G4LWP8_SCHMA Loading...

ribose-5-phosphate isomerase

AlphaFold DB , UniProt , Accession G4LWP8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 253 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
1M54.1Low86.9Confident246 Ų24672.1 Ų72.1100%1.21240%0.398SS*.  0128.70-70.1176.6-161.700107
2I62Low87.9Confident89 Ų8972.3 Ų72.346%0.45639%0.393SS..  trans-69.2131.4175.1-60.7-179.9000107.1S4 L7 R128 L230I2-S4 PolarHBondContact O-N 3.25Å; I2-S4 VanDerWaalsContact O-N 3.16Å; I2-L7 HydrophobicContact CG2-CB 4.22Å; I2-R128 HydrophobicContact CD1-CG 4.2Å; I2-L230 HydrophobicContact CG2-CD1 4Å; I2-L230 HydrophobicContact CG2-CD2 4.22Å
3N79.6Confident88.7Confident98 Ų9869.8 Ų69.852%0.52438%0.379SS..  trans-61.6116.7174.1-177.6-11.3000108.1D5 A6 L7N3-D5 PolarHBondContact O-N 2.99Å; N3-D5 PolarHBondContact OD1-N 3.25Å; N3-D5 VanDerWaalsContact OD1-N 3.08Å; N3-A6 HydrophobicContact CB-CB 4.02Å; N3-A6 PolarHBondContact O-N 3.32Å; N3-A6 VanDerWaalsContact O-N 3.14Å; N3-L7 PolarHBondContact O-N 3.2Å; N3-L7 VanDerWaalsContact O-N 3.14Å
4S86.2Confident89.4Confident75 Ų7564.9 Ų64.952%0.52435%0.352SS..Hα-helixtrans-54.4-36.8-178.448.90000111.8I2 L7 E8I2-S4 PolarHBondContact O-N 3.25Å; I2-S4 VanDerWaalsContact O-N 3.16Å; S4-L7 PolarHBondContact O-N 3.02Å; S4-E8 PolarHBondContact O-N 3.31Å
5D92Very high90Very high115 Ų11560.5 Ų60.562%0.61533%0.329SS*.Hα-helixtrans-72.1-38.3-176-58.6-9.9000110.7N3 L7 E8 S9N3-D5 PolarHBondContact O-N 2.99Å; N3-D5 PolarHBondContact OD1-N 3.25Å; N3-D5 VanDerWaalsContact OD1-N 3.08Å; D5-L7 VanDerWaalsContact C-N 3.29Å; D5-L7 PolarHBondContact O-N 2.77Å; D5-E8 PolarHBondContact O-N 3.12Å; D5-S9 WeakPolarHBondContact O-CB 3.02Å; D5-S9 PolarHBondContact O-N 3.28Å
6A95.2Very high90.6Very high31 Ų3160 Ų6026%0.25632%0.323SS..Hα-helixtrans-64.5-36.8174.500000111.4N3 A10 L230N3-A6 HydrophobicContact CB-CB 4.02Å; N3-A6 PolarHBondContact O-N 3.32Å; N3-A6 VanDerWaalsContact O-N 3.14Å; A6-A10 WeakPolarHBondContact O-CB 2.93Å; A6-A10 PolarHBondContact O-N 2.71Å; A6-L230 HydrophobicContact CB-CD2 4.2Å
7L96.2Very high91.1Very high19 Ų1957.8 Ų57.810%0.09931%0.313CS..Hα-helixtrans-70.2-46.2177.5175.662.1000112.7I2 N3 S4 D5 S9 A10 K11 D126 R128 L230I2-L7 HydrophobicContact CG2-CB 4.22Å; N3-L7 PolarHBondContact O-N 3.2Å; N3-L7 VanDerWaalsContact O-N 3.14Å; S4-L7 PolarHBondContact O-N 3.02Å; D5-L7 VanDerWaalsContact C-N 3.29Å; D5-L7 PolarHBondContact O-N 2.77Å; L7-S9 VanDerWaalsContact C-N 3.3Å; L7-A10 WeakPolarHBondContact O-CB 3.18Å; L7-A10 PolarHBondContact O-N 3.25Å; L7-K11 PolarHBondContact O-N 2.98Å; L7-K11 VanDerWaalsContact O-N 3.08Å; L7-D126 HydrophobicContact CD1-CB 3.8Å; L7-D126 VanDerWaalsContact CD1-CG 3.49Å; L7-R128 VanDerWaalsContact CD1-CZ 3.49Å; L7-R128 VanDerWaalsContact CD1-NE 3.34Å; L7-L230 HydrophobicContact CB-CD2 4.28Å; L7-L230 HydrophobicContact CD1-CD2 4.48Å
8E97Very high91.5Very high52 Ų5254.6 Ų54.624%0.24330%0.296CS..Hα-helixtrans-65.8-37.4176.9-68.7-55.3102.500110.8S4 D5 K11 Q12 K38 Y39S4-E8 PolarHBondContact O-N 3.31Å; D5-E8 PolarHBondContact O-N 3.12Å; E8-K11 PolarHBondContact O-N 3.31Å; E8-K11 IonicContact OE1-NZ 2.7Å; E8-K11 PolarHBondContact OE1-NZ 3.47Å; E8-Q12 WeakPolarHBondContact O-CB 3.4Å; E8-Q12 PolarHBondContact O-N 2.85Å; E8-K38 IonicContact OE2-NZ 3.21Å; E8-K38 PolarHBondContact OE2-NZ 3.36Å; E8-Y39 WeakPolarHBondContact CB-OH 3.09Å; E8-Y39 PolarHBondContact OE2-OH 3.09Å
9S97.4Very high91.9Very high54 Ų5451.7 Ų51.738%0.37828%0.28SS..Hα-helixtrans-59.2-45.7171.1-178.20000111.9D5 L7 K11 Q12 I13D5-S9 WeakPolarHBondContact O-CB 3.02Å; D5-S9 PolarHBondContact O-N 3.28Å; L7-S9 VanDerWaalsContact C-N 3.3Å; S9-K11 VanDerWaalsContact C-N 3.35Å; S9-K11 PolarHBondContact O-N 2.85Å; S9-Q12 PolarHBondContact O-N 3.11Å; S9-Q12 VanDerWaalsContact O-N 3.11Å; S9-I13 WeakPolarHBondContact O-CG1 3.28Å; S9-I13 PolarHBondContact O-N 3.15Å
10A98.2Very high92.2Very high1 Ų152 Ų521%0.00829%0.286CS..Hα-helixtrans-57.6-44.7176.200000112.2A6 L7 Q12 I13 A14 G228 L230A6-A10 WeakPolarHBondContact O-CB 2.93Å; A6-A10 PolarHBondContact O-N 2.71Å; L7-A10 WeakPolarHBondContact O-CB 3.18Å; L7-A10 PolarHBondContact O-N 3.25Å; A10-Q12 VanDerWaalsContact C-N 3.34Å; A10-Q12 PolarHBondContact O-N 3.32Å; A10-I13 WeakPolarHBondContact O-CG1 3.4Å; A10-A14 WeakPolarHBondContact O-CB 3.39Å; A10-A14 PolarHBondContact O-N 2.83Å; A10-G228 VanDerWaalsContact O-CA 3.31Å; A10-G228 WeakPolarHBondContact O-CA 3.42Å; A10-L230 HydrophobicContact CB-CD2 4.3Å
11K98.3Very high92.5Very high13 Ų1353 Ų536%0.05729%0.291CS..Hα-helixtrans-60.9-43.9174.6-69.1175.2-174.3168.40111.8L7 E8 S9 A14 C15 T35 T36 Y39 D126L7-K11 PolarHBondContact O-N 2.98Å; L7-K11 VanDerWaalsContact O-N 3.08Å; E8-K11 PolarHBondContact O-N 3.31Å; E8-K11 IonicContact OE1-NZ 2.7Å; E8-K11 PolarHBondContact OE1-NZ 3.47Å; S9-K11 VanDerWaalsContact C-N 3.35Å; S9-K11 PolarHBondContact O-N 2.85Å; K11-A14 PolarHBondContact O-N 2.81Å; K11-C15 PolarHBondContact O-N 3.18Å; K11-C15 PolarHBondContact O-SG 3.49Å; K11-T35 PolarHBondContact NZ-OG1 3.22Å; K11-T36 HydrophobicContact CB-CG2 4.17Å; K11-T36 HydrophobicContact CG-CG2 4.32Å; K11-Y39 HydrophobicContact CB-CD2 3.84Å; K11-Y39 HydrophobicContact CB-CE2 3.88Å; K11-Y39 HydrophobicContact CD-CE2 4.22Å; K11-D126 HydrophobicContact CG-CB 4.29Å
12Q98.3Very high94.6Very high74 Ų7443.7 Ų43.735%0.34624%0.243SC..Hα-helixtrans-65.1-48.1-177.6-172.1175.18.700111.9E8 S9 A10 A14 C15 H16 Y39E8-Q12 WeakPolarHBondContact O-CB 3.4Å; E8-Q12 PolarHBondContact O-N 2.85Å; S9-Q12 PolarHBondContact O-N 3.11Å; S9-Q12 VanDerWaalsContact O-N 3.11Å; A10-Q12 VanDerWaalsContact C-N 3.34Å; A10-Q12 PolarHBondContact O-N 3.32Å; Q12-A14 VanDerWaalsContact C-N 3.3Å; Q12-A14 PolarHBondContact O-N 2.93Å; Q12-C15 WeakPolarHBondContact O-CB 3.48Å; Q12-C15 PolarHBondContact O-N 3.41Å; Q12-H16 WeakPolarHBondContact CG-NE2 3.38Å; Q12-H16 PolarHBondContact O-CD2 3.39Å; Q12-H16 PolarHBondContact O-N 2.91Å; Q12-Y39 HydrophobicContact CB-CD1 4.07Å; Q12-Y39 HydrophobicContact CB-CE1 4.39Å; Q12-Y39 HydrophobicContact CB-CG 4.16Å; Q12-Y39 HydrophobicContact CG-CD1 4.06Å; Q12-Y39 HydrophobicContact CG-CG 4.41Å
13I98.4Very high96.3Very high41 Ų4140.1 Ų40.121%0.2122%0.224CC..Hα-helixtrans-63.9-35.8179.163.7176.8000112.2S9 A10 H16 S17 G232 T233 V234S9-I13 WeakPolarHBondContact O-CG1 3.28Å; S9-I13 PolarHBondContact O-N 3.15Å; A10-I13 WeakPolarHBondContact O-CG1 3.4Å; I13-H16 PolarHBondContact O-N 2.79Å; I13-S17 WeakPolarHBondContact O-CB 3.36Å; I13-S17 PolarHBondContact O-N 3.18Å; I13-G232 WeakPolarHBondContact CD1-O 3.48Å; I13-T233 WeakPolarHBondContact CD1-O 3.29Å; I13-V234 HydrophobicContact CB-CG2 4.12Å; I13-V234 HydrophobicContact CD1-CG2 4.1Å; I13-V234 HydrophobicContact CG1-CG2 3.88Å
14A98.8Very high97.2Very high0 Ų041.4 Ų41.40%023%0.227CC..Hα-helixtrans-65.4-43.3175.800000110.9A10 K11 Q12 S17 A18 I124A10-A14 WeakPolarHBondContact O-CB 3.39Å; A10-A14 PolarHBondContact O-N 2.83Å; K11-A14 PolarHBondContact O-N 2.81Å; Q12-A14 VanDerWaalsContact C-N 3.3Å; Q12-A14 PolarHBondContact O-N 2.93Å; A14-S17 PolarHBondContact O-N 2.98Å; A14-A18 WeakPolarHBondContact O-CB 3.35Å; A14-A18 PolarHBondContact O-N 3.4Å; A14-I124 HydrophobicContact CB-CG2 3.6Å
15C98.8Very high97.8Very high0 Ų041.5 Ų41.50%022%0.222CC..Hα-helixtrans-61.2-50.8174.2-67.30000111.3K11 Q12 S17 A18 I19 T36 A40K11-C15 PolarHBondContact O-N 3.18Å; K11-C15 PolarHBondContact O-SG 3.49Å; Q12-C15 WeakPolarHBondContact O-CB 3.48Å; Q12-C15 PolarHBondContact O-N 3.41Å; C15-S17 VanDerWaalsContact C-N 3.28Å; C15-S17 PolarHBondContact O-N 2.91Å; C15-A18 PolarHBondContact O-N 2.81Å; C15-I19 WeakPolarHBondContact O-CB 3.25Å; C15-I19 VanDerWaalsContact O-CG1 3.28Å; C15-I19 WeakPolarHBondContact O-CG1 3.37Å; C15-I19 PolarHBondContact O-N 2.79Å; C15-T36 PolarHBondContact SG-O 3Å; C15-A40 HydrophobicContact CB-CB 4.15Å
16H98.7Very high98.1Very high52 Ų5241.6 Ų41.624%0.24122%0.222CC..Hα-helixtrans-59.1-41.5-179.3-71-162.4000111.7Q12 I13 S20 Y43Q12-H16 WeakPolarHBondContact CG-NE2 3.38Å; Q12-H16 PolarHBondContact O-CD2 3.39Å; Q12-H16 PolarHBondContact O-N 2.91Å; I13-H16 PolarHBondContact O-N 2.79Å; H16-S20 VanDerWaalsContact O-CB 3.25Å; H16-S20 WeakPolarHBondContact O-CB 3.36Å; H16-S20 PolarHBondContact O-N 3.41Å; H16-S20 PolarHBondContact O-OG 3.45Å; H16-Y43 HydrophobicContact CB-CD1 4.14Å; H16-Y43 HydrophobicContact CB-CE1 4.01Å; H16-Y43 AromaticContact CD2-CD1 3.83Å; H16-Y43 AromaticContact CD2-CD2 3.83Å; H16-Y43 AromaticContact CD2-CG 3.48Å; H16-Y43 VanDerWaalsContact CD2-CG 3.48Å; H16-Y43 AromaticContact CE1-CD2 3.92Å; H16-Y43 AromaticContact CG-CG 3.95Å; H16-Y43 AromaticContact NE2-CD2 3.77Å; H16-Y43 AromaticContact NE2-CG 3.81Å
17S98.7Very high98.2Very high22 Ų2241 Ų4115%0.15421%0.214CC..Hα-helixtrans-67.6-41.7177.3-174.70000112.6I13 A14 C15 D21 Y226 K236I13-S17 WeakPolarHBondContact O-CB 3.36Å; I13-S17 PolarHBondContact O-N 3.18Å; A14-S17 PolarHBondContact O-N 2.98Å; C15-S17 VanDerWaalsContact C-N 3.28Å; C15-S17 PolarHBondContact O-N 2.91Å; S17-D21 WeakPolarHBondContact O-CB 3.32Å; S17-D21 PolarHBondContact O-N 3.11Å; S17-Y226 WeakPolarHBondContact OG-CE1 3.33Å; S17-K236 VanDerWaalsContact OG-CE 3.27Å; S17-K236 WeakPolarHBondContact OG-CE 3.48Å; S17-K236 PolarHBondContact OG-NZ 2.87Å
18A98.7Very high98.3Very high0 Ų041.9 Ų41.90%022%0.219CC..Hα-helixtrans-64.9-48.2178.200000111.2A14 C15 S20 D21 W22 F88 I122 I124 Y226A14-A18 WeakPolarHBondContact O-CB 3.35Å; A14-A18 PolarHBondContact O-N 3.4Å; C15-A18 PolarHBondContact O-N 2.81Å; A18-S20 PolarHBondContact O-N 3.48Å; A18-D21 PolarHBondContact O-N 2.83Å; A18-W22 WeakPolarHBondContact O-CB 3.33Å; A18-W22 VanDerWaalsContact O-CD1 3.3Å; A18-W22 PolarHBondContact O-N 3.36Å; A18-F88 HydrophobicContact CB-CD1 4.24Å; A18-F88 HydrophobicContact CB-CE1 4.22Å; A18-I122 HydrophobicContact CB-CG2 4.12Å; A18-I124 HydrophobicContact CB-CD1 3.68Å; A18-I124 HydrophobicContact CB-CG1 3.84Å; A18-Y226 HydrophobicContact CB-CD1 3.99Å; A18-Y226 HydrophobicContact CB-CD2 3.75Å; A18-Y226 HydrophobicContact CB-CE1 4.33Å; A18-Y226 HydrophobicContact CB-CE2 4.14Å; A18-Y226 HydrophobicContact CB-CG 3.7Å
19I98.8Very high98.4Very high0 Ų039.4 Ų39.40%021%0.207CC..Hα-helixtrans-65.5-40.3180-62.1-48.5000111.3C15 D21 W22 L23 A40 Y43 I44 K47 F88C15-I19 WeakPolarHBondContact O-CB 3.25Å; C15-I19 VanDerWaalsContact O-CG1 3.28Å; C15-I19 WeakPolarHBondContact O-CG1 3.37Å; C15-I19 PolarHBondContact O-N 2.79Å; I19-D21 VanDerWaalsContact C-N 3.25Å; I19-D21 PolarHBondContact O-N 3.39Å; I19-W22 PolarHBondContact O-N 2.95Å; I19-L23 HydrophobicContact CG2-CB 3.78Å; I19-L23 HydrophobicContact CG2-CD2 3.69Å; I19-L23 HydrophobicContact CG2-CG 4.36Å; I19-L23 WeakPolarHBondContact O-CB 3.49Å; I19-L23 PolarHBondContact O-N 3.43Å; I19-A40 HydrophobicContact CD1-CB 4.31Å; I19-A40 HydrophobicContact CG1-CB 4.33Å; I19-Y43 HydrophobicContact CB-CD1 3.76Å; I19-Y43 HydrophobicContact CB-CE1 4.17Å; I19-Y43 HydrophobicContact CG1-CD1 4.36Å; I19-Y43 HydrophobicContact CG2-CD1 3.72Å; I19-Y43 HydrophobicContact CG2-CE1 4.1Å; I19-I44 HydrophobicContact CD1-CD1 3.66Å; I19-I44 HydrophobicContact CD1-CG1 3.71Å; I19-I44 HydrophobicContact CG1-CD1 4.33Å; I19-I44 HydrophobicContact CG1-CG1 3.94Å; I19-I44 HydrophobicContact CG2-CG1 3.74Å; I19-K47 HydrophobicContact CG2-CD 4.07Å; I19-F88 HydrophobicContact CD1-CD1 3.79Å; I19-F88 HydrophobicContact CD1-CD2 3.61Å; I19-F88 HydrophobicContact CD1-CE1 3.73Å; I19-F88 HydrophobicContact CD1-CE2 3.54Å; I19-F88 HydrophobicContact CD1-CG 3.72Å; I19-F88 HydrophobicContact CD1-CZ 3.59Å
20S98.5Very high98.4Very high58 Ų5836.9 Ų36.941%0.40619%0.189SC..Hα-helixtrans-63.5-32.8178.5-610000113.2H16 A18 Y43H16-S20 VanDerWaalsContact O-CB 3.25Å; H16-S20 WeakPolarHBondContact O-CB 3.36Å; H16-S20 PolarHBondContact O-N 3.41Å; H16-S20 PolarHBondContact O-OG 3.45Å; A18-S20 PolarHBondContact O-N 3.48Å; S20-Y43 PolarHBondContact OG-OH 3.42Å
21D98.4Very high98.5Very high73 Ų7336.9 Ų36.939%0.3919%0.189SC..Hα-helixtrans-81.7-24.2-178.1-73.21.6000112.9S17 A18 I19 Y226 K236S17-D21 WeakPolarHBondContact O-CB 3.32Å; S17-D21 PolarHBondContact O-N 3.11Å; A18-D21 PolarHBondContact O-N 2.83Å; I19-D21 VanDerWaalsContact C-N 3.25Å; I19-D21 PolarHBondContact O-N 3.39Å; D21-Y226 VanDerWaalsContact CB-OH 3.31Å; D21-Y226 WeakPolarHBondContact CB-OH 3.46Å; D21-Y226 WeakPolarHBondContact OD2-CE1 3.49Å; D21-Y226 VanDerWaalsContact OD2-CZ 3.27Å; D21-Y226 PolarHBondContact OD2-OH 3.37Å; D21-K236 IonicContact OD1-NZ 2.82Å; D21-K236 PolarHBondContact OD1-NZ 3.05Å; D21-K236 WeakPolarHBondContact OD2-CE 3.18Å; D21-K236 IonicContact OD2-NZ 2.88Å; D21-K236 PolarHBondContact OD2-NZ 2.99Å
22W98.1Very high98.5Very high51 Ų5136.2 Ų36.219%0.19319%0.187CC..Hα-helixtrans-127.8-18-165.5-7188.1000115.8A18 I19 E24 Q27 V86 F88 D120 I122 R224 Y226A18-W22 WeakPolarHBondContact O-CB 3.33Å; A18-W22 VanDerWaalsContact O-CD1 3.3Å; A18-W22 PolarHBondContact O-N 3.36Å; I19-W22 PolarHBondContact O-N 2.95Å; W22-E24 PolarHBondContact O-N 3.43Å; W22-Q27 PolarHBondContact O-NE2 3.38Å; W22-Q27 PolarHBondContact O-OE1 2.97Å; W22-Q27 VanDerWaalsContact O-OE1 3.12Å; W22-V86 HydrophobicContact CB-CG2 4.28Å; W22-V86 HydrophobicContact CE3-CG2 4.43Å; W22-F88 HydrophobicContact CB-CE1 3.8Å; W22-F88 HydrophobicContact CB-CZ 3.55Å; W22-F88 HydrophobicContact CG-CE1 4.37Å; W22-D120 HydrophobicContact CE3-CB 4.17Å; W22-D120 HydrophobicContact CZ3-CB 3.83Å; W22-D120 VanDerWaalsContact CZ3-CG 3.45Å; W22-I122 HydrophobicContact CD2-CD1 3.79Å; W22-I122 HydrophobicContact CD2-CG1 4.16Å; W22-I122 HydrophobicContact CE3-CD1 4.17Å; W22-I122 HydrophobicContact CG-CD1 4.24Å; W22-I122 HydrophobicContact CG-CG1 4.19Å; W22-I122 HydrophobicContact CZ2-CD1 4.25Å; W22-I122 HydrophobicContact CZ3-CD1 4.49Å; W22-R224 HydrophobicContact CZ2-CG 4.44Å; W22-Y226 AromaticContact NE1-CE2 3.89Å; W22-Y226 AromaticContact NE1-CZ 3.83Å; W22-Y226 PolarHBondContact NE1-OH 3.25Å
23L98.4Very high98.4Very high13 Ų1333.2 Ų33.27%0.06817%0.174CC..  trans-77.2116177.6178.465.4000110I19 I29 I44 K47 L53 I55I19-L23 HydrophobicContact CG2-CB 3.78Å; I19-L23 HydrophobicContact CG2-CD2 3.69Å; I19-L23 HydrophobicContact CG2-CG 4.36Å; I19-L23 WeakPolarHBondContact O-CB 3.49Å; I19-L23 PolarHBondContact O-N 3.43Å; L23-I29 HydrophobicContact CD1-CD1 3.19Å; L23-I44 HydrophobicContact CD2-CG1 4.29Å; L23-I44 HydrophobicContact CD2-CG2 4.3Å; L23-K47 HydrophobicContact CD2-CB 3.86Å; L23-K47 HydrophobicContact CD2-CD 4.07Å; L23-L53 HydrophobicContact CD2-CD1 3.86Å; L23-L53 HydrophobicContact CG-CD1 3.94Å; L23-I55 HydrophobicContact CD1-CG2 4.21Å
24E98.1Very high98.2Very high126 Ų12632.7 Ų32.759%0.58918%0.178SC*.  trans-123.6163.2176.7-56.2-17716800111W22 Q27W22-E24 PolarHBondContact O-N 3.43Å; E24-Q27 HydrophobicContact CB-CG 4.03Å; E24-Q27 VanDerWaalsContact N-CD 3.31Å
25D98.3Very high98Very high77 Ų7736.6 Ų36.641%0.41220%0.202SC..THydrogen-bonded Turntrans-68.4148.2175.7-165.927.6000111.2Q27 L53 Q54D25-Q27 VanDerWaalsContact C-N 3.28Å; D25-Q27 PolarHBondContact O-N 3.11Å; D25-L53 HydrophobicContact CB-CD2 3.82Å; D25-L53 WeakPolarHBondContact OD1-CA 3.2Å; D25-Q54 PolarHBondContact OD1-N 3.47Å
26N98Very high97.9Very high116 Ų11636.8 Ų36.862%0.6220%0.203SC*.THydrogen-bonded Turntrans62.724.4-179.3-51.6-72.9000115.4Q54N26-Q54 WeakPolarHBondContact CA-O 3.25Å; N26-Q54 PolarHBondContact N-O 3.45Å
27Q98.1Very high97.9Very high19 Ų1934.3 Ų34.39%0.08919%0.192CC..  trans-86.4147.3176.1-75.8-176.4-26.200114W22 E24 D25 I29 I55 Q56 D85W22-Q27 PolarHBondContact O-NE2 3.38Å; W22-Q27 PolarHBondContact O-OE1 2.97Å; W22-Q27 VanDerWaalsContact O-OE1 3.12Å; E24-Q27 HydrophobicContact CB-CG 4.03Å; E24-Q27 VanDerWaalsContact N-CD 3.31Å; D25-Q27 VanDerWaalsContact C-N 3.28Å; D25-Q27 PolarHBondContact O-N 3.11Å; Q27-I29 HydrophobicContact CB-CD1 4.24Å; Q27-I29 HydrophobicContact CB-CG1 3.87Å; Q27-I55 CarbonylContact O-C 3.56Å; Q27-I55 VanDerWaalsContact O-CA 3.29Å; Q27-I55 WeakPolarHBondContact O-CA 3.35Å; Q27-I55 WeakPolarHBondContact O-CB 3.5Å; Q27-Q56 PolarHBondContact O-N 3.46Å; Q27-D85 WeakPolarHBondContact CA-OD2 3.44Å; Q27-D85 HydrophobicContact CB-CB 4.31Å; Q27-D85 HydrophobicContact CG-CB 4.1Å
28I98.6Very high97.8Very high38 Ų3836 Ų3620%0.19520%0.196CC..EExtended strand (participates in β ladder)trans-94.4123159.7-60.4159.2000107.8Q56 I58 C81 Q83 I84 D85I28-Q56 WeakPolarHBondContact CA-O 3.49Å; I28-I58 HydrophobicContact CG2-CD1 4.04Å; I28-I58 HydrophobicContact CG2-CG1 4.34Å; I28-C81 HydrophobicContact CD1-CB 3.92Å; I28-C81 HydrophobicContact CG2-CB 4.15Å; I28-Q83 WeakPolarHBondContact CD1-O 3.47Å; I28-I84 HydrophobicContact CG2-CB 4.46Å; I28-I84 HydrophobicContact CG2-CG1 4.16Å; I28-I84 HydrophobicContact CG2-CG2 4.45Å; I28-I84 WeakPolarHBondContact O-CG2 3.4Å; I28-D85 PolarHBondContact N-OD2 3.43Å; I28-D85 WeakPolarHBondContact O-CB 3.42Å; I28-D85 PolarHBondContact O-N 3.47Å
29I98.7Very high97.8Very high0 Ų037.2 Ų37.20%020%0.201CC..EExtended strand (participates in β ladder)trans-121.4122.7-170.1-54.4179.9000110.5L23 Q27 L31 I55 Q56 C57 I58 V86 F88L23-I29 HydrophobicContact CD1-CD1 3.19Å; Q27-I29 HydrophobicContact CB-CD1 4.24Å; Q27-I29 HydrophobicContact CB-CG1 3.87Å; I29-L31 HydrophobicContact CG2-CD2 3.59Å; I29-L31 HydrophobicContact CG2-CG 4.12Å; I29-I55 HydrophobicContact CD1-CB 4.32Å; I29-I55 HydrophobicContact CD1-CD1 3.99Å; I29-I55 HydrophobicContact CD1-CG2 4.18Å; I29-Q56 PolarHBondContact N-O 3.16Å; I29-C57 CarbonylContact O-C 3.51Å; I29-C57 VanDerWaalsContact O-CA 3.28Å; I29-C57 WeakPolarHBondContact O-CA 3.37Å; I29-I58 PolarHBondContact O-N 3Å; I29-V86 CarbonylContact C-O 3.59Å; I29-V86 VanDerWaalsContact CA-O 3.26Å; I29-V86 WeakPolarHBondContact CA-O 3.22Å; I29-V86 HydrophobicContact CG1-CG1 4.1Å; I29-V86 HydrophobicContact CG2-CG1 4.27Å; I29-F88 HydrophobicContact CG2-CD2 3.76Å; I29-F88 HydrophobicContact CG2-CE2 3.87Å
30G98.7Very high97.8Very high0 Ų037.2 Ų37.20%020%0.201CC..EExtended strand (participates in β ladder)trans-81.3125.7168.600000110.3I58 I84 V86 T87 F88G30-I58 CarbonylContact C-O 3.47Å; G30-I58 WeakPolarHBondContact CA-O 3.28Å; G30-I84 VanDerWaalsContact N-CG2 3.29Å; G30-V86 PolarHBondContact N-O 2.98Å; G30-T87 CarbonylContact O-C 3.5Å; G30-T87 WeakPolarHBondContact O-CA 3.2Å; G30-F88 PolarHBondContact O-N 2.94Å
31L98.6Very high97.8Very high1 Ų134.5 Ų34.51%0.00518%0.182CC..EExtended strand (participates in β ladder)trans-116.2122.5175.7-68.2-162.1000112.4I29 V41 I44 I58 T60 L68 F88I29-L31 HydrophobicContact CG2-CD2 3.59Å; I29-L31 HydrophobicContact CG2-CG 4.12Å; L31-V41 HydrophobicContact CD1-CB 4.49Å; L31-V41 HydrophobicContact CD1-CG2 3.39Å; L31-I44 HydrophobicContact CD1-CD1 3.73Å; L31-I44 HydrophobicContact CD2-CD1 3.77Å; L31-I44 HydrophobicContact CG-CD1 4.39Å; L31-I58 PolarHBondContact N-O 3.12Å; L31-T60 WeakPolarHBondContact O-CG2 3.5Å; L31-T60 PolarHBondContact O-N 3.23Å; L31-T60 PolarHBondContact O-OG1 3.38Å; L31-L68 HydrophobicContact CD1-CD2 3.67Å; L31-F88 HydrophobicContact CD2-CB 3.98Å; L31-F88 HydrophobicContact CD2-CD2 3.78Å; L31-F88 HydrophobicContact CD2-CG 4.38Å
32G98.1Very high97.8Very high0 Ų034.4 Ų34.40%018%0.179CC..  trans-60.5-171178.400000115.9I37 T60 A64 F88 D89G32-I37 WeakPolarHBondContact O-CG2 3.17Å; G32-T60 WeakPolarHBondContact CA-OG1 3.49Å; G32-A64 VanDerWaalsContact O-CB 3.25Å; G32-A64 WeakPolarHBondContact O-CB 3.46Å; G32-F88 WeakPolarHBondContact CA-O 3.48Å; G32-F88 PolarHBondContact N-O 2.8Å; G32-D89 WeakPolarHBondContact CA-OD1 3.34Å; G32-D89 WeakPolarHBondContact CA-OD2 3.4Å
