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Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.

AlphaFold DB , UniProt , Accession G4VJM1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 143 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
1M43.9Very low84.2Confident222 Ų22263 Ų63100%1.09432%0.323SS*.  0109.60-177.4177.3-102.500106.3L3M1-L3 PolarHBondContact O-N 3.14Å
2C50.5Low85.2Confident70 Ų7060.3 Ų60.347%0.47332%0.317SS..  trans-66.7124-177.3-680000109.8F4 Q8C2-F4 PolarHBondContact O-N 3.38Å; C2-Q8 VanDerWaalsContact CB-OE1 3.3Å; C2-Q8 PolarHBondContact SG-OE1 3.21Å
3L71.9Confident86.1Confident142 Ų14255.9 Ų55.974%0.74329%0.294SS*.SBendtrans-68.4-22.7-174.5-78.7157.3000112.7M1M1-L3 PolarHBondContact O-N 3.14Å
4F89Confident86.9Confident95 Ų9552.3 Ų52.342%0.41728%0.275SS..  trans-143.372.3-175.9-57.6-78.5000111.9C2 N6 L7 Q8 E56C2-F4 PolarHBondContact O-N 3.38Å; F4-N6 VanDerWaalsContact C-N 3.28Å; F4-N6 PolarHBondContact O-N 3.34Å; F4-L7 HydrophobicContact CB-CB 4.06Å; F4-L7 PolarHBondContact O-N 3.27Å; F4-Q8 PolarHBondContact O-N 3.02Å; F4-E56 WeakPolarHBondContact CA-OE2 3.42Å; F4-E56 WeakPolarHBondContact CD1-OE1 3.47Å
5P93.3Very high87.5Confident13 Ų1353.6 Ų53.68%0.08430%0.297CS..Hα-helixtrans-57.1-36-176.722.7-35.9000113.9N9 W49 F53 K54 E56P5-N9 VanDerWaalsContact O-CB 3.25Å; P5-N9 WeakPolarHBondContact O-CB 3.38Å; P5-N9 PolarHBondContact O-N 2.93Å; P5-W49 HydrophobicContact CB-CH2 4.27Å; P5-W49 WeakPolarHBondContact O-CH2 3.48Å; P5-F53 HydrophobicContact CB-CD2 4.15Å; P5-F53 HydrophobicContact CB-CE2 4.39Å; P5-K54 HydrophobicContact CG-CG 4.49Å; P5-E56 WeakPolarHBondContact CD-OE2 3.41Å
6N95.9Very high88Confident0 Ų054.3 Ų54.30%031%0.306CS..Hα-helixtrans-65.6-47.1-179.4-64.9-84000111.5F4 N9 F10 F53 E56 M71 S98 F100F4-N6 VanDerWaalsContact C-N 3.28Å; F4-N6 PolarHBondContact O-N 3.34Å; N6-N9 PolarHBondContact O-N 2.99Å; N6-F10 WeakPolarHBondContact O-CB 3.5Å; N6-F10 PolarHBondContact O-N 3.44Å; N6-F53 HydrophobicContact CB-CE2 4.4Å; N6-F53 VanDerWaalsContact OD1-CE2 3.28Å; N6-F53 WeakPolarHBondContact OD1-CE2 3.32Å; N6-E56 WeakPolarHBondContact ND2-CB 3.21Å; N6-E56 PolarHBondContact ND2-OE2 3.32Å; N6-E56 VanDerWaalsContact ND2-OE2 3.12Å; N6-M71 HydrophobicContact CB-CG 4.22Å; N6-M71 WeakPolarHBondContact OD1-CG 3.23Å; N6-S98 WeakPolarHBondContact OD1-CB 3.3Å; N6-F100 HydrophobicContact CB-CB 3.8Å; N6-F100 HydrophobicContact CB-CG 4.37Å
7L95.5Very high88.6Confident53 Ų5356.6 Ų56.628%0.27732%0.318SS..Hα-helixtrans-64.7-44.5178.1-178.363000111.4F4 N9 F10 L11 F141F4-L7 HydrophobicContact CB-CB 4.06Å; F4-L7 PolarHBondContact O-N 3.27Å; L7-N9 PolarHBondContact O-N 2.98Å; L7-F10 PolarHBondContact O-N 2.77Å; L7-L11 HydrophobicContact CD1-CD1 4.13Å; L7-L11 HydrophobicContact CD1-CG 4.21Å; L7-L11 HydrophobicContact CG-CD1 4.11Å; L7-L11 WeakPolarHBondContact O-CG 3.21Å; L7-L11 PolarHBondContact O-N 2.96Å; L7-F141 HydrophobicContact CB-CE2 4.48Å; L7-F141 HydrophobicContact CD2-CE2 4.17Å; L7-F141 HydrophobicContact CD2-CZ 4.27Å; L7-F141 HydrophobicContact CG-CE2 4Å; L7-F141 HydrophobicContact CG-CZ 4.4Å
8Q95.1Very high89.1Confident49 Ų4956.9 Ų56.923%0.22931%0.314CS..Hα-helixtrans-61.9-44.7178.6-173-177.85.800111.7C2 F4 A12 W49 F141C2-Q8 VanDerWaalsContact CB-OE1 3.3Å; C2-Q8 PolarHBondContact SG-OE1 3.21Å; F4-Q8 PolarHBondContact O-N 3.02Å; Q8-A12 VanDerWaalsContact O-CB 3.27Å; Q8-A12 WeakPolarHBondContact O-CB 3.44Å; Q8-A12 PolarHBondContact O-N 3.36Å; Q8-W49 HydrophobicContact CG-CZ2 4.44Å; Q8-F141 HydrophobicContact CB-CD2 4.33Å; Q8-F141 HydrophobicContact CB-CE2 3.83Å; Q8-F141 HydrophobicContact CB-CZ 3.93Å; Q8-F141 HydrophobicContact CG-CD2 4.33Å; Q8-F141 HydrophobicContact CG-CE2 4.31Å
9N97.2Very high89.6Confident0 Ų054 Ų540%030%0.298CS..Hα-helixtrans-58.3-50.1175.5173.770.1000111.4P5 N6 L7 L11 A12 L13 S47 I48 W49 F53 G80P5-N9 VanDerWaalsContact O-CB 3.25Å; P5-N9 WeakPolarHBondContact O-CB 3.38Å; P5-N9 PolarHBondContact O-N 2.93Å; N6-N9 PolarHBondContact O-N 2.99Å; L7-N9 PolarHBondContact O-N 2.98Å; N9-L11 PolarHBondContact O-N 2.84Å; N9-A12 PolarHBondContact O-N 3.44Å; N9-L13 WeakPolarHBondContact O-CB 3.45Å; N9-L13 VanDerWaalsContact O-CG 3.28Å; N9-L13 WeakPolarHBondContact O-CG 3.2Å; N9-L13 PolarHBondContact O-N 3.29Å; N9-S47 WeakPolarHBondContact OD1-CA 3.24Å; N9-S47 WeakPolarHBondContact OD1-CB 3.4Å; N9-I48 PolarHBondContact OD1-N 2.94Å; N9-W49 HydrophobicContact CB-CH2 3.91Å; N9-W49 HydrophobicContact CB-CZ3 3.74Å; N9-F53 HydrophobicContact CB-CE1 4.11Å; N9-F53 HydrophobicContact CB-CZ 3.88Å; N9-G80 PolarHBondContact ND2-O 3.14Å
10F97.5Very high90.1Very high30 Ų3057.8 Ų57.813%0.13231%0.311CS..Hα-helixtrans-58.2-51.3-179.7178.4-100.9000111.6N6 L7 A12 L13 C14 Y19 M69 F83 F100N6-F10 WeakPolarHBondContact O-CB 3.5Å; N6-F10 PolarHBondContact O-N 3.44Å; L7-F10 PolarHBondContact O-N 2.77Å; F10-A12 PolarHBondContact O-N 3.48Å; F10-L13 PolarHBondContact O-N 3.03Å; F10-C14 VanDerWaalsContact CE1-SG 3.6Å; F10-C14 VanDerWaalsContact CZ-SG 3.57Å; F10-C14 PolarHBondContact O-N 3.25Å; F10-C14 PolarHBondContact O-SG 3.44Å; F10-Y19 AromaticContact CD2-CE2 3.92Å; F10-Y19 HydrophobicContact CD2-CE2 3.92Å; F10-Y19 HydrophobicContact CE2-CE2 4.01Å; F10-M69 HydrophobicContact CE2-CE 4.48Å; F10-M69 HydrophobicContact CZ-CE 4.21Å; F10-F83 HydrophobicContact CD2-CD1 4.42Å; F10-F83 HydrophobicContact CD2-CE1 4.46Å; F10-F83 HydrophobicContact CE2-CD1 4.17Å; F10-F83 AromaticContact CE2-CE1 3.82Å; F10-F83 HydrophobicContact CE2-CE1 3.82Å; F10-F83 HydrophobicContact CE2-CZ 4.04Å; F10-F100 HydrophobicContact CB-CD2 4.27Å; F10-F100 HydrophobicContact CB-CE2 3.9Å; F10-F100 AromaticContact CD1-CE2 3.97Å; F10-F100 HydrophobicContact CD1-CE2 3.97Å; F10-F100 AromaticContact CD2-CE2 3.7Å; F10-F100 HydrophobicContact CD2-CE2 3.7Å; F10-F100 AromaticContact CD2-CZ 3.93Å; F10-F100 HydrophobicContact CD2-CZ 3.93Å; F10-F100 HydrophobicContact CE1-CE2 4.43Å; F10-F100 HydrophobicContact CE2-CE2 4.19Å; F10-F100 HydrophobicContact CE2-CZ 4.36Å; F10-F100 HydrophobicContact CG-CD2 4.31Å; F10-F100 AromaticContact CG-CE2 3.56Å; F10-F100 HydrophobicContact CG-CE2 3.56Å; F10-F100 HydrophobicContact CG-CZ 4.23Å
11L96.3Very high90.4Very high19 Ų1957 Ų5710%0.09932%0.316CS..Hα-helixtrans-63.5-39.7-179.4-71177.4000112.5L7 N9 C14 A15 I136 P140 F141L7-L11 HydrophobicContact CD1-CD1 4.13Å; L7-L11 HydrophobicContact CD1-CG 4.21Å; L7-L11 HydrophobicContact CG-CD1 4.11Å; L7-L11 WeakPolarHBondContact O-CG 3.21Å; L7-L11 PolarHBondContact O-N 2.96Å; N9-L11 PolarHBondContact O-N 2.84Å; L11-C14 PolarHBondContact O-N 3.02Å; L11-A15 WeakPolarHBondContact O-CB 3.27Å; L11-A15 PolarHBondContact O-N 3.47Å; L11-I136 HydrophobicContact CD2-CD1 4.41Å; L11-I136 HydrophobicContact CD2-CG1 4.42Å; L11-I136 HydrophobicContact CD2-CG2 4.15Å; L11-P140 HydrophobicContact CD1-CG 4.31Å; L11-F141 HydrophobicContact CD1-CD2 3.83Å; L11-F141 HydrophobicContact CD1-CE2 3.91Å
12A96Very high93Very high31 Ų3146.6 Ų46.626%0.25627%0.265SS..Hα-helixtrans-66.4-39.9177.900000112.4Q8 N9 F10 A15 S16 I48Q8-A12 VanDerWaalsContact O-CB 3.27Å; Q8-A12 WeakPolarHBondContact O-CB 3.44Å; Q8-A12 PolarHBondContact O-N 3.36Å; N9-A12 PolarHBondContact O-N 3.44Å; F10-A12 PolarHBondContact O-N 3.48Å; A12-A15 PolarHBondContact O-N 3.24Å; A12-S16 PolarHBondContact O-N 3.17Å; A12-S16 VanDerWaalsContact O-N 3.14Å; A12-I48 HydrophobicContact CB-CB 4.04Å; A12-I48 HydrophobicContact CB-CD1 3.98Å; A12-I48 HydrophobicContact CB-CG1 3.69Å; A12-I48 HydrophobicContact CB-CG2 4.23Å
