Å; S193-T196 PolarHBondContact O-N 2.82Å; S193-T196 PolarHBondContact OG-N 2.86Å
197R96.6Very high98.2Very high186 Ų18631 Ų3170%0.70217%0.167SC*.SBendtrans-81.8-25.1178.6-64.3-174179.3-161.2-0.7113.1S193 D195 V213S193-R197 PolarHBondContact OG-N 2.91Å; D195-R197 HydrophobicContact CB-CG 4.43Å; D195-R197 WeakPolarHBondContact O-CG 3.37Å; D195-R197 PolarHBondContact O-N 2.78Å; D195-R197 PolarHBondContact OD1-N 2.92Å; D195-R197 WeakPolarHBondContact OD2-CD 3.33Å; R197-V213 WeakPolarHBondContact O-CB 3.38Å; R197-V213 PolarHBondContact O-N 3.4Å
198S98.1Very high98.2Very high23 Ų2331 Ų3116%0.16117%0.167CC..EExtended strand (participates in β ladder)trans-135165.8179.261.50000110.4S193 W211S193-S198 WeakPolarHBondContact CB-O 3.25Å; S193-S198 WeakPolarHBondContact CB-OG 3.42Å; S193-S198 PolarHBondContact N-O 2.91Å; S193-S198 PolarHBondContact OG-N 2.7Å; S193-S198 VanDerWaalsContact OG-N 3.17Å; S193-S198 PolarHBondContact OG-O 2.84Å; S193-S198 PolarHBondContact OG-OG 3.14Å; S198-W211 CarbonylContact C-O 3.53Å; S198-W211 WeakPolarHBondContact CA-O 3.49Å; S198-W211 WeakPolarHBondContact CB-O 3.27Å
199F98.8Very high98.2Very high0 Ų029.9 Ų29.90%016%0.161CC..EExtended strand (participates in β ladder)trans-142.7157.4168.672.3-86000109.8V158 C166 F180 L190 S191 L192 W211 V213V158-F199 HydrophobicContact CG1-CD1 4.41Å; V158-F199 HydrophobicContact CG1-CD2 4.41Å; V158-F199 HydrophobicContact CG1-CE1 4.21Å; V158-F199 HydrophobicContact CG1-CE2 4.21Å; V158-F199 HydrophobicContact CG1-CZ 4.12Å; C166-F199 HydrophobicContact CB-CE2 4Å; C166-F199 HydrophobicContact CB-CZ 3.95Å; F180-F199 HydrophobicContact CB-CZ 4.25Å; F180-F199 HydrophobicContact CD1-CE1 4.01Å; F180-F199 HydrophobicContact CD1-CZ 4.05Å; F180-F199 AromaticContact CD2-CE1 3.89Å; F180-F199 HydrophobicContact CD2-CE1 3.89Å; F180-F199 AromaticContact CD2-CZ 3.65Å; F180-F199 HydrophobicContact CD2-CZ 3.65Å; F180-F199 AromaticContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CE1 3.77Å; F180-F199 HydrophobicContact CE1-CZ 4.28Å; 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 4.06Å; F180-F199 AromaticContact CG-CZ 3.72Å; F180-F199 HydrophobicContact CG-CZ 3.72Å; F180-F199 AromaticContact CZ-CE1 3.64Å; F180-F199 HydrophobicContact CZ-CE1 3.64Å; F180-F199 HydrophobicContact CZ-CZ 4.25Å; L190-F199 HydrophobicContact CB-CD2 4.32Å; S191-F199 VanDerWaalsContact O-CA 3.31Å; S191-F199 WeakPolarHBondContact O-CA 3.36Å; S191-F199 VanDerWaalsContact O-CB 3.32Å; S191-F199 WeakPolarHBondContact O-CB 3.47Å; L192-F199 HydrophobicContact CD2-CB 3.8Å; F199-W211 HydrophobicContact CD1-CB 3.8Å; F199-W211 HydrophobicContact CD2-CB 4.45Å; F199-W211 AromaticContact CD2-CD1 3.75Å; F199-W211 HydrophobicContact CD2-CG 4.4Å; F199-W211 HydrophobicContact CE1-CB 3.37Å; F199-W211 AromaticContact CE1-CG 3.91Å; F199-W211 HydrophobicContact CE1-CG 3.91Å; F199-W211 HydrophobicContact CE2-CB 4.08Å; F199-W211 AromaticContact CE2-CD1 3.24Å; F199-W211 AromaticContact CE2-CG 3.77Å; F199-W211 HydrophobicContact CE2-CG 3.77Å; F199-W211 AromaticContact CE2-NE1 3.89Å; F199-W211 HydrophobicContact CG-CB 4.32Å; F199-W211 HydrophobicContact CZ-CB 3.52Å; F199-W211 AromaticContact CZ-CD1 3.49Å; F199-W211 VanDerWaalsContact CZ-CD1 3.49Å; F199-W211 HydrophobicContact CZ-CD2 4.31Å; F199-W211 AromaticContact CZ-CG 3.49Å; F199-W211 HydrophobicContact CZ-CG 3.49Å; F199-W211 VanDerWaalsContact CZ-CG 3.49Å; F199-W211 PolarHBondContact N-O 2.91Å; F199-W211 PolarHBondContact O-N 2.81Å; F199-V213 HydrophobicContact CD1-CG2 3.85Å; F199-V213 HydrophobicContact CE1-CG2 4.47Å
200V98.9Very high98.2Very high0 Ų029.9 Ų29.90%016%0.161CC..EExtended strand (participates in β ladder)trans-110.4144.8170.5-67.50000109.9L190 S191 K209 L210 I232 F234 F241L190-V200 CarbonylContact C-O 3.58Å; L190-V200 WeakPolarHBondContact CA-O 3.44Å; S191-V200 PolarHBondContact N-O 3.47Å; S191-V200 PolarHBondContact O-N 2.86Å; V200-K209 CarbonylContact C-O 3.58Å; V200-K209 WeakPolarHBondContact CA-O 3.26Å; V200-L210 HydrophobicContact CG1-CB 4.31Å; V200-L210 HydrophobicContact CG1-CD1 3.7Å; V200-I232 HydrophobicContact CB-CD1 3.6Å; V200-I232 HydrophobicContact CB-CG1 4.37Å; V200-I232 HydrophobicContact CG2-CD1 3.4Å; V200-I232 HydrophobicContact CG2-CG1 3.6Å; V200-I232 HydrophobicContact CG2-CG2 4.33Å; V200-F234 HydrophobicContact CB-CE2 4.16Å; V200-F234 HydrophobicContact CB-CZ 4.4Å; V200-F234 HydrophobicContact CG1-CE1 4.33Å; V200-F234 HydrophobicContact CG1-CE2 3.91Å; V200-F234 HydrophobicContact CG1-CZ 3.65Å; V200-F234 HydrophobicContact CG2-CD2 3.84Å; V200-F234 HydrophobicContact CG2-CE2 3.6Å; V200-F234 HydrophobicContact CG2-CZ 4.17Å; V200-F241 HydrophobicContact CG1-CD1 3.97Å; V200-F241 HydrophobicContact CG1-CE1 4.16Å; V200-F241 HydrophobicContact CG1-CG 4.28Å; V200-F241 HydrophobicContact CG2-CB 4.31Å; V200-F241 HydrophobicContact CG2-CD2 4.48Å; V200-F241 HydrophobicContact CG2-CG 4.3Å
201S98.9Very high98.2Very high0 Ų030 Ų300%016%0.161CC..EExtended strand (participates in β ladder)trans-125143.7172.458.20000111H183 S189 A208 K209 W211H183-S201 PolarHBondContact NE2-OG 2.92Å; S189-S201 CarbonylContact O-C 3.55Å; S189-S201 VanDerWaalsContact O-CA 3.28Å; S189-S201 WeakPolarHBondContact O-CA 3.35Å; S201-A208 CarbonylContact O-C 3.54Å; S201-A208 WeakPolarHBondContact O-CA 3.46Å; S201-K209 PolarHBondContact N-O 3.34Å; S201-K209 PolarHBondContact O-N 3.24Å; S201-W211 PolarHBondContact OG-NE1 2.94Å
202G98.8Very high98.2Very high0 Ų030.5 Ų30.50%016%0.162CC..EExtended strand (participates in β ladder)trans-115.814117200000110.7M188 S189 I229M188-G202 PolarHBondContact N-O 2.88Å; S189-G202 PolarHBondContact N-O 2.69Å; S189-G202 PolarHBondContact O-N 3.17Å; G202-I229 CarbonylContact C-O 3.55Å
203A98.8Very high98.2Very high0 Ų029.8 Ų29.80%016%0.159CC..EExtended strand (participates in β ladder)trans-137.7171.3-172.200000113.5H183 D186 V187 D205 A206 S207 I229H183-A203 HydrophobicContact CB-CB 4.32Å; H183-A203 VanDerWaalsContact ND1-CB 3.31Å; H183-A203 WeakPolarHBondContact ND1-CB 3.44Å; D186-A203 CarbonylContact O-C 3.51Å; D186-A203 WeakPolarHBondContact O-CA 3.15Å; D186-A203 VanDerWaalsContact O-CB 3.27Å; D186-A203 WeakPolarHBondContact O-CB 3.31Å; V187-A203 HydrophobicContact CG2-CB 4.4Å; A203-D205 PolarHBondContact O-N 2.82Å; A203-A206 PolarHBondContact O-N 2.83Å; A203-S207 PolarHBondContact N-O 3.16Å; A203-I229 PolarHBondContact O-N 3.12Å
204C98.8Very high98.1Very high35 Ų3540.7 Ų40.724%0.23620%0.199CC..THydrogen-bonded Turntrans-71.60.7173.4-63.20000113.9D186 A206 D228D186-C204 HydrophobicContact CB-CB 4.39Å; D186-C204 PolarHBondContact O-N 3.06Å; C204-A206 PolarHBondContact O-N 3.39Å; C204-D228 WeakPolarHBondContact CA-OD1 3.49Å; C204-D228 HydrophobicContact CB-CB 4.34Å; C204-D228 VanDerWaalsContact SG-CG 3.51Å; C204-D228 PolarHBondContact SG-OD2 3.4Å
205D98.4Very high98.1Very high35 Ų3541.8 Ų41.819%0.18720%0.198CC..THydrogen-bonded Turntrans-86.613.1169.463.220.3000113.1H183 T184 A203 S207H183-D205 VanDerWaalsContact CA-OD2 3.32Å; H183-D205 WeakPolarHBondContact CA-OD2 3.39Å; H183-D205 WeakPolarHBondContact CB-OD2 3.47Å; H183-D205 IonicContact CE1-OD1 2.74Å; H183-D205 IonicContact CG-OD2 2.73Å; H183-D205 IonicContact ND1-OD1 3Å; H183-D205 PolarHBondContact ND1-OD1 3.22Å; H183-D205 IonicContact ND1-OD2 2.85Å; H183-D205 PolarHBondContact ND1-OD2 3.29Å; T184-D205 PolarHBondContact N-OD2 3.09Å; T184-D205 VanDerWaalsContact OG1-CB 3.28Å; T184-D205 WeakPolarHBondContact OG1-CB 3.31Å; A203-D205 PolarHBondContact O-N 2.82Å; D205-S207 VanDerWaalsContact CG-OG 3.27Å; D205-S207 PolarHBondContact O-N 3.16Å; D205-S207 VanDerWaalsContact O-N 3.09Å; D205-S207 WeakPolarHBondContact OD1-CA 3.41Å; D205-S207 VanDerWaalsContact OD1-CB 3.29Å; D205-S207 WeakPolarHBondContact OD1-CB 3.37Å; D205-S207 PolarHBondContact OD1-N 2.91Å; D205-S207 PolarHBondContact OD1-OG 2.88Å; D205-S207 PolarHBondContact OD2-OG 3.01Å
206A98.5Very high98.1Very high20 Ų2038.6 Ų38.617%0.16519%0.185CC..SBendtrans5619.1-175.700000114.3A203 C204 H225 S227A203-A206 PolarHBondContact O-N 2.83Å; C204-A206 PolarHBondContact O-N 3.39Å; A206-H225 HydrophobicContact CB-CB 4.34Å; A206-S227 WeakPolarHBondContact CA-O 3.31Å; A206-S227 VanDerWaalsContact CB-O 3.26Å; A206-S227 WeakPolarHBondContact CB-O 3.47Å
207S98.6Very high98Very high8 Ų841.3 Ų41.36%0.05619%0.194CC..EExtended strand (participates in β ladder)trans-116.4148.3178.283.30000112.2A203 D205 F222 I229A203-S207 PolarHBondContact N-O 3.16Å; D205-S207 VanDerWaalsContact CG-OG 3.27Å; D205-S207 PolarHBondContact O-N 3.16Å; D205-S207 VanDerWaalsContact O-N 3.09Å; D205-S207 WeakPolarHBondContact OD1-CA 3.41Å; D205-S207 VanDerWaalsContact OD1-CB 3.29Å; D205-S207 WeakPolarHBondContact OD1-CB 3.37Å; D205-S207 PolarHBondContact OD1-N 2.91Å; D205-S207 PolarHBondContact OD1-OG 2.88Å; D205-S207 PolarHBondContact OD2-OG 3.01Å; S207-F222 WeakPolarHBondContact CA-O 3.47Å; S207-I229 VanDerWaalsContact C-CD1 3.49Å
208A98.9Very high98.1Very high0 Ų034.7 Ų34.70%018%0.176CC..EExtended strand (participates in β ladder)trans-108141.316600000109.7S201 T221 F222 I229 I232 F241 T243S201-A208 CarbonylContact O-C 3.54Å; S201-A208 WeakPolarHBondContact O-CA 3.46Å; A208-T221 CarbonylContact O-C 3.51Å; A208-T221 WeakPolarHBondContact O-CA 3.39Å; A208-F222 HydrophobicContact CB-CB 4.32Å; A208-F222 PolarHBondContact N-O 3.03Å; A208-F222 PolarHBondContact O-N 3.18Å; A208-I229 HydrophobicContact CB-CD1 4.14Å; A208-I232 HydrophobicContact CB-CD1 3.91Å; A208-F241 HydrophobicContact CB-CE2 3.8Å; A208-F241 HydrophobicContact CB-CZ 4.08Å; A208-T243 HydrophobicContact CB-CG2 4.25Å
209K98.9Very high98.1Very high24 Ų2439.5 Ų39.510%0.10419%0.191CC..EExtended strand (participates in β ladder)trans-123.8138.7-179.6-69.5179-171.6-82.60111.1G182 V200 S201 W211 Q220 T221G182-K209 WeakPolarHBondContact O-CE 3.45Å; G182-K209 PolarHBondContact O-NZ 3.47Å; V200-K209 CarbonylContact C-O 3.58Å; V200-K209 WeakPolarHBondContact CA-O 3.26Å; S201-K209 PolarHBondContact N-O 3.34Å; S201-K209 PolarHBondContact O-N 3.24Å; K209-W211 HydrophobicContact CB-CZ2 3.78Å; K209-W211 HydrophobicContact CD-CH2 4.08Å; K209-W211 HydrophobicContact CD-CZ2 3.56Å; K209-W211 HydrophobicContact CG-CZ2 4.3Å; K209-Q220 WeakPolarHBondContact CA-O 3.32Å; K209-T221 HydrophobicContact CG-CG2 4.09Å; K209-T221 PolarHBondContact NZ-OG1 3.36Å
210L98.9Very high98.1Very high13 Ų1341.8 Ų41.87%0.06820%0.202CC..EExtended strand (participates in β ladder)trans-96.8128171.1177.772.8000109.3V200 C218 R219 Q220 F222 F234 L255V200-L210 HydrophobicContact CG1-CB 4.31Å; V200-L210 HydrophobicContact CG1-CD1 3.7Å; L210-C218 CarbonylContact O-C 3.52Å; L210-C218 WeakPolarHBondContact O-CA 3.39Å; L210-R219 HydrophobicContact CD2-CB 4.06Å; L210-R219 HydrophobicContact CG-CB 4.36Å; L210-R219 PolarHBondContact O-N 3.34Å; L210-Q220 HydrophobicContact CB-CB 4.23Å; L210-Q220 PolarHBondContact N-O 3.04Å; L210-F222 HydrophobicContact CB-CE2 4.12Å; L210-F234 HydrophobicContact CD1-CZ 4.14Å; L210-L255 HydrophobicContact CD1-CD1 4.3Å; L210-L255 HydrophobicContact CD1-CD2 4.33Å; L210-L255 HydrophobicContact CD2-CD1 4.15Å; L210-L255 HydrophobicContact CD2-CD2 4.09Å