33S97.2Very high97.8Very high11 Ų1134.2 Ų34.28%0.07718%0.179CC..  trans-123.2160.7-177.7-64.40000112.3T60 S61 D89 E111S33-T60 PolarHBondContact N-OG1 3.4Å; S33-T60 PolarHBondContact OG-OG1 3.16Å; S33-S61 WeakPolarHBondContact OG-CB 3.41Å; S33-S61 PolarHBondContact OG-OG 3.02Å; S33-D89 PolarHBondContact N-OD1 3.03Å; S33-D89 VanDerWaalsContact N-OD1 3.09Å; S33-E111 WeakPolarHBondContact CB-OE1 3.43Å
34G94.7Very high97.9Very high29 Ų2933.6 Ų33.630%0.29918%0.176SC..SBendtrans97.1-174173.100000115.6T36 I37G34-T36 VanDerWaalsContact C-N 3.31Å; G34-T36 PolarHBondContact O-N 3.01Å; G34-I37 PolarHBondContact O-N 2.84Å
35T94.5Very high97.9Very high83 Ų8328.4 Ų28.451%0.50915%0.154SC..THydrogen-bonded Turntrans-72.8-20.2-164.663.60000114.6K11 K38K11-T35 PolarHBondContact NZ-OG1 3.22Å; T35-K38 WeakPolarHBondContact O-CD 3.43Å; T35-K38 VanDerWaalsContact O-CE 3.22Å; T35-K38 WeakPolarHBondContact O-CE 3.26Å; T35-K38 VanDerWaalsContact O-CG 3.26Å; T35-K38 WeakPolarHBondContact O-CG 3.26Å
36T96.7Very high97.9Very high3 Ų330.5 Ų30.52%0.01816%0.161CC..THydrogen-bonded Turntrans-79.8-40.8177.6-58.20000109.8K11 C15 G34 K38 Y39 I124K11-T36 HydrophobicContact CB-CG2 4.17Å; K11-T36 HydrophobicContact CG-CG2 4.32Å; C15-T36 PolarHBondContact SG-O 3Å; G34-T36 VanDerWaalsContact C-N 3.31Å; G34-T36 PolarHBondContact O-N 3.01Å; T36-K38 PolarHBondContact O-N 3.4Å; T36-Y39 WeakPolarHBondContact O-CB 3.17Å; T36-Y39 PolarHBondContact O-N 3.49Å; T36-Y39 VanDerWaalsContact O-N 3.09Å; T36-I124 HydrophobicContact CG2-CB 4.37Å; T36-I124 HydrophobicContact CG2-CG2 3.97Å
37I97.7Very high97.9Very high1 Ų126.1 Ų26.11%0.00514%0.137CC..Hα-helixtrans-67.5-19.7-176-60.2-56000113.7G32 G34 Y39 A40 V41G32-I37 WeakPolarHBondContact O-CG2 3.17Å; G34-I37 PolarHBondContact O-N 2.84Å; I37-Y39 PolarHBondContact O-N 3.01Å; I37-A40 HydrophobicContact CD1-CB 4.42Å; I37-A40 WeakPolarHBondContact O-CB 3.43Å; I37-A40 PolarHBondContact O-N 2.94Å; I37-A40 VanDerWaalsContact O-N 3.12Å; I37-V41 HydrophobicContact CG2-CG2 4.26Å; I37-V41 PolarHBondContact O-N 3.33Å
38K97.6Very high97.9Very high57 Ų5726.4 Ų26.425%0.24814%0.14CC..Hα-helixtrans-52-43.7168.682-170.7176.6178.10112.4E8 T35 T36 V41 E42 L67E8-K38 IonicContact OE2-NZ 3.21Å; E8-K38 PolarHBondContact OE2-NZ 3.36Å; T35-K38 WeakPolarHBondContact O-CD 3.43Å; T35-K38 VanDerWaalsContact O-CE 3.22Å; T35-K38 WeakPolarHBondContact O-CE 3.26Å; T35-K38 VanDerWaalsContact O-CG 3.26Å; T35-K38 WeakPolarHBondContact O-CG 3.26Å; T36-K38 PolarHBondContact O-N 3.4Å; K38-V41 PolarHBondContact O-N 3.36Å; K38-E42 WeakPolarHBondContact O-CB 3.48Å; K38-E42 VanDerWaalsContact O-CG 3.29Å; K38-E42 WeakPolarHBondContact O-CG 3.29Å; K38-E42 PolarHBondContact O-N 2.9Å; K38-L67 HydrophobicContact CB-CD1 4.49Å; K38-L67 HydrophobicContact CB-CD2 4.18Å
39Y98.4Very high97.9Very high26 Ų2633.3 Ų33.310%0.10217%0.169CC..Hα-helixtrans-71.7-34-179.9-62.2-64.3000112.5E8 K11 Q12 T36 I37 Y43E8-Y39 WeakPolarHBondContact CB-OH 3.09Å; E8-Y39 PolarHBondContact OE2-OH 3.09Å; K11-Y39 HydrophobicContact CB-CD2 3.84Å; K11-Y39 HydrophobicContact CB-CE2 3.88Å; K11-Y39 HydrophobicContact CD-CE2 4.22Å; Q12-Y39 HydrophobicContact CB-CD1 4.07Å; Q12-Y39 HydrophobicContact CB-CE1 4.39Å; Q12-Y39 HydrophobicContact CB-CG 4.16Å; Q12-Y39 HydrophobicContact CG-CD1 4.06Å; Q12-Y39 HydrophobicContact CG-CG 4.41Å; T36-Y39 WeakPolarHBondContact O-CB 3.17Å; T36-Y39 PolarHBondContact O-N 3.49Å; T36-Y39 VanDerWaalsContact O-N 3.09Å; I37-Y39 PolarHBondContact O-N 3.01Å; Y39-Y43 WeakPolarHBondContact O-CB 3.49Å; Y39-Y43 PolarHBondContact O-N 3.19Å; Y39-Y43 VanDerWaalsContact O-N 3.11Å
40A98.6Very high97.9Very high0 Ų041.6 Ų41.60%021%0.205CC..Hα-helixtrans-64.2-47.5173.700000110.7C15 I19 I37 Y43 I44C15-A40 HydrophobicContact CB-CB 4.15Å; I19-A40 HydrophobicContact CD1-CB 4.31Å; I19-A40 HydrophobicContact CG1-CB 4.33Å; I37-A40 HydrophobicContact CD1-CB 4.42Å; I37-A40 WeakPolarHBondContact O-CB 3.43Å; I37-A40 PolarHBondContact O-N 2.94Å; I37-A40 VanDerWaalsContact O-N 3.12Å; A40-Y43 PolarHBondContact O-N 2.99Å; A40-I44 WeakPolarHBondContact O-CB 3.36Å; A40-I44 WeakPolarHBondContact O-CD1 3.32Å; A40-I44 WeakPolarHBondContact O-CG1 3.34Å; A40-I44 PolarHBondContact O-N 2.68Å
41V98.6Very high97.9Very high1 Ų146 Ų461%0.00623%0.225CC..Hα-helixtrans-62.5-46.5178.3174.70000112.1L31 I37 K38 Y43 I44 A45 L67 L68 H71 L73L31-V41 HydrophobicContact CD1-CB 4.49Å; L31-V41 HydrophobicContact CD1-CG2 3.39Å; I37-V41 HydrophobicContact CG2-CG2 4.26Å; I37-V41 PolarHBondContact O-N 3.33Å; K38-V41 PolarHBondContact O-N 3.36Å; V41-Y43 VanDerWaalsContact C-N 3.3Å; V41-Y43 PolarHBondContact O-N 3.38Å; V41-I44 PolarHBondContact O-N 2.84Å; V41-A45 WeakPolarHBondContact O-CB 3.45Å; V41-A45 PolarHBondContact O-N 3.06Å; V41-L67 HydrophobicContact CB-CD2 3.8Å; V41-L67 HydrophobicContact CB-CG 3.87Å; V41-L67 HydrophobicContact CG1-CD2 4.32Å; V41-L67 HydrophobicContact CG1-CG 3.83Å; V41-L67 HydrophobicContact CG2-CD2 3.51Å; V41-L67 HydrophobicContact CG2-CG 3.9Å; V41-L68 HydrophobicContact CG1-CD2 4.41Å; V41-L68 HydrophobicContact CG2-CD2 4.35Å; V41-H71 HydrophobicContact CG1-CB 4.01Å; V41-L73 HydrophobicContact CG1-CD1 3.94Å
42E98.4Very high97.8Very high70 Ų7051.7 Ų51.733%0.32726%0.256SS..Hα-helixtrans-54-49.6177-77165.2-166.700110.6K38 A45 E46 H71K38-E42 WeakPolarHBondContact O-CB 3.48Å; K38-E42 VanDerWaalsContact O-CG 3.29Å; K38-E42 WeakPolarHBondContact O-CG 3.29Å; K38-E42 PolarHBondContact O-N 2.9Å; E42-A45 PolarHBondContact O-N 3.3Å; E42-E46 WeakPolarHBondContact O-CG 3.29Å; E42-E46 PolarHBondContact O-N 3.22Å; E42-E46 VanDerWaalsContact O-N 3.09Å; E42-H71 WeakPolarHBondContact CG-NE2 3.27Å
43Y98.7Very high97.8Very high47 Ų4752.7 Ų52.718%0.18426%0.261CS..Hα-helixtrans-72.5-35.4-177.9-169.8-121000113.9H16 I19 S20 Y39 A40 V41 A45 E46 K47H16-Y43 HydrophobicContact CB-CD1 4.14Å; H16-Y43 HydrophobicContact CB-CE1 4.01Å; H16-Y43 AromaticContact CD2-CD1 3.83Å; H16-Y43 AromaticContact CD2-CD2 3.83Å; H16-Y43 AromaticContact CD2-CG 3.48Å; H16-Y43 VanDerWaalsContact CD2-CG 3.48Å; H16-Y43 AromaticContact CE1-CD2 3.92Å; H16-Y43 AromaticContact CG-CG 3.95Å; H16-Y43 AromaticContact NE2-CD2 3.77Å; H16-Y43 AromaticContact NE2-CG 3.81Å; I19-Y43 HydrophobicContact CB-CD1 3.76Å; I19-Y43 HydrophobicContact CB-CE1 4.17Å; I19-Y43 HydrophobicContact CG1-CD1 4.36Å; I19-Y43 HydrophobicContact CG2-CD1 3.72Å; I19-Y43 HydrophobicContact CG2-CE1 4.1Å; S20-Y43 PolarHBondContact OG-OH 3.42Å; Y39-Y43 WeakPolarHBondContact O-CB 3.49Å; Y39-Y43 PolarHBondContact O-N 3.19Å; Y39-Y43 VanDerWaalsContact O-N 3.11Å; A40-Y43 PolarHBondContact O-N 2.99Å; V41-Y43 VanDerWaalsContact C-N 3.3Å; V41-Y43 PolarHBondContact O-N 3.38Å; Y43-A45 VanDerWaalsContact C-N 3.33Å; Y43-E46 PolarHBondContact O-N 3.09Å; Y43-K47 HydrophobicContact CD1-CD 4.32Å; Y43-K47 HydrophobicContact CE1-CD 3.73Å; Y43-K47 HydrophobicContact CE1-CG 4.33Å; Y43-K47 HydrophobicContact CE2-CG 4.46Å; Y43-K47 PolarHBondContact O-N 2.85Å
44I98.8Very high97.9Very high0 Ų057.2 Ų57.20%028%0.281CS..Hα-helixtrans-58.8-47.7170.7-71.1162.7000109.6I19 L23 L31 A40 V41 E46 K47 V48 I55 L73I19-I44 HydrophobicContact CD1-CD1 3.66Å; I19-I44 HydrophobicContact CD1-CG1 3.71Å; I19-I44 HydrophobicContact CG1-CD1 4.33Å; I19-I44 HydrophobicContact CG1-CG1 3.94Å; I19-I44 HydrophobicContact CG2-CG1 3.74Å; L23-I44 HydrophobicContact CD2-CG1 4.29Å; L23-I44 HydrophobicContact CD2-CG2 4.3Å; L31-I44 HydrophobicContact CD1-CD1 3.73Å; L31-I44 HydrophobicContact CD2-CD1 3.77Å; L31-I44 HydrophobicContact CG-CD1 4.39Å; A40-I44 WeakPolarHBondContact O-CB 3.36Å; A40-I44 WeakPolarHBondContact O-CD1 3.32Å; A40-I44 WeakPolarHBondContact O-CG1 3.34Å; A40-I44 PolarHBondContact O-N 2.68Å; V41-I44 PolarHBondContact O-N 2.84Å; I44-E46 VanDerWaalsContact C-N 3.31Å; I44-E46 PolarHBondContact O-N 3.04Å; I44-K47 PolarHBondContact O-N 3.43Å; I44-V48 HydrophobicContact CG2-CG2 3.94Å; I44-V48 WeakPolarHBondContact O-CB 3.36Å; I44-V48 VanDerWaalsContact O-CG2 3.25Å; I44-V48 WeakPolarHBondContact O-CG2 3.44Å; I44-V48 PolarHBondContact O-N 3.12Å; I44-I55 HydrophobicContact CG2-CD1 3.65Å; I44-L73 HydrophobicContact CB-CD1 4.34Å; I44-L73 HydrophobicContact CG2-CD1 3.83Å; I44-L73 HydrophobicContact CG2-CD2 4.19Å
45A98.7Very high98.1Very high17 Ų1756.3 Ų56.314%0.1427%0.269CS..Hα-helixtrans-61.5-39.2-179.800000112.5V41 E42 Y43 K49 H71 L73V41-A45 WeakPolarHBondContact O-CB 3.45Å; V41-A45 PolarHBondContact O-N 3.06Å; E42-A45 PolarHBondContact O-N 3.3Å; Y43-A45 VanDerWaalsContact C-N 3.33Å; A45-K49 WeakPolarHBondContact O-CB 3.48Å; A45-K49 PolarHBondContact O-N 3.38Å; A45-K49 VanDerWaalsContact O-N 3.11Å; A45-H71 HydrophobicContact CB-CB 3.85Å; A45-L73 HydrophobicContact CB-CD1 4.28Å; A45-L73 HydrophobicContact CB-CD2 4.25Å; A45-L73 HydrophobicContact CB-CG 4.2Å
46E98.5Very high98.2Very high121 Ų12156.2 Ų56.257%0.56526%0.263SS*.Hα-helixtrans-60.8-49.8172.5-71.9-178.3175.100112.1E42 Y43 I44 K49 K50E42-E46 WeakPolarHBondContact O-CG 3.29Å; E42-E46 PolarHBondContact O-N 3.22Å; E42-E46 VanDerWaalsContact O-N 3.09Å; Y43-E46 PolarHBondContact O-N 3.09Å; I44-E46 VanDerWaalsContact C-N 3.31Å; I44-E46 PolarHBondContact O-N 3.04Å; E46-K49 PolarHBondContact O-N 2.89Å; E46-K50 WeakPolarHBondContact O-CB 3.38Å; E46-K50 PolarHBondContact O-N 2.71Å
47K98.4Very high98.3Very high24 Ų2456.1 Ų56.110%0.10426%0.262CS..Hα-helixtrans-64.2-47.4179.2-80.6-173.960.370.30112.3I19 L23 Y43 I44 K49 K50 E51I19-K47 HydrophobicContact CG2-CD 4.07Å; L23-K47 HydrophobicContact CD2-CB 3.86Å; L23-K47 HydrophobicContact CD2-CD 4.07Å; Y43-K47 HydrophobicContact CD1-CD 4.32Å; Y43-K47 HydrophobicContact CE1-CD 3.73Å; Y43-K47 HydrophobicContact CE1-CG 4.33Å; Y43-K47 HydrophobicContact CE2-CG 4.46Å; Y43-K47 PolarHBondContact O-N 2.85Å; I44-K47 PolarHBondContact O-N 3.43Å; K47-K49 VanDerWaalsContact C-N 3.29Å; K47-K49 PolarHBondContact O-N 2.83Å; K47-K50 PolarHBondContact O-N 3.1Å; K47-K50 VanDerWaalsContact O-N 3.15Å; K47-E51 IonicContact NZ-OE1 2.83Å; K47-E51 PolarHBondContact NZ-OE1 2.86Å; K47-E51 IonicContact NZ-OE2 2.66Å; K47-E51 PolarHBondContact NZ-OE2 3.46Å; K47-E51 WeakPolarHBondContact O-CB 3.36Å; K47-E51 PolarHBondContact O-N 3.11Å
48V98.4Very high98.4Very high25 Ų2556.3 Ų56.315%0.15226%0.263CS..Hα-helixtrans-53.4-48.1177.2164.50000110.7I44 N52 L53 I55 L73I44-V48 HydrophobicContact CG2-CG2 3.94Å; I44-V48 WeakPolarHBondContact O-CB 3.36Å; I44-V48 VanDerWaalsContact O-CG2 3.25Å; I44-V48 WeakPolarHBondContact O-CG2 3.44Å; I44-V48 PolarHBondContact O-N 3.12Å; V48-N52 WeakPolarHBondContact O-CA 3.18Å; V48-N52 PolarHBondContact O-N 2.88Å; V48-L53 HydrophobicContact CG2-CB 4.24Å; V48-L53 PolarHBondContact O-N 3.21Å; V48-I55 HydrophobicContact CG2-CD1 3.55Å; V48-I55 HydrophobicContact CG2-CG1 3.92Å; V48-L73 HydrophobicContact CB-CD2 4.21Å; V48-L73 HydrophobicContact CG1-CD2 4.21Å; V48-L73 HydrophobicContact CG2-CD2 4.02Å
49K98.1Very high98.4Very high184 Ų18454.6 Ų54.680%0.826%0.258SS*.Hα-helixtrans-67.3-43.2178.5-176.7-178.8177.1-173.80112.5A45 E46 K47A45-K49 WeakPolarHBondContact O-CB 3.48Å; A45-K49 PolarHBondContact O-N 3.38Å; A45-K49 VanDerWaalsContact O-N 3.11Å; E46-K49 PolarHBondContact O-N 2.89Å; K47-K49 VanDerWaalsContact C-N 3.29Å; K47-K49 PolarHBondContact O-N 2.83Å
50K98.2Very high98.4Very high173 Ų17353.4 Ų53.475%0.75225%0.253SS*.Hα-helixtrans-70.7-39.9-175.4-177.7-175.3175-170.40112.4E46 K47E46-K50 WeakPolarHBondContact O-CB 3.38Å; E46-K50 PolarHBondContact O-N 2.71Å; K47-K50 PolarHBondContact O-N 3.1Å; K47-K50 VanDerWaalsContact O-N 3.15Å
51E97.9Very high98.4Very high92 Ų9253.6 Ų53.643%0.4326%0.255SS..Hα-helixtrans-103-1.6-172.6-65166-148.300112.2K47 L53K47-E51 IonicContact NZ-OE1 2.83Å; K47-E51 PolarHBondContact NZ-OE1 2.86Å; K47-E51 IonicContact NZ-OE2 2.66Å; K47-E51 PolarHBondContact NZ-OE2 3.46Å; K47-E51 WeakPolarHBondContact O-CB 3.36Å; K47-E51 PolarHBondContact O-N 3.11Å; E51-L53 VanDerWaalsContact C-N 3.28Å; E51-L53 HydrophobicContact CB-CD1 4.44Å; E51-L53 HydrophobicContact CB-CD2 4Å; E51-L53 HydrophobicContact CB-CG 3.91Å; E51-L53 PolarHBondContact O-N 3Å
52N97.8Very high98.4Very high122 Ų12260.2 Ų60.265%0.65228%0.284SS*.THydrogen-bonded Turntrans57.436.7-178.8-165.958.7000113.8V48 Q54V48-N52 WeakPolarHBondContact O-CA 3.18Å; V48-N52 PolarHBondContact O-N 2.88Å; N52-Q54 PolarHBondContact O-NE2 3.43Å
53L98.4Very high98.3Very high20 Ų2060.9 Ų60.911%0.10529%0.287CS..  trans-68.1138.4179.6-51.7174.8000110.6L23 D25 V48 E51 I55L23-L53 HydrophobicContact CD2-CD1 3.86Å; L23-L53 HydrophobicContact CG-CD1 3.94Å; D25-L53 HydrophobicContact CB-CD2 3.82Å; D25-L53 WeakPolarHBondContact OD1-CA 3.2Å; V48-L53 HydrophobicContact CG2-CB 4.24Å; V48-L53 PolarHBondContact O-N 3.21Å; E51-L53 VanDerWaalsContact C-N 3.28Å; E51-L53 HydrophobicContact CB-CD1 4.44Å; E51-L53 HydrophobicContact CB-CD2 4Å; E51-L53 HydrophobicContact CB-CG 3.91Å; E51-L53 PolarHBondContact O-N 3Å; L53-I55 HydrophobicContact CB-CG2 4.33Å
54Q98.4Very high98.3Very high106 Ų10658.7 Ų58.750%0.49528%0.278SS..  trans-97.5110.4169.4-55.4-52-60.200107.9D25 N26 N52D25-Q54 PolarHBondContact OD1-N 3.47Å; N26-Q54 WeakPolarHBondContact CA-O 3.25Å; N26-Q54 PolarHBondContact N-O 3.45Å; N52-Q54 PolarHBondContact O-NE2 3.43Å
55I98.5Very high98.3Very high10 Ų1064.3 Ų64.35%0.05130%0.299CS..  trans-128.2169.2177.564.1167.8000110.1L23 Q27 I29 I44 V48 L53 L73 P74L23-I55 HydrophobicContact CD1-CG2 4.21Å; Q27-I55 CarbonylContact O-C 3.56Å; Q27-I55 VanDerWaalsContact O-CA 3.29Å; Q27-I55 WeakPolarHBondContact O-CA 3.35Å; Q27-I55 WeakPolarHBondContact O-CB 3.5Å; I29-I55 HydrophobicContact CD1-CB 4.32Å; I29-I55 HydrophobicContact CD1-CD1 3.99Å; I29-I55 HydrophobicContact CD1-CG2 4.18Å; I44-I55 HydrophobicContact CG2-CD1 3.65Å; V48-I55 HydrophobicContact CG2-CD1 3.55Å; V48-I55 HydrophobicContact CG2-CG1 3.92Å; L53-I55 HydrophobicContact CB-CG2 4.33Å; I55-L73 HydrophobicContact CD1-CD2 4.26Å; I55-P74 HydrophobicContact CG1-CG 4.42Å; I55-P74 WeakPolarHBondContact O-CG 3.46Å
56Q98.5Very high98.3Very high82 Ų8268 Ų6838%0.38331%0.314SS..EExtended strand (participates in β ladder)trans-129.7143.9162.7-59-168.98.800109.8Q27 I28 I29 T76 C81Q27-Q56 PolarHBondContact O-N 3.46Å; I28-Q56 WeakPolarHBondContact CA-O 3.49Å; I29-Q56 PolarHBondContact N-O 3.16Å; Q56-T76 HydrophobicContact CB-CG2 3.7Å; Q56-T76 PolarHBondContact OE1-OG1 2.81Å; Q56-C81 PolarHBondContact OE1-SG 2.94Å; Q56-C81 VanDerWaalsContact OE1-SG 3.32Å
57C98.7Very high98.2Very high0 Ų063.4 Ų63.40%029%0.293CS..EExtended strand (participates in β ladder)trans-118.9129.7-174.4-58.80000112.2I29 L68 P74 V75 T76I29-C57 CarbonylContact O-C 3.51Å; I29-C57 VanDerWaalsContact O-CA 3.28Å; I29-C57 WeakPolarHBondContact O-CA 3.37Å; C57-L68 HydrophobicContact CB-CD1 3.64Å; C57-L68 HydrophobicContact CB-CD2 3.64Å; C57-L68 HydrophobicContact CB-CG 4.27Å; C57-P74 WeakPolarHBondContact CB-O 3.44Å; C57-P74 PolarHBondContact N-O 2.86Å; C57-V75 CarbonylContact O-C 3.59Å; C57-V75 WeakPolarHBondContact O-CA 3.31Å; C57-T76 PolarHBondContact O-N 2.99Å
58I98.7Very high98.2Very high5 Ų562.2 Ų62.23%0.02629%0.288CS..EExtended strand (participates in β ladder)trans-107113.5173.6-60.4-174.7000108.9I28 I29 G30 L31 T76 L78 C81 I84 V114I28-I58 HydrophobicContact CG2-CD1 4.04Å; I28-I58 HydrophobicContact CG2-CG1 4.34Å; I29-I58 PolarHBondContact O-N 3Å; G30-I58 CarbonylContact C-O 3.47Å; G30-I58 WeakPolarHBondContact CA-O 3.28Å; L31-I58 PolarHBondContact N-O 3.12Å; I58-T76 HydrophobicContact CD1-CG2 4.03Å; I58-T76 HydrophobicContact CG1-CG2 3.43Å; I58-T76 VanDerWaalsContact CG1-CG2 3.43Å; I58-L78 HydrophobicContact CD1-CD2 3.88Å; I58-L78 HydrophobicContact CD1-CG 4.23Å; I58-L78 HydrophobicContact CG2-CG 4.23Å; I58-C81 HydrophobicContact CD1-CB 4.15Å; I58-I84 HydrophobicContact CB-CD1 4.4Å; I58-I84 HydrophobicContact CD1-CD1 3.91Å; I58-I84 HydrophobicContact CD1-CG1 3.89Å; I58-V114 HydrophobicContact CG2-CG1 4.5Å; I58-V114 HydrophobicContact CG2-CG2 3.84Å
59P98.5Very high98.2Very high22 Ų2264.3 Ų64.314%0.14330%0.298CS..EExtended strand (participates in β ladder)trans-80152.6179.830.8-33.2000112.8A64 R65 L68 V75P59-A64 HydrophobicContact CB-CB 3.79Å; P59-R65 HydrophobicContact CB-CB 3.87Å; P59-R65 HydrophobicContact CG-CB 3.76Å; P59-R65 HydrophobicContact CG-CG 4.1Å; P59-L68 HydrophobicContact CB-CD1 3.93Å; P59-L68 HydrophobicContact CG-CD1 4.37Å; P59-V75 HydrophobicContact CG-CG1 4.3Å
60T98.5Very high98.2Very high0 Ų060.7 Ų60.70%029%0.287CS..SBendtrans-1029.317565.90000114.9L31 G32 S33 Q110 E111 V114L31-T60 WeakPolarHBondContact O-CG2 3.5Å; L31-T60 PolarHBondContact O-N 3.23Å; L31-T60 PolarHBondContact O-OG1 3.38Å; G32-T60 WeakPolarHBondContact CA-OG1 3.49Å; S33-T60 PolarHBondContact N-OG1 3.4Å; S33-T60 PolarHBondContact OG-OG1 3.16Å; T60-Q110 WeakPolarHBondContact O-CB 3.27Å; T60-Q110 PolarHBondContact O-OE1 3.19Å; T60-E111 HydrophobicContact CG2-CB 4.48Å; T60-E111 HydrophobicContact CG2-CG 4.32Å; T60-E111 WeakPolarHBondContact OG1-CG 3.15Å; T60-V114 HydrophobicContact CG2-CB 3.72Å; T60-V114 HydrophobicContact CG2-CG1 3.87Å; T60-V114 HydrophobicContact CG2-CG2 3.83Å
61S98.2Very high98.3Very high4 Ų455.4 Ų55.43%0.02827%0.265CS..SBendtrans-168.4171.8174.564.30000111.4S33 Q63 A64 R65 C107S33-S61 WeakPolarHBondContact OG-CB 3.41Å; S33-S61 PolarHBondContact OG-OG 3.02Å; S61-Q63 PolarHBondContact O-N 2.95Å; S61-Q63 PolarHBondContact OG-N 3.3Å; S61-A64 PolarHBondContact O-N 2.71Å; S61-A64 PolarHBondContact OG-N 2.65Å; S61-R65 WeakPolarHBondContact O-CB 3.24Å; S61-R65 PolarHBondContact O-N 2.85Å; S61-C107 VanDerWaalsContact CB-SG 3.58Å
62F97.4Very high98.3Very high141 Ų14160.2 Ų60.262%0.61828%0.284SS*.Hα-helixtrans-58.4-36.9166.3-74.5-70.8000112.9R65 Q66 D181F62-R65 PolarHBondContact O-N 3.38Å; F62-Q66 WeakPolarHBondContact O-CB 3.44Å; F62-Q66 PolarHBondContact O-N 2.86Å; F62-D181 HydrophobicContact CD2-CB 3.91Å; F62-D181 WeakPolarHBondContact CD2-OD1 3.15Å; F62-D181 WeakPolarHBondContact CD2-OD2 3.5Å; F62-D181 HydrophobicContact CE2-CB 3.86Å; F62-D181 PolarHBondContact N-OD2 3.19Å; F62-D181 VanDerWaalsContact N-OD2 3.12Å
63Q97.5Very high98.3Very high84 Ų8454.8 Ų54.839%0.39326%0.255SS..Hα-helixtrans-65-46.3179.1178.6-107.3-17.400111.2S61 Q66 L67S61-Q63 PolarHBondContact O-N 2.95Å; S61-Q63 PolarHBondContact OG-N 3.3Å; Q63-Q66 PolarHBondContact O-N 3.12Å; Q63-L67 VanDerWaalsContact O-CB 3.32Å; Q63-L67 WeakPolarHBondContact O-CB 3.28Å; Q63-L67 PolarHBondContact O-N 3.11Å
64A98.2Very high98.3Very high1 Ų156.7 Ų56.71%0.00827%0.269CS..Hα-helixtrans-61.6-44.6175.600000111.3G32 P59 S61 Q66 L67 L68G32-A64 VanDerWaalsContact O-CB 3.25Å; G32-A64 WeakPolarHBondContact O-CB 3.46Å; P59-A64 HydrophobicContact CB-CB 3.79Å; S61-A64 PolarHBondContact O-N 2.71Å; S61-A64 PolarHBondContact OG-N 2.65Å; A64-Q66 PolarHBondContact O-N 3.27Å; A64-L67 WeakPolarHBondContact O-CB 3.44Å; A64-L67 PolarHBondContact O-N 3.36Å; A64-L68 WeakPolarHBondContact O-CG 3.34Å; A64-L68 PolarHBondContact O-N 2.93Å
65R98.5Very high98.3Very high117 Ų11754.3 Ų54.344%0.44226%0.261SS..Hα-helixtrans-58.7-47.4177.5-172.9178.4-174.2-78.3-3.4112.2P59 S61 F62 L67 L68 I69 V75P59-R65 HydrophobicContact CB-CB 3.87Å; P59-R65 HydrophobicContact CG-CB 3.76Å; P59-R65 HydrophobicContact CG-CG 4.1Å; S61-R65 WeakPolarHBondContact O-CB 3.24Å; S61-R65 PolarHBondContact O-N 2.85Å; F62-R65 PolarHBondContact O-N 3.38Å; R65-L67 VanDerWaalsContact C-N 3.3Å; R65-L67 PolarHBondContact O-N 3.01Å; R65-L68 PolarHBondContact O-N 3.09Å; R65-I69 HydrophobicContact CG-CD1 4.15Å; R65-I69 WeakPolarHBondContact O-CG1 3.48Å; R65-I69 PolarHBondContact O-N 3.31Å; R65-I69 VanDerWaalsContact O-N 3.11Å; R65-V75 HydrophobicContact CG-CG1 4.5Å