13L97.7Very high95.3Very high3 Ų343.7 Ų43.72%0.01625%0.245CC..Hα-helixtrans-67.6-37.8174.5-69.5176.6000112N9 F10 S16 Y18 Y19 I48N9-L13 WeakPolarHBondContact O-CB 3.45Å; N9-L13 VanDerWaalsContact O-CG 3.28Å; N9-L13 WeakPolarHBondContact O-CG 3.2Å; N9-L13 PolarHBondContact O-N 3.29Å; F10-L13 PolarHBondContact O-N 3.03Å; L13-S16 PolarHBondContact O-N 2.94Å; L13-S16 PolarHBondContact O-OG 2.93Å; L13-Y18 HydrophobicContact CB-CD1 4.37Å; L13-Y18 HydrophobicContact CB-CG 4.29Å; L13-Y18 HydrophobicContact CD1-CD1 4.3Å; L13-Y18 HydrophobicContact CD2-CD1 4.02Å; L13-Y18 HydrophobicContact CD2-CD2 3.81Å; L13-Y18 HydrophobicContact CD2-CE1 4.47Å; L13-Y18 HydrophobicContact CD2-CE2 4.28Å; L13-Y18 HydrophobicContact CD2-CG 3.66Å; L13-Y18 HydrophobicContact CG-CD1 4.47Å; L13-Y18 HydrophobicContact CG-CG 4.43Å; L13-Y18 WeakPolarHBondContact O-CB 3.27Å; L13-Y18 PolarHBondContact O-N 3.38Å; L13-Y19 HydrophobicContact CB-CD2 4.22Å; L13-Y19 HydrophobicContact CB-CE2 3.55Å; L13-Y19 HydrophobicContact CD1-CE2 4.33Å; L13-Y19 WeakPolarHBondContact CD1-OH 3.45Å; L13-I48 HydrophobicContact CD2-CB 4.24Å; L13-I48 HydrophobicContact CD2-CD1 4.18Å; L13-I48 HydrophobicContact CG-CB 4.42Å
14C97Very high96.6Very high5 Ų538.1 Ų38.13%0.03422%0.215CC..Hα-helixtrans-60.6-46.4172.3-66.20000111.2F10 L11 S16 D17 I134 I136F10-C14 VanDerWaalsContact CE1-SG 3.6Å; F10-C14 VanDerWaalsContact CZ-SG 3.57Å; F10-C14 PolarHBondContact O-N 3.25Å; F10-C14 PolarHBondContact O-SG 3.44Å; L11-C14 PolarHBondContact O-N 3.02Å; C14-S16 PolarHBondContact O-N 3.45Å; C14-D17 PolarHBondContact O-N 3.28Å; C14-I134 HydrophobicContact CB-CB 4.35Å; C14-I134 HydrophobicContact CB-CD1 4.42Å; C14-I134 HydrophobicContact CB-CG2 3.91Å; C14-I136 HydrophobicContact CB-CD1 3.96Å; C14-I136 HydrophobicContact CB-CG1 4.17Å
15A95.8Very high97Very high72 Ų7234.3 Ų34.360%0.59520%0.198SC*.Hα-helixtrans-65.6-23.1-179.700000113.4L11 A12 I136L11-A15 WeakPolarHBondContact O-CB 3.27Å; L11-A15 PolarHBondContact O-N 3.47Å; A12-A15 PolarHBondContact O-N 3.24Å; A15-I136 HydrophobicContact CB-CD1 3.93Å
16S96.2Very high97.3Very high65 Ų6537.9 Ų37.946%0.45521%0.21SC..THydrogen-bonded Turntrans-94.816.417877.60000113.7A12 L13 C14 Y18A12-S16 PolarHBondContact O-N 3.17Å; A12-S16 VanDerWaalsContact O-N 3.14Å; L13-S16 PolarHBondContact O-N 2.94Å; L13-S16 PolarHBondContact O-OG 2.93Å; C14-S16 PolarHBondContact O-N 3.45Å; S16-Y18 PolarHBondContact O-N 3.26Å
17D97.5Very high97.4Very high94 Ų9438 Ų3850%0.50321%0.211SC..THydrogen-bonded Turntrans54.620-173.8-78.5-32.2000114.1C14 Y19 K20C14-D17 PolarHBondContact O-N 3.28Å; D17-Y19 PolarHBondContact O-N 2.91Å; D17-Y19 VanDerWaalsContact O-N 3.14Å; D17-K20 HydrophobicContact CB-CB 4.2Å; D17-K20 HydrophobicContact CB-CD 4.44Å; D17-K20 WeakPolarHBondContact O-CB 3.48Å; D17-K20 PolarHBondContact O-N 3.46Å
18Y98.4Very high97.6Very high62 Ų6236.8 Ų36.824%0.24320%0.204CC..THydrogen-bonded Turntrans-61-33.3-172.4-173.5-92.7000112.8L13 S16 P38 Q46 S81L13-Y18 HydrophobicContact CB-CD1 4.37Å; L13-Y18 HydrophobicContact CB-CG 4.29Å; L13-Y18 HydrophobicContact CD1-CD1 4.3Å; L13-Y18 HydrophobicContact CD2-CD1 4.02Å; L13-Y18 HydrophobicContact CD2-CD2 3.81Å; L13-Y18 HydrophobicContact CD2-CE1 4.47Å; L13-Y18 HydrophobicContact CD2-CE2 4.28Å; L13-Y18 HydrophobicContact CD2-CG 3.66Å; L13-Y18 HydrophobicContact CG-CD1 4.47Å; L13-Y18 HydrophobicContact CG-CG 4.43Å; L13-Y18 WeakPolarHBondContact O-CB 3.27Å; L13-Y18 PolarHBondContact O-N 3.38Å; S16-Y18 PolarHBondContact O-N 3.26Å; Y18-P38 HydrophobicContact CD1-CG 3.95Å; Y18-P38 HydrophobicContact CE1-CG 3.29Å; Y18-P38 HydrophobicContact CE2-CG 4.07Å; Y18-Q46 PolarHBondContact OH-N 3.22Å; Y18-S81 WeakPolarHBondContact CE1-OG 3.47Å
19Y98.5Very high97.7Very high1 Ų141.8 Ų41.80%0.00423%0.225CC..THydrogen-bonded Turntrans-88.7-4.6-179.5-62.3-59.2000113.7F10 L13 D17 G21 C22 S81 F83 I134F10-Y19 AromaticContact CD2-CE2 3.92Å; F10-Y19 HydrophobicContact CD2-CE2 3.92Å; F10-Y19 HydrophobicContact CE2-CE2 4.01Å; L13-Y19 HydrophobicContact CB-CD2 4.22Å; L13-Y19 HydrophobicContact CB-CE2 3.55Å; L13-Y19 HydrophobicContact CD1-CE2 4.33Å; L13-Y19 WeakPolarHBondContact CD1-OH 3.45Å; D17-Y19 PolarHBondContact O-N 2.91Å; D17-Y19 VanDerWaalsContact O-N 3.14Å; Y19-G21 PolarHBondContact O-N 3.21Å; Y19-C22 VanDerWaalsContact O-CB 3.23Å; Y19-C22 WeakPolarHBondContact O-CB 3.39Å; Y19-C22 PolarHBondContact O-N 3.06Å; Y19-S81 VanDerWaalsContact CE1-O 3.3Å; Y19-S81 WeakPolarHBondContact CE1-O 3.26Å; Y19-S81 PolarHBondContact OH-O 3.49Å; Y19-F83 HydrophobicContact CD1-CE1 4.3Å; Y19-F83 HydrophobicContact CE1-CD1 4.27Å; Y19-F83 AromaticContact CE1-CE1 3.97Å; Y19-F83 HydrophobicContact CE1-CE1 3.97Å; Y19-I134 HydrophobicContact CD2-CD1 3.73Å; Y19-I134 HydrophobicContact CG-CD1 4.04Å
20K98Very high97.8Very high130 Ų13043.3 Ų43.357%0.56524%0.241SC*.THydrogen-bonded Turntrans-64122.6179.1-178.6166.6-175.31790110.3D17 C22 Q132D17-K20 HydrophobicContact CB-CB 4.2Å; D17-K20 HydrophobicContact CB-CD 4.44Å; D17-K20 WeakPolarHBondContact O-CB 3.48Å; D17-K20 PolarHBondContact O-N 3.46Å; K20-C22 VanDerWaalsContact C-N 3.26Å; K20-C22 PolarHBondContact O-N 3.05Å; K20-Q132 WeakPolarHBondContact CG-O 3.27Å
21G97.9Very high97.8Very high40 Ų4044.3 Ų44.341%0.41225%0.245SC..THydrogen-bonded Turntrans81.8-6.6-176.200000114.7Y19 I23 H130 I131Y19-G21 PolarHBondContact O-N 3.21Å; G21-I23 PolarHBondContact O-N 3.19Å; G21-H130 PolarHBondContact O-ND1 3.08Å; G21-I131 PolarHBondContact N-O 3.28Å
22C98.5Very high97.9Very high4 Ų443.6 Ų43.63%0.02724%0.241CC..  trans-57.9137.5174.5-81.70000110.5Y19 K20 P38 H130 I131Y19-C22 VanDerWaalsContact O-CB 3.23Å; Y19-C22 WeakPolarHBondContact O-CB 3.39Å; Y19-C22 PolarHBondContact O-N 3.06Å; K20-C22 VanDerWaalsContact C-N 3.26Å; K20-C22 PolarHBondContact O-N 3.05Å; C22-P38 VanDerWaalsContact SG-CA 3.54Å; C22-H130 CarbonylContact O-C 3.54Å; C22-H130 WeakPolarHBondContact O-CA 3.4Å; C22-I131 HydrophobicContact CB-CD1 4.33Å; C22-I131 PolarHBondContact O-N 2.84Å
23I98.6Very high98.1Very high10 Ų1042.1 Ų42.15%0.05123%0.229CC..BIsolated β-bridgetrans-94157176.158.7169.3000112.1G21 H25 T35 R124 D128 I129 H130G21-I23 PolarHBondContact O-N 3.19Å; I23-H25 HydrophobicContact CD1-CB 4.06Å; I23-H25 HydrophobicContact CG1-CB 4.13Å; I23-H25 PolarHBondContact O-N 3.17Å; I23-T35 WeakPolarHBondContact O-CB 3.41Å; I23-T35 PolarHBondContact O-OG1 3.31Å; I23-R124 VanDerWaalsContact CD1-CZ 3.42Å; I23-D128 HydrophobicContact CG2-CB 4.02Å; I23-I129 CarbonylContact C-O 3.57Å; I23-I129 WeakPolarHBondContact CA-O 3.45Å; I23-H130 WeakPolarHBondContact CG2-CE1 3.41Å; I23-H130 VanDerWaalsContact CG2-ND1 3.3Å; I23-H130 WeakPolarHBondContact CG2-ND1 3.46Å
24F98.7Very high98.1Very high25 Ų2543.1 Ų43.111%0.1123%0.234CC..  trans-78.392.8160.9-63.9-85.1000109.2R26 V33 Q34 T35 L113 P125 I129 I131F24-R26 VanDerWaalsContact C-N 3.35Å; F24-R26 PolarHBondContact O-N 3.05Å; F24-V33 HydrophobicContact CB-CG2 3.91Å; F24-V33 HydrophobicContact CD1-CG2 3.56Å; F24-V33 HydrophobicContact CE1-CG2 4.39Å; F24-V33 HydrophobicContact CG-CG2 3.99Å; F24-Q34 CarbonylContact C-O 3.59Å; F24-Q34 WeakPolarHBondContact CA-O 3.46Å; F24-T35 HydrophobicContact CD1-CG2 3.86Å; F24-T35 HydrophobicContact CE1-CG2 3.66Å; F24-T35 HydrophobicContact CZ-CG2 4.43Å; F24-L113 HydrophobicContact CD2-CD2 3.96Å; F24-L113 HydrophobicContact CE1-CD1 4.34Å; F24-L113 HydrophobicContact CE2-CD1 4.42Å; F24-L113 HydrophobicContact CE2-CD2 4.15Å; F24-L113 HydrophobicContact CG-CD2 4.29Å; F24-L113 HydrophobicContact CZ-CD1 4.15Å; F24-P125 WeakPolarHBondContact O-CD 3.46Å; F24-P125 VanDerWaalsContact O-CG 3.31Å; F24-P125 WeakPolarHBondContact O-CG 3.3Å; F24-I129 HydrophobicContact CD2-CB 4.12Å; F24-I129 HydrophobicContact CD2-CG2 3.87Å; F24-I129 WeakPolarHBondContact CD2-O 3.32Å; F24-I129 HydrophobicContact CE2-CG2 4.24Å; F24-I129 PolarHBondContact N-O 3.38Å; F24-I131 HydrophobicContact CE2-CG1 4.1Å; F24-I131 HydrophobicContact CZ-CG1 4.13Å