211W98.8Very high98.1Very high4 Ų443.8 Ų43.82%0.01521%0.214CC..EExtended strand (participates in β ladder)trans-119.2138.6-178-53.692.5000110.9F180 H183 S198 F199 S201 K209 C218F180-W211 HydrophobicContact CB-CD2 3.96Å; F180-W211 HydrophobicContact CB-CE3 3.68Å; F180-W211 HydrophobicContact CB-CH2 4.24Å; F180-W211 HydrophobicContact CB-CZ2 4.49Å; F180-W211 HydrophobicContact CB-CZ3 3.82Å; F180-W211 HydrophobicContact CD1-CB 4.01Å; F180-W211 HydrophobicContact CD1-CD2 4.15Å; F180-W211 AromaticContact CD1-CE3 3.76Å; F180-W211 HydrophobicContact CD1-CE3 3.76Å; F180-W211 HydrophobicContact CD1-CG 4.28Å; F180-W211 HydrophobicContact CE1-CB 4.27Å; F180-W211 HydrophobicContact CG-CD2 4.38Å; F180-W211 HydrophobicContact CG-CE3 4.16Å; H183-W211 AromaticContact CD2-CZ2 3.97Å; S198-W211 CarbonylContact C-O 3.53Å; S198-W211 WeakPolarHBondContact CA-O 3.49Å; S198-W211 WeakPolarHBondContact CB-O 3.27Å; F199-W211 HydrophobicContact CD1-CB 3.8Å; F199-W211 HydrophobicContact CD2-CB 4.45Å; F199-W211 AromaticContact CD2-CD1 3.75Å; F199-W211 HydrophobicContact CD2-CG 4.4Å; F199-W211 HydrophobicContact CE1-CB 3.37Å; F199-W211 AromaticContact CE1-CG 3.91Å; F199-W211 HydrophobicContact CE1-CG 3.91Å; F199-W211 HydrophobicContact CE2-CB 4.08Å; F199-W211 AromaticContact CE2-CD1 3.24Å; F199-W211 AromaticContact CE2-CG 3.77Å; F199-W211 HydrophobicContact CE2-CG 3.77Å; F199-W211 AromaticContact CE2-NE1 3.89Å; F199-W211 HydrophobicContact CG-CB 4.32Å; F199-W211 HydrophobicContact CZ-CB 3.52Å; F199-W211 AromaticContact CZ-CD1 3.49Å; F199-W211 VanDerWaalsContact CZ-CD1 3.49Å; F199-W211 HydrophobicContact CZ-CD2 4.31Å; F199-W211 AromaticContact CZ-CG 3.49Å; F199-W211 HydrophobicContact CZ-CG 3.49Å; F199-W211 VanDerWaalsContact CZ-CG 3.49Å; F199-W211 PolarHBondContact N-O 2.91Å; F199-W211 PolarHBondContact O-N 2.81Å; S201-W211 PolarHBondContact OG-NE1 2.94Å; K209-W211 HydrophobicContact CB-CZ2 3.78Å; K209-W211 HydrophobicContact CD-CH2 4.08Å; K209-W211 HydrophobicContact CD-CZ2 3.56Å; K209-W211 HydrophobicContact CG-CZ2 4.3Å; W211-C218 HydrophobicContact CD2-CB 4.34Å; W211-C218 HydrophobicContact CE3-CB 3.66Å; W211-C218 HydrophobicContact CH2-CB 3.99Å; W211-C218 HydrophobicContact CZ3-CB 3.48Å; W211-C218 VanDerWaalsContact CZ3-CB 3.48Å
212D98.4Very high98.1Very high31 Ų3143.9 Ų43.917%0.16621%0.214CC..EExtended strand (participates in β ladder)trans-88.1118.3168.9-171.1-57.6000109.2R214 E215 G216 M217 R219D212-R214 VanDerWaalsContact C-N 3.27Å; D212-R214 PolarHBondContact O-N 3.37Å; D212-R214 PolarHBondContact OD1-N 2.8Å; D212-E215 HydrophobicContact CB-CB 4.14Å; D212-E215 PolarHBondContact OD1-N 3.04Å; D212-G216 PolarHBondContact O-N 3.26Å; D212-M217 PolarHBondContact N-O 3.18Å; D212-R219 HydrophobicContact CB-CG 4.17Å; D212-R219 IonicContact OD2-CZ 3.45Å; D212-R219 IonicContact OD2-NE 3.58Å; D212-R219 PolarHBondContact OD2-NE 3.07Å; D212-R219 IonicContact OD2-NH2 3.63Å; D212-R219 PolarHBondContact OD2-NH2 2.64Å
213V97.3Very high98.1Very high14 Ų1447.8 Ų47.89%0.08524%0.238CC..THydrogen-bonded Turntrans-62.6-37.7-175.3172.70000111.2L152 L168 R197 F199L152-V213 HydrophobicContact CD2-CG1 3.78Å; L168-V213 HydrophobicContact CD1-CG1 4.47Å; L168-V213 HydrophobicContact CD2-CG1 3.98Å; R197-V213 WeakPolarHBondContact O-CB 3.38Å; R197-V213 PolarHBondContact O-N 3.4Å; F199-V213 HydrophobicContact CD1-CG2 3.85Å; F199-V213 HydrophobicContact CE1-CG2 4.47Å
214R96.4Very high98Very high234 Ų23449.2 Ų49.288%0.88325%0.253SS*.THydrogen-bonded Turntrans-81.4-41.8-173.7-177.5-179.7178.8-175.7-0.1111.8D212D212-R214 VanDerWaalsContact C-N 3.27Å; D212-R214 PolarHBondContact O-N 3.37Å; D212-R214 PolarHBondContact OD1-N 2.8Å
215E96.6Very high98Very high103 Ų10348.3 Ų48.348%0.48125%0.245SC..THydrogen-bonded Turntrans-81.5-19.6-179.6-69.9-174.4-160.300113D212 M217 R219D212-E215 HydrophobicContact CB-CB 4.14Å; D212-E215 PolarHBondContact OD1-N 3.04Å; E215-M217 VanDerWaalsContact C-N 3.27Å; E215-M217 PolarHBondContact O-N 2.64Å; E215-R219 IonicContact OE1-CZ 2.7Å; E215-R219 IonicContact OE1-NH1 3.76Å; E215-R219 IonicContact OE1-NH2 3.81Å; E215-R219 PolarHBondContact OE1-NH2 2.93Å; E215-R219 IonicContact OE2-CZ 3.57Å; E215-R219 IonicContact OE2-NH1 2.72Å; E215-R219 PolarHBondContact OE2-NH1 3.42Å; E215-R219 IonicContact OE2-NH2 3.49Å; E215-R219 PolarHBondContact OE2-NH2 2.96Å
216G96Very high97.9Very high18 Ų1854.8 Ų54.819%0.18628%0.275CS..THydrogen-bonded Turntrans74.217.3-179.800000113.8D212D212-G216 PolarHBondContact O-N 3.26Å
217M95.5Very high97.9Very high119 Ų11955.9 Ų55.959%0.58628%0.281SS*.EExtended strand (participates in β ladder)trans-119.9147.1-171-66.4-171.2-176.400112.9D212 E215 R219D212-M217 PolarHBondContact N-O 3.18Å; E215-M217 VanDerWaalsContact C-N 3.27Å; E215-M217 PolarHBondContact O-N 2.64Å; M217-R219 PolarHBondContact O-N 3.41Å
218C98.3Very high97.9Very high48 Ų4858 Ų5832%0.32429%0.292SS..EExtended strand (participates in β ladder)trans-71.3122.9168.2-177.20000109.3L210 W211 Q220L210-C218 CarbonylContact O-C 3.52Å; L210-C218 WeakPolarHBondContact O-CA 3.39Å; W211-C218 HydrophobicContact CD2-CB 4.34Å; W211-C218 HydrophobicContact CE3-CB 3.66Å; W211-C218 HydrophobicContact CH2-CB 3.99Å; W211-C218 HydrophobicContact CZ3-CB 3.48Å; W211-C218 VanDerWaalsContact CZ3-CB 3.48Å; C218-Q220 PolarHBondContact SG-O 3.2Å; C218-Q220 VanDerWaalsContact SG-O 3.33Å
219R98.3Very high97.9Very high124 Ų12458.1 Ų58.147%0.46829%0.292SS..EExtended strand (participates in β ladder)trans-87.8-42.7175.7-64.3-63.4-160.1-173.94.5112.1L210 D212 E215 M217L210-R219 HydrophobicContact CD2-CB 4.06Å; L210-R219 HydrophobicContact CG-CB 4.36Å; L210-R219 PolarHBondContact O-N 3.34Å; D212-R219 HydrophobicContact CB-CG 4.17Å; D212-R219 IonicContact OD2-CZ 3.45Å; D212-R219 IonicContact OD2-NE 3.58Å; D212-R219 PolarHBondContact OD2-NE 3.07Å; D212-R219 IonicContact OD2-NH2 3.63Å; D212-R219 PolarHBondContact OD2-NH2 2.64Å; E215-R219 IonicContact OE1-CZ 2.7Å; E215-R219 IonicContact OE1-NH1 3.76Å; E215-R219 IonicContact OE1-NH2 3.81Å; E215-R219 PolarHBondContact OE1-NH2 2.93Å; E215-R219 IonicContact OE2-CZ 3.57Å; E215-R219 IonicContact OE2-NH1 2.72Å; E215-R219 PolarHBondContact OE2-NH1 3.42Å; E215-R219 IonicContact OE2-NH2 3.49Å; E215-R219 PolarHBondContact OE2-NH2 2.96Å; M217-R219 PolarHBondContact O-N 3.41Å
220Q98.6Very high97.9Very high48 Ų4858.2 Ų58.222%0.22429%0.294CS..EExtended strand (participates in β ladder)trans-145.5149.1-173.6-69.3174.9-53.200110.9K209 L210 C218 F222 L255 D258K209-Q220 WeakPolarHBondContact CA-O 3.32Å; L210-Q220 HydrophobicContact CB-CB 4.23Å; L210-Q220 PolarHBondContact N-O 3.04Å; C218-Q220 PolarHBondContact SG-O 3.2Å; C218-Q220 VanDerWaalsContact SG-O 3.33Å; Q220-F222 HydrophobicContact CB-CD2 4.44Å; Q220-F222 HydrophobicContact CB-CE2 3.65Å; Q220-F222 HydrophobicContact CB-CZ 3.87Å; Q220-L255 PolarHBondContact NE2-O 2.81Å; Q220-L255 PolarHBondContact OE1-O 3.36Å; Q220-D258 PolarHBondContact NE2-OD1 2.95Å; Q220-D258 VanDerWaalsContact NE2-OD1 3.14Å
221T98.6Very high97.9Very high42 Ų4257.9 Ų57.926%0.25829%0.293SS..EExtended strand (participates in β ladder)trans-124.7118.1171.2-61.50000109.1R22 A208 K209 T223R22-T221 PolarHBondContact NH2-O 3.44Å; A208-T221 CarbonylContact O-C 3.51Å; A208-T221 WeakPolarHBondContact O-CA 3.39Å; K209-T221 HydrophobicContact CG-CG2 4.09Å; K209-T221 PolarHBondContact NZ-OG1 3.36Å; T221-T223 HydrophobicContact CG2-CG2 4.46Å
222F98.8Very high97.9Very high2 Ų258.4 Ų58.41%0.00930%0.296CS..EExtended strand (participates in β ladder)trans-96.3127.3179.6-57.4-93.6000109S207 A208 L210 Q220 F241 F253 L255S207-F222 WeakPolarHBondContact CA-O 3.47Å; A208-F222 HydrophobicContact CB-CB 4.32Å; A208-F222 PolarHBondContact N-O 3.03Å; A208-F222 PolarHBondContact O-N 3.18Å; L210-F222 HydrophobicContact CB-CE2 4.12Å; Q220-F222 HydrophobicContact CB-CD2 4.44Å; Q220-F222 HydrophobicContact CB-CE2 3.65Å; Q220-F222 HydrophobicContact CB-CZ 3.87Å; F222-F241 HydrophobicContact CB-CZ 4.11Å; F222-F241 HydrophobicContact CD1-CE1 4.29Å; F222-F241 HydrophobicContact CD1-CZ 4.11Å; F222-F241 AromaticContact CD2-CE1 3.78Å; F222-F241 HydrophobicContact CD2-CE1 3.78Å; F222-F241 AromaticContact CD2-CZ 3.48Å; F222-F241 HydrophobicContact CD2-CZ 3.48Å; F222-F241 VanDerWaalsContact CD2-CZ 3.48Å; F222-F241 HydrophobicContact CE1-CE1 4.14Å; F222-F241 HydrophobicContact CE1-CZ 4.42Å; F222-F241 AromaticContact CE2-CE1 3.65Å; F222-F241 HydrophobicContact CE2-CE1 3.65Å; F222-F241 AromaticContact CE2-CZ 3.87Å; F222-F241 HydrophobicContact CE2-CZ 3.87Å; F222-F241 HydrophobicContact CG-CE1 4.12Å; F222-F241 AromaticContact CG-CZ 3.63Å; F222-F241 HydrophobicContact CG-CZ 3.63Å; F222-F241 AromaticContact CZ-CE1 3.85Å; F222-F241 HydrophobicContact CZ-CE1 3.85Å; F222-F241 HydrophobicContact CZ-CZ 4.33Å; F222-F253 HydrophobicContact CB-CD1 3.86Å; F222-F253 HydrophobicContact CB-CE1 3.96Å; F222-F253 HydrophobicContact CB-CG 4.33Å; F222-F253 HydrophobicContact CD1-CB 4.08Å; F222-F253 AromaticContact CD1-CD1 3.76Å; F222-F253 HydrophobicContact CD1-CD1 3.76Å; F222-F253 HydrophobicContact CD1-CG 4.18Å; F222-F253 HydrophobicContact CE1-CB 4.43Å; F222-F253 HydrophobicContact CG-CD1 4.16Å; F222-F253 HydrophobicContact CG-CG 4.45Å; F222-L255 HydrophobicContact CE1-CD2 4.48Å; F222-L255 HydrophobicContact CE2-CD2 4.03Å; F222-L255 HydrophobicContact CZ-CD2 3.58Å
223T98Very high98Very high81 Ų8158 Ų5850%0.49730%0.296SS..EExtended strand (participates in β ladder)trans-121.7149.1178.7560000108.7R22 T221R22-T223 PolarHBondContact NH1-OG1 2.94Å; T221-T223 HydrophobicContact CG2-CG2 4.46Å
224G97Very high98Very high31 Ų3158 Ų5832%0.3230%0.295SS..  trans168.6-39.8174.200000111.8R251G224-R251 PolarHBondContact O-NH1 3.22Å; G224-R251 PolarHBondContact O-NH2 3.45Å
225H98.4Very high98.1Very high15 Ų1548.7 Ų48.77%0.06926%0.261CS..  trans-58.9150.5176-79.6-67000112.5A206 I229 T243 S245 D247 T249 R251A206-H225 HydrophobicContact CB-CB 4.34Å; H225-I229 HydrophobicContact CB-CD1 4.47Å; H225-I229 HydrophobicContact CB-CG1 4.22Å; H225-T243 WeakPolarHBondContact NE2-CB 3.16Å; H225-T243 PolarHBondContact NE2-OG1 3.45Å; H225-S245 VanDerWaalsContact CE1-CB 3.43Å; H225-S245 WeakPolarHBondContact CE1-CB 3.2Å; H225-S245 WeakPolarHBondContact ND1-CB 3.32Å; H225-D247 WeakPolarHBondContact CA-OD2 3.41Å; H225-D247 IonicContact CE1-OD1 3.32Å; H225-D247 IonicContact CE1-OD2 2.89Å; H225-D247 IonicContact CG-OD2 3.23Å; H225-D247 IonicContact ND1-OD1 2.7Å; H225-D247 PolarHBondContact ND1-OD1 2.83Å; H225-D247 IonicContact ND1-OD2 3.55Å; H225-D247 PolarHBondContact ND1-OD2 3.06Å; H225-T249 PolarHBondContact CE1-O 2.95Å; H225-T249 PolarHBondContact CE1-OG1 2.93Å; H225-T249 PolarHBondContact ND1-OG1 3.02Å; H225-R251 VanDerWaalsContact CE1-CD 3.5Å; H225-R251 WeakPolarHBondContact CE1-CD 3.35Å; H225-R251 PolarHBondContact ND1-NE 3.12Å
226E98.1Very high98.2Very high172 Ų17246.6 Ų46.680%0.80426%0.256SS*.SBendtrans-97.3-10.9179.6-60.8-175.3178.500112.8D247E226-D247 HydrophobicContact CB-CB 4.06Å; E226-D247 PolarHBondContact N-OD2 2.8Å
227S98.4Very high98.2Very high43 Ų4350.1 Ų50.130%0.30127%0.27SS..SBendtrans-147.5-173.7-178.2-160.90000111.1A206 S245A206-S227 WeakPolarHBondContact CA-O 3.31Å; A206-S227 VanDerWaalsContact CB-O 3.26Å; A206-S227 WeakPolarHBondContact CB-O 3.47Å; S227-S245 PolarHBondContact O-OG 3.26Å
228D98.7Very high98.4Very high52 Ų5245.1 Ų45.128%0.27825%0.249SC..  trans-53136-176.9-62.60.2000112.7C204 S245 D246C204-D228 WeakPolarHBondContact CA-OD1 3.49Å; C204-D228 HydrophobicContact CB-CB 4.34Å; C204-D228 VanDerWaalsContact SG-CG 3.51Å; C204-D228 PolarHBondContact SG-OD2 3.4Å; D228-S245 WeakPolarHBondContact O-CA 3.42Å; D228-S245 WeakPolarHBondContact O-CB 3.39Å; D228-S245 PolarHBondContact O-OG 3.23Å; D228-D246 PolarHBondContact O-N 2.67Å
229I98.9Very high98.4Very high2 Ų246 Ų461%0.0125%0.251CS..EExtended strand (participates in β ladder)trans-93.6100.2173.3-57.7-179.6000108.7M188 G202 A203 S207 A208 H225 T243M188-I229 WeakPolarHBondContact CB-O 3.34Å; G202-I229 CarbonylContact C-O 3.55Å; A203-I229 PolarHBondContact O-N 3.12Å; S207-I229 VanDerWaalsContact C-CD1 3.49Å; A208-I229 HydrophobicContact CB-CD1 4.14Å; H225-I229 HydrophobicContact CB-CD1 4.47Å; H225-I229 HydrophobicContact CB-CG1 4.22Å; I229-T243 HydrophobicContact CD1-CG2 4.36Å; I229-T243 HydrophobicContact CG2-CG2 3.92Å
230N98.8Very high98.4Very high26 Ų2640.4 Ų40.414%0.13923%0.231CC..EExtended strand (participates in β ladder)trans-77.2-32.7-178.4-64.4-44.2000113.2S189 G244 D246 I273S189-N230 VanDerWaalsContact CB-O 3.31Å; S189-N230 WeakPolarHBondContact CB-O 3.33Å; S189-N230 PolarHBondContact OG-O 3.19Å; N230-G244 PolarHBondContact N-O 2.71Å; N230-D246 VanDerWaalsContact ND2-CG 3.31Å; N230-D246 PolarHBondContact ND2-OD1 2.83Å; N230-I273 VanDerWaalsContact CB-O 3.29Å; N230-I273 WeakPolarHBondContact CB-O 3.14Å; N230-I273 PolarHBondContact ND2-O 3.03Å