66Q98.2Very high98.3Very high95 Ų9554.5 Ų54.544%0.44426%0.263SS..Hα-helixtrans-66-37.3-179.6-169.959.557.700111.6F62 Q63 A64 I69 N70F62-Q66 WeakPolarHBondContact O-CB 3.44Å; F62-Q66 PolarHBondContact O-N 2.86Å; Q63-Q66 PolarHBondContact O-N 3.12Å; A64-Q66 PolarHBondContact O-N 3.27Å; Q66-I69 PolarHBondContact O-N 3.07Å; Q66-N70 PolarHBondContact NE2-OD1 2.95Å; Q66-N70 WeakPolarHBondContact O-CB 3.25Å; Q66-N70 PolarHBondContact O-N 3.42Å; Q66-N70 PolarHBondContact O-ND2 2.81Å; Q66-N70 PolarHBondContact O-OD1 2.86Å
67L97.9Very high98.2Very high24 Ų2455.7 Ų55.713%0.12627%0.268CS..Hα-helixtrans-62.9-43.5177.3-176.865.3000111.7K38 V41 Q63 A64 R65 N70 H71K38-L67 HydrophobicContact CB-CD1 4.49Å; K38-L67 HydrophobicContact CB-CD2 4.18Å; V41-L67 HydrophobicContact CB-CD2 3.8Å; V41-L67 HydrophobicContact CB-CG 3.87Å; V41-L67 HydrophobicContact CG1-CD2 4.32Å; V41-L67 HydrophobicContact CG1-CG 3.83Å; V41-L67 HydrophobicContact CG2-CD2 3.51Å; V41-L67 HydrophobicContact CG2-CG 3.9Å; Q63-L67 VanDerWaalsContact O-CB 3.32Å; Q63-L67 WeakPolarHBondContact O-CB 3.28Å; Q63-L67 PolarHBondContact O-N 3.11Å; A64-L67 WeakPolarHBondContact O-CB 3.44Å; A64-L67 PolarHBondContact O-N 3.36Å; R65-L67 VanDerWaalsContact C-N 3.3Å; R65-L67 PolarHBondContact O-N 3.01Å; L67-N70 PolarHBondContact O-N 3.39Å; L67-H71 PolarHBondContact O-N 3.4Å; L67-H71 PolarHBondContact O-ND1 3.29Å
68L98.6Very high98.1Very high0 Ų057.7 Ų57.70%028%0.279CS..Hα-helixtrans-59.5-49.2173.7-71.5170.3000112L31 V41 C57 P59 A64 R65 N70 H71 K72 L73 V75L31-L68 HydrophobicContact CD1-CD2 3.67Å; V41-L68 HydrophobicContact CG1-CD2 4.41Å; V41-L68 HydrophobicContact CG2-CD2 4.35Å; C57-L68 HydrophobicContact CB-CD1 3.64Å; C57-L68 HydrophobicContact CB-CD2 3.64Å; C57-L68 HydrophobicContact CB-CG 4.27Å; P59-L68 HydrophobicContact CB-CD1 3.93Å; P59-L68 HydrophobicContact CG-CD1 4.37Å; A64-L68 WeakPolarHBondContact O-CG 3.34Å; A64-L68 PolarHBondContact O-N 2.93Å; R65-L68 PolarHBondContact O-N 3.09Å; L68-N70 VanDerWaalsContact C-N 3.35Å; L68-N70 PolarHBondContact O-N 3.3Å; L68-H71 CarbonylContact O-C 3.46Å; L68-H71 PolarHBondContact O-N 3.18Å; L68-H71 VanDerWaalsContact O-N 3.16Å; L68-K72 PolarHBondContact O-N 3.48Å; L68-K72 VanDerWaalsContact O-N 3.12Å; L68-L73 HydrophobicContact CB-CB 4.47Å; L68-L73 HydrophobicContact CD2-CB 3.95Å; L68-L73 HydrophobicContact CD2-CD1 3.71Å; L68-L73 HydrophobicContact CD2-CG 4.5Å; L68-L73 PolarHBondContact O-N 3.47Å; L68-V75 HydrophobicContact CB-CG2 3.7Å; L68-V75 HydrophobicContact CD1-CG2 4.01Å; L68-V75 HydrophobicContact CG-CG2 4.5Å
69I98.5Very high98Very high69 Ų6964.6 Ų64.635%0.35432%0.316SS..Hα-helixtrans-60.3-45.3179.6-70.5169.7000111.1R65 Q66 H71 K72 V75R65-I69 HydrophobicContact CG-CD1 4.15Å; R65-I69 WeakPolarHBondContact O-CG1 3.48Å; R65-I69 PolarHBondContact O-N 3.31Å; R65-I69 VanDerWaalsContact O-N 3.11Å; Q66-I69 PolarHBondContact O-N 3.07Å; I69-H71 PolarHBondContact O-N 3.07Å; I69-K72 PolarHBondContact O-N 3.03Å; I69-V75 HydrophobicContact CG1-CG2 4.13Å
70N98.2Very high97.8Very high107 Ų10768.9 Ų68.957%0.57234%0.337SS*.Hα-helixtrans-61.8-30.7-179.9-70.9-9.2000112.3Q66 L67 L68Q66-N70 PolarHBondContact NE2-OD1 2.95Å; Q66-N70 WeakPolarHBondContact O-CB 3.25Å; Q66-N70 PolarHBondContact O-N 3.42Å; Q66-N70 PolarHBondContact O-ND2 2.81Å; Q66-N70 PolarHBondContact O-OD1 2.86Å; L67-N70 PolarHBondContact O-N 3.39Å; L68-N70 VanDerWaalsContact C-N 3.35Å; L68-N70 PolarHBondContact O-N 3.3Å
71H98.5Very high97.6Very high62 Ų6269.6 Ų69.629%0.28734%0.341SS..THydrogen-bonded Turntrans-91.75.6176.3-69.787.6000113.9V41 E42 A45 L67 L68 I69 L73V41-H71 HydrophobicContact CG1-CB 4.01Å; E42-H71 WeakPolarHBondContact CG-NE2 3.27Å; A45-H71 HydrophobicContact CB-CB 3.85Å; L67-H71 PolarHBondContact O-N 3.4Å; L67-H71 PolarHBondContact O-ND1 3.29Å; L68-H71 CarbonylContact O-C 3.46Å; L68-H71 PolarHBondContact O-N 3.18Å; L68-H71 VanDerWaalsContact O-N 3.16Å; I69-H71 PolarHBondContact O-N 3.07Å; H71-L73 HydrophobicContact CB-CG 4.47Å; H71-L73 PolarHBondContact O-N 3.34Å
72K98.2Very high97.3Very high193 Ų19377.2 Ų77.284%0.83938%0.377SS*.THydrogen-bonded Turntrans58.731.4179.8-51.3179.4180-178.50113.4L68 I69L68-K72 PolarHBondContact O-N 3.48Å; L68-K72 VanDerWaalsContact O-N 3.12Å; I69-K72 PolarHBondContact O-N 3.03Å
73L98.6Very high97.1Very high9 Ų975.2 Ų75.25%0.04737%0.369CS..PPolyproline II helixtrans-83.1139.2171.3-70176.8000110.1V41 I44 A45 V48 I55 L68 H71 V75V41-L73 HydrophobicContact CG1-CD1 3.94Å; I44-L73 HydrophobicContact CB-CD1 4.34Å; I44-L73 HydrophobicContact CG2-CD1 3.83Å; I44-L73 HydrophobicContact CG2-CD2 4.19Å; A45-L73 HydrophobicContact CB-CD1 4.28Å; A45-L73 HydrophobicContact CB-CD2 4.25Å; A45-L73 HydrophobicContact CB-CG 4.2Å; V48-L73 HydrophobicContact CB-CD2 4.21Å; V48-L73 HydrophobicContact CG1-CD2 4.21Å; V48-L73 HydrophobicContact CG2-CD2 4.02Å; I55-L73 HydrophobicContact CD1-CD2 4.26Å; L68-L73 HydrophobicContact CB-CB 4.47Å; L68-L73 HydrophobicContact CD2-CB 3.95Å; L68-L73 HydrophobicContact CD2-CD1 3.71Å; L68-L73 HydrophobicContact CD2-CG 4.5Å; L68-L73 PolarHBondContact O-N 3.47Å; H71-L73 HydrophobicContact CB-CG 4.47Å; H71-L73 PolarHBondContact O-N 3.34Å; L73-V75 PolarHBondContact O-N 3.4Å
74P98.2Very high97.2Very high60 Ų6071.2 Ų71.239%0.3935%0.35SS..PPolyproline II helixtrans-66.8119179.426.4-33.8000110.9I55 C57I55-P74 HydrophobicContact CG1-CG 4.42Å; I55-P74 WeakPolarHBondContact O-CG 3.46Å; C57-P74 WeakPolarHBondContact CB-O 3.44Å; C57-P74 PolarHBondContact N-O 2.86Å
75V98.5Very high97.2Very high55 Ų5573.8 Ų73.833%0.33336%0.364SS..BIsolated β-bridgetrans-92.2133.4176.9178.80000109.7C57 P59 R65 L68 I69 L73C57-V75 CarbonylContact O-C 3.59Å; C57-V75 WeakPolarHBondContact O-CA 3.31Å; P59-V75 HydrophobicContact CG-CG1 4.3Å; R65-V75 HydrophobicContact CG-CG1 4.5Å; L68-V75 HydrophobicContact CB-CG2 3.7Å; L68-V75 HydrophobicContact CD1-CG2 4.01Å; L68-V75 HydrophobicContact CG-CG2 4.5Å; I69-V75 HydrophobicContact CG1-CG2 4.13Å; L73-V75 PolarHBondContact O-N 3.4Å
76T97.9Very high97.2Very high14 Ų1468.2 Ų68.29%0.08634%0.343CS..  trans-126-175.1169.7-162.50000109.6Q56 C57 I58 C81Q56-T76 HydrophobicContact CB-CG2 3.7Å; Q56-T76 PolarHBondContact OE1-OG1 2.81Å; C57-T76 PolarHBondContact O-N 2.99Å; I58-T76 HydrophobicContact CD1-CG2 4.03Å; I58-T76 HydrophobicContact CG1-CG2 3.43Å; I58-T76 VanDerWaalsContact CG1-CG2 3.43Å; T76-C81 HydrophobicContact CG2-CB 4.27Å
77E97.2Very high97.2Very high107 Ų10763.7 Ų63.750%0.532%0.322SS..  trans-142.3161.4-17859.1-166.1165.200111.4D79 I80 C81E77-D79 HydrophobicContact CG-CB 4.3Å; E77-D79 PolarHBondContact O-N 3.33Å; E77-I80 HydrophobicContact CG-CB 4.45Å; E77-I80 HydrophobicContact CG-CD1 3.81Å; E77-I80 HydrophobicContact CG-CG1 3.81Å; E77-I80 PolarHBondContact O-N 3.2Å; E77-C81 PolarHBondContact O-N 3.36Å
78L96.5Very high97.3Very high42 Ų4262.6 Ų62.622%0.2232%0.316CS..THydrogen-bonded Turntrans-63.6-25.4-177.5-75170000112.9I58 I80 C81 I84 I113 V114 C117I58-L78 HydrophobicContact CD1-CD2 3.88Å; I58-L78 HydrophobicContact CD1-CG 4.23Å; I58-L78 HydrophobicContact CG2-CG 4.23Å; L78-I80 PolarHBondContact O-N 3.31Å; L78-C81 CarbonylContact O-C 3.57Å; L78-I84 HydrophobicContact CD2-CD1 3.95Å; L78-I84 HydrophobicContact CD2-CG1 4.36Å; L78-I113 HydrophobicContact CD1-CG2 3.52Å; L78-V114 HydrophobicContact CD1-CG2 4.34Å; L78-C117 HydrophobicContact CD2-CB 3.97Å
79D95.5Very high97.3Very high151 Ų15162.6 Ų62.681%0.80732%0.316SS*.THydrogen-bonded Turntrans-67.8-19.5175-69.11.4000112.6E77E77-D79 HydrophobicContact CG-CB 4.3Å; E77-D79 PolarHBondContact O-N 3.33Å
80I96.1Very high97.2Very high112 Ų11259.6 Ų59.657%0.57430%0.303SS*.THydrogen-bonded Turntrans-101-38.2177.1-58.7175.5000110.5E77 L78E77-I80 HydrophobicContact CG-CB 4.45Å; E77-I80 HydrophobicContact CG-CD1 3.81Å; E77-I80 HydrophobicContact CG-CG1 3.81Å; E77-I80 PolarHBondContact O-N 3.2Å; L78-I80 PolarHBondContact O-N 3.31Å
81C93.5Very high97.3Very high15 Ų1554.7 Ų54.710%0.10128%0.276CS..  trans-129.893.2-172.7-69.40000110.6I28 Q56 I58 T76 E77 L78 Q83I28-C81 HydrophobicContact CD1-CB 3.92Å; I28-C81 HydrophobicContact CG2-CB 4.15Å; Q56-C81 PolarHBondContact OE1-SG 2.94Å; Q56-C81 VanDerWaalsContact OE1-SG 3.32Å; I58-C81 HydrophobicContact CD1-CB 4.15Å; T76-C81 HydrophobicContact CG2-CB 4.27Å; E77-C81 PolarHBondContact O-N 3.36Å; L78-C81 CarbonylContact O-C 3.57Å; C81-Q83 PolarHBondContact O-N 3.49Å
82E91Very high97.3Very high164 Ų16453 Ų5377%0.76627%0.27SS*.  trans-71.4-28.6-176.3-62.8180-175.800113.7
83Q95.1Very high97.3Very high99 Ų9943.9 Ų43.946%0.46323%0.23SC..  trans-111.9127.6-178.5-173.965.654.400110.3I28 C81 C117 N119I28-Q83 WeakPolarHBondContact CD1-O 3.47Å; C81-Q83 PolarHBondContact O-N 3.49Å; Q83-C117 PolarHBondContact NE2-O 2.7Å; Q83-N119 PolarHBondContact NE2-OD1 2.94Å; Q83-N119 VanDerWaalsContact NE2-OD1 3.11Å
84I98.3Very high97.3Very high0 Ų043.4 Ų43.40%023%0.228CC..EExtended strand (participates in β ladder)trans-104.6138.4176.6-56.7174000108.3I28 G30 I58 L78 V86 V114 C117 T118 N119I28-I84 HydrophobicContact CG2-CB 4.46Å; I28-I84 HydrophobicContact CG2-CG1 4.16Å; I28-I84 HydrophobicContact CG2-CG2 4.45Å; I28-I84 WeakPolarHBondContact O-CG2 3.4Å; G30-I84 VanDerWaalsContact N-CG2 3.29Å; I58-I84 HydrophobicContact CB-CD1 4.4Å; I58-I84 HydrophobicContact CD1-CD1 3.91Å; I58-I84 HydrophobicContact CD1-CG1 3.89Å; L78-I84 HydrophobicContact CD2-CD1 3.95Å; L78-I84 HydrophobicContact CD2-CG1 4.36Å; I84-V86 WeakPolarHBondContact CG2-O 3.34Å; I84-V114 HydrophobicContact CD1-CB 4.38Å; I84-V114 HydrophobicContact CD1-CG1 3.6Å; I84-C117 HydrophobicContact CD1-CB 4.17Å; I84-C117 HydrophobicContact CG1-CB 4.41Å; I84-C117 PolarHBondContact N-O 3.41Å; I84-T118 WeakPolarHBondContact CG2-OG1 3.31Å; I84-T118 CarbonylContact O-C 3.58Å; I84-T118 VanDerWaalsContact O-CA 3.29Å; I84-T118 WeakPolarHBondContact O-CA 3.49Å; I84-N119 PolarHBondContact O-N 3.26Å
85D98.3Very high97.2Very high54 Ų5440.8 Ų40.829%0.28921%0.21SC..EExtended strand (participates in β ladder)trans-75.8-55.7177.3-62.6-61.1000110.2Q27 I28 N119 D120Q27-D85 WeakPolarHBondContact CA-OD2 3.44Å; Q27-D85 HydrophobicContact CB-CB 4.31Å; Q27-D85 HydrophobicContact CG-CB 4.1Å; I28-D85 PolarHBondContact N-OD2 3.43Å; I28-D85 WeakPolarHBondContact O-CB 3.42Å; I28-D85 PolarHBondContact O-N 3.47Å; D85-N119 WeakPolarHBondContact O-CB 3.35Å; D85-N119 PolarHBondContact O-N 2.94Å; D85-D120 PolarHBondContact O-N 3.19Å; D85-D120 VanDerWaalsContact O-N 3.1Å
86V98.5Very high97Very high1 Ų143.1 Ų43.11%0.00622%0.217CC..EExtended strand (participates in β ladder)trans-138.2138.2-178.761.80000111.3W22 I29 G30 I84 F88 T118 D120 I122W22-V86 HydrophobicContact CB-CG2 4.28Å; W22-V86 HydrophobicContact CE3-CG2 4.43Å; I29-V86 CarbonylContact C-O 3.59Å; I29-V86 VanDerWaalsContact CA-O 3.26Å; I29-V86 WeakPolarHBondContact CA-O 3.22Å; I29-V86 HydrophobicContact CG1-CG1 4.1Å; I29-V86 HydrophobicContact CG2-CG1 4.27Å; G30-V86 PolarHBondContact N-O 2.98Å; I84-V86 WeakPolarHBondContact CG2-O 3.34Å; V86-F88 HydrophobicContact CB-CE2 4.36Å; V86-F88 HydrophobicContact CB-CZ 4.42Å; V86-F88 HydrophobicContact CG1-CD2 4.47Å; V86-F88 HydrophobicContact CG1-CE2 3.61Å; V86-F88 HydrophobicContact CG1-CZ 3.91Å; V86-F88 HydrophobicContact CG2-CD1 4.46Å; V86-F88 HydrophobicContact CG2-CD2 4.36Å; V86-F88 HydrophobicContact CG2-CE1 3.94Å; V86-F88 HydrophobicContact CG2-CE2 3.83Å; V86-F88 HydrophobicContact CG2-CZ 3.6Å; V86-T118 VanDerWaalsContact C-OG1 3.31Å; V86-T118 WeakPolarHBondContact CA-OG1 3.45Å; V86-D120 CarbonylContact C-O 3.55Å; V86-D120 WeakPolarHBondContact CA-O 3.29Å; V86-D120 HydrophobicContact CG2-CB 4.4Å; V86-I122 HydrophobicContact CG2-CG1 3.61Å
87T98.7Very high96.9Very high0 Ų048.3 Ų48.30%024%0.241CC..EExtended strand (participates in β ladder)trans-115.5127.1171.5-63.90000110G30 V114 T118 D120 F121 I122G30-T87 CarbonylContact O-C 3.5Å; G30-T87 WeakPolarHBondContact O-CA 3.2Å; T87-V114 HydrophobicContact CG2-CG1 4.02Å; T87-T118 PolarHBondContact N-OG1 3.47Å; T87-T118 VanDerWaalsContact N-OG1 3.11Å; T87-T118 VanDerWaalsContact OG1-CB 3.26Å; T87-T118 WeakPolarHBondContact OG1-CB 3.26Å; T87-T118 PolarHBondContact OG1-OG1 2.97Å; T87-T118 VanDerWaalsContact OG1-OG1 3.04Å; T87-D120 PolarHBondContact N-O 2.89Å; T87-F121 HydrophobicContact CG2-CD2 3.94Å; T87-F121 HydrophobicContact CG2-CE2 4.21Å; T87-I122 PolarHBondContact O-N 3Å
88F98.8Very high96.9Very high0 Ų044.2 Ų44.20%022%0.222CC..EExtended strand (participates in β ladder)trans-107.1121.6173.5-57.4-81.2000110A18 I19 W22 I29 G30 L31 G32 V86 I122 I124A18-F88 HydrophobicContact CB-CD1 4.24Å; A18-F88 HydrophobicContact CB-CE1 4.22Å; I19-F88 HydrophobicContact CD1-CD1 3.79Å; I19-F88 HydrophobicContact CD1-CD2 3.61Å; I19-F88 HydrophobicContact CD1-CE1 3.73Å; I19-F88 HydrophobicContact CD1-CE2 3.54Å; I19-F88 HydrophobicContact CD1-CG 3.72Å; I19-F88 HydrophobicContact CD1-CZ 3.59Å; W22-F88 HydrophobicContact CB-CE1 3.8Å; W22-F88 HydrophobicContact CB-CZ 3.55Å; W22-F88 HydrophobicContact CG-CE1 4.37Å; I29-F88 HydrophobicContact CG2-CD2 3.76Å; I29-F88 HydrophobicContact CG2-CE2 3.87Å; G30-F88 PolarHBondContact O-N 2.94Å; L31-F88 HydrophobicContact CD2-CB 3.98Å; L31-F88 HydrophobicContact CD2-CD2 3.78Å; L31-F88 HydrophobicContact CD2-CG 4.38Å; G32-F88 WeakPolarHBondContact CA-O 3.48Å; G32-F88 PolarHBondContact N-O 2.8Å; V86-F88 HydrophobicContact CB-CE2 4.36Å; V86-F88 HydrophobicContact CB-CZ 4.42Å; V86-F88 HydrophobicContact CG1-CD2 4.47Å; V86-F88 HydrophobicContact CG1-CE2 3.61Å; V86-F88 HydrophobicContact CG1-CZ 3.91Å; V86-F88 HydrophobicContact CG2-CD1 4.46Å; V86-F88 HydrophobicContact CG2-CD2 4.36Å; V86-F88 HydrophobicContact CG2-CE1 3.94Å; V86-F88 HydrophobicContact CG2-CE2 3.83Å; V86-F88 HydrophobicContact CG2-CZ 3.6Å; F88-I122 WeakPolarHBondContact CA-O 3.49Å; F88-I122 HydrophobicContact CD1-CB 3.74Å; F88-I122 HydrophobicContact CD1-CG1 4.25Å; F88-I122 HydrophobicContact CD1-CG2 3.97Å; F88-I122 HydrophobicContact CE1-CB 4.02Å; F88-I122 HydrophobicContact CE1-CG1 4.06Å; F88-I122 HydrophobicContact CE1-CG2 4.15Å; F88-I124 HydrophobicContact CB-CD1 3.96Å; F88-I124 HydrophobicContact CD1-CD1 3.99Å; F88-I124 HydrophobicContact CG-CD1 4.37Å
89D98.7Very high96.9Very high0 Ų042.7 Ų42.70%021%0.214CC..EExtended strand (participates in β ladder)trans-144.5156.9177.7-152.7-14.5000112.7G32 S33 K102 E111 F121 I122 A123 I124G32-D89 WeakPolarHBondContact CA-OD1 3.34Å; G32-D89 WeakPolarHBondContact CA-OD2 3.4Å; S33-D89 PolarHBondContact N-OD1 3.03Å; S33-D89 VanDerWaalsContact N-OD1 3.09Å; D89-K102 IonicContact OD1-NZ 3.47Å; D89-K102 PolarHBondContact OD1-NZ 3.26Å; D89-K102 VanDerWaalsContact OD2-CE 3.24Å; D89-K102 WeakPolarHBondContact OD2-CE 3.41Å; D89-K102 IonicContact OD2-NZ 2.71Å; D89-K102 PolarHBondContact OD2-NZ 2.82Å; D89-E111 WeakPolarHBondContact OD2-CG 3.45Å; D89-F121 HydrophobicContact CB-CE2 3.6Å; D89-F121 HydrophobicContact CB-CZ 4.07Å; D89-I122 PolarHBondContact N-O 2.74Å; D89-I122 VanDerWaalsContact N-O 3.16Å; D89-A123 CarbonylContact O-C 3.56Å; D89-A123 WeakPolarHBondContact O-CA 3.29Å; D89-I124 PolarHBondContact O-N 3.42Å
90G98.1Very high97Very high7 Ų735.5 Ų35.57%0.07218%0.175CC..  trans-81.9168.4169.200000112.1K102 I124G90-K102 WeakPolarHBondContact O-CD 3.45Å; G90-K102 PolarHBondContact O-NZ 3.45Å; G90-I124 WeakPolarHBondContact CA-O 3.42Å
91A98.4Very high97.2Very high3 Ų330.2 Ų30.23%0.02515%0.148CC..  trans-126.6164.7166.700000111V94 L100 K102 I125 K129A91-V94 HydrophobicContact CB-CG2 3.88Å; A91-L100 HydrophobicContact CB-CB 4.12Å; A91-L100 HydrophobicContact CB-CD2 3.73Å; A91-L100 HydrophobicContact CB-CG 4.45Å; A91-K102 HydrophobicContact CB-CG 4.2Å; A91-I125 HydrophobicContact CB-CG2 3.89Å; A91-K129 WeakPolarHBondContact O-CD 3.2Å; A91-K129 WeakPolarHBondContact O-CE 3.25Å; A91-K129 PolarHBondContact O-NZ 2.95Å
92D98.5Very high97.4Very high28 Ų2829.7 Ų29.715%0.1514%0.144CC..SBendtrans-86-39.3167.9-67.6-51.6000110.9I101 K102 G103 G104 W138D92-I101 WeakPolarHBondContact CA-O 3.45Å; D92-I101 HydrophobicContact CB-CB 4.5Å; D92-I101 HydrophobicContact CB-CG2 4.14Å; D92-I101 WeakPolarHBondContact CB-O 3.5Å; D92-I101 PolarHBondContact N-O 3.21Å; D92-K102 VanDerWaalsContact OD2-CA 3.28Å; D92-K102 WeakPolarHBondContact OD2-CA 3.33Å; D92-G103 PolarHBondContact OD2-N 2.87Å; D92-G104 WeakPolarHBondContact OD2-CA 3.27Å; D92-G104 PolarHBondContact OD2-N 2.88Å; D92-W138 HydrophobicContact CB-CD2 3.59Å; D92-W138 HydrophobicContact CB-CE3 3.53Å; D92-W138 HydrophobicContact CB-CG 4.1Å; D92-W138 HydrophobicContact CB-CH2 4.09Å; D92-W138 HydrophobicContact CB-CZ2 4.19Å; D92-W138 HydrophobicContact CB-CZ3 3.77Å; D92-W138 WeakPolarHBondContact OD1-CH2 3.36Å; D92-W138 VanDerWaalsContact OD1-CZ3 3.31Å; D92-W138 WeakPolarHBondContact OD1-CZ3 3.22Å
93E98.4Very high97.8Very high0 Ų022 Ų220%011%0.109CC..EExtended strand (participates in β ladder)trans-154.2151.7172.8-172.6168.1-150.400110.7L100 I101 K129 S131 L134 G135 S136 Y137 W138E93-L100 CarbonylContact O-C 3.46Å; E93-L100 VanDerWaalsContact O-CA 3.25Å; E93-L100 WeakPolarHBondContact O-CA 3.23Å; E93-I101 HydrophobicContact CB-CB 4.43Å; E93-I101 PolarHBondContact N-O 3.09Å; E93-I101 PolarHBondContact O-N 3.29Å; E93-K129 CarbonylContact C-O 3.57Å; E93-K129 WeakPolarHBondContact CA-O 3.4Å; E93-S131 WeakPolarHBondContact CG-OG 3.35Å; E93-S131 WeakPolarHBondContact OE1-CB 3.16Å; E93-S131 PolarHBondContact OE1-OG 2.91Å; E93-L134 HydrophobicContact CB-CD2 4.36Å; E93-L134 HydrophobicContact CG-CD2 4.11Å; E93-G135 WeakPolarHBondContact OE2-CA 3.41Å; E93-G135 PolarHBondContact OE2-N 2.89Å; E93-S136 WeakPolarHBondContact OE1-CA 3.35Å; E93-S136 WeakPolarHBondContact OE1-CB 3.24Å; E93-S136 PolarHBondContact OE1-N 2.93Å; E93-S136 PolarHBondContact OE2-N 2.77Å; E93-Y137 PolarHBondContact OE1-N 2.66Å; E93-W138 HydrophobicContact CB-CB 3.74Å; E93-W138 VanDerWaalsContact OE2-CB 3.28Å; E93-W138 WeakPolarHBondContact OE2-CB 3.48Å; E93-W138 PolarHBondContact OE2-N 2.94Å; E93-W138 VanDerWaalsContact OE2-N 3.14Å
94V98.3Very high97.9Very high0 Ų018.6 Ų18.60%010%0.1CC..EExtended strand (participates in β ladder)trans-128.5138.7177.2173.90000108.3A91 L98 H99 L100 I125 K129 S131 I225A91-V94 HydrophobicContact CB-CG2 3.88Å; V94-L98 HydrophobicContact CG1-CD2 4.33Å; V94-H99 WeakPolarHBondContact CA-O 3.42Å; V94-L100 HydrophobicContact CG2-CD2 4.03Å; V94-L100 HydrophobicContact CG2-CG 4.13Å; V94-I125 HydrophobicContact CB-CD1 4.15Å; V94-I125 HydrophobicContact CG2-CD1 3.86Å; V94-I125 HydrophobicContact CG2-CG2 4.31Å; V94-K129 PolarHBondContact N-O 3.44Å; V94-S131 WeakPolarHBondContact O-CA 3.43Å; V94-S131 WeakPolarHBondContact O-CB 3.35Å; V94-S131 PolarHBondContact O-N 2.82Å; V94-S131 PolarHBondContact O-OG 2.84Å; V94-I225 HydrophobicContact CB-CD1 4.32Å; V94-I225 HydrophobicContact CG1-CD1 3.28Å; V94-I225 HydrophobicContact CG2-CD1 4.09Å