25H98.5Very high98.2Very high14 Ų1442.9 Ų42.97%0.06523%0.232CC..  trans-82.4-10.1-169.956.7-94.1000114I23 Q34 G42 Q82I23-H25 HydrophobicContact CD1-CB 4.06Å; I23-H25 HydrophobicContact CG1-CB 4.13Å; I23-H25 PolarHBondContact O-N 3.17Å; H25-Q34 PolarHBondContact N-O 3.38Å; H25-Q34 VanDerWaalsContact N-O 3.11Å; H25-G42 WeakPolarHBondContact CD2-CA 3.15Å; H25-G42 WeakPolarHBondContact NE2-CA 3.46Å; H25-Q82 PolarHBondContact CE1-OE1 3.43Å; H25-Q82 PolarHBondContact NE2-OE1 2.97Å
26R98.6Very high98.3Very high89 Ų8939.4 Ų39.434%0.33620%0.204SC..EExtended strand (participates in β ladder)trans-148.8123.3177.1-176.2176.4-177.2-117.62.9110.4F24 I28 Q34F24-R26 VanDerWaalsContact C-N 3.35Å; F24-R26 PolarHBondContact O-N 3.05Å; R26-I28 HydrophobicContact CG-CD1 4.41Å; R26-I28 HydrophobicContact CG-CG1 4.4Å; R26-Q34 HydrophobicContact CB-CB 4.21Å; R26-Q34 PolarHBondContact O-N 2.91Å
27N98.7Very high98.4Very high3 Ų336.3 Ų36.32%0.01618%0.182CC..EExtended strand (participates in β ladder)trans-136.8106.6-173-176.526.9000110.1V33 Y87 L113 V118 Y123 P125N27-V33 HydrophobicContact CB-CG2 4.07Å; N27-Y87 WeakPolarHBondContact OD1-CE2 3.3Å; N27-Y87 PolarHBondContact OD1-OH 2.78Å; N27-L113 PolarHBondContact ND2-O 2.81Å; N27-V118 HydrophobicContact CB-CG1 3.92Å; N27-Y123 PolarHBondContact N-O 3.29Å; N27-P125 HydrophobicContact CB-CG 3.96Å
28I98.6Very high98.5Very high26 Ų2635 Ų3513%0.13318%0.178CC..EExtended strand (participates in β ladder)trans-114.2106.6-176.2-57.7175.6000108.2R26 G30 F31 I32 Y87 Y123R26-I28 HydrophobicContact CG-CD1 4.41Å; R26-I28 HydrophobicContact CG-CG1 4.4Å; I28-G30 PolarHBondContact O-N 3.37Å; I28-F31 HydrophobicContact CB-CB 4.02Å; I28-F31 HydrophobicContact CB-CD1 4.11Å; I28-F31 HydrophobicContact CD1-CD1 3.97Å; I28-F31 HydrophobicContact CD1-CE1 4.5Å; I28-F31 HydrophobicContact CG2-CB 3.74Å; I28-F31 HydrophobicContact CG2-CD1 4.11Å; I28-F31 HydrophobicContact CG2-CG 4.41Å; I28-F31 WeakPolarHBondContact O-CA 3.46Å; I28-F31 WeakPolarHBondContact O-CB 3.32Å; I28-F31 PolarHBondContact O-N 3.35Å; I28-I32 PolarHBondContact N-O 3.11Å; I28-I32 PolarHBondContact O-N 3.49Å; I28-I32 VanDerWaalsContact O-N 3.16Å; I28-Y87 WeakPolarHBondContact O-CD2 3.18Å; I28-Y123 HydrophobicContact CD1-CD2 3.92Å; I28-Y123 HydrophobicContact CD1-CE2 4.28Å; I28-Y123 HydrophobicContact CD1-CG 4.12Å; I28-Y123 HydrophobicContact CG1-CD1 3.95Å; I28-Y123 HydrophobicContact CG1-CD2 3.94Å; I28-Y123 HydrophobicContact CG1-CG 3.6Å
29K98.4Very high98.4Very high154 Ų15435.7 Ų35.767%0.6719%0.189SC*.THydrogen-bonded Turntrans-51.2133.8-180-175.3169-174.7177.50111.8F31 E114K29-F31 PolarHBondContact O-N 2.96Å; K29-E114 HydrophobicContact CB-CG 4.46Å; K29-E114 HydrophobicContact CG-CG 3.88Å
30G98.1Very high98.4Very high32 Ų3236 Ų3633%0.3319%0.193SC..THydrogen-bonded Turntrans74.8-8.6-176.500000115.2I28 S88 Q90 E114I28-G30 PolarHBondContact O-N 3.37Å; G30-S88 PolarHBondContact O-OG 2.91Å; G30-Q90 PolarHBondContact O-NE2 2.93Å; G30-E114 VanDerWaalsContact CA-OE1 3.3Å; G30-E114 WeakPolarHBondContact CA-OE1 3.39Å; G30-E114 PolarHBondContact N-OE1 3.33Å
31F98.7Very high98.3Very high51 Ų5133.6 Ų33.622%0.22419%0.189CC..THydrogen-bonded Turntrans-113.1-83.8-176.6-177-140.4000112.1I28 K29 Y87 Q90 L93I28-F31 HydrophobicContact CB-CB 4.02Å; I28-F31 HydrophobicContact CB-CD1 4.11Å; I28-F31 HydrophobicContact CD1-CD1 3.97Å; I28-F31 HydrophobicContact CD1-CE1 4.5Å; I28-F31 HydrophobicContact CG2-CB 3.74Å; I28-F31 HydrophobicContact CG2-CD1 4.11Å; I28-F31 HydrophobicContact CG2-CG 4.41Å; I28-F31 WeakPolarHBondContact O-CA 3.46Å; I28-F31 WeakPolarHBondContact O-CB 3.32Å; I28-F31 PolarHBondContact O-N 3.35Å; K29-F31 PolarHBondContact O-N 2.96Å; F31-Y87 PolarHBondContact O-N 2.9Å; F31-Q90 HydrophobicContact CD2-CG 3.82Å; F31-Q90 VanDerWaalsContact CD2-OE1 3.27Å; F31-Q90 HydrophobicContact CE2-CB 4.47Å; F31-Q90 HydrophobicContact CE2-CG 4.07Å; F31-L93 HydrophobicContact CE2-CD1 3.92Å; F31-L93 HydrophobicContact CE2-CD2 4.2Å; F31-L93 HydrophobicContact CE2-CG 4.32Å; F31-L93 HydrophobicContact CZ-CD1 4.29Å; F31-L93 HydrophobicContact CZ-CD2 4.05Å
32I98.7Very high98.2Very high4 Ų432.8 Ų32.82%0.02118%0.181CC..EExtended strand (participates in β ladder)trans-150.4157.1-174.163.3100.8000111.6I28 Q34 F84 I85 T86 L93I28-I32 PolarHBondContact N-O 3.11Å; I28-I32 PolarHBondContact O-N 3.49Å; I28-I32 VanDerWaalsContact O-N 3.16Å; I32-Q34 HydrophobicContact CD1-CB 3.75Å; I32-F84 HydrophobicContact CB-CB 4.31Å; I32-F84 HydrophobicContact CB-CD2 4.06Å; I32-F84 HydrophobicContact CB-CG 4.46Å; I32-F84 HydrophobicContact CD1-CB 4.07Å; I32-F84 HydrophobicContact CG2-CD2 3.61Å; I32-F84 HydrophobicContact CG2-CE2 4Å; I32-F84 HydrophobicContact CG2-CG 4.41Å; I32-I85 CarbonylContact C-O 3.46Å; I32-I85 VanDerWaalsContact CA-O 3.27Å; I32-I85 WeakPolarHBondContact CA-O 3.3Å; I32-T86 HydrophobicContact CG2-CG2 4.23Å; I32-L93 HydrophobicContact CG2-CD1 4.29Å
33V98.8Very high98.1Very high0 Ų040.8 Ų40.80%022%0.215CC..EExtended strand (participates in β ladder)trans-119.6131.9161.564.40000110F24 N27 F84 I85 Y87 L110 L113F24-V33 HydrophobicContact CB-CG2 3.91Å; F24-V33 HydrophobicContact CD1-CG2 3.56Å; F24-V33 HydrophobicContact CE1-CG2 4.39Å; F24-V33 HydrophobicContact CG-CG2 3.99Å; N27-V33 HydrophobicContact CB-CG2 4.07Å; V33-F84 CarbonylContact O-C 3.57Å; V33-F84 WeakPolarHBondContact O-CA 3.5Å; V33-F84 VanDerWaalsContact O-CB 3.29Å; V33-F84 WeakPolarHBondContact O-CB 3.48Å; V33-I85 HydrophobicContact CG1-CB 4.01Å; V33-I85 PolarHBondContact N-O 3.24Å; V33-I85 PolarHBondContact O-N 3.4Å; V33-Y87 HydrophobicContact CB-CE1 4.43Å; V33-Y87 HydrophobicContact CB-CE2 3.93Å; V33-Y87 VanDerWaalsContact CB-OH 3.26Å; V33-Y87 WeakPolarHBondContact CB-OH 3.24Å; V33-Y87 HydrophobicContact CG1-CE1 4.1Å; V33-Y87 HydrophobicContact CG1-CE2 4.44Å; V33-L110 HydrophobicContact CG1-CD1 4.27Å; V33-L113 HydrophobicContact CG1-CD1 4.47Å
34Q98.8Very high97.9Very high24 Ų2444 Ų4411%0.11223%0.232CC..EExtended strand (participates in β ladder)trans-121.2138.7-169.7-175.3179-14.600111.5F24 H25 R26 I32 F83 F84F24-Q34 CarbonylContact C-O 3.59Å; F24-Q34 WeakPolarHBondContact CA-O 3.46Å; H25-Q34 PolarHBondContact N-O 3.38Å; H25-Q34 VanDerWaalsContact N-O 3.11Å; R26-Q34 HydrophobicContact CB-CB 4.21Å; R26-Q34 PolarHBondContact O-N 2.91Å; I32-Q34 HydrophobicContact CD1-CB 3.75Å; Q34-F83 WeakPolarHBondContact CA-O 3.45Å; Q34-F84 HydrophobicContact CB-CB 4.09Å; Q34-F84 HydrophobicContact CG-CB 4.36Å
35T98.8Very high97.8Very high0 Ų043.1 Ų43.10%023%0.231CC..EExtended strand (participates in β ladder)trans-149.9-165.9-178.6-170.10000110.7I23 F24 Q82 F83 I131I23-T35 WeakPolarHBondContact O-CB 3.41Å; I23-T35 PolarHBondContact O-OG1 3.31Å; F24-T35 HydrophobicContact CD1-CG2 3.86Å; F24-T35 HydrophobicContact CE1-CG2 3.66Å; F24-T35 HydrophobicContact CZ-CG2 4.43Å; T35-Q82 VanDerWaalsContact O-CA 3.27Å; T35-Q82 WeakPolarHBondContact O-CA 3.29Å; T35-Q82 WeakPolarHBondContact O-CB 3.26Å; T35-F83 HydrophobicContact CG2-CD1 4.25Å; T35-F83 HydrophobicContact CG2-CD2 4.19Å; T35-F83 HydrophobicContact CG2-CE1 3.67Å; T35-F83 HydrophobicContact CG2-CE2 3.59Å; T35-F83 HydrophobicContact CG2-CG 4.49Å; T35-F83 HydrophobicContact CG2-CZ 3.3Å; T35-F83 PolarHBondContact N-O 2.81Å; T35-F83 PolarHBondContact O-N 2.89Å; T35-F83 VanDerWaalsContact O-N 3.11Å; T35-I131 HydrophobicContact CG2-CD1 4.01Å
36G98.5Very high97.8Very high0 Ų047.7 Ų47.70%025%0.252CS..  trans89.314.1174.300000114.9S81G36-S81 CarbonylContact O-C 3.57Å; G36-S81 WeakPolarHBondContact O-CB 3.39Å; G36-S81 PolarHBondContact O-OG 3.44Å