231A98.7Very high98.4Very high7 Ų738.1 Ų38.16%0.05822%0.221CC..EExtended strand (participates in β ladder)trans-136.9144.6-171.400000112.3S189 T243 G244 S275 V276S189-A231 VanDerWaalsContact OG-C 3.31Å; S189-A231 VanDerWaalsContact OG-CA 3.25Å; S189-A231 WeakPolarHBondContact OG-CA 3.28Å; A231-T243 CarbonylContact O-C 3.53Å; A231-T243 VanDerWaalsContact O-CA 3.27Å; A231-T243 WeakPolarHBondContact O-CA 3.32Å; A231-G244 PolarHBondContact N-O 2.89Å; A231-G244 VanDerWaalsContact N-O 3.16Å; A231-G244 PolarHBondContact O-N 2.58Å; A231-S275 VanDerWaalsContact CB-CA 3.49Å; A231-V276 HydrophobicContact CB-CG1 4.41Å; A231-V276 HydrophobicContact CB-CG2 3.91Å
232I98.8Very high98.4Very high14 Ų1436.1 Ų36.17%0.07221%0.208CC..EExtended strand (participates in β ladder)trans-144.2142.1177.2-160.5163.1000110.7S189 V200 A208 F241 A242 T243S189-I232 WeakPolarHBondContact OG-CG2 3.47Å; S189-I232 PolarHBondContact OG-N 3.3Å; V200-I232 HydrophobicContact CB-CD1 3.6Å; V200-I232 HydrophobicContact CB-CG1 4.37Å; V200-I232 HydrophobicContact CG2-CD1 3.4Å; V200-I232 HydrophobicContact CG2-CG1 3.6Å; V200-I232 HydrophobicContact CG2-CG2 4.33Å; A208-I232 HydrophobicContact CB-CD1 3.91Å; I232-F241 HydrophobicContact CD1-CD2 3.78Å; I232-F241 HydrophobicContact CD1-CE2 3.9Å; I232-F241 HydrophobicContact CG1-CD2 3.85Å; I232-F241 HydrophobicContact CG1-CE2 4.42Å; I232-A242 CarbonylContact C-O 3.56Å; I232-A242 WeakPolarHBondContact CA-O 3.43Å; I232-T243 HydrophobicContact CD1-CG2 3.95Å; I232-T243 HydrophobicContact CG1-CG2 3.91Å
233C98.8Very high98.4Very high24 Ų2436 Ų3616%0.16221%0.208CC..EExtended strand (participates in β ladder)trans-148.3127.2179.2-177.80000111.1F241 A242 V276C233-F241 CarbonylContact O-C 3.58Å; C233-F241 VanDerWaalsContact O-CA 3.28Å; C233-F241 WeakPolarHBondContact O-CA 3.31Å; C233-F241 WeakPolarHBondContact O-CB 3.27Å; C233-A242 PolarHBondContact N-O 2.98Å; C233-A242 PolarHBondContact O-N 3.31Å; C233-V276 HydrophobicContact CB-CG2 3.93Å
234F98.7Very high98.4Very high13 Ų1332.2 Ų32.26%0.05718%0.184CC..EExtended strand (participates in β ladder)trans-61.5141.1170.7-95-78.7000112.2S191 L192 S193 V200 L210 F241 L255 F278S191-F234 WeakPolarHBondContact O-CD2 3.26Å; S191-F234 WeakPolarHBondContact O-CE2 3.44Å; S191-F234 PolarHBondContact OG-N 3.13Å; L192-F234 WeakPolarHBondContact O-CD2 3.18Å; S193-F234 VanDerWaalsContact N-CE2 3.27Å; V200-F234 HydrophobicContact CB-CE2 4.16Å; V200-F234 HydrophobicContact CB-CZ 4.4Å; V200-F234 HydrophobicContact CG1-CE1 4.33Å; V200-F234 HydrophobicContact CG1-CE2 3.91Å; V200-F234 HydrophobicContact CG1-CZ 3.65Å; V200-F234 HydrophobicContact CG2-CD2 3.84Å; V200-F234 HydrophobicContact CG2-CE2 3.6Å; V200-F234 HydrophobicContact CG2-CZ 4.17Å; L210-F234 HydrophobicContact CD1-CZ 4.14Å; F234-F241 HydrophobicContact CD1-CB 4.42Å; F234-L255 HydrophobicContact CE1-CD1 4.35Å; F234-F278 WeakPolarHBondContact O-CD2 3.4Å
235F98.6Very high98.5Very high39 Ų3930.7 Ų30.717%0.17117%0.169CC..  trans-68.7147.1165.6-169.9-92.6000109.7N237 G238 A240 F278 G282F235-N237 HydrophobicContact CD1-CB 4.14Å; F235-N237 VanDerWaalsContact CD1-CG 3.48Å; F235-N237 VanDerWaalsContact CD1-OD1 3.29Å; F235-N237 WeakPolarHBondContact CD1-OD1 3.31Å; F235-N237 HydrophobicContact CE1-CB 4.33Å; F235-N237 PolarHBondContact O-N 2.93Å; F235-G238 PolarHBondContact O-N 2.73Å; F235-A240 HydrophobicContact CB-CB 3.82Å; F235-A240 WeakPolarHBondContact CB-O 3.49Å; F235-A240 HydrophobicContact CG-CB 4.3Å; F235-A240 PolarHBondContact N-O 3.08Å; F235-F278 HydrophobicContact CB-CD2 4.42Å; F235-F278 HydrophobicContact CB-CE2 4.1Å; F235-F278 HydrophobicContact CB-CZ 4.49Å; F235-F278 AromaticContact CD2-CD1 3.91Å; F235-F278 HydrophobicContact CD2-CD1 3.91Å; F235-F278 HydrophobicContact CD2-CD2 4.24Å; F235-F278 AromaticContact CD2-CE1 3.69Å; F235-F278 HydrophobicContact CD2-CE1 3.69Å; F235-F278 HydrophobicContact CD2-CE2 4.01Å; 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 4.21Å; F235-F278 HydrophobicContact CE2-CE1 4.13Å; F235-G282 VanDerWaalsContact CE2-CA 3.45Å; F235-G282 WeakPolarHBondContact CE2-O 3.38Å
236P97.9Very high98.5Very high58 Ų5833 Ų3338%0.37718%0.182SC..THydrogen-bonded Turntrans-55.6-25.1-172-30.636.1000116.6P194 F278P194-P236 WeakPolarHBondContact CG-O 3.47Å; P236-F278 HydrophobicContact CG-CB 4.32Å
237N97.4Very high98.5Very high92 Ų9226.3 Ų26.349%0.49215%0.152SC..THydrogen-bonded Turntrans-87.2-6.6178.675.86.2000114.6F235 N239F235-N237 HydrophobicContact CD1-CB 4.14Å; F235-N237 VanDerWaalsContact CD1-CG 3.48Å; F235-N237 VanDerWaalsContact CD1-OD1 3.29Å; F235-N237 WeakPolarHBondContact CD1-OD1 3.31Å; F235-N237 HydrophobicContact CE1-CB 4.33Å; F235-N237 PolarHBondContact O-N 2.93Å; N237-N239 VanDerWaalsContact C-N 3.31Å; N237-N239 PolarHBondContact O-N 3.33Å; N237-N239 WeakPolarHBondContact OD1-CB 3.44Å; N237-N239 PolarHBondContact OD1-N 2.87Å
238G97.8Very high98.5Very high14 Ų1424.7 Ų24.714%0.14414%0.141CC..SBendtrans78-2.4-179.900000116.7F235 L255F235-G238 PolarHBondContact O-N 2.73Å; G238-L255 WeakPolarHBondContact O-CD1 3.06Å
239N98.3Very high98.5Very high66 Ų6623.1 Ų23.135%0.35313%0.133SC..SBendtrans-94.9-7.2-178.2-65.2-49.1000114.1N237 L255N237-N239 VanDerWaalsContact C-N 3.31Å; N237-N239 PolarHBondContact O-N 3.33Å; N237-N239 WeakPolarHBondContact OD1-CB 3.44Å; N237-N239 PolarHBondContact OD1-N 2.87Å; N239-L255 WeakPolarHBondContact O-CG 3.43Å; N239-L255 PolarHBondContact O-N 3.41Å
240A98.6Very high98.5Very high8 Ų823 Ų237%0.06613%0.133CC..EExtended strand (participates in β ladder)trans-143.5166.3-17900000109.9F235 L252 F253F235-A240 HydrophobicContact CB-CB 3.82Å; F235-A240 WeakPolarHBondContact CB-O 3.49Å; F235-A240 HydrophobicContact CG-CB 4.3Å; F235-A240 PolarHBondContact N-O 3.08Å; A240-L252 HydrophobicContact CB-CD1 4.11Å; A240-F253 CarbonylContact C-O 3.55Å; A240-F253 WeakPolarHBondContact CA-O 3.22Å; A240-F253 WeakPolarHBondContact CB-O 3.42Å
241F98.9Very high98.5Very high0 Ų022.5 Ų22.50%013%0.129CC..EExtended strand (participates in β ladder)trans-150.5154.1173.663.9-88.5000110.7V200 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 4.28Å; V200-F241 HydrophobicContact CG2-CB 4.31Å; V200-F241 HydrophobicContact CG2-CD2 4.48Å; V200-F241 HydrophobicContact CG2-CG 4.3Å; A208-F241 HydrophobicContact CB-CE2 3.8Å; A208-F241 HydrophobicContact CB-CZ 4.08Å; F222-F241 HydrophobicContact CB-CZ 4.11Å; F222-F241 HydrophobicContact CD1-CE1 4.29Å; F222-F241 HydrophobicContact CD1-CZ 4.11Å; F222-F241 AromaticContact CD2-CE1 3.78Å; F222-F241 HydrophobicContact CD2-CE1 3.78Å; F222-F241 AromaticContact CD2-CZ 3.48Å; F222-F241 HydrophobicContact CD2-CZ 3.48Å; F222-F241 VanDerWaalsContact CD2-CZ 3.48Å; F222-F241 HydrophobicContact CE1-CE1 4.14Å; F222-F241 HydrophobicContact CE1-CZ 4.42Å; F222-F241 AromaticContact CE2-CE1 3.65Å; F222-F241 HydrophobicContact CE2-CE1 3.65Å; F222-F241 AromaticContact CE2-CZ 3.87Å; F222-F241 HydrophobicContact CE2-CZ 3.87Å; F222-F241 HydrophobicContact CG-CE1 4.12Å; F222-F241 AromaticContact CG-CZ 3.63Å; F222-F241 HydrophobicContact CG-CZ 3.63Å; F222-F241 AromaticContact CZ-CE1 3.85Å; F222-F241 HydrophobicContact CZ-CE1 3.85Å; F222-F241 HydrophobicContact CZ-CZ 4.33Å; I232-F241 HydrophobicContact CD1-CD2 3.78Å; I232-F241 HydrophobicContact CD1-CE2 3.9Å; I232-F241 HydrophobicContact CG1-CD2 3.85Å; I232-F241 HydrophobicContact CG1-CE2 4.42Å; C233-F241 CarbonylContact O-C 3.58Å; C233-F241 VanDerWaalsContact O-CA 3.28Å; C233-F241 WeakPolarHBondContact O-CA 3.31Å; C233-F241 WeakPolarHBondContact O-CB 3.27Å; F234-F241 HydrophobicContact CD1-CB 4.42Å; F241-T243 HydrophobicContact CD2-CG2 3.98Å; F241-T243 HydrophobicContact CE2-CG2 3.77Å; F241-F253 HydrophobicContact CD1-CB 4.12Å; F241-F253 HydrophobicContact CD2-CB 4.31Å; F241-F253 HydrophobicContact CD2-CD2 4.27Å; F241-F253 HydrophobicContact CE1-CB 3.6Å; F241-F253 HydrophobicContact CE1-CG 4.43Å; F241-F253 HydrophobicContact CE2-CB 3.82Å; F241-F253 AromaticContact CE2-CD2 3.58Å; F241-F253 HydrophobicContact CE2-CD2 3.58Å; F241-F253 HydrophobicContact CE2-CE2 4.45Å; F241-F253 AromaticContact CE2-CG 3.93Å; F241-F253 HydrophobicContact CE2-CG 3.93Å; F241-F253 HydrophobicContact CG-CB 4.45Å; F241-F253 HydrophobicContact CZ-CB 3.43Å; F241-F253 VanDerWaalsContact CZ-CB 3.43Å; F241-F253 AromaticContact CZ-CD2 3.92Å; F241-F253 HydrophobicContact CZ-CD2 3.92Å; F241-F253 AromaticContact CZ-CG 3.78Å; F241-F253 HydrophobicContact CZ-CG 3.78Å; F241-F253 PolarHBondContact N-O 3.42Å; F241-F253 PolarHBondContact O-N 3.36Å; F241-L255 HydrophobicContact CD1-CD2 3.79Å; F241-L255 HydrophobicContact CE1-CD2 3.68Å
242A98.9Very high98.5Very high0 Ų022.6 Ų22.60%013%0.128CC..EExtended strand (participates in β ladder)trans-104.6148.1171.600000111.3I232 C233 R251 F278 L285I232-A242 CarbonylContact C-O 3.56Å; I232-A242 WeakPolarHBondContact CA-O 3.43Å; C233-A242 PolarHBondContact N-O 2.98Å; C233-A242 PolarHBondContact O-N 3.31Å; A242-R251 CarbonylContact C-O 3.55Å; A242-R251 WeakPolarHBondContact CA-O 3.45Å; A242-F278 HydrophobicContact CB-CE1 4.49Å; A242-F278 HydrophobicContact CB-CE2 3.52Å; A242-F278 HydrophobicContact CB-CZ 3.45Å; A242-F278 VanDerWaalsContact CB-CZ 3.45Å; A242-L285 HydrophobicContact CB-CD1 3.75Å; A242-L285 HydrophobicContact CB-CD2 4.17Å
243T98.9Very high98.5Very high0 Ų022 Ų220%013%0.125CC..EExtended strand (participates in β ladder)trans-121.8152.2172.448.90000110.1A208 H225 I229 A231 I232 F241 C250 R251 F253A208-T243 HydrophobicContact CB-CG2 4.25Å; H225-T243 WeakPolarHBondContact NE2-CB 3.16Å; H225-T243 PolarHBondContact NE2-OG1 3.45Å; I229-T243 HydrophobicContact CD1-CG2 4.36Å; I229-T243 HydrophobicContact CG2-CG2 3.92Å; A231-T243 CarbonylContact O-C 3.53Å; A231-T243 VanDerWaalsContact O-CA 3.27Å; A231-T243 WeakPolarHBondContact O-CA 3.32Å; I232-T243 HydrophobicContact CD1-CG2 3.95Å; I232-T243 HydrophobicContact CG1-CG2 3.91Å; F241-T243 HydrophobicContact CD2-CG2 3.98Å; F241-T243 HydrophobicContact CE2-CG2 3.77Å; T243-C250 CarbonylContact O-C 3.55Å; T243-C250 WeakPolarHBondContact O-CA 3.4Å; T243-C250 WeakPolarHBondContact O-CB 3.11Å; T243-R251 PolarHBondContact N-O 2.72Å; T243-R251 PolarHBondContact O-N 3.41Å; T243-R251 PolarHBondContact OG1-O 3.29Å; T243-F253 HydrophobicContact CG2-CD2 4.3Å; T243-F253 HydrophobicContact CG2-CE2 4.18Å; T243-F253 WeakPolarHBondContact OG1-CE2 3.19Å
244G98.8Very high98.5Very high0 Ų021.8 Ų21.80%012%0.122CC..EExtended strand (participates in β ladder)trans-128.4132.5169.100000110N230 A231N230-G244 PolarHBondContact N-O 2.71Å; A231-G244 PolarHBondContact N-O 2.89Å; A231-G244 VanDerWaalsContact N-O 3.16Å; A231-G244 PolarHBondContact O-N 2.58Å
245S98.8Very high98.5Very high0 Ų022.3 Ų22.30%013%0.125CC..EExtended strand (participates in β ladder)trans-128.1163.7-170.9174.70000113H225 S227 D228 D247 A248 T249 I273H225-S245 VanDerWaalsContact CE1-CB 3.43Å; H225-S245 WeakPolarHBondContact CE1-CB 3.2Å; H225-S245 WeakPolarHBondContact ND1-CB 3.32Å; S227-S245 PolarHBondContact O-OG 3.26Å; D228-S245 WeakPolarHBondContact O-CA 3.42Å; D228-S245 WeakPolarHBondContact O-CB 3.39Å; D228-S245 PolarHBondContact O-OG 3.23Å; S245-D247 WeakPolarHBondContact CB-OD1 3.48Å; S245-D247 PolarHBondContact O-N 3.05Å; S245-D247 PolarHBondContact OG-N 2.87Å; S245-D247 VanDerWaalsContact OG-N 3.17Å; S245-D247 PolarHBondContact OG-OD1 2.91Å; S245-A248 PolarHBondContact O-N 2.82Å; S245-T249 PolarHBondContact N-O 3.49Å; S245-I273 PolarHBondContact O-N 3.06Å
246D98.6Very high98.5Very high64 Ų6429.7 Ų29.734%0.34215%0.152SC..THydrogen-bonded Turntrans-66.8-11.2167-81-14.5000113.8D228 N230 A248D228-D246 PolarHBondContact O-N 2.67Å; N230-D246 VanDerWaalsContact ND2-CG 3.31Å; N230-D246 PolarHBondContact ND2-OD1 2.83Å; D246-A248 PolarHBondContact O-N 2.92Å; D246-A248 VanDerWaalsContact O-N 3.13Å