95D96.9Very high97.8Very high4 Ų421.9 Ų21.92%0.02113%0.134CC..  trans-102.4-179.2174.274.58.3000114.3H97 L98 H99 S131 L134D95-H97 PolarHBondContact O-N 3.14Å; D95-H97 WeakPolarHBondContact OD1-CA 3.48Å; D95-H97 WeakPolarHBondContact OD1-CB 3.36Å; D95-H97 PolarHBondContact OD1-N 2.85Å; D95-L98 PolarHBondContact O-N 3.44Å; D95-L98 PolarHBondContact OD1-N 2.92Å; D95-L98 VanDerWaalsContact OD1-N 3.12Å; D95-H99 PolarHBondContact N-O 3.2Å; D95-H99 WeakPolarHBondContact OD1-CB 3.43Å; D95-H99 IonicContact OD1-CG 3.42Å; D95-H99 PolarHBondContact OD1-N 3.31Å; D95-S131 CarbonylContact C-O 3.45Å; D95-S131 WeakPolarHBondContact CA-O 3.47Å; D95-L134 HydrophobicContact CB-CD2 3.81Å; D95-L134 HydrophobicContact CB-CG 3.87Å
96E94.8Very high97.8Very high104 Ų10419.6 Ų19.649%0.48612%0.124SC..THydrogen-bonded Turntrans-65.8-14.318071.1-171.3162.600114.2S131 K132E96-S131 PolarHBondContact N-O 2.86Å; E96-K132 WeakPolarHBondContact CG-O 3.25Å; E96-K132 PolarHBondContact N-O 2.96Å; E96-K132 WeakPolarHBondContact OE2-CE 3.49Å; E96-K132 WeakPolarHBondContact OE2-CG 3.29Å
97H95.1Very high97.8Very high124 Ų12420.4 Ų20.457%0.57413%0.129SC*.THydrogen-bonded Turntrans-97.14.6174.7-60.1-48.7000112.6D95 H99D95-H97 PolarHBondContact O-N 3.14Å; D95-H97 WeakPolarHBondContact OD1-CA 3.48Å; D95-H97 WeakPolarHBondContact OD1-CB 3.36Å; D95-H97 PolarHBondContact OD1-N 2.85Å; H97-H99 PolarHBondContact O-N 3.36Å
98L96.6Very high97.8Very high21 Ų2120.4 Ų20.411%0.1113%0.129CC..  trans60.128.1-175.4-47.4175.3000111.9V94 D95 L100 I225 L237 G239V94-L98 HydrophobicContact CG1-CD2 4.33Å; D95-L98 PolarHBondContact O-N 3.44Å; D95-L98 PolarHBondContact OD1-N 2.92Å; D95-L98 VanDerWaalsContact OD1-N 3.12Å; L98-L100 WeakPolarHBondContact O-CD1 3.14Å; L98-I225 HydrophobicContact CB-CD1 4.07Å; L98-I225 HydrophobicContact CD2-CD1 3.51Å; L98-I225 HydrophobicContact CD2-CG1 4.13Å; L98-I225 HydrophobicContact CG-CD1 4.27Å; L98-L237 HydrophobicContact CD2-CB 4.15Å; L98-L237 HydrophobicContact CD2-CD1 3.79Å; L98-G239 VanDerWaalsContact CD1-CA 3.45Å
99H97.5Very high97.8Very high10 Ų1021.4 Ų21.45%0.04613%0.134CC..  trans-80.5147.9163.3-60.9161.2000108.7V94 D95 H97 L134 I219 N220V94-H99 WeakPolarHBondContact CA-O 3.42Å; D95-H99 PolarHBondContact N-O 3.2Å; D95-H99 WeakPolarHBondContact OD1-CB 3.43Å; D95-H99 IonicContact OD1-CG 3.42Å; D95-H99 PolarHBondContact OD1-N 3.31Å; H97-H99 PolarHBondContact O-N 3.36Å; H99-L134 HydrophobicContact CB-CD1 4.2Å; H99-I219 HydrophobicContact CB-CD1 3.89Å; H99-N220 PolarHBondContact NE2-OD1 3.43Å
100L98.5Very high97.8Very high0 Ų023.9 Ų23.90%015%0.146CC..EExtended strand (participates in β ladder)trans-124.8141.2-172.6-40.483.3000110.6A91 E93 V94 L98 F121 A123 G216 L217 F218 T222A91-L100 HydrophobicContact CB-CB 4.12Å; A91-L100 HydrophobicContact CB-CD2 3.73Å; A91-L100 HydrophobicContact CB-CG 4.45Å; E93-L100 CarbonylContact O-C 3.46Å; E93-L100 VanDerWaalsContact O-CA 3.25Å; E93-L100 WeakPolarHBondContact O-CA 3.23Å; V94-L100 HydrophobicContact CG2-CD2 4.03Å; V94-L100 HydrophobicContact CG2-CG 4.13Å; L98-L100 WeakPolarHBondContact O-CD1 3.14Å; L100-F121 HydrophobicContact CD1-CE1 4.45Å; L100-F121 HydrophobicContact CD2-CE1 4.34Å; L100-A123 HydrophobicContact CD2-CB 3.73Å; L100-G216 VanDerWaalsContact O-O 3.13Å; L100-L217 WeakPolarHBondContact O-CA 3.43Å; L100-F218 HydrophobicContact CB-CB 4.11Å; L100-F218 HydrophobicContact CD1-CB 3.67Å; L100-F218 WeakPolarHBondContact CD1-O 3.14Å; L100-F218 HydrophobicContact CG-CB 4.45Å; L100-F218 PolarHBondContact N-O 3.12Å; L100-F218 VanDerWaalsContact N-O 3.1Å; L100-F218 PolarHBondContact O-N 2.91Å; L100-T222 WeakPolarHBondContact CD1-OG1 3.43Å
101I98.7Very high97.8Very high0 Ų024 Ų240%014%0.144CC..EExtended strand (participates in β ladder)trans-89.5129.6153-64.1178.7000107.6D92 E93 L134 W138 L142 F191 G216D92-I101 WeakPolarHBondContact CA-O 3.45Å; D92-I101 HydrophobicContact CB-CB 4.5Å; D92-I101 HydrophobicContact CB-CG2 4.14Å; D92-I101 WeakPolarHBondContact CB-O 3.5Å; D92-I101 PolarHBondContact N-O 3.21Å; E93-I101 HydrophobicContact CB-CB 4.43Å; E93-I101 PolarHBondContact N-O 3.09Å; E93-I101 PolarHBondContact O-N 3.29Å; I101-L134 HydrophobicContact CD1-CB 3.92Å; I101-L134 HydrophobicContact CG1-CB 4.2Å; I101-L134 HydrophobicContact CG1-CD1 3.97Å; I101-L134 HydrophobicContact CG1-CD2 4.09Å; I101-L134 HydrophobicContact CG1-CG 4.3Å; I101-W138 HydrophobicContact CG2-CG 4.3Å; I101-L142 HydrophobicContact CG1-CD1 4.35Å; I101-L142 HydrophobicContact CG2-CD1 4.35Å; I101-F191 HydrophobicContact CD1-CE1 4.26Å; I101-F191 HydrophobicContact CD1-CZ 4.29Å; I101-G216 CarbonylContact C-O 3.49Å; I101-G216 WeakPolarHBondContact CA-O 3.24Å
102K98.7Very high97.8Very high5 Ų524.8 Ų24.82%0.02215%0.147CC..  trans-131174.8170-78.7176.757.856.70109.9D89 G90 A91 D92 E111 F121 P143 G216 F218D89-K102 IonicContact OD1-NZ 3.47Å; D89-K102 PolarHBondContact OD1-NZ 3.26Å; D89-K102 VanDerWaalsContact OD2-CE 3.24Å; D89-K102 WeakPolarHBondContact OD2-CE 3.41Å; D89-K102 IonicContact OD2-NZ 2.71Å; D89-K102 PolarHBondContact OD2-NZ 2.82Å; G90-K102 WeakPolarHBondContact O-CD 3.45Å; G90-K102 PolarHBondContact O-NZ 3.45Å; A91-K102 HydrophobicContact CB-CG 4.2Å; D92-K102 VanDerWaalsContact OD2-CA 3.28Å; D92-K102 WeakPolarHBondContact OD2-CA 3.33Å; K102-E111 WeakPolarHBondContact CE-OE2 3.17Å; K102-E111 IonicContact NZ-OE1 2.73Å; K102-E111 PolarHBondContact NZ-OE1 3.21Å; K102-E111 IonicContact NZ-OE2 3.39Å; K102-E111 PolarHBondContact NZ-OE2 3.37Å; K102-F121 HydrophobicContact CD-CZ 4.5Å; K102-P143 WeakPolarHBondContact O-CD 3.33Å; K102-P143 VanDerWaalsContact O-CG 3.27Å; K102-P143 WeakPolarHBondContact O-CG 3.28Å; K102-G216 PolarHBondContact N-O 3.08Å; K102-G216 WeakPolarHBondContact O-CA 3.29Å; K102-F218 HydrophobicContact CB-CD2 3.79Å; K102-F218 HydrophobicContact CB-CE2 3.55Å; K102-F218 HydrophobicContact CB-CZ 4.23Å; K102-F218 HydrophobicContact CD-CD1 3.85Å; K102-F218 HydrophobicContact CD-CD2 3.77Å; K102-F218 HydrophobicContact CD-CE1 3.77Å; K102-F218 HydrophobicContact CD-CE2 3.74Å; K102-F218 HydrophobicContact CD-CG 3.86Å; K102-F218 HydrophobicContact CD-CZ 3.73Å; K102-F218 HydrophobicContact CG-CD2 4.13Å; K102-F218 HydrophobicContact CG-CE2 4.16Å
103G98.3Very high97.8Very high2 Ų226.8 Ų26.82%0.02116%0.157CC..  trans98.17.8177.400000115.6D92 G105 G106 R169D92-G103 PolarHBondContact OD2-N 2.87Å; G103-G105 PolarHBondContact O-N 2.94Å; G103-G106 PolarHBondContact O-N 3.21Å; G103-R169 PolarHBondContact O-NH1 2.91Å; G103-R169 PolarHBondContact O-NH2 2.87Å
104G97.7Very high97.8Very high28 Ų2827 Ų2729%0.28916%0.158SC..THydrogen-bonded Turntrans-56.4-35.4170.500000112.9D92 W138 R169D92-G104 WeakPolarHBondContact OD2-CA 3.27Å; D92-G104 PolarHBondContact OD2-N 2.88Å; G104-W138 VanDerWaalsContact CA-CH2 3.5Å; G104-R169 PolarHBondContact O-NH1 3.32Å
105G97.4Very high97.8Very high68 Ų6827.2 Ų27.270%0.70116%0.16SC*.THydrogen-bonded Turntrans-81.3-12.2172.800000115G103G103-G105 PolarHBondContact O-N 2.94Å
106G97.9Very high97.8Very high7 Ų731 Ų317%0.07219%0.187CC..SBendtrans83.318.5-177.500000115.4G103G103-G106 PolarHBondContact O-N 3.21Å
107C98.5Very high97.9Very high17 Ų1727.7 Ų27.712%0.11518%0.175CC..  trans-108.111.7-176.1-46.90000113.3S61 L109 Q110 E111S61-C107 VanDerWaalsContact CB-SG 3.58Å; C107-L109 VanDerWaalsContact C-N 3.25Å; C107-L109 PolarHBondContact O-N 3.19Å; C107-L109 VanDerWaalsContact O-N 3.07Å; C107-Q110 PolarHBondContact O-N 3.18Å; C107-E111 HydrophobicContact CB-CG 4.13Å; C107-E111 VanDerWaalsContact O-CG 3.27Å; C107-E111 WeakPolarHBondContact O-CG 3.41Å; C107-E111 PolarHBondContact O-N 2.69Å; C107-E111 VanDerWaalsContact O-N 3.07Å
108L98.7Very high98.1Very high0 Ų022.8 Ų22.80%015%0.154CC..Hα-helixtrans-55-35-16668.591.8000114.5K112 P143 E145 L186 D214L108-K112 WeakPolarHBondContact O-CB 3.47Å; L108-K112 PolarHBondContact O-N 2.83Å; L108-P143 HydrophobicContact CD2-CB 3.74Å; L108-E145 HydrophobicContact CD1-CB 4.02Å; L108-E145 HydrophobicContact CD2-CB 4.34Å; L108-E145 HydrophobicContact CG-CB 4.35Å; L108-L186 HydrophobicContact CD2-CD2 3.77Å; L108-D214 HydrophobicContact CD1-CB 3.78Å
109L98.6Very high98.1Very high22 Ų2225.3 Ų25.312%0.11517%0.168CC..Hα-helixtrans-67.8-53.2-176176.261.3000111C107 E111 K112 I113 E145 N182 V213 D214C107-L109 VanDerWaalsContact C-N 3.25Å; C107-L109 PolarHBondContact O-N 3.19Å; C107-L109 VanDerWaalsContact O-N 3.07Å; L109-E111 VanDerWaalsContact C-N 3.32Å; L109-E111 PolarHBondContact O-N 3.46Å; L109-K112 PolarHBondContact O-N 2.87Å; L109-I113 HydrophobicContact CD1-CD1 3.9Å; L109-I113 HydrophobicContact CD1-CG1 4.27Å; L109-I113 HydrophobicContact CG-CD1 3.89Å; L109-I113 VanDerWaalsContact O-CG1 3.28Å; L109-I113 WeakPolarHBondContact O-CG1 3.39Å; L109-I113 PolarHBondContact O-N 3.19Å; L109-E145 VanDerWaalsContact CB-OE2 3.25Å; L109-E145 WeakPolarHBondContact CB-OE2 3.31Å; L109-N182 HydrophobicContact CD2-CB 4.06Å; L109-N182 WeakPolarHBondContact CD2-ND2 3.31Å; L109-V213 HydrophobicContact CD1-CG1 4.03Å; L109-V213 HydrophobicContact CD2-CG1 3.61Å; L109-V213 HydrophobicContact CG-CG1 4.46Å; L109-D214 HydrophobicContact CD1-CB 3.8Å
110Q98.6Very high98.1Very high51 Ų5126.9 Ų26.924%0.23818%0.176CC..Hα-helixtrans-66.2-38.1179.1-70.5-178.226.300111.1T60 C107 K112 I113 V114 N182T60-Q110 WeakPolarHBondContact O-CB 3.27Å; T60-Q110 PolarHBondContact O-OE1 3.19Å; C107-Q110 PolarHBondContact O-N 3.18Å; Q110-K112 VanDerWaalsContact C-N 3.3Å; Q110-K112 PolarHBondContact O-N 2.9Å; Q110-I113 PolarHBondContact O-N 3.3Å; Q110-V114 WeakPolarHBondContact O-CB 3.38Å; Q110-V114 WeakPolarHBondContact O-CG2 3.18Å; Q110-V114 PolarHBondContact O-N 3.05Å; Q110-N182 PolarHBondContact NE2-OD1 3.28Å
111E98.7Very high98.1Very high9 Ų927 Ų274%0.04218%0.177CC..Hα-helixtrans-54.9-45.7171.7-69.5174.4159.500111.7S33 T60 D89 K102 C107 L109 A115 F218S33-E111 WeakPolarHBondContact CB-OE1 3.43Å; T60-E111 HydrophobicContact CG2-CB 4.48Å; T60-E111 HydrophobicContact CG2-CG 4.32Å; T60-E111 WeakPolarHBondContact OG1-CG 3.15Å; D89-E111 WeakPolarHBondContact OD2-CG 3.45Å; K102-E111 WeakPolarHBondContact CE-OE2 3.17Å; K102-E111 IonicContact NZ-OE1 2.73Å; K102-E111 PolarHBondContact NZ-OE1 3.21Å; K102-E111 IonicContact NZ-OE2 3.39Å; K102-E111 PolarHBondContact NZ-OE2 3.37Å; C107-E111 HydrophobicContact CB-CG 4.13Å; C107-E111 VanDerWaalsContact O-CG 3.27Å; C107-E111 WeakPolarHBondContact O-CG 3.41Å; C107-E111 PolarHBondContact O-N 2.69Å; C107-E111 VanDerWaalsContact O-N 3.07Å; L109-E111 VanDerWaalsContact C-N 3.32Å; L109-E111 PolarHBondContact O-N 3.46Å; E111-A115 VanDerWaalsContact O-CB 3.24Å; E111-A115 WeakPolarHBondContact O-CB 3.27Å; E111-A115 PolarHBondContact O-N 2.96Å; E111-F218 HydrophobicContact CB-CE1 4.42Å; E111-F218 HydrophobicContact CB-CZ 3.86Å
112K98.5Very high98Very high20 Ų2027 Ų279%0.08718%0.177CC..Hα-helixtrans-74.3-38.7-177.8-159.6175.9-59-178.90112.8L108 L109 Q110 A115 S116 D214 T215 L217 F218 M221L108-K112 WeakPolarHBondContact O-CB 3.47Å; L108-K112 PolarHBondContact O-N 2.83Å; L109-K112 PolarHBondContact O-N 2.87Å; Q110-K112 VanDerWaalsContact C-N 3.3Å; Q110-K112 PolarHBondContact O-N 2.9Å; K112-A115 PolarHBondContact O-N 2.99Å; K112-S116 WeakPolarHBondContact O-CB 3.03Å; K112-S116 PolarHBondContact O-N 2.66Å; K112-S116 PolarHBondContact O-OG 2.77Å; K112-D214 WeakPolarHBondContact CD-OD1 3.41Å; K112-D214 WeakPolarHBondContact CD-OD2 3.36Å; K112-D214 VanDerWaalsContact CE-OD1 3.29Å; K112-D214 WeakPolarHBondContact CE-OD1 3.44Å; K112-D214 IonicContact NZ-OD1 3.02Å; K112-D214 PolarHBondContact NZ-OD1 2.88Å; K112-T215 VanDerWaalsContact CE-O 3.23Å; K112-T215 WeakPolarHBondContact CE-O 3.33Å; K112-T215 PolarHBondContact NZ-O 2.89Å; K112-T215 PolarHBondContact NZ-OG1 2.68Å; K112-L217 WeakPolarHBondContact CE-O 3.49Å; K112-L217 PolarHBondContact NZ-O 2.99Å; K112-F218 HydrophobicContact CB-CE1 3.85Å; K112-F218 HydrophobicContact CB-CE2 4.15Å; K112-F218 HydrophobicContact CB-CZ 3.51Å; K112-F218 HydrophobicContact CG-CD1 4.34Å; K112-F218 HydrophobicContact CG-CE1 3.94Å; K112-F218 HydrophobicContact CG-CE2 4.39Å; K112-F218 HydrophobicContact CG-CZ 3.96Å; K112-M221 HydrophobicContact CD-SD 4.22Å; K112-M221 HydrophobicContact CG-CE 3.89Å; K112-M221 HydrophobicContact CG-SD 3.83Å
113I98.2Very high98Very high71 Ų7126.8 Ų26.836%0.36418%0.176SC..Hα-helixtrans-57.2-54.3174.8-69.4166.9000109.5L78 L109 Q110 A115 S116 C117L78-I113 HydrophobicContact CD1-CG2 3.52Å; L109-I113 HydrophobicContact CD1-CD1 3.9Å; L109-I113 HydrophobicContact CD1-CG1 4.27Å; L109-I113 HydrophobicContact CG-CD1 3.89Å; L109-I113 VanDerWaalsContact O-CG1 3.28Å; L109-I113 WeakPolarHBondContact O-CG1 3.39Å; L109-I113 PolarHBondContact O-N 3.19Å; Q110-I113 PolarHBondContact O-N 3.3Å; I113-A115 PolarHBondContact O-N 3.16Å; I113-S116 PolarHBondContact O-N 3.44Å; I113-S116 PolarHBondContact O-OG 2.89Å; I113-C117 PolarHBondContact O-N 2.82Å; I113-C117 PolarHBondContact O-SG 3.46Å
114V98.3Very high98Very high4 Ų426.7 Ų26.72%0.02418%0.175CC..Hα-helixtrans-60.1-46.8179.2172.10000111.2I58 T60 L78 I84 T87 Q110 S116 C117I58-V114 HydrophobicContact CG2-CG1 4.5Å; I58-V114 HydrophobicContact CG2-CG2 3.84Å; T60-V114 HydrophobicContact CG2-CB 3.72Å; T60-V114 HydrophobicContact CG2-CG1 3.87Å; T60-V114 HydrophobicContact CG2-CG2 3.83Å; L78-V114 HydrophobicContact CD1-CG2 4.34Å; I84-V114 HydrophobicContact CD1-CB 4.38Å; I84-V114 HydrophobicContact CD1-CG1 3.6Å; T87-V114 HydrophobicContact CG2-CG1 4.02Å; Q110-V114 WeakPolarHBondContact O-CB 3.38Å; Q110-V114 WeakPolarHBondContact O-CG2 3.18Å; Q110-V114 PolarHBondContact O-N 3.05Å; V114-S116 PolarHBondContact O-N 3.16Å; V114-C117 PolarHBondContact O-N 2.88Å; V114-C117 VanDerWaalsContact O-N 3.09Å
115A97.8Very high98.1Very high5 Ų525.4 Ų25.44%0.04116%0.161CC..Hα-helixtrans-64.7-21.7177.400000113.6E111 K112 I113 T118 F121 F218 M221E111-A115 VanDerWaalsContact O-CB 3.24Å; E111-A115 WeakPolarHBondContact O-CB 3.27Å; E111-A115 PolarHBondContact O-N 2.96Å; K112-A115 PolarHBondContact O-N 2.99Å; I113-A115 PolarHBondContact O-N 3.16Å; A115-T118 VanDerWaalsContact O-CG2 3.27Å; A115-T118 WeakPolarHBondContact O-CG2 3.2Å; A115-F121 HydrophobicContact CB-CD1 4.39Å; A115-F121 HydrophobicContact CB-CD2 4.11Å; A115-F121 HydrophobicContact CB-CE2 4.32Å; A115-F121 HydrophobicContact CB-CG 4.18Å; A115-F218 HydrophobicContact CB-CE1 4.15Å; A115-M221 HydrophobicContact CB-CE 3.77Å
116S96.9Very high98.1Very high82 Ų8222.1 Ų22.157%0.57313%0.128SC*.Hα-helixtrans-80.6-19.5175.375.60000113.4K112 I113 V114K112-S116 WeakPolarHBondContact O-CB 3.03Å; K112-S116 PolarHBondContact O-N 2.66Å; K112-S116 PolarHBondContact O-OG 2.77Å; I113-S116 PolarHBondContact O-N 3.44Å; I113-S116 PolarHBondContact O-OG 2.89Å; V114-S116 PolarHBondContact O-N 3.16Å
117C97.7Very high98Very high36 Ų3625.2 Ų25.224%0.24314%0.14CC..THydrogen-bonded Turntrans-95.97.8179.8-63.20000113.1L78 Q83 I84 I113 V114L78-C117 HydrophobicContact CD2-CB 3.97Å; Q83-C117 PolarHBondContact NE2-O 2.7Å; I84-C117 HydrophobicContact CD1-CB 4.17Å; I84-C117 HydrophobicContact CG1-CB 4.41Å; I84-C117 PolarHBondContact N-O 3.41Å; I113-C117 PolarHBondContact O-N 2.82Å; I113-C117 PolarHBondContact O-SG 3.46Å; V114-C117 PolarHBondContact O-N 2.88Å; V114-C117 VanDerWaalsContact O-N 3.09Å
118T97.6Very high97.9Very high20 Ų2029 Ų2912%0.12315%0.152CC..EExtended strand (participates in β ladder)trans-104.1147.7-173.1-155.80000112.8I84 V86 T87 A115 D120 F121I84-T118 WeakPolarHBondContact CG2-OG1 3.31Å; I84-T118 CarbonylContact O-C 3.58Å; I84-T118 VanDerWaalsContact O-CA 3.29Å; I84-T118 WeakPolarHBondContact O-CA 3.49Å; V86-T118 VanDerWaalsContact C-OG1 3.31Å; V86-T118 WeakPolarHBondContact CA-OG1 3.45Å; T87-T118 PolarHBondContact N-OG1 3.47Å; T87-T118 VanDerWaalsContact N-OG1 3.11Å; T87-T118 VanDerWaalsContact OG1-CB 3.26Å; T87-T118 WeakPolarHBondContact OG1-CB 3.26Å; T87-T118 PolarHBondContact OG1-OG1 2.97Å; T87-T118 VanDerWaalsContact OG1-OG1 3.04Å; A115-T118 VanDerWaalsContact O-CG2 3.27Å; A115-T118 WeakPolarHBondContact O-CG2 3.2Å; T118-D120 WeakPolarHBondContact CG2-O 3.4Å; T118-D120 PolarHBondContact OG1-O 3.49Å; T118-F121 HydrophobicContact CG2-CB 3.81Å
119N96.8Very high97.9Very high75 Ų7530.7 Ų30.740%0.40116%0.159SC..EExtended strand (participates in β ladder)trans-70.6-46.5169.6-66.9-48.2000110.8Q83 I84 D85Q83-N119 PolarHBondContact NE2-OD1 2.94Å; Q83-N119 VanDerWaalsContact NE2-OD1 3.11Å; I84-N119 PolarHBondContact O-N 3.26Å; D85-N119 WeakPolarHBondContact O-CB 3.35Å; D85-N119 PolarHBondContact O-N 2.94Å
120D97.6Very high97.9Very high43 Ų4332.9 Ų32.923%0.2317%0.169CC..EExtended strand (participates in β ladder)trans-124.8120.3179.8-82-74.8000112.2W22 D85 V86 T87 T118 I122 S223W22-D120 HydrophobicContact CE3-CB 4.17Å; W22-D120 HydrophobicContact CZ3-CB 3.83Å; W22-D120 VanDerWaalsContact CZ3-CG 3.45Å; D85-D120 PolarHBondContact O-N 3.19Å; D85-D120 VanDerWaalsContact O-N 3.1Å; V86-D120 CarbonylContact C-O 3.55Å; V86-D120 WeakPolarHBondContact CA-O 3.29Å; V86-D120 HydrophobicContact CG2-CB 4.4Å; T87-D120 PolarHBondContact N-O 2.89Å; T118-D120 WeakPolarHBondContact CG2-O 3.4Å; T118-D120 PolarHBondContact OG1-O 3.49Å; D120-I122 HydrophobicContact CB-CD1 4.3Å; D120-S223 VanDerWaalsContact OD1-CB 3.31Å; D120-S223 WeakPolarHBondContact OD1-CB 3.36Å; D120-S223 PolarHBondContact OD1-OG 2.99Å
121F98Very high97.8Very high3 Ų330.7 Ų30.71%0.01316%0.159CC..EExtended strand (participates in β ladder)trans-101.7109.7172.5177.4-136.9000110.1T87 D89 L100 K102 A115 T118 F218 M221 T222 S223 R224T87-F121 HydrophobicContact CG2-CD2 3.94Å; T87-F121 HydrophobicContact CG2-CE2 4.21Å; D89-F121 HydrophobicContact CB-CE2 3.6Å; D89-F121 HydrophobicContact CB-CZ 4.07Å; L100-F121 HydrophobicContact CD1-CE1 4.45Å; L100-F121 HydrophobicContact CD2-CE1 4.34Å; K102-F121 HydrophobicContact CD-CZ 4.5Å; A115-F121 HydrophobicContact CB-CD1 4.39Å; A115-F121 HydrophobicContact CB-CD2 4.11Å; A115-F121 HydrophobicContact CB-CE2 4.32Å; A115-F121 HydrophobicContact CB-CG 4.18Å; T118-F121 HydrophobicContact CG2-CB 3.81Å; F121-F218 HydrophobicContact CE1-CD1 4.03Å; F121-F218 HydrophobicContact CZ-CD1 4.38Å; F121-M221 WeakPolarHBondContact CB-O 3.44Å; F121-M221 HydrophobicContact CD1-CB 3.99Å; F121-T222 WeakPolarHBondContact CD1-OG1 3.22Å; F121-T222 WeakPolarHBondContact CE1-OG1 3.32Å; F121-S223 PolarHBondContact N-OG 2.79Å; F121-S223 PolarHBondContact O-N 3.23Å; F121-S223 PolarHBondContact O-OG 3.27Å; F121-R224 PolarHBondContact O-N 2.98Å
122I98.4Very high97.6Very high0 Ų037.1 Ų37.10%019%0.187CC..EExtended strand (participates in β ladder)trans-103.2109.3-176.6-49.3-62000109.4A18 W22 V86 T87 F88 D89 D120 R224 Y226A18-I122 HydrophobicContact CB-CG2 4.12Å; W22-I122 HydrophobicContact CD2-CD1 3.79Å; W22-I122 HydrophobicContact CD2-CG1 4.16Å; W22-I122 HydrophobicContact CE3-CD1 4.17Å; W22-I122 HydrophobicContact CG-CD1 4.24Å; W22-I122 HydrophobicContact CG-CG1 4.19Å; W22-I122 HydrophobicContact CZ2-CD1 4.25Å; W22-I122 HydrophobicContact CZ3-CD1 4.49Å; V86-I122 HydrophobicContact CG2-CG1 3.61Å; T87-I122 PolarHBondContact O-N 3Å; F88-I122 WeakPolarHBondContact CA-O 3.49Å; F88-I122 HydrophobicContact CD1-CB 3.74Å; F88-I122 HydrophobicContact CD1-CG1 4.25Å; F88-I122 HydrophobicContact CD1-CG2 3.97Å; F88-I122 HydrophobicContact CE1-CB 4.02Å; F88-I122 HydrophobicContact CE1-CG1 4.06Å; F88-I122 HydrophobicContact CE1-CG2 4.15Å; D89-I122 PolarHBondContact N-O 2.74Å; D89-I122 VanDerWaalsContact N-O 3.16Å; D120-I122 HydrophobicContact CB-CD1 4.3Å; I122-R224 HydrophobicContact CD1-CB 3.82Å; I122-R224 HydrophobicContact CD1-CG 4.18Å; I122-Y226 HydrophobicContact CG2-CD2 3.55Å; I122-Y226 HydrophobicContact CG2-CE2 3.66Å