37D98.4Very high97.7Very high0 Ų043.6 Ų43.60%024%0.237CC..  trans-104.3109.4168.2-178.7-6.2000109.6T39 G40 T41 G42 K43 N44 Q82D37-T39 PolarHBondContact O-N 2.98Å; D37-T39 VanDerWaalsContact O-N 3.16Å; D37-T39 WeakPolarHBondContact OD1-CB 3.31Å; D37-T39 PolarHBondContact OD1-N 3.4Å; D37-T39 PolarHBondContact OD1-OG1 3.16Å; D37-T39 PolarHBondContact OD2-OG1 3.13Å; D37-G40 PolarHBondContact O-N 2.94Å; D37-T41 PolarHBondContact OD2-N 2.85Å; D37-T41 PolarHBondContact OD2-OG1 2.73Å; D37-T41 VanDerWaalsContact OD2-OG1 3.1Å; D37-G42 WeakPolarHBondContact OD2-CA 3.16Å; D37-G42 PolarHBondContact OD2-N 3.2Å; D37-K43 PolarHBondContact OD2-N 3.11Å; D37-K43 VanDerWaalsContact OD2-N 3.11Å; D37-N44 WeakPolarHBondContact OD1-CB 3.41Å; D37-N44 PolarHBondContact OD2-N 3.02Å; D37-Q82 HydrophobicContact CB-CG 4Å
38P97.9Very high97.7Very high65 Ų6546.5 Ų46.542%0.42225%0.252SS..THydrogen-bonded Turntrans-61.9-20.8178.4-24.134.1000114.7Y18 C22 G40Y18-P38 HydrophobicContact CD1-CG 3.95Å; Y18-P38 HydrophobicContact CE1-CG 3.29Å; Y18-P38 HydrophobicContact CE2-CG 4.07Å; C22-P38 VanDerWaalsContact SG-CA 3.54Å; P38-G40 VanDerWaalsContact C-N 3.32Å
39T97.3Very high97.6Very high78 Ų7849.9 Ų49.948%0.47926%0.263SS..THydrogen-bonded Turntrans-82.6-13.5175.7720000112.4D37 T41 N44D37-T39 PolarHBondContact O-N 2.98Å; D37-T39 VanDerWaalsContact O-N 3.16Å; D37-T39 WeakPolarHBondContact OD1-CB 3.31Å; D37-T39 PolarHBondContact OD1-N 3.4Å; D37-T39 PolarHBondContact OD1-OG1 3.16Å; D37-T39 PolarHBondContact OD2-OG1 3.13Å; T39-T41 PolarHBondContact O-N 2.8Å; T39-T41 VanDerWaalsContact O-N 3.13Å; T39-T41 PolarHBondContact OG1-N 3.48Å; T39-T41 PolarHBondContact OG1-OG1 3.48Å; T39-N44 HydrophobicContact CG2-CB 3.79Å; T39-N44 PolarHBondContact OG1-ND2 3.33Å
40G97.3Very high97.5Very high8 Ų850.6 Ų50.68%0.08227%0.266CS..SBendtrans667.3-176.100000115.2D37 P38 R124D37-G40 PolarHBondContact O-N 2.94Å; P38-G40 VanDerWaalsContact C-N 3.32Å; G40-R124 PolarHBondContact O-NH1 2.83Å
41T96.6Very high97.4Very high78 Ų7855.8 Ų55.848%0.47928%0.28SS..SBendtrans-83.6-18.9-17764.20000113.7D37 T39 K43 N44D37-T41 PolarHBondContact OD2-N 2.85Å; D37-T41 PolarHBondContact OD2-OG1 2.73Å; D37-T41 VanDerWaalsContact OD2-OG1 3.1Å; T39-T41 PolarHBondContact O-N 2.8Å; T39-T41 VanDerWaalsContact O-N 3.13Å; T39-T41 PolarHBondContact OG1-N 3.48Å; T39-T41 PolarHBondContact OG1-OG1 3.48Å; T41-K43 PolarHBondContact O-N 3.09Å; T41-K43 PolarHBondContact OG1-N 3.02Å; T41-N44 PolarHBondContact OG1-ND2 3.46Å; T41-N44 VanDerWaalsContact OG1-ND2 3.12Å
42G96.3Very high97.3Very high24 Ų2458.7 Ų58.725%0.24729%0.289CS..SBendtrans782-171.100000113.9H25 D37 Q82H25-G42 WeakPolarHBondContact CD2-CA 3.15Å; H25-G42 WeakPolarHBondContact NE2-CA 3.46Å; D37-G42 WeakPolarHBondContact OD2-CA 3.16Å; D37-G42 PolarHBondContact OD2-N 3.2Å; G42-Q82 VanDerWaalsContact C-NE2 3.27Å; G42-Q82 PolarHBondContact O-NE2 3.01Å
43K95.5Very high97.2Very high171 Ų17159.3 Ų59.374%0.74329%0.292SS*.SBendtrans-109.9-15.2-175.7-62.2-178.3-177.8178.50113.5D37 T41D37-K43 PolarHBondContact OD2-N 3.11Å; D37-K43 VanDerWaalsContact OD2-N 3.11Å; T41-K43 PolarHBondContact O-N 3.09Å; T41-K43 PolarHBondContact OG1-N 3.02Å
44N95.8Very high97.1Very high77 Ų7764.5 Ų64.541%0.41231%0.314SS..  trans-112.2-167.2-174.6-62.1-64.4000111.4D37 T39 T41 Q82D37-N44 WeakPolarHBondContact OD1-CB 3.41Å; D37-N44 PolarHBondContact OD2-N 3.02Å; T39-N44 HydrophobicContact CG2-CB 3.79Å; T39-N44 PolarHBondContact OG1-ND2 3.33Å; T41-N44 PolarHBondContact OG1-ND2 3.46Å; T41-N44 VanDerWaalsContact OG1-ND2 3.12Å; N44-Q82 PolarHBondContact O-NE2 2.97Å
45G96.3Very high97Very high7 Ų764.3 Ų64.37%0.07231%0.314CS..  trans110.8133.2-174.600000112.2R52 S81G45-R52 PolarHBondContact O-NH2 3.34Å; G45-S81 WeakPolarHBondContact CA-OG 3.27Å
46Q97Very high96.9Very high110 Ų11065.6 Ų65.651%0.51432%0.32SS..  trans-129.5144.1-174.9-64.3-175.36.700110Y18 S81Y18-Q46 PolarHBondContact OH-N 3.22Å; Q46-S81 PolarHBondContact N-OG 2.82Å; Q46-S81 WeakPolarHBondContact O-CB 3.38Å
47S98Very high96.7Very high3 Ų369.3 Ų69.32%0.02134%0.336CS..  trans-65.4167.3170.273.50000111.1N9 W49 K50 K51N9-S47 WeakPolarHBondContact OD1-CA 3.24Å; N9-S47 WeakPolarHBondContact OD1-CB 3.4Å; S47-W49 PolarHBondContact O-N 2.88Å; S47-W49 VanDerWaalsContact O-N 3.14Å; S47-W49 PolarHBondContact OG-N 2.68Å; S47-K50 PolarHBondContact O-N 2.73Å; S47-K50 PolarHBondContact OG-N 2.75Å; S47-K51 WeakPolarHBondContact CB-O 3.33Å; S47-K51 PolarHBondContact OG-N 3.45Å; S47-K51 PolarHBondContact OG-O 2.77Å
48I97.2Very high96.5Very high64 Ų6472.7 Ų72.733%0.32835%0.352SS..THydrogen-bonded Turntrans-56.6-29.6171.9-167.568000112.4N9 A12 L13 K50N9-I48 PolarHBondContact OD1-N 2.94Å; A12-I48 HydrophobicContact CB-CB 4.04Å; A12-I48 HydrophobicContact CB-CD1 3.98Å; A12-I48 HydrophobicContact CB-CG1 3.69Å; A12-I48 HydrophobicContact CB-CG2 4.23Å; L13-I48 HydrophobicContact CD2-CB 4.24Å; L13-I48 HydrophobicContact CD2-CD1 4.18Å; L13-I48 HydrophobicContact CG-CB 4.42Å; I48-K50 VanDerWaalsContact C-N 3.27Å; I48-K50 PolarHBondContact O-N 2.82Å
49W96.7Very high96.3Very high97 Ų9775.5 Ų75.537%0.36736%0.364SS..THydrogen-bonded Turntrans-85.25.1178.3-51.6-70.5000113.7P5 Q8 N9 S47 K51 F53P5-W49 HydrophobicContact CB-CH2 4.27Å; P5-W49 WeakPolarHBondContact O-CH2 3.48Å; Q8-W49 HydrophobicContact CG-CZ2 4.44Å; N9-W49 HydrophobicContact CB-CH2 3.91Å; N9-W49 HydrophobicContact CB-CZ3 3.74Å; S47-W49 PolarHBondContact O-N 2.88Å; S47-W49 VanDerWaalsContact O-N 3.14Å; S47-W49 PolarHBondContact OG-N 2.68Å; W49-K51 HydrophobicContact CB-CG 4.06Å; W49-K51 PolarHBondContact O-N 2.73Å; W49-K51 VanDerWaalsContact O-N 3.07Å; W49-F53 HydrophobicContact CE3-CB 4.37Å; W49-F53 HydrophobicContact CE3-CD1 4.17Å; W49-F53 HydrophobicContact CE3-CG 4.29Å; W49-F53 HydrophobicContact CZ3-CB 4.28Å; W49-F53 AromaticContact CZ3-CD1 3.95Å; W49-F53 HydrophobicContact CZ3-CD1 3.95Å; W49-F53 HydrophobicContact CZ3-CD2 4.2Å; W49-F53 HydrophobicContact CZ3-CE1 4.29Å; W49-F53 AromaticContact CZ3-CG 3.89Å; W49-F53 HydrophobicContact CZ3-CG 3.89Å
50K96.2Very high96.2Very high169 Ų16976.7 Ų76.774%0.73538%0.375SS*.SBendtrans55.524.3-179-55.2-177.9-178.9179.40114.2S47 I48S47-K50 PolarHBondContact O-N 2.73Å; S47-K50 PolarHBondContact OG-N 2.75Å; I48-K50 VanDerWaalsContact C-N 3.27Å; I48-K50 PolarHBondContact O-N 2.82Å
51K96.4Very high96.2Very high142 Ų14279.5 Ų79.562%0.61739%0.388SS*.SBendtrans-143.3158.5176.565-178.1-179.4-179.60110.6S47 W49S47-K51 WeakPolarHBondContact CB-O 3.33Å; S47-K51 PolarHBondContact OG-N 3.45Å; S47-K51 PolarHBondContact OG-O 2.77Å; W49-K51 HydrophobicContact CB-CG 4.06Å; W49-K51 PolarHBondContact O-N 2.73Å; W49-K51 VanDerWaalsContact O-N 3.07Å
52R96.7Very high96.2Very high111 Ų11179.1 Ų79.142%0.41938%0.378SS..  trans-65.7150.1171.5-59.4-54.6-177.7167.5-11.3110.5G45 S78 N79G45-R52 PolarHBondContact O-NH2 3.34Å; R52-S78 WeakPolarHBondContact CD-O 3.36Å; R52-S78 PolarHBondContact NH1-O 2.99Å; R52-N79 WeakPolarHBondContact CA-O 3.24Å; R52-N79 WeakPolarHBondContact CD-O 3.47Å
53F96.7Very high96.3Very high18 Ų1878 Ų788%0.07937%0.366CS..BIsolated β-bridgetrans-136.3160.1-179.168.7-86.2000112.1P5 N6 N9 W49 M71 D77 N79 G80P5-F53 HydrophobicContact CB-CD2 4.15Å; P5-F53 HydrophobicContact CB-CE2 4.39Å; N6-F53 HydrophobicContact CB-CE2 4.4Å; N6-F53 VanDerWaalsContact OD1-CE2 3.28Å; N6-F53 WeakPolarHBondContact OD1-CE2 3.32Å; N9-F53 HydrophobicContact CB-CE1 4.11Å; N9-F53 HydrophobicContact CB-CZ 3.88Å; W49-F53 HydrophobicContact CE3-CB 4.37Å; W49-F53 HydrophobicContact CE3-CD1 4.17Å; W49-F53 HydrophobicContact CE3-CG 4.29Å; W49-F53 HydrophobicContact CZ3-CB 4.28Å; W49-F53 AromaticContact CZ3-CD1 3.95Å; W49-F53 HydrophobicContact CZ3-CD1 3.95Å; W49-F53 HydrophobicContact CZ3-CD2 4.2Å; W49-F53 HydrophobicContact CZ3-CE1 4.29Å; W49-F53 AromaticContact CZ3-CG 3.89Å; W49-F53 HydrophobicContact CZ3-CG 3.89Å; F53-M71 HydrophobicContact CZ-CE 4.16Å; F53-D77 CarbonylContact O-C 3.51Å; F53-D77 VanDerWaalsContact O-C 3.23Å; F53-N79 HydrophobicContact CD1-CB 3.92Å; F53-N79 VanDerWaalsContact CD1-O 3.28Å; F53-N79 WeakPolarHBondContact CD1-O 3.46Å; F53-N79 HydrophobicContact CD2-CB 3.95Å; F53-N79 HydrophobicContact CE1-CB 3.58Å; F53-N79 HydrophobicContact CE2-CB 3.61Å; F53-N79 HydrophobicContact CG-CB 4.11Å; F53-N79 HydrophobicContact CZ-CB 3.42Å; F53-N79 VanDerWaalsContact CZ-CB 3.42Å; F53-N79 PolarHBondContact N-O 3.25Å; F53-N79 WeakPolarHBondContact O-CB 3.34Å; F53-N79 PolarHBondContact O-N 3.11Å; F53-N79 VanDerWaalsContact O-N 3.16Å; F53-N79 PolarHBondContact O-ND2 3.23Å; F53-G80 WeakPolarHBondContact CE1-O 3.38Å