247D98.2Very high98.5Very high30 Ų3028.4 Ų28.416%0.1615%0.147CC..THydrogen-bonded Turntrans-7410169.374.18.5000113.7H225 E226 S245 T249 R251H225-D247 WeakPolarHBondContact CA-OD2 3.41Å; H225-D247 IonicContact CE1-OD1 3.32Å; H225-D247 IonicContact CE1-OD2 2.89Å; H225-D247 IonicContact CG-OD2 3.23Å; H225-D247 IonicContact ND1-OD1 2.7Å; H225-D247 PolarHBondContact ND1-OD1 2.83Å; H225-D247 IonicContact ND1-OD2 3.55Å; H225-D247 PolarHBondContact ND1-OD2 3.06Å; E226-D247 HydrophobicContact CB-CB 4.06Å; E226-D247 PolarHBondContact N-OD2 2.8Å; S245-D247 WeakPolarHBondContact CB-OD1 3.48Å; S245-D247 PolarHBondContact O-N 3.05Å; S245-D247 PolarHBondContact OG-N 2.87Å; S245-D247 VanDerWaalsContact OG-N 3.17Å; S245-D247 PolarHBondContact OG-OD1 2.91Å; D247-T249 VanDerWaalsContact CG-OG1 3.26Å; D247-T249 PolarHBondContact O-N 2.82Å; D247-T249 VanDerWaalsContact O-N 3.16Å; D247-T249 WeakPolarHBondContact OD1-CA 3.29Å; D247-T249 VanDerWaalsContact OD1-CB 3.31Å; D247-T249 WeakPolarHBondContact OD1-CB 3.44Å; D247-T249 PolarHBondContact OD1-N 2.84Å; D247-T249 PolarHBondContact OD1-OG1 3.05Å; D247-T249 PolarHBondContact OD2-OG1 2.88Å; D247-R251 IonicContact OD2-NH2 2.75Å
248A98.2Very high98.5Very high9 Ų925.8 Ų25.87%0.07413%0.133CC..SBendtrans62.411.2-17800000115.2S245 D246 I269 C271S245-A248 PolarHBondContact O-N 2.82Å; D246-A248 PolarHBondContact O-N 2.92Å; D246-A248 VanDerWaalsContact O-N 3.13Å; A248-I269 HydrophobicContact CB-CG2 4.47Å; A248-I269 WeakPolarHBondContact CB-O 3.29Å; A248-C271 WeakPolarHBondContact CA-O 3.36Å; A248-C271 VanDerWaalsContact CB-O 3.27Å; A248-C271 WeakPolarHBondContact CB-O 3.21Å
249T98.5Very high98.5Very high19 Ų1926.9 Ų26.912%0.11713%0.134CC..  trans-108.5141178.575.70000111.6H225 S245 D247 R251 I263 I273H225-T249 PolarHBondContact CE1-O 2.95Å; H225-T249 PolarHBondContact CE1-OG1 2.93Å; H225-T249 PolarHBondContact ND1-OG1 3.02Å; S245-T249 PolarHBondContact N-O 3.49Å; D247-T249 VanDerWaalsContact CG-OG1 3.26Å; D247-T249 PolarHBondContact O-N 2.82Å; D247-T249 VanDerWaalsContact O-N 3.16Å; D247-T249 WeakPolarHBondContact OD1-CA 3.29Å; D247-T249 VanDerWaalsContact OD1-CB 3.31Å; D247-T249 WeakPolarHBondContact OD1-CB 3.44Å; D247-T249 PolarHBondContact OD1-N 2.84Å; D247-T249 PolarHBondContact OD1-OG1 3.05Å; D247-T249 PolarHBondContact OD2-OG1 2.88Å; T249-R251 PolarHBondContact OG1-NE 2.92Å; T249-I263 HydrophobicContact CG2-CG2 4.05Å; T249-I273 WeakPolarHBondContact O-CD1 3.49Å
250C98.8Very high98.5Very high0 Ų027.1 Ų27.10%013%0.133CC..EExtended strand (participates in β ladder)trans-94.1147.4156.2-58.10000108.8T243 Y264 I273 L285 A287T243-C250 CarbonylContact O-C 3.55Å; T243-C250 WeakPolarHBondContact O-CA 3.4Å; T243-C250 WeakPolarHBondContact O-CB 3.11Å; C250-Y264 HydrophobicContact CB-CD2 3.92Å; C250-Y264 HydrophobicContact CB-CG 4.43Å; C250-Y264 PolarHBondContact N-O 3.34Å; C250-Y264 WeakPolarHBondContact O-CD2 3.37Å; C250-Y264 PolarHBondContact O-N 3.31Å; C250-I273 HydrophobicContact CB-CD1 4.48Å; C250-I273 WeakPolarHBondContact SG-CD1 3.44Å; C250-L285 HydrophobicContact CB-CD2 3.98Å; C250-A287 VanDerWaalsContact SG-CB 3.57Å
251R98.8Very high98.4Very high16 Ų1629.6 Ų29.66%0.0615%0.145CC..EExtended strand (participates in β ladder)trans-130.8144.7175.5-61.6-179-174.6-14714.5110.7G224 H225 A242 T243 D247 T249 F253 E260 M262 I263G224-R251 PolarHBondContact O-NH1 3.22Å; G224-R251 PolarHBondContact O-NH2 3.45Å; H225-R251 VanDerWaalsContact CE1-CD 3.5Å; H225-R251 WeakPolarHBondContact CE1-CD 3.35Å; H225-R251 PolarHBondContact ND1-NE 3.12Å; A242-R251 CarbonylContact C-O 3.55Å; A242-R251 WeakPolarHBondContact CA-O 3.45Å; T243-R251 PolarHBondContact N-O 2.72Å; T243-R251 PolarHBondContact O-N 3.41Å; T243-R251 PolarHBondContact OG1-O 3.29Å; D247-R251 IonicContact OD2-NH2 2.75Å; T249-R251 PolarHBondContact OG1-NE 2.92Å; R251-F253 HydrophobicContact CB-CD2 4.28Å; R251-F253 HydrophobicContact CB-CE2 3.63Å; R251-F253 HydrophobicContact CB-CZ 4.11Å; R251-E260 WeakPolarHBondContact CD-OE2 3.5Å; R251-E260 IonicContact CZ-OE2 3.61Å; R251-E260 IonicContact NE-OE2 2.83Å; R251-E260 IonicContact NH1-OE1 3.93Å; R251-E260 IonicContact NH1-OE2 3.29Å; R251-E260 PolarHBondContact NH1-OE2 2.72Å; R251-M262 WeakPolarHBondContact CA-O 3.19Å; R251-I263 HydrophobicContact CG-CG1 4.23Å; R251-I263 HydrophobicContact CG-CG2 4.43Å
252L98.8Very high98.4Very high8 Ų830.2 Ų30.24%0.04215%0.148CC..EExtended strand (participates in β ladder)trans-104.1124.4172177.570.2000108.6L30 A240 E260 L261 M262 Y264 F278 T299L30-L252 HydrophobicContact CD2-CD2 3.87Å; A240-L252 HydrophobicContact CB-CD1 4.11Å; L252-E260 CarbonylContact O-C 3.56Å; L252-E260 WeakPolarHBondContact O-CA 3.27Å; L252-L261 HydrophobicContact CD2-CB 4.27Å; L252-L261 HydrophobicContact CD2-CD1 4.29Å; L252-L261 HydrophobicContact CG-CB 4.4Å; L252-L261 PolarHBondContact O-N 2.59Å; L252-M262 HydrophobicContact CB-CB 4.36Å; L252-M262 PolarHBondContact N-O 3.46Å; L252-Y264 HydrophobicContact CB-CE2 3.96Å; L252-F278 HydrophobicContact CD1-CZ 3.83Å; L252-T299 HydrophobicContact CD2-CG2 4.09Å
253F98.8Very high98.4Very high3 Ų333.3 Ų33.31%0.01316%0.164CC..EExtended strand (participates in β ladder)trans-112.5144.7175.9-67.9-86.8000110.5F222 A240 F241 T243 R251 E260F222-F253 HydrophobicContact CB-CD1 3.86Å; F222-F253 HydrophobicContact CB-CE1 3.96Å; F222-F253 HydrophobicContact CB-CG 4.33Å; F222-F253 HydrophobicContact CD1-CB 4.08Å; F222-F253 AromaticContact CD1-CD1 3.76Å; F222-F253 HydrophobicContact CD1-CD1 3.76Å; F222-F253 HydrophobicContact CD1-CG 4.18Å; F222-F253 HydrophobicContact CE1-CB 4.43Å; F222-F253 HydrophobicContact CG-CD1 4.16Å; F222-F253 HydrophobicContact CG-CG 4.45Å; A240-F253 CarbonylContact C-O 3.55Å; A240-F253 WeakPolarHBondContact CA-O 3.22Å; A240-F253 WeakPolarHBondContact CB-O 3.42Å; F241-F253 HydrophobicContact CD1-CB 4.12Å; F241-F253 HydrophobicContact CD2-CB 4.31Å; F241-F253 HydrophobicContact CD2-CD2 4.27Å; F241-F253 HydrophobicContact CE1-CB 3.6Å; F241-F253 HydrophobicContact CE1-CG 4.43Å; F241-F253 HydrophobicContact CE2-CB 3.82Å; F241-F253 AromaticContact CE2-CD2 3.58Å; F241-F253 HydrophobicContact CE2-CD2 3.58Å; F241-F253 HydrophobicContact CE2-CE2 4.45Å; F241-F253 AromaticContact CE2-CG 3.93Å; F241-F253 HydrophobicContact CE2-CG 3.93Å; F241-F253 HydrophobicContact CG-CB 4.45Å; F241-F253 HydrophobicContact CZ-CB 3.43Å; F241-F253 VanDerWaalsContact CZ-CB 3.43Å; F241-F253 AromaticContact CZ-CD2 3.92Å; F241-F253 HydrophobicContact CZ-CD2 3.92Å; F241-F253 AromaticContact CZ-CG 3.78Å; F241-F253 HydrophobicContact CZ-CG 3.78Å; F241-F253 PolarHBondContact N-O 3.42Å; F241-F253 PolarHBondContact O-N 3.36Å; T243-F253 HydrophobicContact CG2-CD2 4.3Å; T243-F253 HydrophobicContact CG2-CE2 4.18Å; T243-F253 WeakPolarHBondContact OG1-CE2 3.19Å; R251-F253 HydrophobicContact CB-CD2 4.28Å; R251-F253 HydrophobicContact CB-CE2 3.63Å; R251-F253 HydrophobicContact CB-CZ 4.11Å; F253-E260 HydrophobicContact CD1-CB 3.9Å; F253-E260 HydrophobicContact CE1-CB 3.66Å; F253-E260 HydrophobicContact CZ-CB 4.22Å
254D98.6Very high98.3Very high18 Ų1833.3 Ų33.310%0.09616%0.164CC..EExtended strand (participates in β ladder)trans-113.2133.7171.6178.4-68.2000110.2R256 A257 D258 Q259 L261D254-R256 VanDerWaalsContact C-N 3.31Å; D254-R256 PolarHBondContact O-N 3.31Å; D254-R256 WeakPolarHBondContact OD1-CA 3.31Å; D254-R256 WeakPolarHBondContact OD1-CB 3.48Å; D254-R256 PolarHBondContact OD1-N 3.02Å; D254-R256 IonicContact OD1-NE 3.78Å; D254-R256 IonicContact OD2-NE 2.76Å; D254-R256 IonicContact OD2-NH2 3.61Å; D254-R256 PolarHBondContact OD2-NH2 2.78Å; D254-A257 HydrophobicContact CB-CB 4.02Å; D254-A257 PolarHBondContact O-N 2.77Å; D254-A257 PolarHBondContact OD1-N 2.75Å; D254-D258 PolarHBondContact O-N 3.29Å; D254-Q259 PolarHBondContact N-O 3.44Å; D254-L261 HydrophobicContact CB-CD1 3.6Å; D254-L261 HydrophobicContact CB-CD2 4.11Å; D254-L261 HydrophobicContact CB-CG 3.82Å
255L98.4Very high98.2Very high24 Ų2436.3 Ų36.313%0.12618%0.184CC..THydrogen-bonded Turntrans-67-31.7-174.6-60-173.2000112.6L210 Q220 F222 F234 G238 N239 F241L210-L255 HydrophobicContact CD1-CD1 4.3Å; L210-L255 HydrophobicContact CD1-CD2 4.33Å; L210-L255 HydrophobicContact CD2-CD1 4.15Å; L210-L255 HydrophobicContact CD2-CD2 4.09Å; Q220-L255 PolarHBondContact NE2-O 2.81Å; Q220-L255 PolarHBondContact OE1-O 3.36Å; F222-L255 HydrophobicContact CE1-CD2 4.48Å; F222-L255 HydrophobicContact CE2-CD2 4.03Å; F222-L255 HydrophobicContact CZ-CD2 3.58Å; F234-L255 HydrophobicContact CE1-CD1 4.35Å; G238-L255 WeakPolarHBondContact O-CD1 3.06Å; N239-L255 WeakPolarHBondContact O-CG 3.43Å; N239-L255 PolarHBondContact O-N 3.41Å; F241-L255 HydrophobicContact CD1-CD2 3.79Å; F241-L255 HydrophobicContact CE1-CD2 3.68Å
256R98.1Very high97.9Very high194 Ų19439.9 Ų39.973%0.73220%0.201SC*.THydrogen-bonded Turntrans-85.4-32-177.9-57.2169.9-63.2163.94.5111.3D254 D258D254-R256 VanDerWaalsContact C-N 3.31Å; D254-R256 PolarHBondContact O-N 3.31Å; D254-R256 WeakPolarHBondContact OD1-CA 3.31Å; D254-R256 WeakPolarHBondContact OD1-CB 3.48Å; D254-R256 PolarHBondContact OD1-N 3.02Å; D254-R256 IonicContact OD1-NE 3.78Å; D254-R256 IonicContact OD2-NE 2.76Å; D254-R256 IonicContact OD2-NH2 3.61Å; D254-R256 PolarHBondContact OD2-NH2 2.78Å; R256-D258 VanDerWaalsContact C-N 3.29Å
257A97.5Very high97.3Very high32 Ų3244.1 Ų44.126%0.26422%0.224SC..THydrogen-bonded Turntrans-74-22.1172.900000112.6D254 Q259 L261D254-A257 HydrophobicContact CB-CB 4.02Å; D254-A257 PolarHBondContact O-N 2.77Å; D254-A257 PolarHBondContact OD1-N 2.75Å; A257-Q259 HydrophobicContact CB-CG 4.11Å; A257-Q259 WeakPolarHBondContact O-CG 3.33Å; A257-Q259 PolarHBondContact O-N 2.88Å; A257-L261 HydrophobicContact CB-CD2 4.26Å
258D98.3Very high96.9Very high36 Ų3649.2 Ų49.219%0.19325%0.251CS..THydrogen-bonded Turntrans56.425.1-175.9-166.861.4000113.4R22 Q220 D254 R256R22-D258 WeakPolarHBondContact CD-O 3.43Å; R22-D258 VanDerWaalsContact CZ-O 3.27Å; R22-D258 IonicContact CZ-OD2 3.82Å; R22-D258 VanDerWaalsContact CZ-OD2 3.23Å; R22-D258 PolarHBondContact NE-O 2.51Å; R22-D258 IonicContact NE-OD2 3.92Å; R22-D258 PolarHBondContact NE-OD2 2.72Å; R22-D258 PolarHBondContact NH2-O 2.9Å; R22-D258 IonicContact NH2-OD1 2.82Å; R22-D258 IonicContact NH2-OD2 3.29Å; R22-D258 PolarHBondContact NH2-OD2 3.17Å; Q220-D258 PolarHBondContact NE2-OD1 2.95Å; Q220-D258 VanDerWaalsContact NE2-OD1 3.14Å; D254-D258 PolarHBondContact O-N 3.29Å; R256-D258 VanDerWaalsContact C-N 3.29Å
259Q97.3Very high96.6Very high38 Ų3849.5 Ų49.518%0.17825%0.251CS..EExtended strand (participates in β ladder)trans-153.7172.4-177.466.4-171.8-27.900112R22 D254 A257R22-Q259 PolarHBondContact O-NE2 3.37Å; R22-Q259 PolarHBondContact O-OE1 3.05Å; D254-Q259 PolarHBondContact N-O 3.44Å; A257-Q259 HydrophobicContact CB-CG 4.11Å; A257-Q259 WeakPolarHBondContact O-CG 3.33Å; A257-Q259 PolarHBondContact O-N 2.88Å
260E97.8Very high96.4Very high71 Ų7155.9 Ų55.933%0.33228%0.283SS..EExtended strand (participates in β ladder)trans-70.2141174.666.3-175.7-171.800111.4R251 L252 F253R251-E260 WeakPolarHBondContact CD-OE2 3.5Å; R251-E260 IonicContact CZ-OE2 3.61Å; R251-E260 IonicContact NE-OE2 2.83Å; R251-E260 IonicContact NH1-OE1 3.93Å; R251-E260 IonicContact NH1-OE2 3.29Å; R251-E260 PolarHBondContact NH1-OE2 2.72Å; L252-E260 CarbonylContact O-C 3.56Å; L252-E260 WeakPolarHBondContact O-CA 3.27Å; F253-E260 HydrophobicContact CD1-CB 3.9Å; F253-E260 HydrophobicContact CE1-CB 3.66Å; F253-E260 HydrophobicContact CZ-CB 4.22Å
261L97.9Very high96.3Very high59 Ų5957.1 Ų57.131%0.30929%0.292SS..EExtended strand (participates in β ladder)trans-99.2-33.8174.5-64.1-171000112.5L30 L252 D254 A257L30-L261 HydrophobicContact CB-CB 4.43Å; L30-L261 HydrophobicContact CD2-CB 4.48Å; L252-L261 HydrophobicContact CD2-CB 4.27Å; L252-L261 HydrophobicContact CD2-CD1 4.29Å; L252-L261 HydrophobicContact CG-CB 4.4Å; L252-L261 PolarHBondContact O-N 2.59Å; D254-L261 HydrophobicContact CB-CD1 3.6Å; D254-L261 HydrophobicContact CB-CD2 4.11Å; D254-L261 HydrophobicContact CB-CG 3.82Å; A257-L261 HydrophobicContact CB-CD2 4.26Å