123A98.3Very high97.5Very high0 Ų042 Ų420%021%0.205CC..EExtended strand (participates in β ladder)trans-84.2134.7175.400000111D89 L100 T222 R224 I225 Y226D89-A123 CarbonylContact O-C 3.56Å; D89-A123 WeakPolarHBondContact O-CA 3.29Å; L100-A123 HydrophobicContact CD2-CB 3.73Å; A123-T222 HydrophobicContact CB-CG2 3.86Å; A123-R224 PolarHBondContact N-O 3.37Å; A123-I225 HydrophobicContact CB-CD1 4.42Å; A123-I225 HydrophobicContact CB-CG1 4.1Å; A123-I225 HydrophobicContact CB-CG2 4.36Å; A123-I225 CarbonylContact O-C 3.5Å; A123-I225 VanDerWaalsContact O-CA 3.29Å; A123-I225 WeakPolarHBondContact O-CA 3.48Å; A123-Y226 PolarHBondContact O-N 3.12Å
124I98.7Very high97.5Very high0 Ų038.9 Ų38.90%019%0.189CC..EExtended strand (participates in β ladder)trans-122.2116.4-180-49.5170.3000109.3A14 A18 T36 F88 D89 G90A14-I124 HydrophobicContact CB-CG2 3.6Å; A18-I124 HydrophobicContact CB-CD1 3.68Å; A18-I124 HydrophobicContact CB-CG1 3.84Å; T36-I124 HydrophobicContact CG2-CB 4.37Å; T36-I124 HydrophobicContact CG2-CG2 3.97Å; F88-I124 HydrophobicContact CB-CD1 3.96Å; F88-I124 HydrophobicContact CD1-CD1 3.99Å; F88-I124 HydrophobicContact CG-CD1 4.37Å; D89-I124 PolarHBondContact O-N 3.42Å; G90-I124 WeakPolarHBondContact CA-O 3.42Å
125I98.4Very high97.4Very high0 Ų038.9 Ų38.90%019%0.19CC..EExtended strand (participates in β ladder)trans-135.5164.3-175.760.3164.2000112.3A91 V94 K129 H130 I225 Y226 I227 G228A91-I125 HydrophobicContact CB-CG2 3.89Å; V94-I125 HydrophobicContact CB-CD1 4.15Å; V94-I125 HydrophobicContact CG2-CD1 3.86Å; V94-I125 HydrophobicContact CG2-CG2 4.31Å; I125-K129 HydrophobicContact CB-CB 4.01Å; I125-K129 HydrophobicContact CB-CD 3.97Å; I125-K129 HydrophobicContact CD1-CB 4.01Å; I125-K129 HydrophobicContact CG2-CB 4.22Å; I125-K129 HydrophobicContact CG2-CD 3.95Å; I125-H130 HydrophobicContact CD1-CB 3.93Å; I125-I225 HydrophobicContact CD1-CG2 4.02Å; I125-I225 HydrophobicContact CG1-CG2 3.83Å; I125-Y226 PolarHBondContact N-O 3.16Å; I125-I227 HydrophobicContact CD1-CD1 4.42Å; I125-I227 HydrophobicContact CD1-CG1 4.01Å; I125-I227 HydrophobicContact CD1-CG2 4.49Å; I125-I227 HydrophobicContact CG1-CB 4.35Å; I125-I227 HydrophobicContact CG1-CG1 3.9Å; I125-I227 HydrophobicContact CG1-CG2 4.32Å; I125-I227 CarbonylContact O-C 3.57Å; I125-I227 WeakPolarHBondContact O-CA 3.49Å; I125-G228 PolarHBondContact O-N 2.91Å
126D97.6Very high97.3Very high0 Ų041.4 Ų41.40%021%0.207CC..EExtended strand (participates in β ladder)trans-93.2156.4162.569.884.2000110.1L7 K11 R128 K129 G228L7-D126 HydrophobicContact CD1-CB 3.8Å; L7-D126 VanDerWaalsContact CD1-CG 3.49Å; K11-D126 HydrophobicContact CG-CB 4.29Å; D126-R128 PolarHBondContact O-N 2.65Å; D126-R128 VanDerWaalsContact OD1-CB 3.27Å; D126-R128 WeakPolarHBondContact OD1-CB 3.43Å; D126-R128 WeakPolarHBondContact OD1-CG 3.27Å; D126-R128 IonicContact OD1-CZ 3.63Å; D126-R128 PolarHBondContact OD1-N 3.27Å; D126-R128 IonicContact OD1-NE 3.94Å; D126-R128 PolarHBondContact OD1-NE 3.5Å; D126-R128 IonicContact OD1-NH2 3.64Å; D126-R128 PolarHBondContact OD1-NH2 2.75Å; D126-R128 IonicContact OD2-CZ 3.42Å; D126-R128 IonicContact OD2-NE 3.97Å; D126-R128 IonicContact OD2-NH2 2.82Å; D126-R128 PolarHBondContact OD2-NH2 2.91Å; D126-K129 WeakPolarHBondContact O-CB 3.24Å; D126-K129 PolarHBondContact O-N 2.7Å; D126-G228 WeakPolarHBondContact CA-O 3.47Å
127E96.9Very high97.3Very high71 Ų7144.4 Ų44.433%0.33221%0.207SC..G310 helixtrans-53.9-24.3-172.565.4179.3-156.700115.1K129 H130 I227 G228 N229 L230E127-K129 PolarHBondContact O-N 3.06Å; E127-H130 PolarHBondContact O-N 2.86Å; E127-I227 HydrophobicContact CB-CG2 4.02Å; E127-G228 PolarHBondContact N-O 2.54Å; E127-N229 WeakPolarHBondContact OE2-CA 3.11Å; E127-N229 WeakPolarHBondContact OE2-CB 3.33Å; E127-L230 HydrophobicContact CG-CG 4.15Å; E127-L230 WeakPolarHBondContact OE1-CB 3.34Å; E127-L230 WeakPolarHBondContact OE1-CD1 3.4Å; E127-L230 WeakPolarHBondContact OE1-CG 3.42Å; E127-L230 PolarHBondContact OE2-N 3.12Å
128R96.4Very high97.3Very high97 Ų9744.2 Ų44.237%0.36620%0.201SC..G310 helixtrans-69.8-16.5179.4-52.7172-59149.99.7113I2 L7 D126 Y137I2-R128 HydrophobicContact CD1-CG 4.2Å; L7-R128 VanDerWaalsContact CD1-CZ 3.49Å; L7-R128 VanDerWaalsContact CD1-NE 3.34Å; D126-R128 PolarHBondContact O-N 2.65Å; D126-R128 VanDerWaalsContact OD1-CB 3.27Å; D126-R128 WeakPolarHBondContact OD1-CB 3.43Å; D126-R128 WeakPolarHBondContact OD1-CG 3.27Å; D126-R128 IonicContact OD1-CZ 3.63Å; D126-R128 PolarHBondContact OD1-N 3.27Å; D126-R128 IonicContact OD1-NE 3.94Å; D126-R128 PolarHBondContact OD1-NE 3.5Å; D126-R128 IonicContact OD1-NH2 3.64Å; D126-R128 PolarHBondContact OD1-NH2 2.75Å; D126-R128 IonicContact OD2-CZ 3.42Å; D126-R128 IonicContact OD2-NE 3.97Å; D126-R128 IonicContact OD2-NH2 2.82Å; D126-R128 PolarHBondContact OD2-NH2 2.91Å; R128-Y137 WeakPolarHBondContact O-CB 3.49Å; R128-Y137 WeakPolarHBondContact O-CD2 3.16Å
129K97.7Very high97.2Very high35 Ų3548.1 Ų48.115%0.15223%0.225CC..G310 helixtrans-94-8-178.8-57.4-178.9168.4-165.60112.4A91 E93 V94 I125 D126 E127A91-K129 WeakPolarHBondContact O-CD 3.2Å; A91-K129 WeakPolarHBondContact O-CE 3.25Å; A91-K129 PolarHBondContact O-NZ 2.95Å; E93-K129 CarbonylContact C-O 3.57Å; E93-K129 WeakPolarHBondContact CA-O 3.4Å; V94-K129 PolarHBondContact N-O 3.44Å; I125-K129 HydrophobicContact CB-CB 4.01Å; I125-K129 HydrophobicContact CB-CD 3.97Å; I125-K129 HydrophobicContact CD1-CB 4.01Å; I125-K129 HydrophobicContact CG2-CB 4.22Å; I125-K129 HydrophobicContact CG2-CD 3.95Å; D126-K129 WeakPolarHBondContact O-CB 3.24Å; D126-K129 PolarHBondContact O-N 2.7Å; E127-K129 PolarHBondContact O-N 3.06Å
130H97.8Very high97.2Very high68 Ų6850.8 Ų50.832%0.31523%0.233SC..BIsolated β-bridgetrans-93.2107.1179-178.6-132.8000110.4I125 E127 Y137 I227I125-H130 HydrophobicContact CD1-CB 3.93Å; E127-H130 PolarHBondContact O-N 2.86Å; H130-Y137 WeakPolarHBondContact O-CE2 3.43Å; H130-I227 HydrophobicContact CB-CD1 3.93Å
131S96.7Very high97.3Very high6 Ų648.9 Ų48.94%0.04222%0.224CC..  trans-115.2164.5-173.376.50000111.7E93 V94 D95 E96 R133E93-S131 WeakPolarHBondContact CG-OG 3.35Å; E93-S131 WeakPolarHBondContact OE1-CB 3.16Å; E93-S131 PolarHBondContact OE1-OG 2.91Å; V94-S131 WeakPolarHBondContact O-CA 3.43Å; V94-S131 WeakPolarHBondContact O-CB 3.35Å; V94-S131 PolarHBondContact O-N 2.82Å; V94-S131 PolarHBondContact O-OG 2.84Å; D95-S131 CarbonylContact C-O 3.45Å; D95-S131 WeakPolarHBondContact CA-O 3.47Å; E96-S131 PolarHBondContact N-O 2.86Å; S131-R133 VanDerWaalsContact OG-C 3.3Å; S131-R133 PolarHBondContact OG-N 2.74Å; S131-R133 PolarHBondContact OG-O 3.13Å; S131-R133 VanDerWaalsContact OG-O 3.09Å
132K95.7Very high97.3Very high144 Ų14448.8 Ų48.863%0.62622%0.224SC*.SBendtrans-74.2-37.2167.8-169.5177.4-179.9176.20111.6E96E96-K132 WeakPolarHBondContact CG-O 3.25Å; E96-K132 PolarHBondContact N-O 2.96Å; E96-K132 WeakPolarHBondContact OE2-CE 3.49Å; E96-K132 WeakPolarHBondContact OE2-CG 3.29Å
133R96.4Very high97.3Very high121 Ų12148.8 Ų48.846%0.45722%0.224SC..SBendtrans-141.4137.4-177-60.2-176.4-61.6-179.74.8109.6S131 S136S131-R133 VanDerWaalsContact OG-C 3.3Å; S131-R133 PolarHBondContact OG-N 2.74Å; S131-R133 PolarHBondContact OG-O 3.13Å; S131-R133 VanDerWaalsContact OG-O 3.09Å; R133-S136 WeakPolarHBondContact O-CB 3.37Å; R133-S136 PolarHBondContact O-N 2.84Å; R133-S136 PolarHBondContact O-OG 3.18Å
134L97.7Very high97.3Very high6 Ų648.8 Ų48.83%0.03122%0.224CC..THydrogen-bonded Turntrans-55.1139.7172.8-58.4-178.3000111.7E93 D95 H99 I101 W199 L217E93-L134 HydrophobicContact CB-CD2 4.36Å; E93-L134 HydrophobicContact CG-CD2 4.11Å; D95-L134 HydrophobicContact CB-CD2 3.81Å; D95-L134 HydrophobicContact CB-CG 3.87Å; H99-L134 HydrophobicContact CB-CD1 4.2Å; I101-L134 HydrophobicContact CD1-CB 3.92Å; I101-L134 HydrophobicContact CG1-CB 4.2Å; I101-L134 HydrophobicContact CG1-CD1 3.97Å; I101-L134 HydrophobicContact CG1-CD2 4.09Å; I101-L134 HydrophobicContact CG1-CG 4.3Å; L134-W199 HydrophobicContact CB-CZ2 3.71Å; L134-W199 HydrophobicContact CD1-CD2 4.02Å; L134-W199 HydrophobicContact CD1-CG 4.02Å; L134-W199 HydrophobicContact CD1-CZ2 4.42Å; L134-L217 HydrophobicContact CD1-CD2 3.89Å
135G96.9Very high97.4Very high4 Ų448.8 Ų48.84%0.04122%0.224CC..THydrogen-bonded Turntrans91.3-0.4-173.300000114.9E93 T193E93-G135 WeakPolarHBondContact OE2-CA 3.41Å; E93-G135 PolarHBondContact OE2-N 2.89Å; G135-T193 WeakPolarHBondContact O-CG2 3.44Å
136S96.1Very high97.4Very high58 Ų5848.8 Ų48.841%0.40622%0.224SC..SBendtrans-76.3-43.1-177.6-60.60000111.9E93 R133E93-S136 WeakPolarHBondContact OE1-CA 3.35Å; E93-S136 WeakPolarHBondContact OE1-CB 3.24Å; E93-S136 PolarHBondContact OE1-N 2.93Å; E93-S136 PolarHBondContact OE2-N 2.77Å; R133-S136 WeakPolarHBondContact O-CB 3.37Å; R133-S136 PolarHBondContact O-N 2.84Å; R133-S136 PolarHBondContact O-OG 3.18Å
137Y96.1Very high97.4Very high145 Ų14551.6 Ų51.657%0.56924%0.241SC*.SBendtrans-112.5-31.7-179.8-56.3-47.3000111.8E93 R128 H130 T139E93-Y137 PolarHBondContact OE1-N 2.66Å; R128-Y137 WeakPolarHBondContact O-CB 3.49Å; R128-Y137 WeakPolarHBondContact O-CD2 3.16Å; H130-Y137 WeakPolarHBondContact O-CE2 3.43Å; Y137-T139 PolarHBondContact O-N 3.36Å
138W97.3Very high97.5Very high32 Ų3250.3 Ų50.312%0.12124%0.238CC..  trans-90.695.6172.2-178.2-97000111.6D92 E93 I101 G104 K140 G141D92-W138 HydrophobicContact CB-CD2 3.59Å; D92-W138 HydrophobicContact CB-CE3 3.53Å; D92-W138 HydrophobicContact CB-CG 4.1Å; D92-W138 HydrophobicContact CB-CH2 4.09Å; D92-W138 HydrophobicContact CB-CZ2 4.19Å; D92-W138 HydrophobicContact CB-CZ3 3.77Å; D92-W138 WeakPolarHBondContact OD1-CH2 3.36Å; D92-W138 VanDerWaalsContact OD1-CZ3 3.31Å; D92-W138 WeakPolarHBondContact OD1-CZ3 3.22Å; E93-W138 HydrophobicContact CB-CB 3.74Å; E93-W138 VanDerWaalsContact OE2-CB 3.28Å; E93-W138 WeakPolarHBondContact OE2-CB 3.48Å; E93-W138 PolarHBondContact OE2-N 2.94Å; E93-W138 VanDerWaalsContact OE2-N 3.14Å; I101-W138 HydrophobicContact CG2-CG 4.3Å; G104-W138 VanDerWaalsContact CA-CH2 3.5Å; W138-K140 HydrophobicContact CD2-CB 4.43Å; W138-K140 HydrophobicContact CH2-CB 4.45Å; W138-K140 HydrophobicContact CH2-CD 3.74Å; W138-K140 HydrophobicContact CH2-CG 4.48Å; W138-K140 HydrophobicContact CZ2-CB 3.83Å; W138-K140 HydrophobicContact CZ2-CD 3.95Å; W138-K140 HydrophobicContact CZ2-CG 4.33Å; W138-K140 HydrophobicContact CZ3-CD 4.12Å; W138-G141 PolarHBondContact NE1-O 3.39Å
139T96.4Very high97.6Very high103 Ų10354 Ų5463%0.63226%0.262SS*.  trans-99.72.9-175.558.80000114.3Y137 G141Y137-T139 PolarHBondContact O-N 3.36Å; T139-G141 PolarHBondContact O-N 2.82Å
140K97.2Very high97.7Very high131 Ų13152.9 Ų52.957%0.5726%0.259SS*.SBendtrans-72.3-18.1179.8-65-174.7-177.8176.40112.9W138W138-K140 HydrophobicContact CD2-CB 4.43Å; W138-K140 HydrophobicContact CH2-CB 4.45Å; W138-K140 HydrophobicContact CH2-CD 3.74Å; W138-K140 HydrophobicContact CH2-CG 4.48Å; W138-K140 HydrophobicContact CZ2-CB 3.83Å; W138-K140 HydrophobicContact CZ2-CD 3.95Å; W138-K140 HydrophobicContact CZ2-CG 4.33Å; W138-K140 HydrophobicContact CZ3-CD 4.12Å
141G97.9Very high97.7Very high3 Ų352.7 Ų52.73%0.03126%0.258CS..  trans105.2157.4-176.800000111.7W138 T139 P143 W189W138-G141 PolarHBondContact NE1-O 3.39Å; T139-G141 PolarHBondContact O-N 2.82Å; G141-P143 WeakPolarHBondContact O-CD 3.18Å; G141-W189 CarbonylContact C-O 3.53Å; G141-W189 WeakPolarHBondContact CA-O 3.27Å
142L98.7Very high97.8Very high1 Ų157.8 Ų57.81%0.00528%0.279CS..EExtended strand (participates in β ladder)trans-67.4118.4174.9173.464.1000109.3I101 I144 W189 F191 L206 L217I101-L142 HydrophobicContact CG1-CD1 4.35Å; I101-L142 HydrophobicContact CG2-CD1 4.35Å; L142-I144 HydrophobicContact CD2-CD1 4.46Å; L142-I144 HydrophobicContact CD2-CG1 4.39Å; L142-I144 HydrophobicContact CG-CG1 4.24Å; L142-W189 HydrophobicContact CB-CB 4.46Å; L142-W189 HydrophobicContact CB-CE3 4.35Å; L142-W189 HydrophobicContact CD2-CE3 4.01Å; L142-W189 HydrophobicContact CD2-CZ3 4.43Å; L142-W189 PolarHBondContact N-O 3.31Å; L142-W189 PolarHBondContact O-N 3.28Å; L142-F191 HydrophobicContact CB-CD1 4.37Å; L142-F191 HydrophobicContact CB-CE1 4.27Å; L142-L206 HydrophobicContact CD2-CD1 3.82Å; L142-L217 HydrophobicContact CD1-CD2 3.88Å; L142-L217 HydrophobicContact CD1-CG 3.66Å; L142-L217 HydrophobicContact CD2-CD1 3.76Å; L142-L217 HydrophobicContact CD2-CD2 4.27Å; L142-L217 HydrophobicContact CD2-CG 3.65Å; L142-L217 HydrophobicContact CG-CG 4.32Å
143P98.8Very high97.9Very high0 Ų055 Ų550%028%0.275CS..EExtended strand (participates in β ladder)trans-66.4138.5174.5-23.738.9000110.9K102 L108 G141 L187 T215 G216K102-P143 WeakPolarHBondContact O-CD 3.33Å; K102-P143 VanDerWaalsContact O-CG 3.27Å; K102-P143 WeakPolarHBondContact O-CG 3.28Å; L108-P143 HydrophobicContact CD2-CB 3.74Å; G141-P143 WeakPolarHBondContact O-CD 3.18Å; P143-L187 CarbonylContact C-O 3.52Å; P143-L187 WeakPolarHBondContact CA-O 3.26Å; P143-T215 CarbonylContact O-C 3.56Å; P143-G216 WeakPolarHBondContact O-CA 3.18Å; P143-G216 PolarHBondContact O-N 2.72Å
144I98.9Very high98Very high0 Ų049.2 Ų49.20%025%0.254CS..EExtended strand (participates in β ladder)trans-139.6118.8179.1-58.7170.7000107.5L142 V146 I158 L186 L187 W189 L206 I212L142-I144 HydrophobicContact CD2-CD1 4.46Å; L142-I144 HydrophobicContact CD2-CG1 4.39Å; L142-I144 HydrophobicContact CG-CG1 4.24Å; I144-V146 HydrophobicContact CG2-CG1 3.89Å; I144-I158 HydrophobicContact CD1-CD1 3.58Å; I144-L186 WeakPolarHBondContact O-CA 3.34Å; I144-L187 HydrophobicContact CB-CB 4.42Å; I144-L187 PolarHBondContact N-O 3.25Å; I144-L187 PolarHBondContact O-N 3.02Å; I144-W189 HydrophobicContact CD1-CB 3.94Å; I144-L206 HydrophobicContact CD1-CD1 4.31Å; I144-L206 HydrophobicContact CD1-CD2 4.19Å; I144-I212 HydrophobicContact CG2-CB 4.49Å; I144-I212 HydrophobicContact CG2-CD1 3.79Å; I144-I212 HydrophobicContact CG2-CG1 3.93Å; I144-I212 HydrophobicContact CG2-CG2 3.9Å
145E98.9Very high98.1Very high0 Ų050.1 Ų50.10%026%0.258CS..EExtended strand (participates in β ladder)trans-83.5128.5177.7-170.7163164.600109.6L108 L109 T180 N182 N184 F185 L186 V213 D214L108-E145 HydrophobicContact CD1-CB 4.02Å; L108-E145 HydrophobicContact CD2-CB 4.34Å; L108-E145 HydrophobicContact CG-CB 4.35Å; L109-E145 VanDerWaalsContact CB-OE2 3.25Å; L109-E145 WeakPolarHBondContact CB-OE2 3.31Å; E145-T180 HydrophobicContact CG-CG2 4.06Å; E145-T180 PolarHBondContact OE1-OG1 3.36Å; E145-N182 WeakPolarHBondContact OE1-CB 3.2Å; E145-N182 PolarHBondContact OE1-ND2 2.95Å; E145-N184 HydrophobicContact CG-CB 3.45Å; E145-N184 VanDerWaalsContact CG-CB 3.45Å; E145-N184 WeakPolarHBondContact OE1-CB 3.36Å; E145-N184 PolarHBondContact OE1-ND2 2.78Å; E145-F185 WeakPolarHBondContact CA-O 3.17Å; E145-L186 HydrophobicContact CB-CD2 4.06Å; E145-V213 HydrophobicContact CB-CB 4.44Å; E145-V213 HydrophobicContact CG-CB 4.3Å; E145-V213 PolarHBondContact O-N 3.4Å; E145-D214 PolarHBondContact N-O 3.43Å; E145-D214 PolarHBondContact O-N 3.27Å
146V98.9Very high98.1Very high0 Ų052.4 Ų52.40%027%0.271CS..EExtended strand (participates in β ladder)trans-134.3143.2-172.8-56.20000111.7I144 F151 V154 N184 F185 L187 G211 I212I144-V146 HydrophobicContact CG2-CG1 3.89Å; V146-F151 HydrophobicContact CG2-CB 3.93Å; V146-V154 HydrophobicContact CG1-CB 4.39Å; V146-V154 HydrophobicContact CG1-CG1 3.84Å; V146-N184 WeakPolarHBondContact O-CB 3.46Å; V146-F185 HydrophobicContact CG2-CB 3.96Å; V146-F185 PolarHBondContact N-O 3.35Å; V146-F185 PolarHBondContact O-N 2.92Å; V146-L187 HydrophobicContact CG1-CD1 4Å; V146-L187 HydrophobicContact CG1-CG 4.18Å; V146-L187 HydrophobicContact CG2-CD1 4.43Å; V146-L187 HydrophobicContact CG2-CG 4.09Å; V146-G211 CarbonylContact C-O 3.58Å; V146-G211 WeakPolarHBondContact CA-O 3.43Å; V146-G211 WeakPolarHBondContact CB-O 3.21Å; V146-I212 HydrophobicContact CG1-CG1 4.21Å
147V98.8Very high98.3Very high59 Ų5955.6 Ų55.636%0.35827%0.274SS..  trans-57.6131170.2178.30000108.5M149 A150 F151 G211 V213V147-M149 VanDerWaalsContact C-N 3.29Å; V147-M149 PolarHBondContact O-N 3.23Å; V147-M149 VanDerWaalsContact O-N 3.14Å; V147-A150 HydrophobicContact CB-CB 4.31Å; V147-A150 WeakPolarHBondContact O-CA 3.49Å; V147-A150 WeakPolarHBondContact O-CB 3.43Å; V147-A150 PolarHBondContact O-N 2.7Å; V147-F151 PolarHBondContact O-N 2.98Å; V147-G211 PolarHBondContact N-O 2.73Å; V147-V213 HydrophobicContact CG2-CG2 3.83Å
148P98.8Very high98.4Very high44 Ų4448.7 Ų48.729%0.28625%0.247SC..G310 helixtrans-53.6-41.2-172.9-31.837.5000114.1A150 F151 F185P148-A150 PolarHBondContact O-N 3.29Å; P148-F151 WeakPolarHBondContact O-CD1 3.34Å; P148-F151 PolarHBondContact O-N 2.88Å; P148-F185 HydrophobicContact CB-CD1 4.3Å; P148-F185 HydrophobicContact CB-CD2 4.02Å; P148-F185 HydrophobicContact CB-CE1 4.12Å; P148-F185 HydrophobicContact CB-CE2 3.83Å; P148-F185 HydrophobicContact CB-CG 4.25Å; P148-F185 HydrophobicContact CB-CZ 3.88Å; P148-F185 HydrophobicContact CG-CD1 4.11Å; P148-F185 HydrophobicContact CG-CE1 4.17Å; P148-F185 HydrophobicContact CG-CG 4.31Å; P148-F185 HydrophobicContact CG-CZ 4.43Å
149M98.5Very high98.4Very high174 Ų17450.1 Ų50.186%0.85726%0.255SS*.G310 helixtrans-61.7-27.7177.7123.9-179.3-73.800113V147V147-M149 VanDerWaalsContact C-N 3.29Å; V147-M149 PolarHBondContact O-N 3.23Å; V147-M149 VanDerWaalsContact O-N 3.14Å
150A98.5Very high98.5Very high12 Ų1253.1 Ų53.110%0.09926%0.259CS..G310 helixtrans-95.2-4.1-171.800000113.8V147 P148 K152 P153 V154V147-A150 HydrophobicContact CB-CB 4.31Å; V147-A150 WeakPolarHBondContact O-CA 3.49Å; V147-A150 WeakPolarHBondContact O-CB 3.43Å; V147-A150 PolarHBondContact O-N 2.7Å; P148-A150 PolarHBondContact O-N 3.29Å; A150-K152 VanDerWaalsContact C-N 3.27Å; A150-K152 PolarHBondContact O-N 2.79Å; A150-K152 VanDerWaalsContact O-N 3.13Å; A150-P153 VanDerWaalsContact O-CD 3.27Å; A150-P153 WeakPolarHBondContact O-CD 3.48Å; A150-V154 HydrophobicContact CB-CG2 4.06Å; A150-V154 WeakPolarHBondContact O-CB 3.49Å; A150-V154 VanDerWaalsContact O-CG2 3.24Å; A150-V154 WeakPolarHBondContact O-CG2 3.36Å; A150-V154 PolarHBondContact O-N 3.2Å
151F98.2Very high98.5Very high64 Ų6449.5 Ų49.528%0.28125%0.246SC..Hα-helixtrans-54.1-42.9-171.691.2-92.5000112.5V146 V147 P148 Q155 L168 F185V146-F151 HydrophobicContact CG2-CB 3.93Å; V147-F151 PolarHBondContact O-N 2.98Å; P148-F151 WeakPolarHBondContact O-CD1 3.34Å; P148-F151 PolarHBondContact O-N 2.88Å; F151-Q155 WeakPolarHBondContact O-CB 3.27Å; F151-Q155 PolarHBondContact O-N 2.81Å; F151-L168 HydrophobicContact CD2-CD1 4.32Å; F151-L168 HydrophobicContact CD2-CD2 4.26Å; F151-L168 HydrophobicContact CE2-CD2 4.18Å; F151-F185 HydrophobicContact CB-CD2 4.23Å; F151-F185 HydrophobicContact CD1-CD2 4.4Å; F151-F185 HydrophobicContact CD1-CE2 4.47Å; F151-F185 HydrophobicContact CG-CD2 4.44Å
152K98.5Very high98.5Very high112 Ų11250.2 Ų50.249%0.48725%0.248SC..Hα-helixtrans-75.4-45.9-175.6-171.865.5178.6-179.40113.5A150 Q155 T156A150-K152 VanDerWaalsContact C-N 3.27Å; A150-K152 PolarHBondContact O-N 2.79Å; A150-K152 VanDerWaalsContact O-N 3.13Å; K152-Q155 VanDerWaalsContact CD-OE1 3.24Å; K152-Q155 PolarHBondContact O-N 2.69Å; K152-T156 PolarHBondContact O-N 3.48Å; K152-T156 PolarHBondContact O-OG1 3.18Å
153P98.6Very high98.4Very high85 Ų8551.7 Ų51.755%0.55226%0.263SS*.Hα-helixtrans-56.6-46.6169.1-28.134.5000113.2A150 T156 R157A150-P153 VanDerWaalsContact O-CD 3.27Å; A150-P153 WeakPolarHBondContact O-CD 3.48Å; P153-T156 PolarHBondContact O-N 3.46Å; P153-R157 WeakPolarHBondContact O-CB 3.4Å; P153-R157 PolarHBondContact O-N 3.11Å