54K96.8Very high96.5Very high109 Ų10974.4 Ų74.447%0.47436%0.355SS..  trans-60.4154-170.865.5174.5-174.6169.90113.9P5 D77 N79P5-K54 HydrophobicContact CG-CG 4.49Å; K54-D77 WeakPolarHBondContact CA-OD1 3.2Å; K54-D77 WeakPolarHBondContact CB-OD1 3.23Å; K54-N79 PolarHBondContact O-ND2 3.14Å; K54-N79 VanDerWaalsContact O-ND2 3.12Å
55D96.8Very high96.5Very high20 Ų2072.1 Ų72.111%0.10735%0.347CS..  trans-68.6157.9165.4-71.6-50.4000111.7F57 P76 D77 N79 S98D55-F57 HydrophobicContact CB-CD1 4.49Å; D55-F57 HydrophobicContact CB-CD2 4.38Å; D55-F57 HydrophobicContact CB-CE1 3.86Å; D55-F57 HydrophobicContact CB-CE2 3.74Å; D55-F57 HydrophobicContact CB-CZ 3.45Å; D55-F57 VanDerWaalsContact CB-CZ 3.45Å; D55-P76 WeakPolarHBondContact OD2-CA 3.39Å; D55-D77 PolarHBondContact N-OD1 3.42Å; D55-D77 PolarHBondContact OD2-N 2.9Å; D55-N79 WeakPolarHBondContact CA-ND2 3.45Å; D55-N79 PolarHBondContact N-ND2 2.9Å; D55-N79 PolarHBondContact OD1-ND2 2.92Å; D55-S98 WeakPolarHBondContact CA-OG 3.5Å; D55-S98 PolarHBondContact OD1-OG 3.28Å
56E96Very high96.7Very high27 Ų2774.3 Ų74.313%0.12635%0.353CS..  trans-138.7100.2176.4-166.7-166.9155.900108.9F4 P5 N6 H58 S98F4-E56 WeakPolarHBondContact CA-OE2 3.42Å; F4-E56 WeakPolarHBondContact CD1-OE1 3.47Å; P5-E56 WeakPolarHBondContact CD-OE2 3.41Å; N6-E56 WeakPolarHBondContact ND2-CB 3.21Å; N6-E56 PolarHBondContact ND2-OE2 3.32Å; N6-E56 VanDerWaalsContact ND2-OE2 3.12Å; E56-H58 IonicContact OE1-CD2 3.54Å; E56-H58 IonicContact OE1-CE1 3.83Å; E56-H58 IonicContact OE1-NE2 3.98Å; E56-H58 PolarHBondContact OE1-NE2 3.04Å; E56-S98 PolarHBondContact N-OG 3.22Å
57F95.8Very high96.7Very high77 Ų7769.1 Ų69.134%0.33833%0.329SS..  trans-108.3139.2-178.4-56.1-42000111D55 M95D55-F57 HydrophobicContact CB-CD1 4.49Å; D55-F57 HydrophobicContact CB-CD2 4.38Å; D55-F57 HydrophobicContact CB-CE1 3.86Å; D55-F57 HydrophobicContact CB-CE2 3.74Å; D55-F57 HydrophobicContact CB-CZ 3.45Å; D55-F57 VanDerWaalsContact CB-CZ 3.45Å; F57-M95 HydrophobicContact CB-CE 3.74Å; F57-M95 HydrophobicContact CB-SD 3.82Å; F57-M95 HydrophobicContact CD2-CE 4.41Å; F57-M95 WeakPolarHBondContact CE2-O 3.21Å; F57-M95 HydrophobicContact CG-CE 4.34Å; F57-M95 HydrophobicContact CG-SD 4.31Å; F57-M95 WeakPolarHBondContact CZ-O 3.28Å
58H94.2Very high96.8Very high71 Ų7169.5 Ų69.533%0.32933%0.33SS..  trans-133.7138.9177.9-67.4-78000109.3E56 S60 L61 R62E56-H58 IonicContact OE1-CD2 3.54Å; E56-H58 IonicContact OE1-CE1 3.83Å; E56-H58 IonicContact OE1-NE2 3.98Å; E56-H58 PolarHBondContact OE1-NE2 3.04Å; H58-S60 PolarHBondContact O-N 3Å; H58-L61 HydrophobicContact CB-CB 4.24Å; H58-L61 HydrophobicContact CB-CD1 3.98Å; H58-L61 HydrophobicContact CB-CG 3.91Å; H58-L61 PolarHBondContact O-N 3.48Å; H58-L61 VanDerWaalsContact O-N 3.1Å; H58-R62 PolarHBondContact O-NH1 3.46Å
59D93.4Very high96.8Very high125 Ų12567.8 Ų67.867%0.66832%0.321SS*.THydrogen-bonded Turntrans-68-24.6-175.6-80.1-32.5000114.7R62D59-R62 VanDerWaalsContact CA-NH1 3.34Å; D59-R62 VanDerWaalsContact CA-NH2 3.33Å; D59-R62 PolarHBondContact O-NE 2.95Å; D59-R62 PolarHBondContact O-NH1 3.32Å; D59-R62 PolarHBondContact O-NH2 2.86Å; D59-R62 VanDerWaalsContact O-NH2 3.14Å; D59-R62 IonicContact OD1-CZ 3.86Å; D59-R62 IonicContact OD1-NH2 2.86Å; D59-R62 PolarHBondContact OD1-NH2 3.28Å
60S95.2Very high96.9Very high103 Ų10363.2 Ų63.272%0.7230%0.304SS*.THydrogen-bonded Turntrans-79.2-18.417557.20000113.5H58H58-S60 PolarHBondContact O-N 3Å
61L96.2Very high97Very high67 Ų6755.1 Ų55.135%0.35127%0.269SS..  trans-96.1117-178.1-60.1-177.2000109.6H58 I99H58-L61 HydrophobicContact CB-CB 4.24Å; H58-L61 HydrophobicContact CB-CD1 3.98Å; H58-L61 HydrophobicContact CB-CG 3.91Å; H58-L61 PolarHBondContact O-N 3.48Å; H58-L61 VanDerWaalsContact O-N 3.1Å; L61-I99 VanDerWaalsContact C-CD1 3.49Å; L61-I99 HydrophobicContact CB-CB 4.13Å; L61-I99 HydrophobicContact CB-CD1 3.99Å; L61-I99 HydrophobicContact CB-CG2 4.29Å; L61-I99 HydrophobicContact CD1-CB 4.37Å; L61-I99 HydrophobicContact CD1-CG2 4.38Å
62R97.9Very high97.1Very high69 Ų6948.9 Ų48.926%0.2624%0.244SC..  trans-139.3147.9-177.4-60.4-69.3-179.9-105.38109.8H58 D59 N64 D94 I99H58-R62 PolarHBondContact O-NH1 3.46Å; D59-R62 VanDerWaalsContact CA-NH1 3.34Å; D59-R62 VanDerWaalsContact CA-NH2 3.33Å; D59-R62 PolarHBondContact O-NE 2.95Å; D59-R62 PolarHBondContact O-NH1 3.32Å; D59-R62 PolarHBondContact O-NH2 2.86Å; D59-R62 VanDerWaalsContact O-NH2 3.14Å; D59-R62 IonicContact OD1-CZ 3.86Å; D59-R62 IonicContact OD1-NH2 2.86Å; D59-R62 PolarHBondContact OD1-NH2 3.28Å; R62-N64 HydrophobicContact CB-CB 4.15Å; R62-N64 PolarHBondContact O-N 2.63Å; R62-N64 PolarHBondContact O-OD1 2.97Å; R62-D94 WeakPolarHBondContact CA-OD1 3.25Å; R62-D94 VanDerWaalsContact CD-OD2 3.3Å; R62-D94 WeakPolarHBondContact CD-OD2 3.47Å; R62-I99 VanDerWaalsContact C-CD1 3.41Å
63H98.6Very high97.1Very high0 Ų044.6 Ų44.60%023%0.229CC..  trans-75.558.6170.9-57.586.3000109.5S70 F84 K89 Q90 L93 D94H63-S70 PolarHBondContact CD2-OG 2.63Å; H63-S70 PolarHBondContact NE2-OG 2.88Å; H63-F84 AromaticContact NE2-CZ 4Å; H63-K89 CarbonylContact O-C 3.23Å; H63-K89 WeakPolarHBondContact O-CA 3.28Å; H63-Q90 HydrophobicContact CB-CB 4.1Å; H63-Q90 WeakPolarHBondContact CB-O 3.36Å; H63-Q90 CarbonylContact O-C 3.5Å; H63-Q90 PolarHBondContact O-N 2.86Å; H63-L93 PolarHBondContact CE1-O 3.24Å; H63-D94 IonicContact CE1-OD1 3.97Å; H63-D94 IonicContact CG-OD1 3.7Å; H63-D94 PolarHBondContact N-OD1 2.76Å; H63-D94 IonicContact ND1-OD1 2.83Å; H63-D94 PolarHBondContact ND1-OD1 3.07Å
64N97.9Very high97Very high96 Ų9650.6 Ų50.651%0.51326%0.262SS..  trans-93.6-3.6-170.465.4-1.8000113.9R62R62-N64 HydrophobicContact CB-CB 4.15Å; R62-N64 PolarHBondContact O-N 2.63Å; R62-N64 PolarHBondContact O-OD1 2.97Å
65A97.9Very high96.9Very high30 Ų3046.7 Ų46.725%0.24825%0.253CS..SBendtrans-149.8171.6-174.300000111.9I68 T86 S88A65-I68 WeakPolarHBondContact O-CG1 3.38Å; A65-T86 PolarHBondContact O-OG1 2.71Å; A65-S88 VanDerWaalsContact O-O 3.12Å
66R98.6Very high96.9Very high53 Ų5351.2 Ų51.220%0.228%0.283CS..THydrogen-bonded Turntrans-66.6147.2164.9-176.2-179.4-174.878-6.7110.1Y87 W107 L110 D111 E114R66-Y87 WeakPolarHBondContact CB-O 3.48Å; R66-Y87 VanDerWaalsContact CG-O 3.24Å; R66-Y87 WeakPolarHBondContact CG-O 2.98Å; R66-Y87 VanDerWaalsContact NH1-CA 3.32Å; R66-Y87 PolarHBondContact NH1-O 3.01Å; R66-W107 HydrophobicContact CB-CZ3 4.37Å; R66-W107 HydrophobicContact CG-CE3 4.45Å; R66-W107 HydrophobicContact CG-CZ3 3.9Å; R66-L110 HydrophobicContact CG-CD2 3.97Å; R66-L110 PolarHBondContact NH2-O 3.45Å; R66-D111 IonicContact CZ-OD1 2.73Å; R66-D111 IonicContact NE-OD1 3.49Å; R66-D111 IonicContact NH2-OD1 2.95Å; R66-D111 PolarHBondContact NH2-OD1 3.21Å; R66-E114 IonicContact CZ-OE2 2.88Å; R66-E114 VanDerWaalsContact CZ-OE2 3.23Å; R66-E114 IonicContact NH1-OE2 3.48Å; R66-E114 PolarHBondContact NH1-OE2 2.88Å; R66-E114 IonicContact NH2-OE2 2.68Å; R66-E114 PolarHBondContact NH2-OE2 3.18Å