262M98.2Very high96.2Very high13 Ų1356.8 Ų56.86%0.06429%0.293CS..EExtended strand (participates in β ladder)trans-157.8145.3-172.8-170.7154.1-85.600111.6L30 S31 R251 L252 Y264 A302L30-M262 HydrophobicContact CB-CE 3.76Å; L30-M262 HydrophobicContact CD2-CB 4.15Å; L30-M262 HydrophobicContact CD2-CE 4.07Å; L30-M262 HydrophobicContact CD2-SD 3.95Å; L30-M262 HydrophobicContact CG-CE 3.88Å; L30-M262 HydrophobicContact CG-SD 4.41Å; S31-M262 VanDerWaalsContact N-CE 3.31Å; R251-M262 WeakPolarHBondContact CA-O 3.19Å; L252-M262 HydrophobicContact CB-CB 4.36Å; L252-M262 PolarHBondContact N-O 3.46Å; M262-Y264 HydrophobicContact CB-CE2 4.36Å; M262-Y264 HydrophobicContact CG-CD1 4.46Å; M262-Y264 HydrophobicContact CG-CE1 3.83Å; M262-Y264 HydrophobicContact CG-CE2 4.27Å; M262-Y264 HydrophobicContact SD-CE1 3.78Å; M262-A302 HydrophobicContact CE-CB 4.39Å; M262-A302 HydrophobicContact CG-CB 3.96Å; M262-A302 HydrophobicContact SD-CB 3.76Å
263I98.2Very high96.2Very high66 Ų6656.4 Ų56.434%0.33829%0.291SS..EExtended strand (participates in β ladder)trans-114.5131.3173.7-54.6177.6000107.6T249 R251T249-I263 HydrophobicContact CG2-CG2 4.05Å; R251-I263 HydrophobicContact CG-CG1 4.23Å; R251-I263 HydrophobicContact CG-CG2 4.43Å
264Y98.1Very high96.2Very high0 Ų057.1 Ų57.10%030%0.295CS..EExtended strand (participates in β ladder)trans-109.2107.3174.9-47.9-87.5000108.3C250 L252 M262 L285 W297 T299 A302C250-Y264 HydrophobicContact CB-CD2 3.92Å; C250-Y264 HydrophobicContact CB-CG 4.43Å; C250-Y264 PolarHBondContact N-O 3.34Å; C250-Y264 WeakPolarHBondContact O-CD2 3.37Å; C250-Y264 PolarHBondContact O-N 3.31Å; L252-Y264 HydrophobicContact CB-CE2 3.96Å; M262-Y264 HydrophobicContact CB-CE2 4.36Å; M262-Y264 HydrophobicContact CG-CD1 4.46Å; M262-Y264 HydrophobicContact CG-CE1 3.83Å; M262-Y264 HydrophobicContact CG-CE2 4.27Å; M262-Y264 HydrophobicContact SD-CE1 3.78Å; Y264-L285 HydrophobicContact CD2-CD2 3.62Å; Y264-L285 HydrophobicContact CE2-CD2 3.68Å; Y264-L285 HydrophobicContact CG-CD2 4.21Å; Y264-W297 HydrophobicContact CD1-CB 4.02Å; Y264-W297 HydrophobicContact CD1-CE3 4.46Å; Y264-W297 HydrophobicContact CD1-CG 4.39Å; Y264-W297 HydrophobicContact CG-CG 4.49Å; Y264-T299 WeakPolarHBondContact OH-CA 3.17Å; Y264-T299 VanDerWaalsContact OH-CG2 3.27Å; Y264-T299 WeakPolarHBondContact OH-CG2 3.33Å; Y264-T299 PolarHBondContact OH-O 2.76Å; Y264-A302 HydrophobicContact CD1-CB 4.01Å; Y264-A302 HydrophobicContact CE1-CB 4.21Å
265S96Very high96.2Very high62 Ų6256.7 Ų56.743%0.43429%0.294SS..  trans-147.7165.7-179.262.20000110.4
266H92.6Very high96.2Very high76 Ų7656.2 Ų56.235%0.35229%0.292SS..  trans-150.8139.1173.8-168.166.1000108.8N268 I269 W297H266-N268 PolarHBondContact O-N 3.06Å; H266-I269 HydrophobicContact CB-CD1 3.77Å; H266-I269 HydrophobicContact CB-CG1 4.01Å; H266-I269 PolarHBondContact O-N 3.17Å; H266-W297 HydrophobicContact CB-CH2 4.13Å
267D86.9Confident96.2Very high153 Ų15347.4 Ų47.482%0.81826%0.261SS*.THydrogen-bonded Turntrans-58-25.8-172-58.5-23.7000114.2
268N90.1Very high96.3Very high136 Ų13646.6 Ų46.673%0.72725%0.251SS*.THydrogen-bonded Turntrans-86.9-6.6178.2-62.1-44.4000113.8H266H266-N268 PolarHBondContact O-N 3.06Å
269I91.9Very high96.3Very high15 Ų1545.7 Ų45.78%0.07725%0.248CC..  trans-101.5104.5179.9-57.9174.3000107.6A248 H266 Y289 W297A248-I269 HydrophobicContact CB-CG2 4.47Å; A248-I269 WeakPolarHBondContact CB-O 3.29Å; H266-I269 HydrophobicContact CB-CD1 3.77Å; H266-I269 HydrophobicContact CB-CG1 4.01Å; H266-I269 PolarHBondContact O-N 3.17Å; I269-Y289 HydrophobicContact CG2-CD1 3.71Å; I269-Y289 HydrophobicContact CG2-CE1 3.49Å; I269-Y289 VanDerWaalsContact CG2-CE1 3.49Å; I269-W297 HydrophobicContact CD1-CH2 4.14Å; I269-W297 HydrophobicContact CD1-CZ2 3.92Å
270I94Very high96.4Very high153 Ų15350.1 Ų50.179%0.78527%0.266SS*.  trans-115.85.7179.660.6167.5000112.6
271C95.9Very high96.4Very high27 Ų2751 Ų5118%0.18228%0.281CS..SBendtrans-100.2151.9-176.265.80000111A248 D290A248-C271 WeakPolarHBondContact CA-O 3.36Å; A248-C271 VanDerWaalsContact CB-O 3.27Å; A248-C271 WeakPolarHBondContact CB-O 3.21Å; C271-D290 HydrophobicContact CB-CB 4.06Å
272G97Very high96.4Very high8 Ų848.4 Ų48.48%0.08227%0.268CS..PPolyproline II helixtrans-65.5151.9-178.600000113.1D290G272-D290 PolarHBondContact O-N 3.3Å
273I98.7Very high96.3Very high0 Ų050.6 Ų50.60%028%0.275CS..EExtended strand (participates in β ladder)trans-94.9133.1173.7-64.8143.7000108.7N230 S245 T249 C250 V276 A287 G288 Y289N230-I273 VanDerWaalsContact CB-O 3.29Å; N230-I273 WeakPolarHBondContact CB-O 3.14Å; N230-I273 PolarHBondContact ND2-O 3.03Å; S245-I273 PolarHBondContact O-N 3.06Å; T249-I273 WeakPolarHBondContact O-CD1 3.49Å; C250-I273 HydrophobicContact CB-CD1 4.48Å; C250-I273 WeakPolarHBondContact SG-CD1 3.44Å; I273-V276 HydrophobicContact CG2-CG1 3.8Å; I273-A287 HydrophobicContact CG2-CB 4.28Å; I273-G288 WeakPolarHBondContact CA-O 3.36Å; I273-Y289 HydrophobicContact CD1-CE1 3.88Å; I273-Y289 HydrophobicContact CG1-CD1 3.65Å; I273-Y289 HydrophobicContact CG1-CE1 3.22Å; I273-Y289 HydrophobicContact CG1-CE2 4.4Å; I273-Y289 HydrophobicContact CG1-CG 4.41Å
274T98.7Very high96.4Very high18 Ų1848.8 Ų48.811%0.1127%0.266CS..EExtended strand (participates in β ladder)trans-101.9-27.8-176.6630000113.4G288 D290 R314 V315T274-G288 PolarHBondContact N-O 2.92Å; T274-G288 PolarHBondContact OG1-O 3.17Å; T274-D290 WeakPolarHBondContact CG2-OD1 3.48Å; T274-R314 VanDerWaalsContact CG2-NH2 3.29Å; T274-V315 VanDerWaalsContact CB-O 3.29Å; T274-V315 WeakPolarHBondContact CB-O 3.34Å; T274-V315 VanDerWaalsContact CG2-O 3.27Å; T274-V315 WeakPolarHBondContact CG2-O 3.27Å; T274-V315 PolarHBondContact OG1-O 3.25Å
275S98.5Very high96.4Very high10 Ų1048.8 Ų48.87%0.0727%0.266CS..EExtended strand (participates in β ladder)trans-159.2144.7-17052.10000110.8A231 A287 G288 L318A231-S275 VanDerWaalsContact CB-CA 3.49Å; S275-A287 CarbonylContact O-C 3.6Å; S275-A287 VanDerWaalsContact O-CA 3.3Å; S275-A287 WeakPolarHBondContact O-CA 3.35Å; S275-G288 PolarHBondContact O-N 2.89Å; S275-L318 WeakPolarHBondContact OG-CD2 3.41Å; S275-L318 PolarHBondContact OG-N 2.69Å
276V98.8Very high96.5Very high13 Ų1346 Ų468%0.07925%0.246CC..EExtended strand (participates in β ladder)trans-137.7143.9178.7-64.20000110.4A231 C233 I273 L285 L286 A287A231-V276 HydrophobicContact CB-CG1 4.41Å; A231-V276 HydrophobicContact CB-CG2 3.91Å; C233-V276 HydrophobicContact CB-CG2 3.93Å; I273-V276 HydrophobicContact CG2-CG1 3.8Å; V276-L285 HydrophobicContact CB-CD1 4.27Å; V276-L286 CarbonylContact C-O 3.53Å; V276-L286 VanDerWaalsContact CA-O 3.29Å; V276-L286 WeakPolarHBondContact CA-O 3.48Å; V276-A287 HydrophobicContact CG1-CB 4.13Å
277A98.8Very high96.8Very high10 Ų1042.4 Ų42.48%0.08323%0.23CC..EExtended strand (participates in β ladder)trans-154.3146.9170.700000111.9L286 L318 V320A277-L286 PolarHBondContact N-O 3.48Å; A277-L286 PolarHBondContact O-N 3.38Å; A277-L318 HydrophobicContact CB-CD1 3.29Å; A277-V320 HydrophobicContact CB-CG2 4.08Å
278F98.8Very high97.4Very high14 Ų1435.1 Ų35.16%0.06119%0.191CC..EExtended strand (participates in β ladder)trans-85.7147.4171.8-72.7-75.9000112.1F234 F235 P236 A242 L252 L284 L285 T299 V320F234-F278 WeakPolarHBondContact O-CD2 3.4Å; F235-F278 HydrophobicContact CB-CD2 4.42Å; F235-F278 HydrophobicContact CB-CE2 4.1Å; F235-F278 HydrophobicContact CB-CZ 4.49Å; F235-F278 AromaticContact CD2-CD1 3.91Å; F235-F278 HydrophobicContact CD2-CD1 3.91Å; F235-F278 HydrophobicContact CD2-CD2 4.24Å; F235-F278 AromaticContact CD2-CE1 3.69Å; F235-F278 HydrophobicContact CD2-CE1 3.69Å; F235-F278 HydrophobicContact CD2-CE2 4.01Å; 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 4.21Å; F235-F278 HydrophobicContact CE2-CE1 4.13Å; P236-F278 HydrophobicContact CG-CB 4.32Å; A242-F278 HydrophobicContact CB-CE1 4.49Å; A242-F278 HydrophobicContact CB-CE2 3.52Å; A242-F278 HydrophobicContact CB-CZ 3.45Å; A242-F278 VanDerWaalsContact CB-CZ 3.45Å; L252-F278 HydrophobicContact CD1-CZ 3.83Å; F278-L284 WeakPolarHBondContact CA-O 3.24Å; F278-L285 HydrophobicContact CD1-CB 4.25Å; F278-L285 HydrophobicContact CD1-CD1 4.2Å; F278-L285 HydrophobicContact CE1-CB 4.05Å; F278-L285 HydrophobicContact CE1-CD1 3.97Å; F278-L285 HydrophobicContact CE1-CG 4.48Å; F278-L285 HydrophobicContact CE2-CD1 4.44Å; F278-L285 HydrophobicContact CZ-CD1 4.11Å; F278-T299 HydrophobicContact CE1-CG2 3.9Å; F278-V320 WeakPolarHBondContact O-CG2 3.05Å
279S98.5Very high97.8Very high17 Ų1728.6 Ų28.612%0.11916%0.156CC..  trans-62.2160.5156.5580000111.3S281 G282 R283 L284S279-S281 PolarHBondContact O-N 2.93Å; S279-S281 VanDerWaalsContact O-N 3.13Å; S279-G282 WeakPolarHBondContact O-CA 3.3Å; S279-G282 PolarHBondContact O-N 3.29Å; S279-R283 PolarHBondContact OG-N 3.1Å; S279-L284 PolarHBondContact N-O 2.83Å; S279-L284 WeakPolarHBondContact OG-CB 3.29Å; S279-L284 PolarHBondContact OG-N 3.29Å; S279-L284 PolarHBondContact OG-O 3.37Å; S279-L284 VanDerWaalsContact OG-O 3.06Å
280K98.1Very high98.1Very high132 Ų13230.2 Ų30.257%0.57417%0.165SC*.THydrogen-bonded Turntrans-53.1-37.6-178.6-174.9177.5-171.567.10114.4G282 D322 D323K280-G282 VanDerWaalsContact C-N 3.32Å; K280-D322 PolarHBondContact NZ-O 3.38Å; K280-D323 WeakPolarHBondContact CD-O 3.42Å
281S97.9Very high98.2Very high90 Ų9025.7 Ų25.763%0.62914%0.142SC*.THydrogen-bonded Turntrans-80.5-14.4177.962.60000113.4S279 R283S279-S281 PolarHBondContact O-N 2.93Å; S279-S281 VanDerWaalsContact O-N 3.13Å; S281-R283 PolarHBondContact O-N 2.98Å; S281-R283 WeakPolarHBondContact OG-CB 3.48Å; S281-R283 PolarHBondContact OG-N 3.07Å
282G97.8Very high98.3Very high4 Ų428.7 Ų28.74%0.04115%0.152CC..SBendtrans73.95.5-169.500000114.1F235 S279 K280 T299F235-G282 VanDerWaalsContact CE2-CA 3.45Å; F235-G282 WeakPolarHBondContact CE2-O 3.38Å; S279-G282 WeakPolarHBondContact O-CA 3.3Å; S279-G282 PolarHBondContact O-N 3.29Å; K280-G282 VanDerWaalsContact C-N 3.32Å; G282-T299 VanDerWaalsContact O-CB 3.31Å; G282-T299 WeakPolarHBondContact O-CB 3.12Å; G282-T299 PolarHBondContact O-OG1 3.13Å; G282-T299 VanDerWaalsContact O-OG1 3.12Å
283R98Very high98.3Very high59 Ų5930.4 Ų30.422%0.22316%0.159CC..SBendtrans-72.8-32.8179.4-177.658.2-174.3-85.6-0.1112.7E38 V40 S279 S281 D298 T299E38-R283 PolarHBondContact O-NH2 2.73Å; V40-R283 HydrophobicContact CG1-CG 3.58Å; S279-R283 PolarHBondContact OG-N 3.1Å; S281-R283 PolarHBondContact O-N 2.98Å; S281-R283 WeakPolarHBondContact OG-CB 3.48Å; S281-R283 PolarHBondContact OG-N 3.07Å; R283-D298 IonicContact CZ-OD1 2.83Å; R283-D298 IonicContact CZ-OD2 2.73Å; R283-D298 IonicContact NE-OD1 3.1Å; R283-D298 PolarHBondContact NE-OD1 3.13Å; R283-D298 IonicContact NE-OD2 3.2Å; R283-D298 PolarHBondContact NE-OD2 2.94Å; R283-D298 IonicContact NH2-OD1 3.54Å; R283-D298 IonicContact NH2-OD2 3.42Å; R283-D298 PolarHBondContact NH2-OD2 2.74Å; R283-T299 PolarHBondContact O-N 2.95Å; R283-T299 PolarHBondContact O-OG1 3.47Å
284L98.6Very high98.3Very high27 Ų2730.4 Ų30.414%0.14116%0.16CC..EExtended strand (participates in β ladder)trans-108.2133.5176.2-51.1177.1000110.2V40 I43 F278 S279 L286 V296 W297V40-L284 HydrophobicContact CG1-CD2 4.26Å; V40-L284 HydrophobicContact CG2-CD2 4.18Å; I43-L284 HydrophobicContact CG1-CD2 4.44Å; F278-L284 WeakPolarHBondContact CA-O 3.24Å; S279-L284 PolarHBondContact N-O 2.83Å; S279-L284 WeakPolarHBondContact OG-CB 3.29Å; S279-L284 PolarHBondContact OG-N 3.29Å; S279-L284 PolarHBondContact OG-O 3.37Å; S279-L284 VanDerWaalsContact OG-O 3.06Å; L284-L286 HydrophobicContact CB-CD1 4.32Å; L284-V296 HydrophobicContact CB-CG1 4.07Å; L284-V296 HydrophobicContact CD1-CG1 4.01Å; L284-V296 HydrophobicContact CD2-CG1 4.1Å; L284-V296 HydrophobicContact CG-CG1 4.28Å; L284-W297 VanDerWaalsContact CA-O 3.31Å; L284-W297 WeakPolarHBondContact CA-O 3.23Å