154V98.8Very high98.3Very high0 Ų053.7 Ų53.70%028%0.284CS..Hα-helixtrans-61.1-49.1178.5171.80000110.8V146 A150 T156 R157 I158 L187 I209 I212V146-V154 HydrophobicContact CG1-CB 4.39Å; V146-V154 HydrophobicContact CG1-CG1 3.84Å; A150-V154 HydrophobicContact CB-CG2 4.06Å; A150-V154 WeakPolarHBondContact O-CB 3.49Å; A150-V154 VanDerWaalsContact O-CG2 3.24Å; A150-V154 WeakPolarHBondContact O-CG2 3.36Å; A150-V154 PolarHBondContact O-N 3.2Å; V154-T156 VanDerWaalsContact C-N 3.26Å; V154-T156 PolarHBondContact O-N 3.18Å; V154-R157 PolarHBondContact O-N 3.27Å; V154-I158 HydrophobicContact CG1-CD1 3.58Å; V154-I158 HydrophobicContact CG1-CG1 4.19Å; V154-I158 WeakPolarHBondContact O-CG1 3.46Å; V154-I158 PolarHBondContact O-N 3.39Å; V154-L187 HydrophobicContact CB-CD1 4.3Å; V154-L187 HydrophobicContact CG1-CD1 3.81Å; V154-I209 HydrophobicContact CG2-CG2 4.07Å; V154-I212 HydrophobicContact CG1-CD1 3.79Å; V154-I212 HydrophobicContact CG1-CG1 3.53Å; V154-I212 HydrophobicContact CG2-CG1 4.15Å
155Q98.6Very high98.3Very high26 Ų2658.7 Ų58.712%0.12131%0.308CS..Hα-helixtrans-51.7-47175.4-172.5-16715.100111.4F151 K152 Q159 A166 L187F151-Q155 WeakPolarHBondContact O-CB 3.27Å; F151-Q155 PolarHBondContact O-N 2.81Å; K152-Q155 VanDerWaalsContact CD-OE1 3.24Å; K152-Q155 PolarHBondContact O-N 2.69Å; Q155-Q159 VanDerWaalsContact O-CG 3.26Å; Q155-Q159 WeakPolarHBondContact O-CG 3.34Å; Q155-Q159 PolarHBondContact O-N 2.9Å; Q155-Q159 PolarHBondContact O-NE2 3.09Å; Q155-Q159 VanDerWaalsContact O-NE2 3.11Å; Q155-A166 HydrophobicContact CB-CB 4.38Å; Q155-A166 HydrophobicContact CG-CB 3.76Å; Q155-A166 WeakPolarHBondContact CG-O 3.25Å; Q155-A166 PolarHBondContact NE2-O 3.01Å; Q155-L187 HydrophobicContact CB-CD1 4.18Å
156T98.5Very high98.3Very high52 Ų5258.7 Ų58.732%0.31931%0.308SS..Hα-helixtrans-66.5-41.2179.7-570000111.5K152 P153 V154 K160K152-T156 PolarHBondContact O-N 3.48Å; K152-T156 PolarHBondContact O-OG1 3.18Å; P153-T156 PolarHBondContact O-N 3.46Å; V154-T156 VanDerWaalsContact C-N 3.26Å; V154-T156 PolarHBondContact O-N 3.18Å; T156-K160 HydrophobicContact CG2-CD 4.2Å; T156-K160 WeakPolarHBondContact O-CB 3.36Å; T156-K160 WeakPolarHBondContact O-CG 3.31Å; T156-K160 PolarHBondContact O-N 2.97Å; T156-K160 VanDerWaalsContact O-N 3.08Å
157R98.6Very high98.3Very high124 Ų12461.1 Ų61.147%0.46832%0.32SS..Hα-helixtrans-66.7-45.4-178.3-176.361.1174133.21.7112.3P153 V154 K160 L161 I209P153-R157 WeakPolarHBondContact O-CB 3.4Å; P153-R157 PolarHBondContact O-N 3.11Å; V154-R157 PolarHBondContact O-N 3.27Å; R157-K160 PolarHBondContact O-N 2.86Å; R157-L161 HydrophobicContact CG-CD1 4.13Å; R157-L161 PolarHBondContact O-N 2.92Å; R157-I209 HydrophobicContact CB-CD1 4.42Å; R157-I209 HydrophobicContact CB-CG2 4.29Å; R157-I209 HydrophobicContact CG-CD1 3.78Å; R157-I209 HydrophobicContact CG-CG1 4.03Å; R157-I209 HydrophobicContact CG-CG2 4.01Å
158I98.6Very high98.3Very high0 Ų059.8 Ų59.80%031%0.31CS..Hα-helixtrans-57.4-51.8176.9-67.9167.1000110I144 V154 K160 L161 F162 A166 L187 W189 L206 I209 I212I144-I158 HydrophobicContact CD1-CD1 3.58Å; V154-I158 HydrophobicContact CG1-CD1 3.58Å; V154-I158 HydrophobicContact CG1-CG1 4.19Å; V154-I158 WeakPolarHBondContact O-CG1 3.46Å; V154-I158 PolarHBondContact O-N 3.39Å; I158-K160 VanDerWaalsContact C-N 3.29Å; I158-K160 PolarHBondContact O-N 2.85Å; I158-L161 PolarHBondContact O-N 2.82Å; I158-F162 HydrophobicContact CG2-CD2 4.31Å; I158-F162 PolarHBondContact O-N 3.42Å; I158-A166 HydrophobicContact CB-CB 4.45Å; I158-A166 HydrophobicContact CD1-CB 4.47Å; I158-A166 HydrophobicContact CG2-CB 4.33Å; I158-L187 HydrophobicContact CD1-CD1 4.34Å; I158-W189 HydrophobicContact CG2-CB 4.33Å; I158-W189 HydrophobicContact CG2-CD2 3.76Å; I158-W189 HydrophobicContact CG2-CG 3.61Å; I158-L206 HydrophobicContact CD1-CD2 4.29Å; I158-L206 HydrophobicContact CG1-CD2 3.86Å; I158-I209 HydrophobicContact CG1-CD1 4.09Å; I158-I212 HydrophobicContact CD1-CD1 4.25Å
159Q98.3Very high98.3Very high62 Ų6259.4 Ų59.429%0.2930%0.303SS..Hα-helixtrans-62.9-35.2-178.2-66173.8130.500112.1Q155 G163 A166Q155-Q159 VanDerWaalsContact O-CG 3.26Å; Q155-Q159 WeakPolarHBondContact O-CG 3.34Å; Q155-Q159 PolarHBondContact O-N 2.9Å; Q155-Q159 PolarHBondContact O-NE2 3.09Å; Q155-Q159 VanDerWaalsContact O-NE2 3.11Å; Q159-G163 WeakPolarHBondContact O-CA 3.41Å; Q159-G163 PolarHBondContact O-N 2.91Å; Q159-A166 HydrophobicContact CG-CB 4.22Å
160K98.2Very high98.2Very high166 Ų16656.5 Ų56.572%0.72229%0.288SS*.Hα-helixtrans-68.3-39.4174.8-77.7179178.4-177.20113.4T156 R157 I158T156-K160 HydrophobicContact CG2-CD 4.2Å; T156-K160 WeakPolarHBondContact O-CB 3.36Å; T156-K160 WeakPolarHBondContact O-CG 3.31Å; T156-K160 PolarHBondContact O-N 2.97Å; T156-K160 VanDerWaalsContact O-N 3.08Å; R157-K160 PolarHBondContact O-N 2.86Å; I158-K160 VanDerWaalsContact C-N 3.29Å; I158-K160 PolarHBondContact O-N 2.85Å
161L97.2Very high98.2Very high56 Ų5657 Ų5729%0.29329%0.292SS..Hα-helixtrans-75.4-46.2-177.6-80.1173.1000112.4R157 I158 I209R157-L161 HydrophobicContact CG-CD1 4.13Å; R157-L161 PolarHBondContact O-N 2.92Å; I158-L161 PolarHBondContact O-N 2.82Å; L161-I209 HydrophobicContact CD1-CD1 4.12Å
162F97.2Very high98.1Very high18 Ų1861 Ų618%0.07932%0.321CS..Hα-helixtrans-116.6-14.8-165-54.4-68000113.7I158 W189 V202 Q205 L206I158-F162 HydrophobicContact CG2-CD2 4.31Å; I158-F162 PolarHBondContact O-N 3.42Å; F162-W189 HydrophobicContact CB-CH2 3.5Å; F162-W189 HydrophobicContact CB-CZ2 3.16Å; F162-W189 HydrophobicContact CD1-CH2 4.5Å; F162-W189 HydrophobicContact CD2-CH2 4.21Å; F162-W189 HydrophobicContact CD2-CZ2 4.33Å; F162-W189 AromaticContact CG-CH2 3.85Å; F162-W189 HydrophobicContact CG-CH2 3.85Å; F162-W189 AromaticContact CG-CZ2 3.96Å; F162-W189 HydrophobicContact CG-CZ2 3.96Å; F162-V202 HydrophobicContact CE1-CG2 4.4Å; F162-Q205 HydrophobicContact CE1-CB 4.4Å; F162-Q205 HydrophobicContact CZ-CB 3.69Å; F162-L206 HydrophobicContact CD2-CD2 4.35Å; F162-L206 HydrophobicContact CE2-CD2 3.74Å; F162-L206 HydrophobicContact CE2-CG 4.12Å
163G97.3Very high97.9Very high31 Ų3161.8 Ų61.832%0.3234%0.341SS..  trans79.9-159.4-168.200000112.2Q159 W189Q159-G163 WeakPolarHBondContact O-CA 3.41Å; Q159-G163 PolarHBondContact O-N 2.91Å; G163-W189 PolarHBondContact O-NE1 3.08Å
164G97.1Very high97.7Very high42 Ų4262.4 Ų62.443%0.43334%0.335SS..SBendtrans67.5-164-176.900000113.3K190G164-K190 CarbonylContact C-O 3.57Å; G164-K190 VanDerWaalsContact CA-O 3.24Å; G164-K190 WeakPolarHBondContact CA-O 3.39Å
165Q98.2Very high97.6Very high106 Ų10670.9 Ų70.950%0.49538%0.377SS..EExtended strand (participates in β ladder)trans-125.9120.2-179.4-165.7-177.71000110.5I167 K190Q165-I167 HydrophobicContact CB-CG1 4.37Å; Q165-I167 HydrophobicContact CG-CD1 4.17Å; Q165-I167 HydrophobicContact CG-CG1 3.7Å; Q165-K190 PolarHBondContact N-O 3.39Å; Q165-K190 PolarHBondContact O-N 2.95Å
166A98.5Very high97.5Very high0 Ų070.8 Ų70.80%038%0.383CS..EExtended strand (participates in β ladder)trans-91.1122.2168.600000108.4Q155 I158 Q159Q155-A166 HydrophobicContact CB-CB 4.38Å; Q155-A166 HydrophobicContact CG-CB 3.76Å; Q155-A166 WeakPolarHBondContact CG-O 3.25Å; Q155-A166 PolarHBondContact NE2-O 3.01Å; I158-A166 HydrophobicContact CB-CB 4.45Å; I158-A166 HydrophobicContact CD1-CB 4.47Å; I158-A166 HydrophobicContact CG2-CB 4.33Å; Q159-A166 HydrophobicContact CG-CB 4.22Å
167I98.5Very high97.5Very high50 Ų5069.6 Ų69.626%0.25638%0.376SS..EExtended strand (participates in β ladder)trans-118.3131.4-172.1-57.2175000109Q165 R169 L187 D188 K190Q165-I167 HydrophobicContact CB-CG1 4.37Å; Q165-I167 HydrophobicContact CG-CD1 4.17Å; Q165-I167 HydrophobicContact CG-CG1 3.7Å; I167-R169 PolarHBondContact O-N 3.32Å; I167-L187 CarbonylContact O-C 3.53Å; I167-L187 VanDerWaalsContact O-CA 3.25Å; I167-L187 WeakPolarHBondContact O-CA 3.5Å; I167-D188 PolarHBondContact N-O 3.05Å; I167-D188 PolarHBondContact O-N 3.45Å; I167-K190 HydrophobicContact CD1-CD 3.79Å; I167-K190 HydrophobicContact CD1-CG 4.33Å
168L98.7Very high97.5Very high31 Ų3165.2 Ų65.216%0.16236%0.363CS..EExtended strand (participates in β ladder)trans-66.6124.4171.3-176.565.2000109.4F151 E170 P177 F185 L187F151-L168 HydrophobicContact CD2-CD1 4.32Å; F151-L168 HydrophobicContact CD2-CD2 4.26Å; F151-L168 HydrophobicContact CE2-CD2 4.18Å; L168-E170 PolarHBondContact O-N 2.88Å; L168-P177 HydrophobicContact CD1-CB 4.02Å; L168-P177 HydrophobicContact CD2-CB 3.96Å; L168-P177 HydrophobicContact CD2-CG 4.38Å; L168-P177 HydrophobicContact CG-CB 3.98Å; L168-F185 HydrophobicContact CD1-CB 3.98Å; L168-F185 HydrophobicContact CD1-CD2 3.93Å; L168-F185 HydrophobicContact CD1-CG 4.2Å; L168-L187 HydrophobicContact CB-CD2 4.17Å; L168-L187 HydrophobicContact CD1-CD2 4.07Å
169R98.6Very high97.5Very high36 Ų3668.8 Ų68.814%0.13639%0.385CS..  trans-73.8111.5-179.7-169.9-176.9-71.7-179.92.2109.6G103 G104 I167 P177 V178 L186 D188G103-R169 PolarHBondContact O-NH1 2.91Å; G103-R169 PolarHBondContact O-NH2 2.87Å; G104-R169 PolarHBondContact O-NH1 3.32Å; I167-R169 PolarHBondContact O-N 3.32Å; R169-P177 WeakPolarHBondContact O-CA 3.5Å; R169-V178 HydrophobicContact CB-CG2 4.36Å; R169-V178 HydrophobicContact CG-CB 4.46Å; R169-V178 HydrophobicContact CG-CG2 3.82Å; R169-V178 PolarHBondContact O-N 3.24Å; R169-L186 HydrophobicContact CB-CB 3.99Å; R169-L186 WeakPolarHBondContact CB-O 3.4Å; R169-L186 PolarHBondContact N-O 3.33Å; R169-D188 WeakPolarHBondContact CB-OD2 3.34Å; R169-D188 WeakPolarHBondContact CG-OD2 3.47Å; R169-D188 IonicContact CZ-OD1 3.19Å; R169-D188 IonicContact CZ-OD2 2.69Å; R169-D188 IonicContact NE-OD1 2.91Å; R169-D188 PolarHBondContact NE-OD1 3.47Å; R169-D188 IonicContact NE-OD2 3.07Å; R169-D188 PolarHBondContact NE-OD2 3.1Å; R169-D188 IonicContact NH2-OD1 2.65Å; R169-D188 PolarHBondContact NH2-OD1 2.88Å; R169-D188 IonicContact NH2-OD2 2.66Å
170E98Very high97.5Very high113 Ų11366.3 Ų66.353%0.52837%0.374SS..BIsolated β-bridgetrans-74.9141173.9-66.1-60.9156.300111.1L168 G176L168-E170 PolarHBondContact O-N 2.88Å; E170-G176 WeakPolarHBondContact OE2-CA 3.35Å
171A97.9Very high97.5Very high23 Ų2361.3 Ų61.319%0.1936%0.355CS..  trans-76.8149.5173.900000110.9K174 G176 V178A171-K174 HydrophobicContact CB-CD 4.22Å; A171-K174 HydrophobicContact CB-CG 3.38Å; A171-G176 VanDerWaalsContact CB-O 3.29Å; A171-G176 WeakPolarHBondContact CB-O 3.33Å; A171-G176 PolarHBondContact N-O 3.1Å; A171-V178 HydrophobicContact CB-CG2 4.06Å
172V95.9Very high97.5Very high147 Ų14761.4 Ų61.489%0.89136%0.356SS*.SBendtrans-92-41.3176-179.20000111.1
173S94.6Very high97.6Very high129 Ų12962.5 Ų62.590%0.90237%0.372SS*.SBendtrans-94.68.3-174.6-50.90000114.3
174K95.4Very high97.7Very high99 Ų9962 Ų6243%0.4336%0.362SS..SBendtrans-150.8162.8170.163.5171.1-82-67.80109.6A171 P177A171-K174 HydrophobicContact CB-CD 4.22Å; A171-K174 HydrophobicContact CB-CG 3.38Å; K174-P177 PolarHBondContact NZ-O 3.35Å
175M95.5Very high97.7Very high177 Ų17761.9 Ų61.987%0.87235%0.35SS*.SBendtrans-74143.5170.8-65.1-60.9-67.300111.5
176G97.5Very high97.8Very high25 Ų2556.8 Ų56.826%0.25833%0.326SS..SBendtrans79.4-166.7177.400000114.2E170 A171E170-G176 WeakPolarHBondContact OE2-CA 3.35Å; A171-G176 VanDerWaalsContact CB-O 3.29Å; A171-G176 WeakPolarHBondContact CB-O 3.33Å; A171-G176 PolarHBondContact N-O 3.1Å
177P98.1Very high97.8Very high26 Ų2656.8 Ų56.817%0.16933%0.326CS..BIsolated β-bridgetrans-65.4154.5-168.424.2-33.8000113.4L168 R169 K174 V179 F185L168-P177 HydrophobicContact CD1-CB 4.02Å; L168-P177 HydrophobicContact CD2-CB 3.96Å; L168-P177 HydrophobicContact CD2-CG 4.38Å; L168-P177 HydrophobicContact CG-CB 3.98Å; R169-P177 WeakPolarHBondContact O-CA 3.5Å; K174-P177 PolarHBondContact NZ-O 3.35Å; P177-V179 PolarHBondContact O-N 2.87Å; P177-F185 HydrophobicContact CB-CD1 4.08Å; P177-F185 HydrophobicContact CB-CD2 4.35Å; P177-F185 HydrophobicContact CB-CE1 4.11Å; P177-F185 HydrophobicContact CB-CE2 4.36Å; P177-F185 HydrophobicContact CB-CG 4.22Å; P177-F185 HydrophobicContact CB-CZ 4.25Å; P177-F185 HydrophobicContact CG-CD1 4.01Å; P177-F185 HydrophobicContact CG-CD2 4.21Å; P177-F185 HydrophobicContact CG-CE1 3.52Å; P177-F185 HydrophobicContact CG-CE2 3.73Å; P177-F185 HydrophobicContact CG-CG 4.35Å; P177-F185 HydrophobicContact CG-CZ 3.36Å
178V98.4Very high97.8Very high33 Ų3355.3 Ų55.320%0.232%0.318CS..  trans-58.1133.4163.5174.20000108.8R169 A171 L186R169-V178 HydrophobicContact CB-CG2 4.36Å; R169-V178 HydrophobicContact CG-CB 4.46Å; R169-V178 HydrophobicContact CG-CG2 3.82Å; R169-V178 PolarHBondContact O-N 3.24Å; A171-V178 HydrophobicContact CB-CG2 4.06Å; V178-L186 HydrophobicContact CG1-CD1 3.93Å
179V98.3Very high97.8Very high74 Ų7453.8 Ų53.845%0.44831%0.311SS..BIsolated β-bridgetrans-109.5123.4169.2-178.40000106.6P177 N184 F185P177-V179 PolarHBondContact O-N 2.87Å; V179-N184 CarbonylContact C-O 3.52Å; V179-N184 VanDerWaalsContact CA-O 3.29Å; V179-N184 WeakPolarHBondContact CA-O 3.36Å; V179-F185 HydrophobicContact CG2-CD1 4.43Å; V179-F185 HydrophobicContact CG2-CE1 4.12Å
180T98.7Very high97.8Very high10 Ų1056.8 Ų56.86%0.06133%0.325CS..  trans-72.4169.7179.166.80000111.2E145 N182 G183 N184 L186E145-T180 HydrophobicContact CG-CG2 4.06Å; E145-T180 PolarHBondContact OE1-OG1 3.36Å; T180-N182 PolarHBondContact O-N 2.88Å; T180-N182 PolarHBondContact OG1-N 3.08Å; T180-G183 PolarHBondContact O-N 2.92Å; T180-N184 PolarHBondContact N-O 2.73Å; T180-N184 PolarHBondContact OG1-N 3.05Å; T180-N184 VanDerWaalsContact OG1-N 3.16Å; T180-L186 HydrophobicContact CG2-CD1 3.89Å; T180-L186 HydrophobicContact CG2-CD2 4.09Å; T180-L186 HydrophobicContact CG2-CG 3.68Å
181D97.9Very high97.8Very high61 Ų6152.3 Ų52.333%0.32630%0.303SS..THydrogen-bonded Turntrans-55.9-19172.1-66.8-0.6000112.4F62F62-D181 HydrophobicContact CD2-CB 3.91Å; F62-D181 WeakPolarHBondContact CD2-OD1 3.15Å; F62-D181 WeakPolarHBondContact CD2-OD2 3.5Å; F62-D181 HydrophobicContact CE2-CB 3.86Å; F62-D181 PolarHBondContact N-OD2 3.19Å; F62-D181 VanDerWaalsContact N-OD2 3.12Å
182N98.4Very high97.7Very high59 Ų5954.9 Ų54.932%0.31631%0.314SS..THydrogen-bonded Turntrans-101.78.3-179.8-38.4-69000113.1L109 Q110 E145 T180 N184L109-N182 HydrophobicContact CD2-CB 4.06Å; L109-N182 WeakPolarHBondContact CD2-ND2 3.31Å; Q110-N182 PolarHBondContact NE2-OD1 3.28Å; E145-N182 WeakPolarHBondContact OE1-CB 3.2Å; E145-N182 PolarHBondContact OE1-ND2 2.95Å; T180-N182 PolarHBondContact O-N 2.88Å; T180-N182 PolarHBondContact OG1-N 3.08Å; N182-N184 VanDerWaalsContact C-N 3.33Å; N182-N184 PolarHBondContact O-N 3.5Å
183G98.2Very high97.6Very high41 Ų4151 Ų5142%0.42329%0.29SS..SBendtrans78.610.9178.200000115.3T180T180-G183 PolarHBondContact O-N 2.92Å
184N98.8Very high97.5Very high21 Ų2151.2 Ų51.211%0.11228%0.282CS..  trans-96.5171.1-177.6-65.4-51000112.5E145 V146 V179 T180 N182E145-N184 HydrophobicContact CG-CB 3.45Å; E145-N184 VanDerWaalsContact CG-CB 3.45Å; E145-N184 WeakPolarHBondContact OE1-CB 3.36Å; E145-N184 PolarHBondContact OE1-ND2 2.78Å; V146-N184 WeakPolarHBondContact O-CB 3.46Å; V179-N184 CarbonylContact C-O 3.52Å; V179-N184 VanDerWaalsContact CA-O 3.29Å; V179-N184 WeakPolarHBondContact CA-O 3.36Å; T180-N184 PolarHBondContact N-O 2.73Å; T180-N184 PolarHBondContact OG1-N 3.05Å; T180-N184 VanDerWaalsContact OG1-N 3.16Å; N182-N184 VanDerWaalsContact C-N 3.33Å; N182-N184 PolarHBondContact O-N 3.5Å
185F98.8Very high97.4Very high38 Ų3851.1 Ų51.117%0.16728%0.281CS..EExtended strand (participates in β ladder)trans-96.2162.6169.8-70.1-8.5000111.5E145 V146 P148 F151 L168 P177 V179E145-F185 WeakPolarHBondContact CA-O 3.17Å; V146-F185 HydrophobicContact CG2-CB 3.96Å; V146-F185 PolarHBondContact N-O 3.35Å; V146-F185 PolarHBondContact O-N 2.92Å; P148-F185 HydrophobicContact CB-CD1 4.3Å; P148-F185 HydrophobicContact CB-CD2 4.02Å; P148-F185 HydrophobicContact CB-CE1 4.12Å; P148-F185 HydrophobicContact CB-CE2 3.83Å; P148-F185 HydrophobicContact CB-CG 4.25Å; P148-F185 HydrophobicContact CB-CZ 3.88Å; P148-F185 HydrophobicContact CG-CD1 4.11Å; P148-F185 HydrophobicContact CG-CE1 4.17Å; P148-F185 HydrophobicContact CG-CG 4.31Å; P148-F185 HydrophobicContact CG-CZ 4.43Å; F151-F185 HydrophobicContact CB-CD2 4.23Å; F151-F185 HydrophobicContact CD1-CD2 4.4Å; F151-F185 HydrophobicContact CD1-CE2 4.47Å; F151-F185 HydrophobicContact CG-CD2 4.44Å; L168-F185 HydrophobicContact CD1-CB 3.98Å; L168-F185 HydrophobicContact CD1-CD2 3.93Å; L168-F185 HydrophobicContact CD1-CG 4.2Å; P177-F185 HydrophobicContact CB-CD1 4.08Å; P177-F185 HydrophobicContact CB-CD2 4.35Å; P177-F185 HydrophobicContact CB-CE1 4.11Å; P177-F185 HydrophobicContact CB-CE2 4.36Å; P177-F185 HydrophobicContact CB-CG 4.22Å; P177-F185 HydrophobicContact CB-CZ 4.25Å; P177-F185 HydrophobicContact CG-CD1 4.01Å; P177-F185 HydrophobicContact CG-CD2 4.21Å; P177-F185 HydrophobicContact CG-CE1 3.52Å; P177-F185 HydrophobicContact CG-CE2 3.73Å; P177-F185 HydrophobicContact CG-CG 4.35Å; P177-F185 HydrophobicContact CG-CZ 3.36Å; V179-F185 HydrophobicContact CG2-CD1 4.43Å; V179-F185 HydrophobicContact CG2-CE1 4.12Å
186L98.8Very high97.2Very high0 Ų051 Ų510%028%0.278CS..EExtended strand (participates in β ladder)trans-113.8131.1172.1-72.8166.2000110.9L108 I144 E145 R169 V178 T180L108-L186 HydrophobicContact CD2-CD2 3.77Å; I144-L186 WeakPolarHBondContact O-CA 3.34Å; E145-L186 HydrophobicContact CB-CD2 4.06Å; R169-L186 HydrophobicContact CB-CB 3.99Å; R169-L186 WeakPolarHBondContact CB-O 3.4Å; R169-L186 PolarHBondContact N-O 3.33Å; V178-L186 HydrophobicContact CG1-CD1 3.93Å; T180-L186 HydrophobicContact CG2-CD1 3.89Å; T180-L186 HydrophobicContact CG2-CD2 4.09Å; T180-L186 HydrophobicContact CG2-CG 3.68Å
187L98.8Very high97.1Very high0 Ų051 Ų510%027%0.271CS..EExtended strand (participates in β ladder)trans-100.8139.2161.5-60.7-179.4000109.3P143 I144 V146 V154 Q155 I158 I167 L168P143-L187 CarbonylContact C-O 3.52Å; P143-L187 WeakPolarHBondContact CA-O 3.26Å; I144-L187 HydrophobicContact CB-CB 4.42Å; I144-L187 PolarHBondContact N-O 3.25Å; I144-L187 PolarHBondContact O-N 3.02Å; V146-L187 HydrophobicContact CG1-CD1 4Å; V146-L187 HydrophobicContact CG1-CG 4.18Å; V146-L187 HydrophobicContact CG2-CD1 4.43Å; V146-L187 HydrophobicContact CG2-CG 4.09Å; V154-L187 HydrophobicContact CB-CD1 4.3Å; V154-L187 HydrophobicContact CG1-CD1 3.81Å; Q155-L187 HydrophobicContact CB-CD1 4.18Å; I158-L187 HydrophobicContact CD1-CD1 4.34Å; I167-L187 CarbonylContact O-C 3.53Å; I167-L187 VanDerWaalsContact O-CA 3.25Å; I167-L187 WeakPolarHBondContact O-CA 3.5Å; L168-L187 HydrophobicContact CB-CD2 4.17Å; L168-L187 HydrophobicContact CD1-CD2 4.07Å
188D98.8Very high97.1Very high18 Ų1857 Ų5710%0.09629%0.291CS..EExtended strand (participates in β ladder)trans-104.7106.6167.8-71.3-53000108.7I167 R169 K190I167-D188 PolarHBondContact N-O 3.05Å; I167-D188 PolarHBondContact O-N 3.45Å; R169-D188 WeakPolarHBondContact CB-OD2 3.34Å; R169-D188 WeakPolarHBondContact CG-OD2 3.47Å; R169-D188 IonicContact CZ-OD1 3.19Å; R169-D188 IonicContact CZ-OD2 2.69Å; R169-D188 IonicContact NE-OD1 2.91Å; R169-D188 PolarHBondContact NE-OD1 3.47Å; R169-D188 IonicContact NE-OD2 3.07Å; R169-D188 PolarHBondContact NE-OD2 3.1Å; R169-D188 IonicContact NH2-OD1 2.65Å; R169-D188 PolarHBondContact NH2-OD1 2.88Å; R169-D188 IonicContact NH2-OD2 2.66Å; D188-K190 PolarHBondContact O-N 3.5Å