67G98.6Very high96.9Very high0 Ų054.3 Ų54.30%030%0.301CS..THydrogen-bonded Turntrans82.315.8173.400000114.7T86 K102 V103G67-T86 PolarHBondContact N-O 3.11Å; G67-T86 PolarHBondContact N-OG1 3.43Å; G67-K102 CarbonylContact O-C 3.5Å; G67-K102 VanDerWaalsContact O-CA 3.28Å; G67-K102 WeakPolarHBondContact O-CA 3.21Å; G67-V103 PolarHBondContact O-N 3.03Å
68I98.7Very high97Very high11 Ų1151.5 Ų51.56%0.05629%0.291CS..EExtended strand (participates in β ladder)trans-77.1129.1175.3-57.1-64.6000108.8A65 I85 T86 I99 K102A65-I68 WeakPolarHBondContact O-CG1 3.38Å; I68-I85 WeakPolarHBondContact O-CA 3.35Å; I68-T86 HydrophobicContact CB-CG2 4.19Å; I68-T86 WeakPolarHBondContact CB-OG1 3.36Å; I68-T86 PolarHBondContact N-OG1 2.82Å; I68-T86 PolarHBondContact O-N 3.1Å; I68-I99 HydrophobicContact CG2-CB 4.44Å; I68-I99 HydrophobicContact CG2-CD1 4.02Å; I68-I99 HydrophobicContact CG2-CG1 3.83Å; I68-I99 HydrophobicContact CG2-CG2 3.78Å; I68-K102 HydrophobicContact CD1-CD 4.23Å; I68-K102 HydrophobicContact CD1-CG 4.17Å
69M98.6Very high97.2Very high29 Ų2948.1 Ų48.114%0.14328%0.275CS..EExtended strand (participates in β ladder)trans-101.9126.7179.5-58.5178.462.200110.9F10 F83 F84 I85 F100 G101F10-M69 HydrophobicContact CE2-CE 4.48Å; F10-M69 HydrophobicContact CZ-CE 4.21Å; M69-F83 HydrophobicContact CE-CD2 4.22Å; M69-F83 HydrophobicContact CE-CE2 4.08Å; M69-F84 WeakPolarHBondContact CA-O 3.45Å; M69-I85 HydrophobicContact CG-CG1 4.22Å; M69-F100 HydrophobicContact CB-CE1 4.47Å; M69-F100 HydrophobicContact CB-CZ 4.29Å; M69-F100 HydrophobicContact CE-CE2 4.11Å; M69-F100 HydrophobicContact CE-CZ 4.14Å; M69-F100 PolarHBondContact O-N 3.36Å; M69-G101 WeakPolarHBondContact CB-O 3.37Å; M69-G101 PolarHBondContact N-O 3.12Å; M69-G101 PolarHBondContact O-N 3.47Å
70S98.6Very high97.4Very high0 Ų042.2 Ų42.20%024%0.244CC..EExtended strand (participates in β ladder)trans-141.5150.2-174.9-58.80000112.4H63 F83 F84 S98 I99H63-S70 PolarHBondContact CD2-OG 2.63Å; H63-S70 PolarHBondContact NE2-OG 2.88Å; S70-F83 CarbonylContact O-C 3.54Å; S70-F83 VanDerWaalsContact O-CA 3.24Å; S70-F83 WeakPolarHBondContact O-CA 3.48Å; S70-F83 WeakPolarHBondContact O-CB 3.42Å; S70-F84 VanDerWaalsContact CB-CZ 3.41Å; S70-F84 PolarHBondContact N-O 3.03Å; S70-F84 WeakPolarHBondContact O-CD1 3.19Å; S70-F84 PolarHBondContact O-N 2.8Å; S70-S98 CarbonylContact C-O 3.51Å; S70-S98 VanDerWaalsContact CA-O 3.23Å; S70-S98 WeakPolarHBondContact CA-O 3.08Å; S70-I99 VanDerWaalsContact OG-CG1 3.27Å; S70-I99 WeakPolarHBondContact OG-CG1 3.17Å
71M98.4Very high97.5Very high0 Ų037.3 Ų37.30%021%0.21CC..EExtended strand (participates in β ladder)trans-70.2135.3175.6-66-54.3-64.800110.6N6 F53 N79 G80 Q82 F83 F84 Y97 S98 F100N6-M71 HydrophobicContact CB-CG 4.22Å; N6-M71 WeakPolarHBondContact OD1-CG 3.23Å; F53-M71 HydrophobicContact CZ-CE 4.16Å; M71-N79 HydrophobicContact CB-CB 4.44Å; M71-N79 WeakPolarHBondContact CB-OD1 3.27Å; M71-N79 HydrophobicContact CE-CB 4.46Å; M71-G80 WeakPolarHBondContact CE-O 3.28Å; M71-Q82 WeakPolarHBondContact CE-O 3.46Å; M71-F83 HydrophobicContact SD-CB 4.37Å; M71-F84 WeakPolarHBondContact O-CE1 3.47Å; M71-Y97 VanDerWaalsContact O-CD1 3.29Å; M71-Y97 WeakPolarHBondContact O-CD1 3.38Å; M71-S98 PolarHBondContact N-O 3.39Å; M71-F100 HydrophobicContact CG-CD1 3.85Å; M71-F100 HydrophobicContact CG-CE1 3.99Å; M71-F100 HydrophobicContact SD-CD1 3.81Å; M71-F100 HydrophobicContact SD-CE1 3.45Å; M71-F100 WeakPolarHBondContact SD-CE1 3.06Å; M71-F100 HydrophobicContact SD-CZ 4.1Å
72A98.4Very high97.7Very high11 Ų1135.1 Ų35.19%0.09120%0.197CC..  trans-82.9141.2166.300000109.6Q82 F84A72-Q82 HydrophobicContact CB-CB 3.87Å; A72-Q82 PolarHBondContact N-O 2.96Å; A72-F84 HydrophobicContact CB-CD1 4.17Å
73N96.8Very high97.7Very high21 Ų2132.2 Ų32.211%0.11219%0.187CC..  trans-143167.4-178.67037.3000111G75 S78 K96 Y97N73-G75 PolarHBondContact OD1-N 3.42Å; N73-S78 WeakPolarHBondContact CB-OG 3.49Å; N73-K96 PolarHBondContact ND2-O 3.22Å; N73-Y97 WeakPolarHBondContact OD1-CE1 3.41Å
74N94.2Very high97.7Very high143 Ų14332.7 Ų32.777%0.76519%0.189SC*.SBendtrans-111.135.6175.9-69.8-36.4000110.9S78N74-S78 PolarHBondContact N-OG 3.03Å
75G95.1Very high97.8Very high28 Ų2829 Ų2929%0.28917%0.169SC..SBendtrans117.8178.4-171.800000112.8N73 S78N73-G75 PolarHBondContact OD1-N 3.42Å; G75-S78 PolarHBondContact N-OG 2.88Å; G75-S78 WeakPolarHBondContact O-CB 3.12Å; G75-S78 PolarHBondContact O-N 3.38Å; G75-S78 PolarHBondContact O-OG 2.95Å
76P96.6Very high97.8Very high114 Ų11427.6 Ų27.674%0.7416%0.157SC*.THydrogen-bonded Turntrans-53.7139.9-175.1-26.234.9000113D55 S78D55-P76 WeakPolarHBondContact OD2-CA 3.39Å; P76-S78 PolarHBondContact O-N 3.02Å; P76-S78 VanDerWaalsContact O-N 3.16Å
77D96.2Very high97.8Very high92 Ų9225.4 Ų25.449%0.49215%0.149SC..THydrogen-bonded Turntrans5630.5173.7-61.1-36.4000115F53 K54 D55F53-D77 CarbonylContact O-C 3.51Å; F53-D77 VanDerWaalsContact O-C 3.23Å; K54-D77 WeakPolarHBondContact CA-OD1 3.2Å; K54-D77 WeakPolarHBondContact CB-OD1 3.23Å; D55-D77 PolarHBondContact N-OD1 3.42Å; D55-D77 PolarHBondContact OD2-N 2.9Å
78S97.1Very high97.8Very high19 Ų1927.4 Ų27.413%0.13316%0.163CC..  trans-112.925.5-176.372.80000114.5R52 N73 N74 G75 P76R52-S78 WeakPolarHBondContact CD-O 3.36Å; R52-S78 PolarHBondContact NH1-O 2.99Å; N73-S78 WeakPolarHBondContact CB-OG 3.49Å; N74-S78 PolarHBondContact N-OG 3.03Å; G75-S78 PolarHBondContact N-OG 2.88Å; G75-S78 WeakPolarHBondContact O-CB 3.12Å; G75-S78 PolarHBondContact O-N 3.38Å; G75-S78 PolarHBondContact O-OG 2.95Å; P76-S78 PolarHBondContact O-N 3.02Å; P76-S78 VanDerWaalsContact O-N 3.16Å
79N97.9Very high97.8Very high0 Ų033.2 Ų33.20%019%0.188CC..BIsolated β-bridgetrans-64145.1180-61.3-58.6000111.6R52 F53 K54 D55 M71R52-N79 WeakPolarHBondContact CA-O 3.24Å; R52-N79 WeakPolarHBondContact CD-O 3.47Å; F53-N79 HydrophobicContact CD1-CB 3.92Å; F53-N79 VanDerWaalsContact CD1-O 3.28Å; F53-N79 WeakPolarHBondContact CD1-O 3.46Å; F53-N79 HydrophobicContact CD2-CB 3.95Å; F53-N79 HydrophobicContact CE1-CB 3.58Å; F53-N79 HydrophobicContact CE2-CB 3.61Å; F53-N79 HydrophobicContact CG-CB 4.11Å; F53-N79 HydrophobicContact CZ-CB 3.42Å; F53-N79 VanDerWaalsContact CZ-CB 3.42Å; F53-N79 PolarHBondContact N-O 3.25Å; F53-N79 WeakPolarHBondContact O-CB 3.34Å; F53-N79 PolarHBondContact O-N 3.11Å; F53-N79 VanDerWaalsContact O-N 3.16Å; F53-N79 PolarHBondContact O-ND2 3.23Å; K54-N79 PolarHBondContact O-ND2 3.14Å; K54-N79 VanDerWaalsContact O-ND2 3.12Å; D55-N79 WeakPolarHBondContact CA-ND2 3.45Å; D55-N79 PolarHBondContact N-ND2 2.9Å; D55-N79 PolarHBondContact OD1-ND2 2.92Å; M71-N79 HydrophobicContact CB-CB 4.44Å; M71-N79 WeakPolarHBondContact CB-OD1 3.27Å; M71-N79 HydrophobicContact CE-CB 4.46Å
80G97.9Very high97.8Very high1 Ų133 Ų331%0.0119%0.186CC..  trans-137.9-120.3-179.200000111.1N9 F53 M71N9-G80 PolarHBondContact ND2-O 3.14Å; F53-G80 WeakPolarHBondContact CE1-O 3.38Å; M71-G80 WeakPolarHBondContact CE-O 3.28Å
81S98.5Very high97.7Very high0 Ų036.5 Ų36.50%021%0.208CC..SBendtrans-108.2-19.2174.657.80000113.9Y18 Y19 G36 G45 Q46Y18-S81 WeakPolarHBondContact CE1-OG 3.47Å; Y19-S81 VanDerWaalsContact CE1-O 3.3Å; Y19-S81 WeakPolarHBondContact CE1-O 3.26Å; Y19-S81 PolarHBondContact OH-O 3.49Å; G36-S81 CarbonylContact O-C 3.57Å; G36-S81 WeakPolarHBondContact O-CB 3.39Å; G36-S81 PolarHBondContact O-OG 3.44Å; G45-S81 WeakPolarHBondContact CA-OG 3.27Å; Q46-S81 PolarHBondContact N-OG 2.82Å; Q46-S81 WeakPolarHBondContact O-CB 3.38Å
82Q98.8Very high97.7Very high20 Ų2042.1 Ų42.19%0.09324%0.236CC..  trans-70.8139.1-176.9-68.2-166.938.500111.2H25 T35 D37 G42 N44 M71 A72H25-Q82 PolarHBondContact CE1-OE1 3.43Å; H25-Q82 PolarHBondContact NE2-OE1 2.97Å; T35-Q82 VanDerWaalsContact O-CA 3.27Å; T35-Q82 WeakPolarHBondContact O-CA 3.29Å; T35-Q82 WeakPolarHBondContact O-CB 3.26Å; D37-Q82 HydrophobicContact CB-CG 4Å; G42-Q82 VanDerWaalsContact C-NE2 3.27Å; G42-Q82 PolarHBondContact O-NE2 3.01Å; N44-Q82 PolarHBondContact O-NE2 2.97Å; M71-Q82 WeakPolarHBondContact CE-O 3.46Å; A72-Q82 HydrophobicContact CB-CB 3.87Å; A72-Q82 PolarHBondContact N-O 2.96Å