285L98.8Very high98.3Very high0 Ų029.7 Ų29.70%016%0.155CC..EExtended strand (participates in β ladder)trans-107.6117.9165.6172.664.6000108.2A242 C250 Y264 V276 F278 W297 T299A242-L285 HydrophobicContact CB-CD1 3.75Å; A242-L285 HydrophobicContact CB-CD2 4.17Å; C250-L285 HydrophobicContact CB-CD2 3.98Å; Y264-L285 HydrophobicContact CD2-CD2 3.62Å; Y264-L285 HydrophobicContact CE2-CD2 3.68Å; Y264-L285 HydrophobicContact CG-CD2 4.21Å; V276-L285 HydrophobicContact CB-CD1 4.27Å; F278-L285 HydrophobicContact CD1-CB 4.25Å; F278-L285 HydrophobicContact CD1-CD1 4.2Å; F278-L285 HydrophobicContact CE1-CB 4.05Å; F278-L285 HydrophobicContact CE1-CD1 3.97Å; F278-L285 HydrophobicContact CE1-CG 4.48Å; F278-L285 HydrophobicContact CE2-CD1 4.44Å; F278-L285 HydrophobicContact CZ-CD1 4.11Å; L285-W297 HydrophobicContact CB-CB 4.27Å; L285-W297 PolarHBondContact N-O 2.75Å; L285-W297 WeakPolarHBondContact O-CB 2.81Å; L285-W297 PolarHBondContact O-N 3.33Å; L285-T299 PolarHBondContact N-OG1 2.74Å
286L98.8Very high98.3Very high4 Ų429.2 Ų29.22%0.02115%0.152CC..EExtended strand (participates in β ladder)trans-98.1131.5176.6-62.193.1000108.6V276 A277 L284 N295 V296 L308 L318 V320 V327V276-L286 CarbonylContact C-O 3.53Å; V276-L286 VanDerWaalsContact CA-O 3.29Å; V276-L286 WeakPolarHBondContact CA-O 3.48Å; A277-L286 PolarHBondContact N-O 3.48Å; A277-L286 PolarHBondContact O-N 3.38Å; L284-L286 HydrophobicContact CB-CD1 4.32Å; L286-N295 WeakPolarHBondContact CA-O 3.17Å; L286-V296 HydrophobicContact CD2-CG2 4.08Å; L286-V296 HydrophobicContact CG-CG1 4.42Å; L286-V296 HydrophobicContact CG-CG2 4.25Å; L286-L308 HydrophobicContact CD2-CD1 4.25Å; L286-L318 HydrophobicContact CB-CD1 4.27Å; L286-V320 HydrophobicContact CD1-CG2 3.98Å; L286-V327 HydrophobicContact CD2-CB 4.14Å; L286-V327 HydrophobicContact CD2-CG1 4.04Å; L286-V327 HydrophobicContact CD2-CG2 3.9Å
287A98.8Very high98.3Very high0 Ų028.8 Ų28.80%015%0.149CC..EExtended strand (participates in β ladder)trans-133.5128.4-178.900000110.6C250 I273 S275 V276 Y289 C294 N295C250-A287 VanDerWaalsContact SG-CB 3.57Å; I273-A287 HydrophobicContact CG2-CB 4.28Å; S275-A287 CarbonylContact O-C 3.6Å; S275-A287 VanDerWaalsContact O-CA 3.3Å; S275-A287 WeakPolarHBondContact O-CA 3.35Å; V276-A287 HydrophobicContact CG1-CB 4.13Å; A287-Y289 HydrophobicContact CB-CD2 4.4Å; A287-Y289 HydrophobicContact CB-CE2 3.55Å; A287-Y289 WeakPolarHBondContact O-CD2 3.27Å; A287-Y289 WeakPolarHBondContact O-CE2 3.43Å; A287-C294 CarbonylContact O-C 3.43Å; A287-C294 WeakPolarHBondContact O-CA 3.49Å; A287-C294 PolarHBondContact O-SG 2.81Å; A287-N295 PolarHBondContact N-O 3.29Å; A287-N295 PolarHBondContact O-N 2.97Å
288G98.6Very high98.2Very high0 Ų028.4 Ų28.40%015%0.145CC..EExtended strand (participates in β ladder)trans-91.9136.4176.300000110.5I273 T274 S275I273-G288 WeakPolarHBondContact CA-O 3.36Å; T274-G288 PolarHBondContact N-O 2.92Å; T274-G288 PolarHBondContact OG1-O 3.17Å; S275-G288 PolarHBondContact O-N 2.89Å
289Y98.6Very high98.2Very high0 Ų027.9 Ų27.90%014%0.143CC..EExtended strand (participates in β ladder)trans-123.1160.9-171.8-71.1-98.9000111.9I269 I273 A287 D291 F292 N293 N295 W297 V315I269-Y289 HydrophobicContact CG2-CD1 3.71Å; I269-Y289 HydrophobicContact CG2-CE1 3.49Å; I269-Y289 VanDerWaalsContact CG2-CE1 3.49Å; I273-Y289 HydrophobicContact CD1-CE1 3.88Å; I273-Y289 HydrophobicContact CG1-CD1 3.65Å; I273-Y289 HydrophobicContact CG1-CE1 3.22Å; I273-Y289 HydrophobicContact CG1-CE2 4.4Å; I273-Y289 HydrophobicContact CG1-CG 4.41Å; A287-Y289 HydrophobicContact CB-CD2 4.4Å; A287-Y289 HydrophobicContact CB-CE2 3.55Å; A287-Y289 WeakPolarHBondContact O-CD2 3.27Å; A287-Y289 WeakPolarHBondContact O-CE2 3.43Å; Y289-D291 WeakPolarHBondContact CB-OD1 3.39Å; Y289-D291 PolarHBondContact O-N 3.5Å; Y289-F292 PolarHBondContact O-N 3.03Å; Y289-N293 PolarHBondContact N-O 3.22Å; Y289-N295 HydrophobicContact CD2-CB 4.37Å; Y289-N295 VanDerWaalsContact CD2-ND2 3.33Å; Y289-N295 WeakPolarHBondContact CD2-ND2 3.25Å; Y289-N295 HydrophobicContact CE2-CB 3.73Å; Y289-N295 WeakPolarHBondContact CE2-ND2 3.48Å; Y289-W297 WeakPolarHBondContact OH-CZ2 3.22Å; Y289-W297 PolarHBondContact OH-NE1 3.01Å; Y289-V315 PolarHBondContact O-N 3.13Å
290D97.8Very high98.1Very high48 Ų4829.5 Ų29.526%0.25715%0.15SC..THydrogen-bonded Turntrans-71-15.9175.5-78.6-12.1000114.2C271 G272 T274 F292 R314C271-D290 HydrophobicContact CB-CB 4.06Å; G272-D290 PolarHBondContact O-N 3.3Å; T274-D290 WeakPolarHBondContact CG2-OD1 3.48Å; D290-F292 WeakPolarHBondContact O-CD1 3.22Å; D290-F292 VanDerWaalsContact O-CE1 3.29Å; D290-F292 WeakPolarHBondContact O-CE1 3.3Å; D290-F292 PolarHBondContact O-N 2.81Å; D290-R314 IonicContact OD1-CZ 2.71Å; D290-R314 IonicContact OD1-NE 3.62Å; D290-R314 PolarHBondContact OD1-NE 3.1Å; D290-R314 IonicContact OD1-NH2 3.39Å; D290-R314 PolarHBondContact OD1-NH2 2.54Å; D290-R314 IonicContact OD2-CZ 3.73Å; D290-R314 IonicContact OD2-NH2 3.96Å; D290-R314 PolarHBondContact OD2-NH2 3.05Å
291D97.1Very high98Very high59 Ų5925.4 Ų25.432%0.31613%0.133SC..THydrogen-bonded Turntrans-78.112.4172.477.5-17.5000114.1Y289 N293Y289-D291 WeakPolarHBondContact CB-OD1 3.39Å; Y289-D291 PolarHBondContact O-N 3.5Å; D291-N293 PolarHBondContact O-N 2.84Å; D291-N293 PolarHBondContact O-ND2 3.15Å; D291-N293 WeakPolarHBondContact OD1-CB 3.45Å; D291-N293 PolarHBondContact OD1-N 3.46Å; D291-N293 PolarHBondContact OD2-ND2 2.99Å; D291-N293 VanDerWaalsContact OD2-ND2 3.12Å
292F97.9Very high98Very high90 Ų9022.4 Ų22.440%0.39511%0.113SC..SBendtrans77.6-1.8176.2-38.4-22.9000114.1Y289 D290 N313 R314 V315Y289-F292 PolarHBondContact O-N 3.03Å; D290-F292 WeakPolarHBondContact O-CD1 3.22Å; D290-F292 VanDerWaalsContact O-CE1 3.29Å; D290-F292 WeakPolarHBondContact O-CE1 3.3Å; D290-F292 PolarHBondContact O-N 2.81Å; F292-N313 WeakPolarHBondContact CB-O 3.29Å; F292-N313 VanDerWaalsContact CG-C 3.49Å; F292-R314 HydrophobicContact CD1-CB 4.34Å; F292-V315 WeakPolarHBondContact O-CG2 3.29Å
293N97.5Very high97.8Very high43 Ų4326.9 Ų26.923%0.2314%0.136CC..  trans-100.8161.4179.9-59.2-55000111.7Y289 D291 V307 A309Y289-N293 PolarHBondContact N-O 3.22Å; D291-N293 PolarHBondContact O-N 2.84Å; D291-N293 PolarHBondContact O-ND2 3.15Å; D291-N293 WeakPolarHBondContact OD1-CB 3.45Å; D291-N293 PolarHBondContact OD1-N 3.46Å; D291-N293 PolarHBondContact OD2-ND2 2.99Å; D291-N293 VanDerWaalsContact OD2-ND2 3.12Å; N293-V307 HydrophobicContact CB-CG1 4.12Å; N293-A309 WeakPolarHBondContact OD1-CB 3.44Å
294C98.3Very high97.8Very high1 Ų129.6 Ų29.61%0.00715%0.146CC..EExtended strand (participates in β ladder)trans-117.5123.7163170.10000108.8A287 L308 T329A287-C294 CarbonylContact O-C 3.43Å; A287-C294 WeakPolarHBondContact O-CA 3.49Å; A287-C294 PolarHBondContact O-SG 2.81Å; C294-L308 HydrophobicContact CB-CB 4.07Å; C294-L308 HydrophobicContact CB-CD1 4.4Å; C294-L308 HydrophobicContact CB-CG 4.48Å; C294-L308 PolarHBondContact N-O 2.59Å; C294-L308 VanDerWaalsContact N-O 3.13Å; C294-L308 PolarHBondContact O-N 2.89Å; C294-T329 HydrophobicContact CB-CG2 4.48Å
295N98.4Very high97.7Very high2 Ų228.8 Ų28.81%0.01114%0.144CC..EExtended strand (participates in β ladder)trans-90.3144.3175.8-64.8-59.9000110L286 A287 Y289 W297 R304L286-N295 WeakPolarHBondContact CA-O 3.17Å; A287-N295 PolarHBondContact N-O 3.29Å; A287-N295 PolarHBondContact O-N 2.97Å; Y289-N295 HydrophobicContact CD2-CB 4.37Å; Y289-N295 VanDerWaalsContact CD2-ND2 3.33Å; Y289-N295 WeakPolarHBondContact CD2-ND2 3.25Å; Y289-N295 HydrophobicContact CE2-CB 3.73Å; Y289-N295 WeakPolarHBondContact CE2-ND2 3.48Å; N295-W297 HydrophobicContact CB-CZ2 4.27Å; N295-R304 HydrophobicContact CB-CG 4.43Å; N295-R304 WeakPolarHBondContact OD1-CD 3.47Å; N295-R304 PolarHBondContact OD1-NH1 3.06Å
296V98.5Very high97.6Very high0 Ų029.1 Ų29.10%015%0.147CC..EExtended strand (participates in β ladder)trans-111110.7174.5-175.90000107.4L284 L286 A305 G306 L308L284-V296 HydrophobicContact CB-CG1 4.07Å; L284-V296 HydrophobicContact CD1-CG1 4.01Å; L284-V296 HydrophobicContact CD2-CG1 4.1Å; L284-V296 HydrophobicContact CG-CG1 4.28Å; L286-V296 HydrophobicContact CD2-CG2 4.08Å; L286-V296 HydrophobicContact CG-CG1 4.42Å; L286-V296 HydrophobicContact CG-CG2 4.25Å; V296-A305 WeakPolarHBondContact O-CA 3.45Å; V296-A305 PolarHBondContact O-N 3.39Å; V296-G306 PolarHBondContact N-O 3.21Å; V296-G306 PolarHBondContact O-N 3.47Å; V296-G306 VanDerWaalsContact O-N 3.12Å; V296-L308 HydrophobicContact CG2-CD1 4.43Å; V296-L308 HydrophobicContact CG2-CD2 4.33Å; V296-L308 HydrophobicContact CG2-CG 4.08Å
297W98.6Very high97.6Very high4 Ų432 Ų322%0.01517%0.165CC..EExtended strand (participates in β ladder)trans-98.4139.3-177.3-60.198.9000111Y264 H266 I269 L284 L285 Y289 N295 T299 R304Y264-W297 HydrophobicContact CD1-CB 4.02Å; Y264-W297 HydrophobicContact CD1-CE3 4.46Å; Y264-W297 HydrophobicContact CD1-CG 4.39Å; Y264-W297 HydrophobicContact CG-CG 4.49Å; H266-W297 HydrophobicContact CB-CH2 4.13Å; I269-W297 HydrophobicContact CD1-CH2 4.14Å; I269-W297 HydrophobicContact CD1-CZ2 3.92Å; L284-W297 VanDerWaalsContact CA-O 3.31Å; L284-W297 WeakPolarHBondContact CA-O 3.23Å; L285-W297 HydrophobicContact CB-CB 4.27Å; L285-W297 PolarHBondContact N-O 2.75Å; L285-W297 WeakPolarHBondContact O-CB 2.81Å; L285-W297 PolarHBondContact O-N 3.33Å; Y289-W297 WeakPolarHBondContact OH-CZ2 3.22Å; Y289-W297 PolarHBondContact OH-NE1 3.01Å; N295-W297 HydrophobicContact CB-CZ2 4.27Å; W297-T299 PolarHBondContact O-N 2.84Å; W297-R304 HydrophobicContact CE3-CB 4.03Å; W297-R304 HydrophobicContact CH2-CB 4.41Å; W297-R304 HydrophobicContact CZ3-CB 3.92Å
298D98.1Very high97.5Very high2 Ų232.2 Ų32.21%0.01117%0.166CC..EExtended strand (participates in β ladder)trans-77109.7164.6-174-25.6000108.6V40 R283 L300 K301 A302 D303V40-D298 HydrophobicContact CG2-CB 4.07Å; V40-D298 PolarHBondContact N-OD2 3.02Å; R283-D298 IonicContact CZ-OD1 2.83Å; R283-D298 IonicContact CZ-OD2 2.73Å; R283-D298 IonicContact NE-OD1 3.1Å; R283-D298 PolarHBondContact NE-OD1 3.13Å; R283-D298 IonicContact NE-OD2 3.2Å; R283-D298 PolarHBondContact NE-OD2 2.94Å; R283-D298 IonicContact NH2-OD1 3.54Å; R283-D298 IonicContact NH2-OD2 3.42Å; R283-D298 PolarHBondContact NH2-OD2 2.74Å; D298-L300 PolarHBondContact O-N 2.95Å; D298-L300 VanDerWaalsContact O-N 3.12Å; D298-L300 PolarHBondContact OD1-N 3.17Å; D298-K301 HydrophobicContact CB-CB 4.1Å; D298-K301 PolarHBondContact O-N 2.81Å; D298-K301 VanDerWaalsContact O-N 3.17Å; D298-K301 PolarHBondContact OD1-N 2.89Å; D298-A302 PolarHBondContact O-N 2.9Å; D298-D303 PolarHBondContact N-O 3.24Å
299T97.7Very high97.5Very high3 Ų335.3 Ų35.32%0.01819%0.191CC..THydrogen-bonded Turntrans-59.4-27.2-175.1-55.20000112.4L252 Y264 F278 G282 R283 L285 W297L252-T299 HydrophobicContact CD2-CG2 4.09Å; Y264-T299 WeakPolarHBondContact OH-CA 3.17Å; Y264-T299 VanDerWaalsContact OH-CG2 3.27Å; Y264-T299 WeakPolarHBondContact OH-CG2 3.33Å; Y264-T299 PolarHBondContact OH-O 2.76Å; F278-T299 HydrophobicContact CE1-CG2 3.9Å; G282-T299 VanDerWaalsContact O-CB 3.31Å; G282-T299 WeakPolarHBondContact O-CB 3.12Å; G282-T299 PolarHBondContact O-OG1 3.13Å; G282-T299 VanDerWaalsContact O-OG1 3.12Å; R283-T299 PolarHBondContact O-N 2.95Å; R283-T299 PolarHBondContact O-OG1 3.47Å; L285-T299 PolarHBondContact N-OG1 2.74Å; W297-T299 PolarHBondContact O-N 2.84Å
300L97.6Very high97.4Very high51 Ų5136.6 Ų36.627%0.26721%0.205SC..THydrogen-bonded Turntrans-89.8-25.7-178.1-62.1-178.5000113.1T34 V37 D298T34-L300 WeakPolarHBondContact CB-O 3.4Å; T34-L300 HydrophobicContact CG2-CB 3.83Å; T34-L300 HydrophobicContact CG2-CD2 3.87Å; T34-L300 HydrophobicContact CG2-CG 4.28Å; T34-L300 PolarHBondContact OG1-O 3.29Å; V37-L300 HydrophobicContact CG1-CD1 4.09Å; D298-L300 PolarHBondContact O-N 2.95Å; D298-L300 VanDerWaalsContact O-N 3.12Å; D298-L300 PolarHBondContact OD1-N 3.17Å
301K95.6Very high97.5Very high47 Ų4734.9 Ų34.920%0.20420%0.195CC..THydrogen-bonded Turntrans-106.3-15.7-173.6-65.8-62.9-167.9176.10114.2T34 A35 V37 D298 D303T34-K301 WeakPolarHBondContact O-CE 3.45Å; T34-K301 PolarHBondContact O-NZ 3.16Å; A35-K301 PolarHBondContact O-NZ 2.9Å; V37-K301 WeakPolarHBondContact O-CE 3.33Å; V37-K301 PolarHBondContact O-NZ 2.82Å; D298-K301 HydrophobicContact CB-CB 4.1Å; D298-K301 PolarHBondContact O-N 2.81Å; D298-K301 VanDerWaalsContact O-N 3.17Å; D298-K301 PolarHBondContact OD1-N 2.89Å; K301-D303 HydrophobicContact CB-CB 4.22Å; K301-D303 PolarHBondContact O-N 2.88Å