189W98.8Very high97Very high0 Ų056.1 Ų56.10%029%0.285CS..EExtended strand (participates in β ladder)trans-85.8101.3177.3178.644.1000111G141 L142 I144 I158 F162 G163 F191 Y197 W199 V202G141-W189 CarbonylContact C-O 3.53Å; G141-W189 WeakPolarHBondContact CA-O 3.27Å; L142-W189 HydrophobicContact CB-CB 4.46Å; L142-W189 HydrophobicContact CB-CE3 4.35Å; L142-W189 HydrophobicContact CD2-CE3 4.01Å; L142-W189 HydrophobicContact CD2-CZ3 4.43Å; L142-W189 PolarHBondContact N-O 3.31Å; L142-W189 PolarHBondContact O-N 3.28Å; I144-W189 HydrophobicContact CD1-CB 3.94Å; I158-W189 HydrophobicContact CG2-CB 4.33Å; I158-W189 HydrophobicContact CG2-CD2 3.76Å; I158-W189 HydrophobicContact CG2-CG 3.61Å; F162-W189 HydrophobicContact CB-CH2 3.5Å; F162-W189 HydrophobicContact CB-CZ2 3.16Å; F162-W189 HydrophobicContact CD1-CH2 4.5Å; F162-W189 HydrophobicContact CD2-CH2 4.21Å; F162-W189 HydrophobicContact CD2-CZ2 4.33Å; F162-W189 AromaticContact CG-CH2 3.85Å; F162-W189 HydrophobicContact CG-CH2 3.85Å; F162-W189 AromaticContact CG-CZ2 3.96Å; F162-W189 HydrophobicContact CG-CZ2 3.96Å; G163-W189 PolarHBondContact O-NE1 3.08Å; W189-F191 HydrophobicContact CD2-CB 4.01Å; W189-F191 HydrophobicContact CE3-CB 4.21Å; W189-F191 HydrophobicContact CE3-CD1 4.3Å; W189-F191 HydrophobicContact CH2-CB 3.69Å; W189-F191 HydrophobicContact CZ2-CB 3.43Å; W189-F191 VanDerWaalsContact CZ2-CB 3.43Å; W189-F191 HydrophobicContact CZ3-CB 4.08Å; W189-F191 HydrophobicContact CZ3-CD1 4.47Å; W189-F191 WeakPolarHBondContact O-CD1 3.37Å; W189-F191 PolarHBondContact O-N 3.14Å; W189-F191 VanDerWaalsContact O-N 3.14Å; W189-Y197 HydrophobicContact CH2-CD1 4.36Å; W189-Y197 AromaticContact CH2-CE1 3.85Å; W189-Y197 HydrophobicContact CH2-CE1 3.85Å; W189-Y197 HydrophobicContact CZ2-CE1 4.32Å; W189-W199 HydrophobicContact CZ3-CZ3 4.43Å; W189-V202 HydrophobicContact CH2-CG1 4.43Å; W189-V202 HydrophobicContact CZ3-CG1 3.95Å
190K98.4Very high97Very high99 Ų9953.6 Ų53.643%0.4327%0.269SS..EExtended strand (participates in β ladder)trans-77.491.2169.6-63.1-172.5178.5179.70109.1G164 Q165 I167 D188G164-K190 CarbonylContact C-O 3.57Å; G164-K190 VanDerWaalsContact CA-O 3.24Å; G164-K190 WeakPolarHBondContact CA-O 3.39Å; Q165-K190 PolarHBondContact N-O 3.39Å; Q165-K190 PolarHBondContact O-N 2.95Å; I167-K190 HydrophobicContact CD1-CD 3.79Å; I167-K190 HydrophobicContact CD1-CG 4.33Å; D188-K190 PolarHBondContact O-N 3.5Å
191F97.8Very high97Very high18 Ų1857.3 Ų57.38%0.07929%0.289CS..  trans-78159.7176.157-92.3000111.8I101 L142 W189 T193 Y197 W199I101-F191 HydrophobicContact CD1-CE1 4.26Å; I101-F191 HydrophobicContact CD1-CZ 4.29Å; L142-F191 HydrophobicContact CB-CD1 4.37Å; L142-F191 HydrophobicContact CB-CE1 4.27Å; W189-F191 HydrophobicContact CD2-CB 4.01Å; W189-F191 HydrophobicContact CE3-CB 4.21Å; W189-F191 HydrophobicContact CE3-CD1 4.3Å; W189-F191 HydrophobicContact CH2-CB 3.69Å; W189-F191 HydrophobicContact CZ2-CB 3.43Å; W189-F191 VanDerWaalsContact CZ2-CB 3.43Å; W189-F191 HydrophobicContact CZ3-CB 4.08Å; W189-F191 HydrophobicContact CZ3-CD1 4.47Å; W189-F191 WeakPolarHBondContact O-CD1 3.37Å; W189-F191 PolarHBondContact O-N 3.14Å; W189-F191 VanDerWaalsContact O-N 3.14Å; F191-T193 HydrophobicContact CD2-CG2 4.34Å; F191-T193 HydrophobicContact CE2-CG2 4.03Å; F191-T193 PolarHBondContact O-N 3.06Å; F191-Y197 HydrophobicContact CB-CE2 4.36Å; F191-Y197 HydrophobicContact CD2-CD2 4.32Å; F191-Y197 AromaticContact CD2-CE2 3.73Å; F191-Y197 HydrophobicContact CD2-CE2 3.73Å; F191-Y197 HydrophobicContact CG-CE2 4.41Å; F191-W199 HydrophobicContact CD1-CH2 4.11Å; F191-W199 AromaticContact CD2-CH2 3.93Å; F191-W199 HydrophobicContact CD2-CH2 3.93Å; F191-W199 HydrophobicContact CD2-CZ2 4.48Å; F191-W199 AromaticContact CE1-CH2 3.85Å; F191-W199 HydrophobicContact CE1-CH2 3.85Å; F191-W199 AromaticContact CE2-CH2 3.64Å; F191-W199 HydrophobicContact CE2-CH2 3.64Å; F191-W199 AromaticContact CE2-CZ2 3.86Å; F191-W199 HydrophobicContact CE2-CZ2 3.86Å; F191-W199 HydrophobicContact CG-CH2 4.16Å; F191-W199 AromaticContact CZ-CH2 3.59Å; F191-W199 HydrophobicContact CZ-CH2 3.59Å; F191-W199 AromaticContact CZ-CZ2 3.92Å; F191-W199 HydrophobicContact CZ-CZ2 3.92Å
192D96.1Very high97Very high78 Ų7854.7 Ų54.742%0.41728%0.275SS..  trans-75.1107.5175.2176.28000110.1N194 K195 Y197D192-N194 PolarHBondContact O-N 3.44Å; D192-N194 WeakPolarHBondContact OD1-CB 3.36Å; D192-N194 PolarHBondContact OD1-N 2.89Å; D192-N194 PolarHBondContact OD1-ND2 3.14Å; D192-K195 HydrophobicContact CB-CB 4.36Å; D192-K195 WeakPolarHBondContact O-CB 3.18Å; D192-K195 PolarHBondContact O-N 2.92Å; D192-K195 VanDerWaalsContact O-N 3.11Å; D192-Y197 PolarHBondContact N-OH 3.08Å; D192-Y197 WeakPolarHBondContact O-CE2 3.28Å; D192-Y197 PolarHBondContact O-OH 3.26Å; D192-Y197 VanDerWaalsContact O-OH 3.12Å
193T93.5Very high97Very high64 Ų6453.6 Ų53.639%0.39327%0.269SS..THydrogen-bonded Turntrans-67.6-10.9-178.3560000114G135 F191G135-T193 WeakPolarHBondContact O-CG2 3.44Å; F191-T193 HydrophobicContact CD2-CG2 4.34Å; F191-T193 HydrophobicContact CE2-CG2 4.03Å; F191-T193 PolarHBondContact O-N 3.06Å
194N92.1Very high97Very high135 Ų13555.1 Ų55.172%0.72227%0.27SS*.THydrogen-bonded Turntrans-84.5-20.1174.3-57.5-58000112.4D192D192-N194 PolarHBondContact O-N 3.44Å; D192-N194 WeakPolarHBondContact OD1-CB 3.36Å; D192-N194 PolarHBondContact OD1-N 2.89Å; D192-N194 PolarHBondContact OD1-ND2 3.14Å
195K93.5Very high96.9Very high97 Ų9757.8 Ų57.842%0.42228%0.282SS..SBendtrans-79143.1175.4-178.8173.7171.3-175.90110.2D192 Y197D192-K195 HydrophobicContact CB-CB 4.36Å; D192-K195 WeakPolarHBondContact O-CB 3.18Å; D192-K195 PolarHBondContact O-N 2.92Å; D192-K195 VanDerWaalsContact O-N 3.11Å; K195-Y197 HydrophobicContact CB-CE2 3.87Å; K195-Y197 HydrophobicContact CD-CE1 3.96Å; K195-Y197 HydrophobicContact CG-CE1 4.32Å; K195-Y197 HydrophobicContact CG-CE2 4.19Å; K195-Y197 WeakPolarHBondContact O-CD2 3.48Å; K195-Y197 WeakPolarHBondContact O-CE2 3.48Å
196Q91.5Very high96.9Very high173 Ų17356 Ų5681%0.80827%0.274SS*.  trans-83.5127.8171-170.3154.7-300110
197Y96.1Very high96.9Very high26 Ų2659.6 Ų59.610%0.10230%0.299CS..  trans-113.7140.3173.9-59.2-89.3000109.1W189 F191 D192 K195 W199 V202W189-Y197 HydrophobicContact CH2-CD1 4.36Å; W189-Y197 AromaticContact CH2-CE1 3.85Å; W189-Y197 HydrophobicContact CH2-CE1 3.85Å; W189-Y197 HydrophobicContact CZ2-CE1 4.32Å; F191-Y197 HydrophobicContact CB-CE2 4.36Å; F191-Y197 HydrophobicContact CD2-CD2 4.32Å; F191-Y197 AromaticContact CD2-CE2 3.73Å; F191-Y197 HydrophobicContact CD2-CE2 3.73Å; F191-Y197 HydrophobicContact CG-CE2 4.41Å; D192-Y197 PolarHBondContact N-OH 3.08Å; D192-Y197 WeakPolarHBondContact O-CE2 3.28Å; D192-Y197 PolarHBondContact O-OH 3.26Å; D192-Y197 VanDerWaalsContact O-OH 3.12Å; K195-Y197 HydrophobicContact CB-CE2 3.87Å; K195-Y197 HydrophobicContact CD-CE1 3.96Å; K195-Y197 HydrophobicContact CG-CE1 4.32Å; K195-Y197 HydrophobicContact CG-CE2 4.19Å; K195-Y197 WeakPolarHBondContact O-CD2 3.48Å; K195-Y197 WeakPolarHBondContact O-CE2 3.48Å; Y197-W199 HydrophobicContact CD2-CH2 4.01Å; Y197-W199 HydrophobicContact CD2-CZ2 4.05Å; Y197-W199 HydrophobicContact CG-CH2 4.08Å; Y197-W199 HydrophobicContact CG-CZ2 4.28Å; Y197-W199 HydrophobicContact CG-CZ3 4.33Å; Y197-V202 HydrophobicContact CD1-CG2 4.01Å
198Y96.8Very high96.8Very high151 Ų15166.3 Ų66.359%0.59233%0.331SS*.  trans-94.998.3161.2-174.1-113.6000107.4P200 D201 V202Y198-P200 VanDerWaalsContact C-CD 3.43Å; Y198-P200 VanDerWaalsContact C-N 3.34Å; Y198-P200 HydrophobicContact CD1-CB 4.22Å; Y198-P200 HydrophobicContact CD1-CG 4.32Å; Y198-P200 HydrophobicContact CE1-CB 3.68Å; Y198-P200 HydrophobicContact CE1-CG 3.81Å; Y198-P200 HydrophobicContact CE2-CG 4.07Å; Y198-D201 HydrophobicContact CD1-CB 3.86Å; Y198-D201 WeakPolarHBondContact CD1-OD1 3.38Å; Y198-D201 PolarHBondContact O-N 2.92Å; Y198-D201 VanDerWaalsContact O-N 3.1Å; Y198-V202 PolarHBondContact O-N 2.84Å; Y198-V202 VanDerWaalsContact O-N 3.13Å
199W97.6Very high96.8Very high16 Ų1666.1 Ų66.16%0.06133%0.329CS..Hα-helixtrans-57.4-34.7-170.6-66121000115.3L134 W189 F191 Y197 D201 V202 N203 L217 I219L134-W199 HydrophobicContact CB-CZ2 3.71Å; L134-W199 HydrophobicContact CD1-CD2 4.02Å; L134-W199 HydrophobicContact CD1-CG 4.02Å; L134-W199 HydrophobicContact CD1-CZ2 4.42Å; W189-W199 HydrophobicContact CZ3-CZ3 4.43Å; F191-W199 HydrophobicContact CD1-CH2 4.11Å; F191-W199 AromaticContact CD2-CH2 3.93Å; F191-W199 HydrophobicContact CD2-CH2 3.93Å; F191-W199 HydrophobicContact CD2-CZ2 4.48Å; F191-W199 AromaticContact CE1-CH2 3.85Å; F191-W199 HydrophobicContact CE1-CH2 3.85Å; F191-W199 AromaticContact CE2-CH2 3.64Å; F191-W199 HydrophobicContact CE2-CH2 3.64Å; F191-W199 AromaticContact CE2-CZ2 3.86Å; F191-W199 HydrophobicContact CE2-CZ2 3.86Å; F191-W199 HydrophobicContact CG-CH2 4.16Å; F191-W199 AromaticContact CZ-CH2 3.59Å; F191-W199 HydrophobicContact CZ-CH2 3.59Å; F191-W199 AromaticContact CZ-CZ2 3.92Å; F191-W199 HydrophobicContact CZ-CZ2 3.92Å; Y197-W199 HydrophobicContact CD2-CH2 4.01Å; Y197-W199 HydrophobicContact CD2-CZ2 4.05Å; Y197-W199 HydrophobicContact CG-CH2 4.08Å; Y197-W199 HydrophobicContact CG-CZ2 4.28Å; Y197-W199 HydrophobicContact CG-CZ3 4.33Å; W199-D201 PolarHBondContact O-N 3.11Å; W199-V202 HydrophobicContact CE3-CB 4.18Å; W199-V202 HydrophobicContact CE3-CG1 4.16Å; W199-V202 HydrophobicContact CE3-CG2 4.43Å; W199-V202 HydrophobicContact CZ3-CG1 4.21Å; W199-V202 PolarHBondContact O-N 3.3Å; W199-N203 WeakPolarHBondContact O-CB 3.27Å; W199-N203 PolarHBondContact O-N 2.81Å; W199-L217 HydrophobicContact CD2-CD2 4.19Å; W199-L217 HydrophobicContact CE3-CD1 3.82Å; W199-L217 HydrophobicContact CE3-CD2 3.73Å; W199-L217 HydrophobicContact CE3-CG 4.44Å; W199-L217 HydrophobicContact CZ3-CD1 4.34Å; W199-L217 HydrophobicContact CZ3-CD2 4.2Å; W199-I219 HydrophobicContact CB-CD1 3.73Å
200P97.7Very high96.8Very high20 Ų2071.8 Ų71.813%0.1337%0.366CS..Hα-helixtrans-57-46.4172-25.434.4000113.4Y198 N203 V204 I219Y198-P200 VanDerWaalsContact C-CD 3.43Å; Y198-P200 VanDerWaalsContact C-N 3.34Å; Y198-P200 HydrophobicContact CD1-CB 4.22Å; Y198-P200 HydrophobicContact CD1-CG 4.32Å; Y198-P200 HydrophobicContact CE1-CB 3.68Å; Y198-P200 HydrophobicContact CE1-CG 3.81Å; Y198-P200 HydrophobicContact CE2-CG 4.07Å; P200-N203 PolarHBondContact O-N 3.23Å; P200-V204 WeakPolarHBondContact O-CG2 3.47Å; P200-V204 PolarHBondContact O-N 2.97Å; P200-I219 HydrophobicContact CB-CG2 4.01Å; P200-I219 HydrophobicContact CG-CG2 3.75Å
201D98.1Very high96.8Very high88 Ų8868 Ų6847%0.47136%0.355SS..Hα-helixtrans-68.8-37.1178.8-741000112.1Y198 W199 N203 V204 Q205Y198-D201 HydrophobicContact CD1-CB 3.86Å; Y198-D201 WeakPolarHBondContact CD1-OD1 3.38Å; Y198-D201 PolarHBondContact O-N 2.92Å; Y198-D201 VanDerWaalsContact O-N 3.1Å; W199-D201 PolarHBondContact O-N 3.11Å; D201-N203 VanDerWaalsContact C-N 3.34Å; D201-V204 PolarHBondContact O-N 2.71Å; D201-Q205 WeakPolarHBondContact O-CB 3.47Å; D201-Q205 WeakPolarHBondContact O-CG 3.39Å; D201-Q205 PolarHBondContact O-N 3.03Å; D201-Q205 PolarHBondContact O-NE2 2.86Å
202V98.2Very high96.9Very high7 Ų768 Ų684%0.04236%0.356CS..Hα-helixtrans-62.5-44.2175.31750000110.2F162 W189 Y197 Y198 W199 Q205 L206 L217F162-V202 HydrophobicContact CE1-CG2 4.4Å; W189-V202 HydrophobicContact CH2-CG1 4.43Å; W189-V202 HydrophobicContact CZ3-CG1 3.95Å; Y197-V202 HydrophobicContact CD1-CG2 4.01Å; Y198-V202 PolarHBondContact O-N 2.84Å; Y198-V202 VanDerWaalsContact O-N 3.13Å; W199-V202 HydrophobicContact CE3-CB 4.18Å; W199-V202 HydrophobicContact CE3-CG1 4.16Å; W199-V202 HydrophobicContact CE3-CG2 4.43Å; W199-V202 HydrophobicContact CZ3-CG1 4.21Å; W199-V202 PolarHBondContact O-N 3.3Å; V202-Q205 PolarHBondContact O-N 3.08Å; V202-L206 HydrophobicContact CG1-CD1 3.82Å; V202-L206 HydrophobicContact CG1-CG 4.27Å; V202-L206 WeakPolarHBondContact O-CB 3.35Å; V202-L206 VanDerWaalsContact O-CG 3.27Å; V202-L206 WeakPolarHBondContact O-CG 3.4Å; V202-L206 PolarHBondContact O-N 2.94Å; V202-L217 HydrophobicContact CG1-CD1 4.11Å
203N97.9Very high97Very high36 Ų3666.9 Ų66.919%0.19335%0.352CS..Hα-helixtrans-61.8-45.1177.9-174.758000111.9W199 P200 D201 L206 S207 T215 L217 I219W199-N203 WeakPolarHBondContact O-CB 3.27Å; W199-N203 PolarHBondContact O-N 2.81Å; P200-N203 PolarHBondContact O-N 3.23Å; D201-N203 VanDerWaalsContact C-N 3.34Å; N203-L206 PolarHBondContact O-N 3.17Å; N203-S207 PolarHBondContact O-N 3.02Å; N203-S207 PolarHBondContact O-OG 3.28Å; N203-T215 PolarHBondContact OD1-OG1 3.07Å; N203-L217 HydrophobicContact CB-CB 4.37Å; N203-L217 HydrophobicContact CB-CD1 4.03Å; N203-I219 HydrophobicContact CB-CG1 3.81Å
204V98.1Very high97.2Very high72 Ų7265.5 Ų65.544%0.43634%0.342SS..Hα-helixtrans-60.5-50.3176171.70000110.8P200 D201 L206 S207 Q208P200-V204 WeakPolarHBondContact O-CG2 3.47Å; P200-V204 PolarHBondContact O-N 2.97Å; D201-V204 PolarHBondContact O-N 2.71Å; V204-L206 VanDerWaalsContact C-N 3.33Å; V204-L206 PolarHBondContact O-N 3.26Å; V204-S207 PolarHBondContact O-N 3.3Å; V204-S207 PolarHBondContact O-OG 2.8Å; V204-Q208 WeakPolarHBondContact O-CG 3.26Å; V204-Q208 PolarHBondContact O-N 2.93Å
205Q98.4Very high97.6Very high78 Ų7859.1 Ų59.136%0.36431%0.308SS..Hα-helixtrans-64.6-35.3-178.8-74.2177.473.200113.2F162 D201 V202F162-Q205 HydrophobicContact CE1-CB 4.4Å; F162-Q205 HydrophobicContact CZ-CB 3.69Å; D201-Q205 WeakPolarHBondContact O-CB 3.47Å; D201-Q205 WeakPolarHBondContact O-CG 3.39Å; D201-Q205 PolarHBondContact O-N 3.03Å; D201-Q205 PolarHBondContact O-NE2 2.86Å; V202-Q205 PolarHBondContact O-N 3.08Å
206L98.6Very high97.8Very high0 Ų054.5 Ų54.50%029%0.288CS..Hα-helixtrans-65.7-48.8173.7-73.7172.8000111.1L142 I144 I158 F162 V202 N203 V204 Q208 I209 I212 T215 L217L142-L206 HydrophobicContact CD2-CD1 3.82Å; I144-L206 HydrophobicContact CD1-CD1 4.31Å; I144-L206 HydrophobicContact CD1-CD2 4.19Å; I158-L206 HydrophobicContact CD1-CD2 4.29Å; I158-L206 HydrophobicContact CG1-CD2 3.86Å; F162-L206 HydrophobicContact CD2-CD2 4.35Å; F162-L206 HydrophobicContact CE2-CD2 3.74Å; F162-L206 HydrophobicContact CE2-CG 4.12Å; V202-L206 HydrophobicContact CG1-CD1 3.82Å; V202-L206 HydrophobicContact CG1-CG 4.27Å; V202-L206 WeakPolarHBondContact O-CB 3.35Å; V202-L206 VanDerWaalsContact O-CG 3.27Å; V202-L206 WeakPolarHBondContact O-CG 3.4Å; V202-L206 PolarHBondContact O-N 2.94Å; N203-L206 PolarHBondContact O-N 3.17Å; V204-L206 VanDerWaalsContact C-N 3.33Å; V204-L206 PolarHBondContact O-N 3.26Å; L206-Q208 PolarHBondContact O-N 3.32Å; L206-Q208 VanDerWaalsContact O-N 3.09Å; L206-I209 HydrophobicContact CD2-CD1 4.22Å; L206-I209 WeakPolarHBondContact O-CB 3.43Å; L206-I209 PolarHBondContact O-N 2.95Å; L206-I212 HydrophobicContact CB-CD1 4.31Å; L206-I212 HydrophobicContact CD2-CD1 4.12Å; L206-I212 WeakPolarHBondContact O-CD1 3.49Å; L206-T215 HydrophobicContact CB-CG2 3.76Å; L206-T215 HydrophobicContact CD1-CG2 4Å; L206-L217 HydrophobicContact CD1-CD1 4.4Å
207S97.5Very high98.2Very high75 Ų7546.3 Ų46.352%0.52425%0.249SC..Hα-helixtrans-61-21.7-179.963.60000113.9N203 V204 I209N203-S207 PolarHBondContact O-N 3.02Å; N203-S207 PolarHBondContact O-OG 3.28Å; V204-S207 PolarHBondContact O-N 3.3Å; V204-S207 PolarHBondContact O-OG 2.8Å; S207-I209 VanDerWaalsContact C-N 3.34Å
208Q98.2Very high98.3Very high141 Ų14145 Ų4566%0.65925%0.245SC*.THydrogen-bonded Turntrans-81-5175.5-71.9177.4-13.100114.7V204 L206 P210V204-Q208 WeakPolarHBondContact O-CG 3.26Å; V204-Q208 PolarHBondContact O-N 2.93Å; L206-Q208 PolarHBondContact O-N 3.32Å; L206-Q208 VanDerWaalsContact O-N 3.09Å; Q208-P210 WeakPolarHBondContact O-CD 3.2Å
209I98.6Very high98.3Very high14 Ų1438.9 Ų38.97%0.07222%0.222CC..SBendtrans-84.1118.4178.8-58.7172.4000109.3V154 R157 I158 L161 L206 S207 G211 I212V154-I209 HydrophobicContact CG2-CG2 4.07Å; R157-I209 HydrophobicContact CB-CD1 4.42Å; R157-I209 HydrophobicContact CB-CG2 4.29Å; R157-I209 HydrophobicContact CG-CD1 3.78Å; R157-I209 HydrophobicContact CG-CG1 4.03Å; R157-I209 HydrophobicContact CG-CG2 4.01Å; I158-I209 HydrophobicContact CG1-CD1 4.09Å; L161-I209 HydrophobicContact CD1-CD1 4.12Å; L206-I209 HydrophobicContact CD2-CD1 4.22Å; L206-I209 WeakPolarHBondContact O-CB 3.43Å; L206-I209 PolarHBondContact O-N 2.95Å; S207-I209 VanDerWaalsContact C-N 3.34Å; I209-G211 PolarHBondContact O-N 3.45Å; I209-I212 HydrophobicContact CB-CD1 3.92Å; I209-I212 HydrophobicContact CB-CG1 4.16Å; I209-I212 HydrophobicContact CD1-CD1 3.97Å; I209-I212 HydrophobicContact CG1-CD1 4.41Å; I209-I212 HydrophobicContact CG2-CD1 4.42Å; I209-I212 HydrophobicContact CG2-CG1 4.41Å; I209-I212 PolarHBondContact O-N 2.92Å; I209-I212 VanDerWaalsContact O-N 3.08Å
210P98.6Very high98.1Very high119 Ų11944.1 Ų44.177%0.77325%0.251SS*.THydrogen-bonded Turntrans-57.4128.8177.4-25.535.5000112Q208Q208-P210 WeakPolarHBondContact O-CD 3.2Å
211G98.6Very high98.1Very high19 Ų1945.5 Ų45.520%0.19626%0.256CS..THydrogen-bonded Turntrans96-9.8-178.500000114.7V146 V147 I209V146-G211 CarbonylContact C-O 3.58Å; V146-G211 WeakPolarHBondContact CA-O 3.43Å; V146-G211 WeakPolarHBondContact CB-O 3.21Å; V147-G211 PolarHBondContact N-O 2.73Å; I209-G211 PolarHBondContact O-N 3.45Å
212I98.8Very high98Very high19 Ų1941.8 Ų41.810%0.09724%0.237CC..EExtended strand (participates in β ladder)trans-74.4127.7158.6-67.6-173.2000107.6I144 V146 V154 I158 L206 I209 T215I144-I212 HydrophobicContact CG2-CB 4.49Å; I144-I212 HydrophobicContact CG2-CD1 3.79Å; I144-I212 HydrophobicContact CG2-CG1 3.93Å; I144-I212 HydrophobicContact CG2-CG2 3.9Å; V146-I212 HydrophobicContact CG1-CG1 4.21Å; V154-I212 HydrophobicContact CG1-CD1 3.79Å; V154-I212 HydrophobicContact CG1-CG1 3.53Å; V154-I212 HydrophobicContact CG2-CG1 4.15Å; I158-I212 HydrophobicContact CD1-CD1 4.25Å; L206-I212 HydrophobicContact CB-CD1 4.31Å; L206-I212 HydrophobicContact CD2-CD1 4.12Å; L206-I212 WeakPolarHBondContact O-CD1 3.49Å; I209-I212 HydrophobicContact CB-CD1 3.92Å; I209-I212 HydrophobicContact CB-CG1 4.16Å; I209-I212 HydrophobicContact CD1-CD1 3.97Å; I209-I212 HydrophobicContact CG1-CD1 4.41Å; I209-I212 HydrophobicContact CG2-CD1 4.42Å; I209-I212 HydrophobicContact CG2-CG1 4.41Å; I209-I212 PolarHBondContact O-N 2.92Å; I209-I212 VanDerWaalsContact O-N 3.08Å; I212-T215 HydrophobicContact CG2-CG2 4.28Å
213V98.7Very high97.9Very high55 Ų5542.1 Ų42.133%0.33324%0.24SC..EExtended strand (participates in β ladder)trans-88.5-51.7173.8-175.50000108.9L109 E145 V147L109-V213 HydrophobicContact CD1-CG1 4.03Å; L109-V213 HydrophobicContact CD2-CG1 3.61Å; L109-V213 HydrophobicContact CG-CG1 4.46Å; E145-V213 HydrophobicContact CB-CB 4.44Å; E145-V213 HydrophobicContact CG-CB 4.3Å; E145-V213 PolarHBondContact O-N 3.4Å; V147-V213 HydrophobicContact CG2-CG2 3.83Å
214D98.6Very high97.8Very high34 Ų3443.9 Ų43.918%0.18224%0.243CC..EExtended strand (participates in β ladder)trans-161.4173.7173.1-149-35.3000111.1L108 L109 K112 E145L108-D214 HydrophobicContact CD1-CB 3.78Å; L109-D214 HydrophobicContact CD1-CB 3.8Å; K112-D214 WeakPolarHBondContact CD-OD1 3.41Å; K112-D214 WeakPolarHBondContact CD-OD2 3.36Å; K112-D214 VanDerWaalsContact CE-OD1 3.29Å; K112-D214 WeakPolarHBondContact CE-OD1 3.44Å; K112-D214 IonicContact NZ-OD1 3.02Å; K112-D214 PolarHBondContact NZ-OD1 2.88Å; E145-D214 PolarHBondContact N-O 3.43Å; E145-D214 PolarHBondContact O-N 3.27Å