83F98.8Very high97.7Very high9 Ų942.2 Ų42.24%0.03924%0.235CC..EExtended strand (participates in β ladder)trans-143.7164.817767.7-88.7000110.1F10 Y19 Q34 T35 M69 S70 M71 F100 I131F10-F83 HydrophobicContact CD2-CD1 4.42Å; F10-F83 HydrophobicContact CD2-CE1 4.46Å; F10-F83 HydrophobicContact CE2-CD1 4.17Å; F10-F83 AromaticContact CE2-CE1 3.82Å; F10-F83 HydrophobicContact CE2-CE1 3.82Å; F10-F83 HydrophobicContact CE2-CZ 4.04Å; Y19-F83 HydrophobicContact CD1-CE1 4.3Å; Y19-F83 HydrophobicContact CE1-CD1 4.27Å; Y19-F83 AromaticContact CE1-CE1 3.97Å; Y19-F83 HydrophobicContact CE1-CE1 3.97Å; Q34-F83 WeakPolarHBondContact CA-O 3.45Å; T35-F83 HydrophobicContact CG2-CD1 4.25Å; T35-F83 HydrophobicContact CG2-CD2 4.19Å; T35-F83 HydrophobicContact CG2-CE1 3.67Å; T35-F83 HydrophobicContact CG2-CE2 3.59Å; T35-F83 HydrophobicContact CG2-CG 4.49Å; T35-F83 HydrophobicContact CG2-CZ 3.3Å; T35-F83 PolarHBondContact N-O 2.81Å; T35-F83 PolarHBondContact O-N 2.89Å; T35-F83 VanDerWaalsContact O-N 3.11Å; M69-F83 HydrophobicContact CE-CD2 4.22Å; M69-F83 HydrophobicContact CE-CE2 4.08Å; S70-F83 CarbonylContact O-C 3.54Å; S70-F83 VanDerWaalsContact O-CA 3.24Å; S70-F83 WeakPolarHBondContact O-CA 3.48Å; S70-F83 WeakPolarHBondContact O-CB 3.42Å; M71-F83 HydrophobicContact SD-CB 4.37Å; F83-F100 HydrophobicContact CB-CE1 3.92Å; F83-F100 HydrophobicContact CB-CZ 3.91Å; F83-F100 HydrophobicContact CD2-CZ 4.47Å; F83-F100 HydrophobicContact CG-CZ 4.2Å; F83-I131 HydrophobicContact CZ-CD1 4.45Å
84F98.8Very high97.7Very high9 Ų942.5 Ų42.54%0.03924%0.236CC..EExtended strand (participates in β ladder)trans-136.5159.1176.162.8-93.6000111.9I32 V33 Q34 H63 M69 S70 M71 A72 T86 L93 Y97I32-F84 HydrophobicContact CB-CB 4.31Å; I32-F84 HydrophobicContact CB-CD2 4.06Å; I32-F84 HydrophobicContact CB-CG 4.46Å; I32-F84 HydrophobicContact CD1-CB 4.07Å; I32-F84 HydrophobicContact CG2-CD2 3.61Å; I32-F84 HydrophobicContact CG2-CE2 4Å; I32-F84 HydrophobicContact CG2-CG 4.41Å; V33-F84 CarbonylContact O-C 3.57Å; V33-F84 WeakPolarHBondContact O-CA 3.5Å; V33-F84 VanDerWaalsContact O-CB 3.29Å; V33-F84 WeakPolarHBondContact O-CB 3.48Å; Q34-F84 HydrophobicContact CB-CB 4.09Å; Q34-F84 HydrophobicContact CG-CB 4.36Å; H63-F84 AromaticContact NE2-CZ 4Å; M69-F84 WeakPolarHBondContact CA-O 3.45Å; S70-F84 VanDerWaalsContact CB-CZ 3.41Å; S70-F84 PolarHBondContact N-O 3.03Å; S70-F84 WeakPolarHBondContact O-CD1 3.19Å; S70-F84 PolarHBondContact O-N 2.8Å; M71-F84 WeakPolarHBondContact O-CE1 3.47Å; A72-F84 HydrophobicContact CB-CD1 4.17Å; F84-T86 HydrophobicContact CD2-CG2 4.45Å; F84-T86 HydrophobicContact CE2-CG2 4.2Å; F84-L93 HydrophobicContact CE2-CD1 3.77Å; F84-L93 HydrophobicContact CZ-CD1 4.01Å; F84-Y97 AromaticContact CE1-CD1 3.86Å; F84-Y97 HydrophobicContact CE1-CD1 3.86Å; F84-Y97 HydrophobicContact CE1-CE1 4.48Å; F84-Y97 AromaticContact CE1-CG 3.88Å; F84-Y97 HydrophobicContact CE1-CG 3.88Å; F84-Y97 HydrophobicContact CZ-CD1 4.33Å; F84-Y97 HydrophobicContact CZ-CD2 4.25Å; F84-Y97 AromaticContact CZ-CG 3.87Å; F84-Y97 HydrophobicContact CZ-CG 3.87Å
85I98.9Very high97.8Very high20 Ų2040.2 Ų40.210%0.10322%0.222CC..EExtended strand (participates in β ladder)trans-117.3130.2175-49.3-178.3000107.9I32 V33 I68 M69 V103 L110I32-I85 CarbonylContact C-O 3.46Å; I32-I85 VanDerWaalsContact CA-O 3.27Å; I32-I85 WeakPolarHBondContact CA-O 3.3Å; V33-I85 HydrophobicContact CG1-CB 4.01Å; V33-I85 PolarHBondContact N-O 3.24Å; V33-I85 PolarHBondContact O-N 3.4Å; I68-I85 WeakPolarHBondContact O-CA 3.35Å; M69-I85 HydrophobicContact CG-CG1 4.22Å; I85-V103 HydrophobicContact CD1-CG2 4.29Å; I85-V103 HydrophobicContact CG2-CG2 3.73Å; I85-L110 HydrophobicContact CB-CD1 4.41Å; I85-L110 HydrophobicContact CG2-CD1 3.94Å; I85-L110 HydrophobicContact CG2-CD2 4.2Å
86T98.9Very high97.9Very high0 Ų044.6 Ų44.60%023%0.233CC..EExtended strand (participates in β ladder)trans-76.8140177.862.80000112.3I32 A65 G67 I68 F84 S88 Q90I32-T86 HydrophobicContact CG2-CG2 4.23Å; A65-T86 PolarHBondContact O-OG1 2.71Å; G67-T86 PolarHBondContact N-O 3.11Å; G67-T86 PolarHBondContact N-OG1 3.43Å; I68-T86 HydrophobicContact CB-CG2 4.19Å; I68-T86 WeakPolarHBondContact CB-OG1 3.36Å; I68-T86 PolarHBondContact N-OG1 2.82Å; I68-T86 PolarHBondContact O-N 3.1Å; F84-T86 HydrophobicContact CD2-CG2 4.45Å; F84-T86 HydrophobicContact CE2-CG2 4.2Å; T86-S88 WeakPolarHBondContact CB-O 3.43Å; T86-Q90 HydrophobicContact CG2-CB 4.39Å; T86-Q90 HydrophobicContact CG2-CG 4.31Å
87Y98.8Very high98Very high7 Ų742.4 Ų42.43%0.02721%0.211CC..SBendtrans-88.7-16.7170.5-69.9-47.9000113.4N27 I28 F31 V33 R66 L110 L113 E114N27-Y87 WeakPolarHBondContact OD1-CE2 3.3Å; N27-Y87 PolarHBondContact OD1-OH 2.78Å; I28-Y87 WeakPolarHBondContact O-CD2 3.18Å; F31-Y87 PolarHBondContact O-N 2.9Å; V33-Y87 HydrophobicContact CB-CE1 4.43Å; V33-Y87 HydrophobicContact CB-CE2 3.93Å; V33-Y87 VanDerWaalsContact CB-OH 3.26Å; V33-Y87 WeakPolarHBondContact CB-OH 3.24Å; V33-Y87 HydrophobicContact CG1-CE1 4.1Å; V33-Y87 HydrophobicContact CG1-CE2 4.44Å; R66-Y87 WeakPolarHBondContact CB-O 3.48Å; R66-Y87 VanDerWaalsContact CG-O 3.24Å; R66-Y87 WeakPolarHBondContact CG-O 2.98Å; R66-Y87 VanDerWaalsContact NH1-CA 3.32Å; R66-Y87 PolarHBondContact NH1-O 3.01Å; Y87-L110 HydrophobicContact CD1-CD1 3.95Å; Y87-L110 HydrophobicContact CD1-CD2 4.4Å; Y87-L110 HydrophobicContact CD1-CG 3.91Å; Y87-L110 HydrophobicContact CE1-CD1 3.47Å; Y87-L110 VanDerWaalsContact CE1-CD1 3.47Å; Y87-L110 HydrophobicContact CE1-CG 3.76Å; Y87-L110 WeakPolarHBondContact CE1-O 3.49Å; Y87-L113 WeakPolarHBondContact OH-CB 3.36Å; Y87-L113 PolarHBondContact OH-O 3.48Å; Y87-E114 WeakPolarHBondContact CB-OE1 3.36Å; Y87-E114 HydrophobicContact CD1-CB 3.89Å; Y87-E114 HydrophobicContact CD1-CG 4.14Å; Y87-E114 HydrophobicContact CD2-CB 4.33Å; Y87-E114 HydrophobicContact CD2-CG 3.95Å; Y87-E114 HydrophobicContact CE1-CB 3.55Å; Y87-E114 HydrophobicContact CE1-CG 4.2Å; Y87-E114 HydrophobicContact CE2-CB 4.02Å; Y87-E114 HydrophobicContact CE2-CG 4Å; Y87-E114 HydrophobicContact CG-CB 4.26Å; Y87-E114 HydrophobicContact CG-CG 4.01Å; Y87-E114 VanDerWaalsContact CZ-CA 3.5Å; Y87-E114 WeakPolarHBondContact OH-CA 3.48Å; Y87-E114 PolarHBondContact OH-N 3.16Å; Y87-E114 VanDerWaalsContact OH-N 3.09Å
88S98.2Very high98.1Very high41 Ų4138 Ų3829%0.28719%0.187SC..SBendtrans-155.4-174.3179.4690000110.8G30 A65 T86 Q90G30-S88 PolarHBondContact O-OG 2.91Å; A65-S88 VanDerWaalsContact O-O 3.12Å; T86-S88 WeakPolarHBondContact CB-O 3.43Å; S88-Q90 WeakPolarHBondContact O-CG 3.14Å; S88-Q90 PolarHBondContact O-N 3.16Å; S88-Q90 PolarHBondContact OG-NE2 3.43Å
89K98.5Very high98.1Very high134 Ų13438 Ų3858%0.58319%0.186SC*.  trans-65.4125.7172.7171.7173.7178-175.10110.3H63 T91H63-K89 CarbonylContact O-C 3.23Å; H63-K89 WeakPolarHBondContact O-CA 3.28Å; K89-T91 HydrophobicContact CD-CG2 4.29Å; K89-T91 HydrophobicContact CG-CG2 4Å
90Q98.5Very high98.1Very high23 Ų2339.4 Ų39.411%0.10719%0.192CC..  trans-134.756.6-174.5-63.7-56.4-33.200112.6G30 F31 H63 T86 S88 M92 L93G30-Q90 PolarHBondContact O-NE2 2.93Å; F31-Q90 HydrophobicContact CD2-CG 3.82Å; F31-Q90 VanDerWaalsContact CD2-OE1 3.27Å; F31-Q90 HydrophobicContact CE2-CB 4.47Å; F31-Q90 HydrophobicContact CE2-CG 4.07Å; H63-Q90 HydrophobicContact CB-CB 4.1Å; H63-Q90 WeakPolarHBondContact CB-O 3.36Å; H63-Q90 CarbonylContact O-C 3.5Å; H63-Q90 PolarHBondContact O-N 2.86Å; T86-Q90 HydrophobicContact CG2-CB 4.39Å; T86-Q90 HydrophobicContact CG2-CG 4.31Å; S88-Q90 WeakPolarHBondContact O-CG 3.14Å; S88-Q90 PolarHBondContact O-N 3.16Å; S88-Q90 PolarHBondContact OG-NE2 3.43Å; Q90-M92 PolarHBondContact O-N 2.87Å; Q90-M92 PolarHBondContact OE1-SD 3.38Å; Q90-M92 VanDerWaalsContact OE1-SD 3.38Å; Q90-L93 HydrophobicContact CB-CD1 3.65Å; Q90-L93 HydrophobicContact CB-CG 3.96Å; Q90-L93 HydrophobicContact CG-CD1 4.37Å; Q90-L93 VanDerWaalsContact O-CB 3.32Å; Q90-L93 WeakPolarHBondContact O-CB 3.18Å; Q90-L93 WeakPolarHBondContact O-CG 3.45Å; Q90-L93 PolarHBondContact O-N 2.93Å