302A96.2Very high97.5Very high27 Ų2738.3 Ų38.322%0.22321%0.214CC..  trans60.512.3-167.200000114.8M262 Y264 D298M262-A302 HydrophobicContact CE-CB 4.39Å; M262-A302 HydrophobicContact CG-CB 3.96Å; M262-A302 HydrophobicContact SD-CB 3.76Å; Y264-A302 HydrophobicContact CD1-CB 4.01Å; Y264-A302 HydrophobicContact CE1-CB 4.21Å; D298-A302 PolarHBondContact O-N 2.9Å
303D95.3Very high97.5Very high97 Ų9736.6 Ų36.652%0.51921%0.208SC..  trans-87.2143.2179.1-70.8-34.1000111.2D298 K301 A305D298-D303 PolarHBondContact N-O 3.24Å; K301-D303 HydrophobicContact CB-CB 4.22Å; K301-D303 PolarHBondContact O-N 2.88Å; D303-A305 PolarHBondContact O-N 3.28Å; D303-A305 VanDerWaalsContact O-N 3.13Å
304R96.6Very high97.6Very high116 Ų11637.3 Ų37.344%0.43821%0.208SC..EExtended strand (participates in β ladder)trans-74.7103.8171.2-174.4172.762.3175.8-5.4110.1N295 W297 V307N295-R304 HydrophobicContact CB-CG 4.43Å; N295-R304 WeakPolarHBondContact OD1-CD 3.47Å; N295-R304 PolarHBondContact OD1-NH1 3.06Å; W297-R304 HydrophobicContact CE3-CB 4.03Å; W297-R304 HydrophobicContact CH2-CB 4.41Å; W297-R304 HydrophobicContact CZ3-CB 3.92Å; R304-V307 HydrophobicContact CG-CG2 4.5Å
305A97.1Very high97.6Very high11 Ų1137.3 Ų37.39%0.09121%0.208CC..EExtended strand (participates in β ladder)trans-76.9-28.9179.800000113.3V40 R42 I43 V296 D303V40-A305 HydrophobicContact CG2-CB 3.49Å; V40-A305 VanDerWaalsContact CG2-CB 3.49Å; R42-A305 CarbonylContact C-O 3.57Å; R42-A305 WeakPolarHBondContact CA-O 3.41Å; I43-A305 HydrophobicContact CG1-CB 3.94Å; I43-A305 PolarHBondContact N-O 2.87Å; V296-A305 WeakPolarHBondContact O-CA 3.45Å; V296-A305 PolarHBondContact O-N 3.39Å; D303-A305 PolarHBondContact O-N 3.28Å; D303-A305 VanDerWaalsContact O-N 3.13Å
306G97.2Very high97.6Very high7 Ų738 Ų387%0.07221%0.213CC..EExtended strand (participates in β ladder)trans-164.6171-177.900000113.9V296V296-G306 PolarHBondContact N-O 3.21Å; V296-G306 PolarHBondContact O-N 3.47Å; V296-G306 VanDerWaalsContact O-N 3.12Å
307V97.9Very high97.6Very high65 Ų6538.4 Ų38.439%0.39422%0.216SC..EExtended strand (participates in β ladder)trans-136.8128.8176.5-175.90000108.9N293 R304 A309N293-V307 HydrophobicContact CB-CG1 4.12Å; R304-V307 HydrophobicContact CG-CG2 4.5Å; V307-A309 HydrophobicContact CG1-CB 4.31Å
308L98.2Very high97.6Very high4 Ų439 Ų392%0.02122%0.219CC..EExtended strand (participates in β ladder)trans-98.289.9171.2-47-176.8000107.8M45 L286 C294 V296 V327 W339M45-L308 HydrophobicContact CB-CD2 3.64Å; M45-L308 HydrophobicContact CG-CD2 4.11Å; M45-L308 HydrophobicContact SD-CD1 4.21Å; M45-L308 HydrophobicContact SD-CD2 3.89Å; L286-L308 HydrophobicContact CD2-CD1 4.25Å; C294-L308 HydrophobicContact CB-CB 4.07Å; C294-L308 HydrophobicContact CB-CD1 4.4Å; C294-L308 HydrophobicContact CB-CG 4.48Å; C294-L308 PolarHBondContact N-O 2.59Å; C294-L308 VanDerWaalsContact N-O 3.13Å; C294-L308 PolarHBondContact O-N 2.89Å; V296-L308 HydrophobicContact CG2-CD1 4.43Å; V296-L308 HydrophobicContact CG2-CD2 4.33Å; V296-L308 HydrophobicContact CG2-CG 4.08Å; L308-V327 HydrophobicContact CD1-CG1 4.06Å; L308-W339 HydrophobicContact CB-CD2 4.28Å; L308-W339 HydrophobicContact CB-CE3 4.21Å; L308-W339 HydrophobicContact CB-CH2 4.09Å; L308-W339 HydrophobicContact CB-CZ2 4.15Å; L308-W339 HydrophobicContact CB-CZ3 4.12Å; L308-W339 HydrophobicContact CD1-CD2 4.21Å; L308-W339 HydrophobicContact CD1-CG 4.15Å; L308-W339 HydrophobicContact CD2-CD2 4.43Å; L308-W339 HydrophobicContact CD2-CE3 4.13Å
309A97.5Very high97.6Very high64 Ų6439.5 Ų39.553%0.52923%0.225SC..  trans-101119.917600000109N293 V307N293-A309 WeakPolarHBondContact OD1-CB 3.44Å; V307-A309 HydrophobicContact CG1-CB 4.31Å
310G97.1Very high97.7Very high28 Ų2840.6 Ų40.629%0.28923%0.231SC..  trans-178.4-2177.400000115.5K337G310-K337 WeakPolarHBondContact O-CE 3.33Å; G310-K337 PolarHBondContact O-NZ 2.82Å
311H98.4Very high97.7Very high12 Ų1238.4 Ų38.46%0.05622%0.22CC..  trans-95150.9171.2-73.9-71.9000110.6T329 S331 D333 F335H311-T329 PolarHBondContact NE2-OG1 2.88Å; H311-S331 VanDerWaalsContact CG-CB 3.48Å; H311-S331 WeakPolarHBondContact ND1-CB 3.47Å; H311-D333 WeakPolarHBondContact CA-OD2 3.41Å; H311-D333 WeakPolarHBondContact CB-OD2 3.44Å; H311-D333 IonicContact CE1-OD1 3.98Å; H311-D333 IonicContact CE1-OD2 3.94Å; H311-D333 IonicContact CG-OD2 3.48Å; H311-D333 IonicContact ND1-OD1 3.35Å; H311-D333 PolarHBondContact ND1-OD1 2.87Å; H311-D333 IonicContact ND1-OD2 2.79Å; H311-D333 PolarHBondContact ND1-OD2 3.13Å; H311-F335 PolarHBondContact CE1-O 2.88Å
312D97.9Very high97.8Very high130 Ų13040.4 Ų40.470%0.69523%0.233SC*.SBendtrans-995.7-179.9-60.7-42.9000112.3D333D312-D333 HydrophobicContact CB-CB 4.39Å; D312-D333 PolarHBondContact N-OD2 3.06Å
313N98.4Very high97.9Very high54 Ų5441.8 Ų41.829%0.28924%0.237SC..SBendtrans-155.5173179.1-150.4-42000109.7F292 V315 S331 W332 D333F292-N313 WeakPolarHBondContact CB-O 3.29Å; F292-N313 VanDerWaalsContact CG-C 3.49Å; N313-V315 PolarHBondContact O-N 3.28Å; N313-S331 PolarHBondContact O-OG 2.81Å; N313-W332 HydrophobicContact CB-CB 3.9Å; N313-D333 HydrophobicContact CB-CB 4.09Å
314R98.1Very high98Very high59 Ų5938.9 Ų38.922%0.22323%0.229CC..  trans-50.9134.4-174.770.6-175.4-65.6-156.212.7111.9T274 D290 F292 S316 S331 W332T274-R314 VanDerWaalsContact CG2-NH2 3.29Å; D290-R314 IonicContact OD1-CZ 2.71Å; D290-R314 IonicContact OD1-NE 3.62Å; D290-R314 PolarHBondContact OD1-NE 3.1Å; D290-R314 IonicContact OD1-NH2 3.39Å; D290-R314 PolarHBondContact OD1-NH2 2.54Å; D290-R314 IonicContact OD2-CZ 3.73Å; D290-R314 IonicContact OD2-NH2 3.96Å; D290-R314 PolarHBondContact OD2-NH2 3.05Å; F292-R314 HydrophobicContact CD1-CB 4.34Å; R314-S316 PolarHBondContact O-N 3.21Å; R314-S331 VanDerWaalsContact O-CA 3.29Å; R314-S331 WeakPolarHBondContact O-CA 3.2Å; R314-S331 WeakPolarHBondContact O-CB 3.28Å; R314-S331 PolarHBondContact O-OG 3.28Å; R314-W332 VanDerWaalsContact CD-CE2 3.46Å; R314-W332 HydrophobicContact CG-CB 4.02Å; R314-W332 HydrophobicContact CG-CD2 3.39Å; R314-W332 HydrophobicContact CG-CE3 3.59Å; R314-W332 HydrophobicContact CG-CG 3.56Å; R314-W332 HydrophobicContact CG-CZ3 4.22Å; R314-W332 PolarHBondContact O-N 2.91Å; R314-W332 VanDerWaalsContact O-N 3.1Å
315V98.8Very high98Very high1 Ų139.5 Ų39.51%0.00624%0.238CC..EExtended strand (participates in β ladder)trans-72116169.5-179.20000105.3T274 Y289 F292 N313 T329T274-V315 VanDerWaalsContact CB-O 3.29Å; T274-V315 WeakPolarHBondContact CB-O 3.34Å; T274-V315 VanDerWaalsContact CG2-O 3.27Å; T274-V315 WeakPolarHBondContact CG2-O 3.27Å; T274-V315 PolarHBondContact OG1-O 3.25Å; Y289-V315 PolarHBondContact O-N 3.13Å; F292-V315 WeakPolarHBondContact O-CG2 3.29Å; N313-V315 PolarHBondContact O-N 3.28Å; V315-T329 HydrophobicContact CG1-CG2 4.46Å
316S98.6Very high98.1Very high15 Ų1539.6 Ų39.611%0.10524%0.24CC..EExtended strand (participates in β ladder)trans-94.9-26.9-175.653.20000112.5I58 R314 G330I58-S316 VanDerWaalsContact O-CB 3.28Å; I58-S316 WeakPolarHBondContact O-CB 3.03Å; I58-S316 PolarHBondContact O-OG 3.35Å; R314-S316 PolarHBondContact O-N 3.21Å; S316-G330 PolarHBondContact N-O 3.13Å; S316-G330 PolarHBondContact OG-O 2.79Å
317C98.5Very high98.2Very high10 Ų1039.3 Ų39.37%0.06824%0.237CC..EExtended strand (participates in β ladder)trans-152.2152.7-178.853.90000110.7M61 G330M61-C317 HydrophobicContact CG-CB 4.17Å; C317-G330 PolarHBondContact N-O 2.99Å; C317-G330 PolarHBondContact O-N 3.12Å
318L98.6Very high98.2Very high17 Ų1736.2 Ų36.29%0.08922%0.218CC..EExtended strand (participates in β ladder)trans-147.1158.3171.670.187.1000110.2S275 A277 L286 A328 T329S275-L318 WeakPolarHBondContact OG-CD2 3.41Å; S275-L318 PolarHBondContact OG-N 2.69Å; A277-L318 HydrophobicContact CB-CD1 3.29Å; L286-L318 HydrophobicContact CB-CD1 4.27Å; L318-A328 CarbonylContact C-O 3.56Å; L318-A328 WeakPolarHBondContact CA-O 3.19Å; L318-T329 HydrophobicContact CB-CG2 4.13Å
319G98.5Very high98.2Very high12 Ų1236.1 Ų36.112%0.12422%0.217CC..EExtended strand (participates in β ladder)trans-157.4141.5175.500000111.4W63 V327 A328W63-G319 PolarHBondContact NE1-O 3.32Å; G319-V327 CarbonylContact O-C 3.53Å; G319-V327 WeakPolarHBondContact O-CA 3.27Å; G319-V327 WeakPolarHBondContact O-CG2 3.34Å; G319-A328 PolarHBondContact N-O 3.16Å; G319-A328 PolarHBondContact O-N 2.7Å
320V98.8Very high98.3Very high25 Ų2533 Ų3315%0.15219%0.192CC..EExtended strand (participates in β ladder)trans-97.7143.6172.2-177.10000108.3A277 F278 L286 V327A277-V320 HydrophobicContact CB-CG2 4.08Å; F278-V320 WeakPolarHBondContact O-CG2 3.05Å; L286-V320 HydrophobicContact CD1-CG2 3.98Å; V320-V327 HydrophobicContact CG2-CB 4.3Å; V320-V327 HydrophobicContact CG2-CG2 4.22Å
321T98.7Very high98.4Very high5 Ų531.7 Ų31.73%0.03118%0.178CC..  trans-68151.917554.40000111.8W63 D323 G324 M325 A326W63-T321 HydrophobicContact CD2-CG2 3.65Å; W63-T321 HydrophobicContact CE3-CG2 3.79Å; W63-T321 HydrophobicContact CG-CG2 4.21Å; W63-T321 HydrophobicContact CH2-CG2 3.91Å; W63-T321 HydrophobicContact CZ2-CG2 3.74Å; W63-T321 HydrophobicContact CZ3-CG2 3.92Å; T321-D323 VanDerWaalsContact CB-OD1 3.22Å; T321-D323 WeakPolarHBondContact CB-OD1 3.4Å; T321-D323 PolarHBondContact O-N 2.88Å; T321-D323 PolarHBondContact OG1-OD1 3.49Å; T321-G324 WeakPolarHBondContact O-CA 3.39Å; T321-G324 PolarHBondContact O-N 3.3Å; T321-G324 PolarHBondContact OG1-N 2.84Å; T321-M325 PolarHBondContact OG1-N 2.76Å; T321-M325 VanDerWaalsContact OG1-N 3.08Å; T321-A326 HydrophobicContact CG2-CB 4.2Å; T321-A326 PolarHBondContact N-O 3.17Å; T321-A326 PolarHBondContact OG1-N 3.25Å; T321-A326 VanDerWaalsContact OG1-N 3.13Å; T321-A326 PolarHBondContact OG1-O 3.31Å
322D97.4Very high98.4Very high89 Ų8933.5 Ų33.548%0.47618%0.184SC..THydrogen-bonded Turntrans-60.4-31.4-179.8-70.6-4000112.6T65 S67 K280 G324T65-D322 WeakPolarHBondContact CA-OD2 3.47Å; S67-D322 PolarHBondContact OG-N 3.25Å; K280-D322 PolarHBondContact NZ-O 3.38Å; D322-G324 VanDerWaalsContact C-N 3.32Å
323D97.8Very high98.4Very high57 Ų5728.2 Ų28.231%0.30516%0.156SC..THydrogen-bonded Turntrans-79.9-8.717469.91.4000114.2S67 K280 T321 M325S67-D323 VanDerWaalsContact CB-CG 3.48Å; S67-D323 WeakPolarHBondContact CB-OD2 3.41Å; S67-D323 PolarHBondContact OG-N 3.47Å; K280-D323 WeakPolarHBondContact CD-O 3.42Å; T321-D323 VanDerWaalsContact CB-OD1 3.22Å; T321-D323 WeakPolarHBondContact CB-OD1 3.4Å; T321-D323 PolarHBondContact O-N 2.88Å; T321-D323 PolarHBondContact OG1-OD1 3.49Å; D323-M325 VanDerWaalsContact C-N 3.27Å; D323-M325 HydrophobicContact CB-CG 4.19Å; D323-M325 PolarHBondContact O-N 3.03Å; D323-M325 VanDerWaalsContact OD1-CB 3.26Å; D323-M325 WeakPolarHBondContact OD1-CB 3.49Å; D323-M325 WeakPolarHBondContact OD1-CG 3.48Å; D323-M325 PolarHBondContact OD1-N 3.03Å; D323-M325 WeakPolarHBondContact OD2-CG 3.02Å
324G97.7Very high98.4Very high35 Ų3527 Ų2736%0.36115%0.152SC..SBendtrans72.89.4-178.300000115.3T321 D322T321-G324 WeakPolarHBondContact O-CA 3.39Å; T321-G324 PolarHBondContact O-N 3.3Å; T321-G324 PolarHBondContact OG1-N 2.84Å; D322-G324 VanDerWaalsContact C-N 3.32Å
325M97.8Very high98.4Very high129 Ų12927.3 Ų27.364%0.63516%0.155SC*.SBendtrans-75.9-24.7-174.7-68.9-67.3168.200114.3T321 D323 N340T321-M325 PolarHBondContact OG1-N 2.76Å; T321-M325 VanDerWaalsContact OG1-N 3.08Å; D323-M325 VanDerWaalsContact C-N 3.27Å; D323-M325 HydrophobicContact CB-CG 4.19Å; D323-M325 PolarHBondContact O-N 3.03Å; D323-M325 VanDerWaalsContact OD1-CB 3.26Å; D323-M325 WeakPolarHBondContact OD1-CB 3.49Å; D323-M325 WeakPolarHBondContact OD1-CG 3.48Å; D323-M325 PolarHBondContact OD1-N 3.03Å; D323-M325 WeakPolarHBondContact OD2-CG 3.02Å; M325-N340 VanDerWaalsContact O-CB 3.27Å; M325-N340 WeakPolarHBondContact O-CB 3.29Å