215T98.7Very high97.9Very high1 Ų140.4 Ų40.41%0.00622%0.223CC..EExtended strand (participates in β ladder)trans-120.7158-178.279.20000111.5K112 P143 N203 L206 I212 L217K112-T215 VanDerWaalsContact CE-O 3.23Å; K112-T215 WeakPolarHBondContact CE-O 3.33Å; K112-T215 PolarHBondContact NZ-O 2.89Å; K112-T215 PolarHBondContact NZ-OG1 2.68Å; P143-T215 CarbonylContact O-C 3.56Å; N203-T215 PolarHBondContact OD1-OG1 3.07Å; L206-T215 HydrophobicContact CB-CG2 3.76Å; L206-T215 HydrophobicContact CD1-CG2 4Å; I212-T215 HydrophobicContact CG2-CG2 4.28Å; T215-L217 PolarHBondContact O-N 2.63Å; T215-L217 VanDerWaalsContact O-N 3.16Å; T215-L217 WeakPolarHBondContact OG1-CB 3.48Å; T215-L217 PolarHBondContact OG1-N 3.13Å
216G98.7Very high97.9Very high0 Ų036.8 Ų36.80%021%0.205CC..SBendtrans-71.8317100000114L100 I101 K102 P143L100-G216 VanDerWaalsContact O-O 3.13Å; I101-G216 CarbonylContact C-O 3.49Å; I101-G216 WeakPolarHBondContact CA-O 3.24Å; K102-G216 PolarHBondContact N-O 3.08Å; K102-G216 WeakPolarHBondContact O-CA 3.29Å; P143-G216 WeakPolarHBondContact O-CA 3.18Å; P143-G216 PolarHBondContact O-N 2.72Å
217L98.6Very high97.9Very high1 Ų136.9 Ų36.91%0.00521%0.206CC..EExtended strand (participates in β ladder)trans-85.2112.9178-71.4173.5000110.2L100 K112 L134 L142 W199 V202 N203 L206 T215 I219L100-L217 WeakPolarHBondContact O-CA 3.43Å; K112-L217 WeakPolarHBondContact CE-O 3.49Å; K112-L217 PolarHBondContact NZ-O 2.99Å; L134-L217 HydrophobicContact CD1-CD2 3.89Å; L142-L217 HydrophobicContact CD1-CD2 3.88Å; L142-L217 HydrophobicContact CD1-CG 3.66Å; L142-L217 HydrophobicContact CD2-CD1 3.76Å; L142-L217 HydrophobicContact CD2-CD2 4.27Å; L142-L217 HydrophobicContact CD2-CG 3.65Å; L142-L217 HydrophobicContact CG-CG 4.32Å; W199-L217 HydrophobicContact CD2-CD2 4.19Å; W199-L217 HydrophobicContact CE3-CD1 3.82Å; W199-L217 HydrophobicContact CE3-CD2 3.73Å; W199-L217 HydrophobicContact CE3-CG 4.44Å; W199-L217 HydrophobicContact CZ3-CD1 4.34Å; W199-L217 HydrophobicContact CZ3-CD2 4.2Å; V202-L217 HydrophobicContact CG1-CD1 4.11Å; N203-L217 HydrophobicContact CB-CB 4.37Å; N203-L217 HydrophobicContact CB-CD1 4.03Å; L206-L217 HydrophobicContact CD1-CD1 4.4Å; T215-L217 PolarHBondContact O-N 2.63Å; T215-L217 VanDerWaalsContact O-N 3.16Å; T215-L217 WeakPolarHBondContact OG1-CB 3.48Å; T215-L217 PolarHBondContact OG1-N 3.13Å; L217-I219 HydrophobicContact CB-CD1 3.93Å; L217-I219 HydrophobicContact CB-CG1 4Å; L217-I219 HydrophobicContact CD2-CD1 4.27Å; L217-I219 HydrophobicContact CG-CD1 4.5Å
218F98.3Very high97.9Very high0 Ų033.3 Ų33.30%018%0.181CC..EExtended strand (participates in β ladder)trans-100.2101.6171.2-74.6-124.5000106.6L100 K102 E111 K112 A115 F121 M221L100-F218 HydrophobicContact CB-CB 4.11Å; L100-F218 HydrophobicContact CD1-CB 3.67Å; L100-F218 WeakPolarHBondContact CD1-O 3.14Å; L100-F218 HydrophobicContact CG-CB 4.45Å; L100-F218 PolarHBondContact N-O 3.12Å; L100-F218 VanDerWaalsContact N-O 3.1Å; L100-F218 PolarHBondContact O-N 2.91Å; K102-F218 HydrophobicContact CB-CD2 3.79Å; K102-F218 HydrophobicContact CB-CE2 3.55Å; K102-F218 HydrophobicContact CB-CZ 4.23Å; K102-F218 HydrophobicContact CD-CD1 3.85Å; K102-F218 HydrophobicContact CD-CD2 3.77Å; K102-F218 HydrophobicContact CD-CE1 3.77Å; K102-F218 HydrophobicContact CD-CE2 3.74Å; K102-F218 HydrophobicContact CD-CG 3.86Å; K102-F218 HydrophobicContact CD-CZ 3.73Å; K102-F218 HydrophobicContact CG-CD2 4.13Å; K102-F218 HydrophobicContact CG-CE2 4.16Å; E111-F218 HydrophobicContact CB-CE1 4.42Å; E111-F218 HydrophobicContact CB-CZ 3.86Å; K112-F218 HydrophobicContact CB-CE1 3.85Å; K112-F218 HydrophobicContact CB-CE2 4.15Å; K112-F218 HydrophobicContact CB-CZ 3.51Å; K112-F218 HydrophobicContact CG-CD1 4.34Å; K112-F218 HydrophobicContact CG-CE1 3.94Å; K112-F218 HydrophobicContact CG-CE2 4.39Å; K112-F218 HydrophobicContact CG-CZ 3.96Å; A115-F218 HydrophobicContact CB-CE1 4.15Å; F121-F218 HydrophobicContact CE1-CD1 4.03Å; F121-F218 HydrophobicContact CZ-CD1 4.38Å; F218-M221 HydrophobicContact CB-SD 4.15Å; F218-M221 HydrophobicContact CD1-CE 4.47Å; F218-M221 HydrophobicContact CD1-SD 3.71Å; F218-M221 HydrophobicContact CE1-SD 4.45Å; F218-M221 HydrophobicContact CG-SD 4.13Å
219I97.4Very high97.9Very high22 Ų2227.6 Ų27.611%0.11316%0.155CC..  trans-107.1124.4-171.3-56.4-54.1000109.2H99 W199 P200 N203 L217 M221H99-I219 HydrophobicContact CB-CD1 3.89Å; W199-I219 HydrophobicContact CB-CD1 3.73Å; P200-I219 HydrophobicContact CB-CG2 4.01Å; P200-I219 HydrophobicContact CG-CG2 3.75Å; N203-I219 HydrophobicContact CB-CG1 3.81Å; L217-I219 HydrophobicContact CB-CD1 3.93Å; L217-I219 HydrophobicContact CB-CG1 4Å; L217-I219 HydrophobicContact CD2-CD1 4.27Å; L217-I219 HydrophobicContact CG-CD1 4.5Å; I219-M221 WeakPolarHBondContact O-CG 3.17Å; I219-M221 PolarHBondContact O-N 3.45Å; I219-M221 VanDerWaalsContact O-N 3.12Å
220N94.3Very high97.8Very high125 Ų12529.6 Ų29.667%0.66817%0.165SC*.SBendtrans54.926.3178.4-54.1-31.3000114.4H99H99-N220 PolarHBondContact NE2-OD1 3.43Å
221M96Very high97.7Very high49 Ų4929.6 Ų29.624%0.24116%0.159CC..  trans-95.1-31.4-179.9-61.3-176.376.300112.5K112 A115 F121 F218 I219K112-M221 HydrophobicContact CD-SD 4.22Å; K112-M221 HydrophobicContact CG-CE 3.89Å; K112-M221 HydrophobicContact CG-SD 3.83Å; A115-M221 HydrophobicContact CB-CE 3.77Å; F121-M221 WeakPolarHBondContact CB-O 3.44Å; F121-M221 HydrophobicContact CD1-CB 3.99Å; F218-M221 HydrophobicContact CB-SD 4.15Å; F218-M221 HydrophobicContact CD1-CE 4.47Å; F218-M221 HydrophobicContact CD1-SD 3.71Å; F218-M221 HydrophobicContact CE1-SD 4.45Å; F218-M221 HydrophobicContact CG-SD 4.13Å; I219-M221 WeakPolarHBondContact O-CG 3.17Å; I219-M221 PolarHBondContact O-N 3.45Å; I219-M221 VanDerWaalsContact O-N 3.12Å
222T96.2Very high97.6Very high10 Ų1031 Ų316%0.06117%0.174CC..  trans-81.8123.4-169.2-62.80000112.3L100 F121 A123 R224 I225L100-T222 WeakPolarHBondContact CD1-OG1 3.43Å; F121-T222 WeakPolarHBondContact CD1-OG1 3.22Å; F121-T222 WeakPolarHBondContact CE1-OG1 3.32Å; A123-T222 HydrophobicContact CB-CG2 3.86Å; T222-R224 WeakPolarHBondContact CG2-O 3.1Å; T222-I225 HydrophobicContact CG2-CD1 4.06Å; T222-I225 HydrophobicContact CG2-CG1 3.59Å
223S96.2Very high97.6Very high15 Ų1533.4 Ų33.411%0.10519%0.189CC..SBendtrans-84-36.6175.366.30000111.7D120 F121 G239D120-S223 VanDerWaalsContact OD1-CB 3.31Å; D120-S223 WeakPolarHBondContact OD1-CB 3.36Å; D120-S223 PolarHBondContact OD1-OG 2.99Å; F121-S223 PolarHBondContact N-OG 2.79Å; F121-S223 PolarHBondContact O-N 3.23Å; F121-S223 PolarHBondContact O-OG 3.27Å; S223-G239 WeakPolarHBondContact O-CA 3.34Å; S223-G239 PolarHBondContact O-N 3.22Å
224R97.6Very high97.6Very high72 Ų7232.8 Ų32.827%0.27219%0.185SC..EExtended strand (participates in β ladder)trans-148.1155.7177.5-60.9-176178.3-120.3-4113.1W22 F121 I122 A123 T222 Y226 L237 E238W22-R224 HydrophobicContact CZ2-CG 4.44Å; F121-R224 PolarHBondContact O-N 2.98Å; I122-R224 HydrophobicContact CD1-CB 3.82Å; I122-R224 HydrophobicContact CD1-CG 4.18Å; A123-R224 PolarHBondContact N-O 3.37Å; T222-R224 WeakPolarHBondContact CG2-O 3.1Å; R224-Y226 HydrophobicContact CB-CE2 4.24Å; R224-L237 CarbonylContact C-O 3.47Å; R224-L237 VanDerWaalsContact CA-O 3.27Å; R224-L237 WeakPolarHBondContact CA-O 3.39Å; R224-E238 HydrophobicContact CG-CG 4.47Å; R224-E238 IonicContact CZ-OE1 3.25Å; R224-E238 IonicContact NH1-OE1 2.71Å; R224-E238 PolarHBondContact NH1-OE1 3.27Å; R224-E238 IonicContact NH2-OE1 3.94Å; R224-E238 PolarHBondContact NH2-OE1 2.7Å
225I98.2Very high97.6Very high0 Ų033.8 Ų33.80%019%0.193CC..EExtended strand (participates in β ladder)trans-126.9128.1174.4-48.9-163.8000110.5V94 L98 A123 I125 T222 I227 K236 L237V94-I225 HydrophobicContact CB-CD1 4.32Å; V94-I225 HydrophobicContact CG1-CD1 3.28Å; V94-I225 HydrophobicContact CG2-CD1 4.09Å; L98-I225 HydrophobicContact CB-CD1 4.07Å; L98-I225 HydrophobicContact CD2-CD1 3.51Å; L98-I225 HydrophobicContact CD2-CG1 4.13Å; L98-I225 HydrophobicContact CG-CD1 4.27Å; A123-I225 HydrophobicContact CB-CD1 4.42Å; A123-I225 HydrophobicContact CB-CG1 4.1Å; A123-I225 HydrophobicContact CB-CG2 4.36Å; A123-I225 CarbonylContact O-C 3.5Å; A123-I225 VanDerWaalsContact O-CA 3.29Å; A123-I225 WeakPolarHBondContact O-CA 3.48Å; I125-I225 HydrophobicContact CD1-CG2 4.02Å; I125-I225 HydrophobicContact CG1-CG2 3.83Å; T222-I225 HydrophobicContact CG2-CD1 4.06Å; T222-I225 HydrophobicContact CG2-CG1 3.59Å; I225-I227 HydrophobicContact CG2-CD1 4.43Å; I225-I227 HydrophobicContact CG2-CG1 3.79Å; I225-K236 CarbonylContact O-C 3.51Å; I225-K236 WeakPolarHBondContact O-CA 3.48Å; I225-L237 HydrophobicContact CB-CB 4.23Å; I225-L237 PolarHBondContact N-O 3.18Å; I225-L237 PolarHBondContact O-N 2.76Å
226Y98.7Very high97.5Very high1 Ų138.4 Ų38.40%0.00421%0.213CC..EExtended strand (participates in β ladder)trans-104.2117.4170.4-71.4-107.7000108.7S17 A18 D21 W22 I122 A123 I125 R224 V234 K236S17-Y226 WeakPolarHBondContact OG-CE1 3.33Å; A18-Y226 HydrophobicContact CB-CD1 3.99Å; A18-Y226 HydrophobicContact CB-CD2 3.75Å; A18-Y226 HydrophobicContact CB-CE1 4.33Å; A18-Y226 HydrophobicContact CB-CE2 4.14Å; A18-Y226 HydrophobicContact CB-CG 3.7Å; D21-Y226 VanDerWaalsContact CB-OH 3.31Å; D21-Y226 WeakPolarHBondContact CB-OH 3.46Å; D21-Y226 WeakPolarHBondContact OD2-CE1 3.49Å; D21-Y226 VanDerWaalsContact OD2-CZ 3.27Å; D21-Y226 PolarHBondContact OD2-OH 3.37Å; W22-Y226 AromaticContact NE1-CE2 3.89Å; W22-Y226 AromaticContact NE1-CZ 3.83Å; W22-Y226 PolarHBondContact NE1-OH 3.25Å; I122-Y226 HydrophobicContact CG2-CD2 3.55Å; I122-Y226 HydrophobicContact CG2-CE2 3.66Å; A123-Y226 PolarHBondContact O-N 3.12Å; I125-Y226 PolarHBondContact N-O 3.16Å; R224-Y226 HydrophobicContact CB-CE2 4.24Å; Y226-V234 HydrophobicContact CD1-CG1 3.95Å; Y226-K236 HydrophobicContact CD1-CD 4.21Å; Y226-K236 HydrophobicContact CD1-CG 3.95Å; Y226-K236 HydrophobicContact CE1-CD 3.58Å; Y226-K236 HydrophobicContact CE1-CG 3.82Å
227I98.7Very high97.5Very high3 Ų340.5 Ų40.52%0.01522%0.224CC..EExtended strand (participates in β ladder)trans-111112-177-48.1176.5000108.6I125 E127 H130 I225 N229 V234 T235 L237I125-I227 HydrophobicContact CD1-CD1 4.42Å; I125-I227 HydrophobicContact CD1-CG1 4.01Å; I125-I227 HydrophobicContact CD1-CG2 4.49Å; I125-I227 HydrophobicContact CG1-CB 4.35Å; I125-I227 HydrophobicContact CG1-CG1 3.9Å; I125-I227 HydrophobicContact CG1-CG2 4.32Å; I125-I227 CarbonylContact O-C 3.57Å; I125-I227 WeakPolarHBondContact O-CA 3.49Å; E127-I227 HydrophobicContact CB-CG2 4.02Å; H130-I227 HydrophobicContact CB-CD1 3.93Å; I225-I227 HydrophobicContact CG2-CD1 4.43Å; I225-I227 HydrophobicContact CG2-CG1 3.79Å; I227-N229 PolarHBondContact O-N 3.14Å; I227-V234 CarbonylContact O-C 3.57Å; I227-V234 VanDerWaalsContact O-CA 3.31Å; I227-V234 WeakPolarHBondContact O-CA 3.47Å; I227-T235 HydrophobicContact CD1-CG2 4.48Å; I227-T235 PolarHBondContact N-O 2.79Å; I227-T235 PolarHBondContact O-N 2.93Å; I227-L237 HydrophobicContact CD1-CD1 3.71Å; I227-L237 HydrophobicContact CD1-CG 4.08Å
228G98.6Very high97.3Very high0 Ų046.6 Ų46.60%025%0.252CS..EExtended strand (participates in β ladder)trans-74.2117.7170.700000110.6A10 I125 D126 E127A10-G228 VanDerWaalsContact O-CA 3.31Å; A10-G228 WeakPolarHBondContact O-CA 3.42Å; I125-G228 PolarHBondContact O-N 2.91Å; D126-G228 WeakPolarHBondContact CA-O 3.47Å; E127-G228 PolarHBondContact N-O 2.54Å
229N98.1Very high96.5Very high20 Ų2047.3 Ų47.311%0.10726%0.26CS..  trans-92146.9178.2-55.7-50.3000110.3E127 I227 N231 G232 T233 T235E127-N229 WeakPolarHBondContact OE2-CA 3.11Å; E127-N229 WeakPolarHBondContact OE2-CB 3.33Å; I227-N229 PolarHBondContact O-N 3.14Å; N229-N231 VanDerWaalsContact CB-OD1 3.26Å; N229-N231 WeakPolarHBondContact CB-OD1 3.48Å; N229-N231 PolarHBondContact O-N 3.14Å; N229-N231 VanDerWaalsContact O-N 3.08Å; N229-G232 PolarHBondContact O-N 3.2Å; N229-T233 WeakPolarHBondContact CB-O 3.34Å; N229-T233 PolarHBondContact N-O 3.4Å; N229-T233 PolarHBondContact ND2-O 2.96Å; N229-T233 PolarHBondContact ND2-OG1 3.02Å; N229-T235 PolarHBondContact ND2-N 3Å; N229-T235 PolarHBondContact ND2-OG1 2.91Å
230L96.4Very high95Very high56 Ų5656.4 Ų56.429%0.29330%0.298SS..THydrogen-bonded Turntrans-65.8-14.8-178.1-68.7178.6000113.3I2 A6 L7 A10 E127 G232I2-L230 HydrophobicContact CG2-CD1 4Å; I2-L230 HydrophobicContact CG2-CD2 4.22Å; A6-L230 HydrophobicContact CB-CD2 4.2Å; L7-L230 HydrophobicContact CB-CD2 4.28Å; L7-L230 HydrophobicContact CD1-CD2 4.48Å; A10-L230 HydrophobicContact CB-CD2 4.3Å; E127-L230 HydrophobicContact CG-CG 4.15Å; E127-L230 WeakPolarHBondContact OE1-CB 3.34Å; E127-L230 WeakPolarHBondContact OE1-CD1 3.4Å; E127-L230 WeakPolarHBondContact OE1-CG 3.42Å; E127-L230 PolarHBondContact OE2-N 3.12Å; L230-G232 VanDerWaalsContact C-N 3.28Å
231N95.9Very high92.8Very high120 Ų12054.3 Ų54.364%0.64229%0.294SS*.THydrogen-bonded Turntrans-83.64.7174.770.81.4000114.1N229 T233N229-N231 VanDerWaalsContact CB-OD1 3.26Å; N229-N231 WeakPolarHBondContact CB-OD1 3.48Å; N229-N231 PolarHBondContact O-N 3.14Å; N229-N231 VanDerWaalsContact O-N 3.08Å; N231-T233 WeakPolarHBondContact OD1-CB 3.46Å; N231-T233 WeakPolarHBondContact OD1-CG2 3.34Å; N231-T233 PolarHBondContact OD1-N 2.75Å; N231-T233 VanDerWaalsContact OD1-N 3.07Å; N231-T233 PolarHBondContact OD1-OG1 3.48Å
232G96.4Very high90.4Very high49 Ų4955 Ų5551%0.50530%0.304SS..SBendtrans86.811.7178.700000115I13 N229 L230I13-G232 WeakPolarHBondContact CD1-O 3.48Å; N229-G232 PolarHBondContact O-N 3.2Å; L230-G232 VanDerWaalsContact C-N 3.28Å
233T98.3Very high87.6Confident68 Ų6859 Ų5942%0.41732%0.324SS..  trans-105.4166.1176.365.30000112I13 N229 N231I13-T233 WeakPolarHBondContact CD1-O 3.29Å; N229-T233 WeakPolarHBondContact CB-O 3.34Å; N229-T233 PolarHBondContact N-O 3.4Å; N229-T233 PolarHBondContact ND2-O 2.96Å; N229-T233 PolarHBondContact ND2-OG1 3.02Å; N231-T233 WeakPolarHBondContact OD1-CB 3.46Å; N231-T233 WeakPolarHBondContact OD1-CG2 3.34Å; N231-T233 PolarHBondContact OD1-N 2.75Å; N231-T233 VanDerWaalsContact OD1-N 3.07Å; N231-T233 PolarHBondContact OD1-OG1 3.48Å
234V98.7Very high84.8Confident42 Ų4266.2 Ų66.226%0.25536%0.356SS..EExtended strand (participates in β ladder)trans-120.3121.8174.8-179.30000109.8I13 Y226 I227 K236I13-V234 HydrophobicContact CB-CG2 4.12Å; I13-V234 HydrophobicContact CD1-CG2 4.1Å; I13-V234 HydrophobicContact CG1-CG2 3.88Å; Y226-V234 HydrophobicContact CD1-CG1 3.95Å; I227-V234 CarbonylContact O-C 3.57Å; I227-V234 VanDerWaalsContact O-CA 3.31Å; I227-V234 WeakPolarHBondContact O-CA 3.47Å; V234-K236 HydrophobicContact CG1-CG 4.34Å
235T98.6Very high82Confident56 Ų5669.4 Ų69.434%0.34437%0.374SS..EExtended strand (participates in β ladder)trans-88.2133.3168.3-55.70000108.8I227 N229 L237I227-T235 HydrophobicContact CD1-CG2 4.48Å; I227-T235 PolarHBondContact N-O 2.79Å; I227-T235 PolarHBondContact O-N 2.93Å; N229-T235 PolarHBondContact ND2-N 3Å; N229-T235 PolarHBondContact ND2-OG1 2.91Å; T235-L237 HydrophobicContact CG2-CD2 4.05Å
236K98.1Very high79Confident98 Ų9876.2 Ų76.243%0.42640%0.404SS..EExtended strand (participates in β ladder)trans-112.8124.1176.8-56.2-177.5-170.7-175.40109.1S17 D21 I225 Y226 V234S17-K236 VanDerWaalsContact OG-CE 3.27Å; S17-K236 WeakPolarHBondContact OG-CE 3.48Å; S17-K236 PolarHBondContact OG-NZ 2.87Å; D21-K236 IonicContact OD1-NZ 2.82Å; D21-K236 PolarHBondContact OD1-NZ 3.05Å; D21-K236 WeakPolarHBondContact OD2-CE 3.18Å; D21-K236 IonicContact OD2-NZ 2.88Å; D21-K236 PolarHBondContact OD2-NZ 2.99Å; I225-K236 CarbonylContact O-C 3.51Å; I225-K236 WeakPolarHBondContact O-CA 3.48Å; Y226-K236 HydrophobicContact CD1-CD 4.21Å; Y226-K236 HydrophobicContact CD1-CG 3.95Å; Y226-K236 HydrophobicContact CE1-CD 3.58Å; Y226-K236 HydrophobicContact CE1-CG 3.82Å; V234-K236 HydrophobicContact CG1-CG 4.34Å
237L97.4Very high76Confident44 Ų4481.8 Ų81.823%0.2343%0.433CS..EExtended strand (participates in β ladder)trans-111.3139.5174-54-179.7000109.3L98 R224 I225 I227 T235L98-L237 HydrophobicContact CD2-CB 4.15Å; L98-L237 HydrophobicContact CD2-CD1 3.79Å; R224-L237 CarbonylContact C-O 3.47Å; R224-L237 VanDerWaalsContact CA-O 3.27Å; R224-L237 WeakPolarHBondContact CA-O 3.39Å; I225-L237 HydrophobicContact CB-CB 4.23Å; I225-L237 PolarHBondContact N-O 3.18Å; I225-L237 PolarHBondContact O-N 2.76Å; I227-L237 HydrophobicContact CD1-CD1 3.71Å; I227-L237 HydrophobicContact CD1-CG 4.08Å; T235-L237 HydrophobicContact CG2-CD2 4.05Å
238E94.3Very high73Confident129 Ų12986.2 Ų86.260%0.60346%0.457SS*.EExtended strand (participates in β ladder)trans-105.5128.5175.6-66.8-173.4168.900110.2R224R224-E238 HydrophobicContact CG-CG 4.47Å; R224-E238 IonicContact CZ-OE1 3.25Å; R224-E238 IonicContact NH1-OE1 2.71Å; R224-E238 PolarHBondContact NH1-OE1 3.27Å; R224-E238 IonicContact NH2-OE1 3.94Å; R224-E238 PolarHBondContact NH2-OE1 2.7Å
239G82.6Confident70.1Confident15 Ų1591.7 Ų91.716%0.15549%0.486CS..  trans-69.1158.2168.800000112L98 S223 S241L98-G239 VanDerWaalsContact CD1-CA 3.45Å; S223-G239 WeakPolarHBondContact O-CA 3.34Å; S223-G239 PolarHBondContact O-N 3.22Å; G239-S241 PolarHBondContact O-N 2.79Å
240K65.6Low67.3Low212 Ų21297.9 Ų97.992%0.92252%0.516SS*.SBendtrans-65.3112.9166.3-69.1-174.7-179.1179.70106.9
241S49Very low64.7Low82 Ų82101.1 Ų101.157%0.57353%0.534SS*.  trans-44.3136.5-171.934.20000113.4G239 N243G239-S241 PolarHBondContact O-N 2.79Å; S241-N243 PolarHBondContact O-N 3.09Å
242S44.5Very low62Low64 Ų64102.1 Ų102.145%0.44854%0.539SS..SBendtrans-61.417.3174.146.80000114.5Q244 H245S242-Q244 PolarHBondContact O-N 3.44Å; S242-H245 PolarHBondContact O-N 3.21Å
243N37.8Very low59.3Low93 Ų93110.3 Ų110.350%0.49757%0.57SS.*Hα-helixtrans-62.8-6.9178.5-86.3-16.9000114.2S241S241-N243 PolarHBondContact O-N 3.09Å
244Q37.4Very low57.3Low166 Ų166112.4 Ų112.478%0.77658%0.578SS**Hα-helixtrans-75.2-25.3169.4-79.9-179.1-18.700113.5S242 N248S242-Q244 PolarHBondContact O-N 3.44Å; Q244-N248 PolarHBondContact O-N 3.25Å
245H38Very low55.1Low139 Ų139116.1 Ų116.164%0.64460%0.595SS**Hα-helixtrans-76-30.1174.8-95.4-65.7000113S242 L247 N248 N249S242-H245 PolarHBondContact O-N 3.21Å; H245-L247 VanDerWaalsContact C-N 3.32Å; H245-L247 PolarHBondContact O-N 2.93Å; H245-N248 PolarHBondContact O-N 3.11Å; H245-N249 PolarHBondContact O-N 3.18Å
246K36.4Very low52.7Low144 Ų144119.4 Ų119.463%0.62661%0.608SS**Hα-helixtrans-67.9-28.3172.9-76.3-175.8177.4176.20113.3
247L34.8Very low50.1Low118 Ų118120.7 Ų120.762%0.61862%0.619SS**Hα-helixtrans-76.7-31.2175.9-101.799.4000113.5H245H245-L247 VanDerWaalsContact C-N 3.32Å; H245-L247 PolarHBondContact O-N 2.93Å
248N35.6Very low47.1Very low95 Ų95125.5 Ų125.551%0.50864%0.644SS.*Hα-helixtrans-79-26-179-74.5-13.4000113.2Q244 H245 M250 N251Q244-N248 PolarHBondContact O-N 3.25Å; H245-N248 PolarHBondContact O-N 3.11Å; N248-M250 VanDerWaalsContact C-N 3.35Å; N248-N251 PolarHBondContact O-N 2.63Å
249N37.5Very low43.9Very low115 Ų115125.3 Ų125.362%0.61565%0.646SS**THydrogen-bonded Turntrans-80.7-11.5174.2-77.3-4.2000114H245H245-N249 PolarHBondContact O-N 3.18Å
250M40.2Very low41.2Very low151 Ų151133.1 Ų133.174%0.74468%0.681SS**THydrogen-bonded Turntrans-85.3-11.1170.3-73.7-173.6-164.500113.6N248N248-M250 VanDerWaalsContact C-N 3.35Å
251N42Very low39.3Very low123 Ų123127.1 Ų127.166%0.65866%0.663SS**SBendtrans-104.14-178.7-72.7-27.1000113.9N248N248-N251 PolarHBondContact O-N 2.63Å
252N38.7Very low38.5Very low141 Ų141130.8 Ų130.875%0.75467%0.67SS**  trans-122.822.1-178-79.1-22000113.7
253L39.3Very low38Very low221 Ų221136.9 Ų136.9100%1.15769%0.691SS**  trans-123.10165.7-83.4161000108.7

Retrieved 253 of 253 residues in 148 ms (Link to these results)

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