326A98.3Very high98.4Very high14 Ų1427.3 Ų27.312%0.11616%0.155CC..  trans-149157-178.300000112.6T321 I338 W339T321-A326 HydrophobicContact CG2-CB 4.2Å; T321-A326 PolarHBondContact N-O 3.17Å; T321-A326 PolarHBondContact OG1-N 3.25Å; T321-A326 VanDerWaalsContact OG1-N 3.13Å; T321-A326 PolarHBondContact OG1-O 3.31Å; A326-I338 HydrophobicContact CB-CG2 3.78Å; A326-W339 WeakPolarHBondContact CA-O 3.17Å
327V98.6Very high98.4Very high1 Ų128 Ų281%0.00616%0.156CC..EExtended strand (participates in β ladder)trans-115.2137.9164.258.20000109M45 L286 L308 G319 V320 I338 W339M45-V327 HydrophobicContact CE-CG1 3.99Å; M45-V327 HydrophobicContact SD-CG1 3.88Å; L286-V327 HydrophobicContact CD2-CB 4.14Å; L286-V327 HydrophobicContact CD2-CG1 4.04Å; L286-V327 HydrophobicContact CD2-CG2 3.9Å; L308-V327 HydrophobicContact CD1-CG1 4.06Å; G319-V327 CarbonylContact O-C 3.53Å; G319-V327 WeakPolarHBondContact O-CA 3.27Å; G319-V327 WeakPolarHBondContact O-CG2 3.34Å; V320-V327 HydrophobicContact CG2-CB 4.3Å; V320-V327 HydrophobicContact CG2-CG2 4.22Å; V327-I338 CarbonylContact O-C 3.55Å; V327-I338 WeakPolarHBondContact O-CA 3.42Å; V327-W339 HydrophobicContact CG1-CB 3.64Å; V327-W339 HydrophobicContact CG1-CG 4.07Å; V327-W339 PolarHBondContact N-O 3.36Å; V327-W339 PolarHBondContact O-N 3.22Å
328A98.8Very high98.5Very high0 Ų028 Ų280%016%0.155CC..EExtended strand (participates in β ladder)trans-105.6140.6166.600000110.2M61 W63 L318 G319 K337 I338M61-A328 HydrophobicContact CE-CB 3.46Å; M61-A328 VanDerWaalsContact CE-CB 3.46Å; M61-A328 HydrophobicContact SD-CB 4.25Å; W63-A328 HydrophobicContact CH2-CB 4.42Å; W63-A328 HydrophobicContact CZ2-CB 3.4Å; L318-A328 CarbonylContact C-O 3.56Å; L318-A328 WeakPolarHBondContact CA-O 3.19Å; G319-A328 PolarHBondContact N-O 3.16Å; G319-A328 PolarHBondContact O-N 2.7Å; A328-K337 CarbonylContact C-O 3.54Å; A328-K337 VanDerWaalsContact CA-O 3.25Å; A328-K337 WeakPolarHBondContact CA-O 3.24Å; A328-I338 HydrophobicContact CB-CG1 4.47Å
329T98.9Very high98.5Very high1 Ų127.6 Ų27.61%0.00615%0.152CC..EExtended strand (participates in β ladder)trans-122.8133.4169.857.80000109C294 H311 V315 L318 L336 K337 W339C294-T329 HydrophobicContact CB-CG2 4.48Å; H311-T329 PolarHBondContact NE2-OG1 2.88Å; V315-T329 HydrophobicContact CG1-CG2 4.46Å; L318-T329 HydrophobicContact CB-CG2 4.13Å; T329-L336 CarbonylContact O-C 3.58Å; T329-L336 WeakPolarHBondContact O-CA 3.47Å; T329-K337 PolarHBondContact N-O 3.42Å; T329-K337 PolarHBondContact O-N 3.35Å; T329-W339 PolarHBondContact OG1-NE1 3.4Å
330G98.8Very high98.2Very high0 Ų031.6 Ų31.60%017%0.171CC..EExtended strand (participates in β ladder)trans-112.5144.7171.400000110.2S316 C317S316-G330 PolarHBondContact N-O 3.13Å; S316-G330 PolarHBondContact OG-O 2.79Å; C317-G330 PolarHBondContact N-O 2.99Å; C317-G330 PolarHBondContact O-N 3.12Å
331S98.8Very high98.1Very high0 Ų031.9 Ų31.90%017%0.172CC..EExtended strand (participates in β ladder)trans-137.5164-174.5167.40000112.3I58 H311 N313 R314 D333 S334 F335I58-S331 WeakPolarHBondContact CB-O 3.43Å; I58-S331 PolarHBondContact N-O 3.43Å; H311-S331 VanDerWaalsContact CG-CB 3.48Å; H311-S331 WeakPolarHBondContact ND1-CB 3.47Å; N313-S331 PolarHBondContact O-OG 2.81Å; R314-S331 VanDerWaalsContact O-CA 3.29Å; R314-S331 WeakPolarHBondContact O-CA 3.2Å; R314-S331 WeakPolarHBondContact O-CB 3.28Å; R314-S331 PolarHBondContact O-OG 3.28Å; S331-D333 VanDerWaalsContact CB-OD1 3.29Å; S331-D333 WeakPolarHBondContact CB-OD1 2.88Å; S331-D333 PolarHBondContact O-N 2.78Å; S331-D333 PolarHBondContact OG-N 2.77Å; S331-D333 VanDerWaalsContact OG-N 3.16Å; S331-D333 PolarHBondContact OG-OD1 3.36Å; S331-S334 PolarHBondContact O-N 3.45Å; S331-F335 PolarHBondContact N-O 3.43Å
332W98.7Very high98.1Very high50 Ų5033.3 Ų33.319%0.18918%0.179CC..THydrogen-bonded Turntrans-65-8.8169.4-77.814.6000114.1K57 Y59 N313 R314 S334K57-W332 HydrophobicContact CB-CB 4.21Å; K57-W332 HydrophobicContact CB-CD2 4.47Å; K57-W332 HydrophobicContact CB-CG 3.89Å; K57-W332 HydrophobicContact CD-CB 4.33Å; K57-W332 HydrophobicContact CD-CD2 3.67Å; K57-W332 HydrophobicContact CD-CE3 3.97Å; K57-W332 HydrophobicContact CD-CG 3.88Å; K57-W332 HydrophobicContact CG-CB 3.89Å; K57-W332 HydrophobicContact CG-CD2 4.17Å; K57-W332 HydrophobicContact CG-CG 3.82Å; Y59-W332 HydrophobicContact CE1-CZ2 4.5Å; Y59-W332 HydrophobicContact CE2-CZ2 4.34Å; Y59-W332 AromaticContact CE2-NE1 3.63Å; Y59-W332 AromaticContact CZ-CZ2 3.86Å; Y59-W332 AromaticContact CZ-NE1 3.9Å; Y59-W332 WeakPolarHBondContact OH-CZ2 3.43Å; N313-W332 HydrophobicContact CB-CB 3.9Å; R314-W332 VanDerWaalsContact CD-CE2 3.46Å; R314-W332 HydrophobicContact CG-CB 4.02Å; R314-W332 HydrophobicContact CG-CD2 3.39Å; R314-W332 HydrophobicContact CG-CE3 3.59Å; R314-W332 HydrophobicContact CG-CG 3.56Å; R314-W332 HydrophobicContact CG-CZ3 4.22Å; R314-W332 PolarHBondContact O-N 2.91Å; R314-W332 VanDerWaalsContact O-N 3.1Å; W332-S334 PolarHBondContact O-N 3.29Å
333D98.4Very high98.1Very high18 Ų1830.2 Ų30.210%0.09616%0.163CC..THydrogen-bonded Turntrans-74.93.7170.571.46.4000114.1H311 D312 N313 S331 F335H311-D333 WeakPolarHBondContact CA-OD2 3.41Å; H311-D333 WeakPolarHBondContact CB-OD2 3.44Å; H311-D333 IonicContact CE1-OD1 3.98Å; H311-D333 IonicContact CE1-OD2 3.94Å; H311-D333 IonicContact CG-OD2 3.48Å; H311-D333 IonicContact ND1-OD1 3.35Å; H311-D333 PolarHBondContact ND1-OD1 2.87Å; H311-D333 IonicContact ND1-OD2 2.79Å; H311-D333 PolarHBondContact ND1-OD2 3.13Å; D312-D333 HydrophobicContact CB-CB 4.39Å; D312-D333 PolarHBondContact N-OD2 3.06Å; N313-D333 HydrophobicContact CB-CB 4.09Å; S331-D333 VanDerWaalsContact CB-OD1 3.29Å; S331-D333 WeakPolarHBondContact CB-OD1 2.88Å; S331-D333 PolarHBondContact O-N 2.78Å; S331-D333 PolarHBondContact OG-N 2.77Å; S331-D333 VanDerWaalsContact OG-N 3.16Å; S331-D333 PolarHBondContact OG-OD1 3.36Å; D333-F335 VanDerWaalsContact C-N 3.27Å; D333-F335 HydrophobicContact CB-CD2 4.19Å; D333-F335 VanDerWaalsContact O-CD2 3.25Å; D333-F335 WeakPolarHBondContact O-CD2 3.39Å; D333-F335 WeakPolarHBondContact O-CE2 3.25Å; D333-F335 PolarHBondContact O-N 2.84Å; D333-F335 WeakPolarHBondContact OD1-CB 3.13Å; D333-F335 PolarHBondContact OD1-N 3Å
334S98.4Very high98.2Very high29 Ų2928.6 Ų28.620%0.20316%0.155CC..SBendtrans73.56.7-179.5-5.30000115.2A56 I58 S331 W332A56-S334 WeakPolarHBondContact O-CB 3.46Å; I58-S334 VanDerWaalsContact CD1-C 3.41Å; I58-S334 WeakPolarHBondContact CD1-O 3.36Å; S331-S334 PolarHBondContact O-N 3.45Å; W332-S334 PolarHBondContact O-N 3.29Å
335F98.5Very high98.2Very high66 Ų6628.3 Ų28.329%0.28914%0.142SC..  trans-108.2147.2179.6-59.2-65.6000112.4T50 R52 I58 H311 S331 D333T50-F335 HydrophobicContact CG2-CB 4.33Å; T50-F335 HydrophobicContact CG2-CD1 4.15Å; T50-F335 HydrophobicContact CG2-CG 4.39Å; R52-F335 HydrophobicContact CB-CE1 4.4Å; R52-F335 HydrophobicContact CG-CD1 3.86Å; R52-F335 HydrophobicContact CG-CE1 3.76Å; I58-F335 WeakPolarHBondContact CD1-O 3.43Å; H311-F335 PolarHBondContact CE1-O 2.88Å; S331-F335 PolarHBondContact N-O 3.43Å; D333-F335 VanDerWaalsContact C-N 3.27Å; D333-F335 HydrophobicContact CB-CD2 4.19Å; D333-F335 VanDerWaalsContact O-CD2 3.25Å; D333-F335 WeakPolarHBondContact O-CD2 3.39Å; D333-F335 WeakPolarHBondContact O-CE2 3.25Å; D333-F335 PolarHBondContact O-N 2.84Å; D333-F335 WeakPolarHBondContact OD1-CB 3.13Å; D333-F335 PolarHBondContact OD1-N 3Å
336L98.8Very high98.2Very high0 Ų021.5 Ų21.50%011%0.109CC..EExtended strand (participates in β ladder)trans-106.2139.8157.5-57.992.4000109.7T50 L51 I58 M61 L70 W82 T329T50-L336 CarbonylContact C-O 3.6Å; T50-L336 WeakPolarHBondContact CA-O 3.41Å; L51-L336 HydrophobicContact CB-CB 4.08Å; L51-L336 HydrophobicContact CB-CD1 4.44Å; L51-L336 HydrophobicContact CD1-CB 4.08Å; L51-L336 HydrophobicContact CG-CB 4.3Å; L51-L336 PolarHBondContact N-O 3.23Å; L51-L336 PolarHBondContact O-N 2.79Å; I58-L336 HydrophobicContact CD1-CD1 3.43Å; I58-L336 VanDerWaalsContact CD1-CD1 3.43Å; I58-L336 HydrophobicContact CD1-CG 3.87Å; I58-L336 HydrophobicContact CG1-CD1 4.44Å; M61-L336 HydrophobicContact CB-CD2 3.87Å; M61-L336 HydrophobicContact CG-CD2 4.29Å; L70-L336 HydrophobicContact CD1-CD2 3.8Å; W82-L336 HydrophobicContact CZ2-CD1 4.32Å; T329-L336 CarbonylContact O-C 3.58Å; T329-L336 WeakPolarHBondContact O-CA 3.47Å
337K98.8Very high98.2Very high30 Ų3022.1 Ų22.113%0.1311%0.108CC..EExtended strand (participates in β ladder)trans-120.6137.2175.1-68.1175.9-160.9-103.30109.7T47 R49 T50 G310 A328 T329 W339T47-K337 HydrophobicContact CG2-CB 3.97Å; T47-K337 HydrophobicContact CG2-CD 4.29Å; T47-K337 HydrophobicContact CG2-CG 4.04Å; R49-K337 WeakPolarHBondContact O-CA 3.38Å; T50-K337 HydrophobicContact CG2-CG 4.48Å; G310-K337 WeakPolarHBondContact O-CE 3.33Å; G310-K337 PolarHBondContact O-NZ 2.82Å; A328-K337 CarbonylContact C-O 3.54Å; A328-K337 VanDerWaalsContact CA-O 3.25Å; A328-K337 WeakPolarHBondContact CA-O 3.24Å; T329-K337 PolarHBondContact N-O 3.42Å; T329-K337 PolarHBondContact O-N 3.35Å; K337-W339 HydrophobicContact CB-CZ2 3.97Å; K337-W339 HydrophobicContact CD-CH2 4.25Å; K337-W339 HydrophobicContact CD-CZ2 3.74Å; K337-W339 PolarHBondContact O-NE1 3.3Å
338I98.7Very high98.2Very high10 Ų1023.7 Ų23.75%0.05112%0.116CC..EExtended strand (participates in β ladder)trans-107.4127174.3-60.2158.9000107.8T47 R48 R49 L51 W63 S84 A326 V327 A328T47-I338 CarbonylContact C-O 3.54Å; T47-I338 WeakPolarHBondContact CA-O 3.29Å; R48-I338 PolarHBondContact N-O 3.37Å; R49-I338 HydrophobicContact CB-CB 4.1Å; R49-I338 HydrophobicContact CB-CD1 3.84Å; R49-I338 HydrophobicContact CB-CG1 4.38Å; R49-I338 HydrophobicContact CG-CD1 4.28Å; R49-I338 PolarHBondContact N-O 3.36Å; R49-I338 PolarHBondContact O-N 3.16Å; L51-I338 HydrophobicContact CD1-CD1 4.15Å; L51-I338 HydrophobicContact CD2-CD1 4.22Å; L51-I338 HydrophobicContact CG-CD1 4.27Å; W63-I338 HydrophobicContact CH2-CD1 4.36Å; W63-I338 HydrophobicContact CH2-CG1 4.3Å; S84-I338 VanDerWaalsContact CB-CD1 3.44Å; A326-I338 HydrophobicContact CB-CG2 3.78Å; V327-I338 CarbonylContact O-C 3.55Å; V327-I338 WeakPolarHBondContact O-CA 3.42Å; A328-I338 HydrophobicContact CB-CG1 4.47Å
339W98.7Very high98.1Very high8 Ų825.7 Ų25.73%0.0313%0.126CC..EExtended strand (participates in β ladder)trans-119142.4-175.7-4073.8000110.6M45 R46 T47 L308 A326 V327 T329 K337M45-W339 HydrophobicContact CB-CB 4.09Å; M45-W339 HydrophobicContact SD-CB 4.44Å; R46-W339 WeakPolarHBondContact O-CA 3.42Å; T47-W339 WeakPolarHBondContact OG1-CH2 3.38Å; T47-W339 WeakPolarHBondContact OG1-CZ3 3.13Å; L308-W339 HydrophobicContact CB-CD2 4.28Å; L308-W339 HydrophobicContact CB-CE3 4.21Å; L308-W339 HydrophobicContact CB-CH2 4.09Å; L308-W339 HydrophobicContact CB-CZ2 4.15Å; L308-W339 HydrophobicContact CB-CZ3 4.12Å; L308-W339 HydrophobicContact CD1-CD2 4.21Å; L308-W339 HydrophobicContact CD1-CG 4.15Å; L308-W339 HydrophobicContact CD2-CD2 4.43Å; L308-W339 HydrophobicContact CD2-CE3 4.13Å; A326-W339 WeakPolarHBondContact CA-O 3.17Å; V327-W339 HydrophobicContact CG1-CB 3.64Å; V327-W339 HydrophobicContact CG1-CG 4.07Å; V327-W339 PolarHBondContact N-O 3.36Å; V327-W339 PolarHBondContact O-N 3.22Å; T329-W339 PolarHBondContact OG1-NE1 3.4Å; K337-W339 HydrophobicContact CB-CZ2 3.97Å; K337-W339 HydrophobicContact CD-CH2 4.25Å; K337-W339 HydrophobicContact CD-CZ2 3.74Å; K337-W339 PolarHBondContact O-NE1 3.3Å
340N92.4Very high98.1Very high96 Ų9627.9 Ų27.951%0.51314%0.137SC..  trans-158.90163.571.913000112.9R46 R48 M325R46-N340 PolarHBondContact N-O 3.37Å; R46-N340 PolarHBondContact O-N 2.72Å; R48-N340 WeakPolarHBondContact CD-OD1 3.37Å; R48-N340 WeakPolarHBondContact CG-OD1 3.38Å; R48-N340 PolarHBondContact NE-O 2.94Å; R48-N340 PolarHBondContact NE-OD1 3.12Å; R48-N340 PolarHBondContact NH2-O 3.04Å; M325-N340 VanDerWaalsContact O-CB 3.27Å; M325-N340 WeakPolarHBondContact O-CB 3.29Å

Retrieved 340 of 340 residues in 1179 ms (Link to these results)

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