91T97.1Very high98Very high75 Ų7540.6 Ų40.646%0.4620%0.204SC..G310 helixtrans-59.3-19.5-174.351.30000114.6K89 L93 D94K89-T91 HydrophobicContact CD-CG2 4.29Å; K89-T91 HydrophobicContact CG-CG2 4Å; T91-L93 PolarHBondContact O-N 2.71Å; T91-D94 WeakPolarHBondContact CA-OD2 3.4Å; T91-D94 WeakPolarHBondContact O-CB 3.28Å; T91-D94 PolarHBondContact O-N 2.8Å; T91-D94 VanDerWaalsContact O-N 3.16Å
92M97.7Very high98Very high117 Ų11746.1 Ų46.158%0.57623%0.228SC*.G310 helixtrans-63.8-15.5172.764.3-133.8-77.600114.3Q90 K96Q90-M92 PolarHBondContact O-N 2.87Å; Q90-M92 PolarHBondContact OE1-SD 3.38Å; Q90-M92 VanDerWaalsContact OE1-SD 3.38Å; M92-K96 WeakPolarHBondContact O-CD 3.34Å; M92-K96 WeakPolarHBondContact O-CE 3.39Å; M92-K96 PolarHBondContact O-NZ 2.55Å
93L98Very high98Very high13 Ų1346.1 Ų46.17%0.06823%0.229CC..G310 helixtrans-91.7-11.3177.8-55-176.8000112.7F31 I32 H63 F84 Q90 T91 K96 Y97F31-L93 HydrophobicContact CE2-CD1 3.92Å; F31-L93 HydrophobicContact CE2-CD2 4.2Å; F31-L93 HydrophobicContact CE2-CG 4.32Å; F31-L93 HydrophobicContact CZ-CD1 4.29Å; F31-L93 HydrophobicContact CZ-CD2 4.05Å; I32-L93 HydrophobicContact CG2-CD1 4.29Å; H63-L93 PolarHBondContact CE1-O 3.24Å; F84-L93 HydrophobicContact CE2-CD1 3.77Å; F84-L93 HydrophobicContact CZ-CD1 4.01Å; Q90-L93 HydrophobicContact CB-CD1 3.65Å; Q90-L93 HydrophobicContact CB-CG 3.96Å; Q90-L93 HydrophobicContact CG-CD1 4.37Å; Q90-L93 VanDerWaalsContact O-CB 3.32Å; Q90-L93 WeakPolarHBondContact O-CB 3.18Å; Q90-L93 WeakPolarHBondContact O-CG 3.45Å; Q90-L93 PolarHBondContact O-N 2.93Å; T91-L93 PolarHBondContact O-N 2.71Å; L93-K96 PolarHBondContact O-N 3.31Å; L93-Y97 HydrophobicContact CB-CD2 3.89Å; L93-Y97 HydrophobicContact CB-CE2 4.46Å; L93-Y97 HydrophobicContact CD2-CD2 3.92Å; L93-Y97 HydrophobicContact CD2-CE2 3.65Å; L93-Y97 HydrophobicContact CG-CD2 4.41Å; L93-Y97 PolarHBondContact O-N 3.37Å
94D97.2Very high97.9Very high28 Ų2853 Ų5315%0.1527%0.265CS..THydrogen-bonded Turntrans-61.4141.5179.8-64.1-21.4000111R62 H63 T91 K96R62-D94 WeakPolarHBondContact CA-OD1 3.25Å; R62-D94 VanDerWaalsContact CD-OD2 3.3Å; R62-D94 WeakPolarHBondContact CD-OD2 3.47Å; H63-D94 IonicContact CE1-OD1 3.97Å; H63-D94 IonicContact CG-OD1 3.7Å; H63-D94 PolarHBondContact N-OD1 2.76Å; H63-D94 IonicContact ND1-OD1 2.83Å; H63-D94 PolarHBondContact ND1-OD1 3.07Å; T91-D94 WeakPolarHBondContact CA-OD2 3.4Å; T91-D94 WeakPolarHBondContact O-CB 3.28Å; T91-D94 PolarHBondContact O-N 2.8Å; T91-D94 VanDerWaalsContact O-N 3.16Å; D94-K96 PolarHBondContact O-N 3.35Å
95M96.4Very high97.9Very high94 Ų9459 Ų5946%0.46330%0.297SS..THydrogen-bonded Turntrans56.917.3-177.1-49.1-59.8-78.200114.5F57F57-M95 HydrophobicContact CB-CE 3.74Å; F57-M95 HydrophobicContact CB-SD 3.82Å; F57-M95 HydrophobicContact CD2-CE 4.41Å; F57-M95 WeakPolarHBondContact CE2-O 3.21Å; F57-M95 HydrophobicContact CG-CE 4.34Å; F57-M95 HydrophobicContact CG-SD 4.31Å; F57-M95 WeakPolarHBondContact CZ-O 3.28Å
96K97.5Very high97.8Very high121 Ų12159.1 Ų59.153%0.52630%0.304SS..THydrogen-bonded Turntrans-120.3-31.6174.1-62.7177.8-171.7164.80112.7N73 M92 L93 D94N73-K96 PolarHBondContact ND2-O 3.22Å; M92-K96 WeakPolarHBondContact O-CD 3.34Å; M92-K96 WeakPolarHBondContact O-CE 3.39Å; M92-K96 PolarHBondContact O-NZ 2.55Å; L93-K96 PolarHBondContact O-N 3.31Å; D94-K96 PolarHBondContact O-N 3.35Å
97Y98.2Very high97.8Very high67 Ų6763.6 Ų63.626%0.26332%0.321SS..SBendtrans-128.8130.2-179.2-59.5-81000109.6M71 N73 F84 L93 I99M71-Y97 VanDerWaalsContact O-CD1 3.29Å; M71-Y97 WeakPolarHBondContact O-CD1 3.38Å; N73-Y97 WeakPolarHBondContact OD1-CE1 3.41Å; F84-Y97 AromaticContact CE1-CD1 3.86Å; F84-Y97 HydrophobicContact CE1-CD1 3.86Å; F84-Y97 HydrophobicContact CE1-CE1 4.48Å; F84-Y97 AromaticContact CE1-CG 3.88Å; F84-Y97 HydrophobicContact CE1-CG 3.88Å; F84-Y97 HydrophobicContact CZ-CD1 4.33Å; F84-Y97 HydrophobicContact CZ-CD2 4.25Å; F84-Y97 AromaticContact CZ-CG 3.87Å; F84-Y97 HydrophobicContact CZ-CG 3.87Å; L93-Y97 HydrophobicContact CB-CD2 3.89Å; L93-Y97 HydrophobicContact CB-CE2 4.46Å; L93-Y97 HydrophobicContact CD2-CD2 3.92Å; L93-Y97 HydrophobicContact CD2-CE2 3.65Å; L93-Y97 HydrophobicContact CG-CD2 4.41Å; L93-Y97 PolarHBondContact O-N 3.37Å; Y97-I99 PolarHBondContact O-N 3.32Å
98S97.9Very high97.8Very high0 Ų068.2 Ų68.20%035%0.346CS..  trans-72.8113.6-175.2-61.80000110.1N6 D55 E56 S70 M71N6-S98 WeakPolarHBondContact OD1-CB 3.3Å; D55-S98 WeakPolarHBondContact CA-OG 3.5Å; D55-S98 PolarHBondContact OD1-OG 3.28Å; E56-S98 PolarHBondContact N-OG 3.22Å; S70-S98 CarbonylContact C-O 3.51Å; S70-S98 VanDerWaalsContact CA-O 3.23Å; S70-S98 WeakPolarHBondContact CA-O 3.08Å; M71-S98 PolarHBondContact N-O 3.39Å
99I98.1Very high97.8Very high20 Ų2070 Ų7010%0.10336%0.355CS..EExtended strand (participates in β ladder)trans-77.1127.8173.9-64.5163.5000108.1L61 R62 I68 S70 Y97L61-I99 VanDerWaalsContact C-CD1 3.49Å; L61-I99 HydrophobicContact CB-CB 4.13Å; L61-I99 HydrophobicContact CB-CD1 3.99Å; L61-I99 HydrophobicContact CB-CG2 4.29Å; L61-I99 HydrophobicContact CD1-CB 4.37Å; L61-I99 HydrophobicContact CD1-CG2 4.38Å; R62-I99 VanDerWaalsContact C-CD1 3.41Å; I68-I99 HydrophobicContact CG2-CB 4.44Å; I68-I99 HydrophobicContact CG2-CD1 4.02Å; I68-I99 HydrophobicContact CG2-CG1 3.83Å; I68-I99 HydrophobicContact CG2-CG2 3.78Å; S70-I99 VanDerWaalsContact OG-CG1 3.27Å; S70-I99 WeakPolarHBondContact OG-CG1 3.17Å; Y97-I99 PolarHBondContact O-N 3.32Å
100F97Very high97.7Very high29 Ų2964 Ų6413%0.12733%0.329CS..EExtended strand (participates in β ladder)trans-131.7-3.6-17970.2-89.4000114N6 F10 M69 M71 F83N6-F100 HydrophobicContact CB-CB 3.8Å; N6-F100 HydrophobicContact CB-CG 4.37Å; F10-F100 HydrophobicContact CB-CD2 4.27Å; F10-F100 HydrophobicContact CB-CE2 3.9Å; F10-F100 AromaticContact CD1-CE2 3.97Å; F10-F100 HydrophobicContact CD1-CE2 3.97Å; F10-F100 AromaticContact CD2-CE2 3.7Å; F10-F100 HydrophobicContact CD2-CE2 3.7Å; F10-F100 AromaticContact CD2-CZ 3.93Å; F10-F100 HydrophobicContact CD2-CZ 3.93Å; F10-F100 HydrophobicContact CE1-CE2 4.43Å; F10-F100 HydrophobicContact CE2-CE2 4.19Å; F10-F100 HydrophobicContact CE2-CZ 4.36Å; F10-F100 HydrophobicContact CG-CD2 4.31Å; F10-F100 AromaticContact CG-CE2 3.56Å; F10-F100 HydrophobicContact CG-CE2 3.56Å; F10-F100 HydrophobicContact CG-CZ 4.23Å; M69-F100 HydrophobicContact CB-CE1 4.47Å; M69-F100 HydrophobicContact CB-CZ 4.29Å; M69-F100 HydrophobicContact CE-CE2 4.11Å; M69-F100 HydrophobicContact CE-CZ 4.14Å; M69-F100 PolarHBondContact O-N 3.36Å; M71-F100 HydrophobicContact CG-CD1 3.85Å; M71-F100 HydrophobicContact CG-CE1 3.99Å; M71-F100 HydrophobicContact SD-CD1 3.81Å; M71-F100 HydrophobicContact SD-CE1 3.45Å; M71-F100 WeakPolarHBondContact SD-CE1 3.06Å; M71-F100 HydrophobicContact SD-CZ 4.1Å; F83-F100 HydrophobicContact CB-CE1 3.92Å; F83-F100 HydrophobicContact CB-CZ 3.91Å; F83-F100 HydrophobicContact CD2-CZ 4.47Å; F83-F100 HydrophobicContact CG-CZ 4.2Å
101G97.1Very high97.7Very high26 Ų2665.3 Ų65.327%0.26834%0.337SS..EExtended strand (participates in β ladder)trans-166.6176.7-179.400000113.5M69M69-G101 WeakPolarHBondContact CB-O 3.37Å; M69-G101 PolarHBondContact N-O 3.12Å; M69-G101 PolarHBondContact O-N 3.47Å
102K97.7Very high97.8Very high115 Ų11568.1 Ų68.150%0.535%0.345SS..EExtended strand (participates in β ladder)trans-147.5139.4175.6-174.6-176.6173.3-176.30109.5G67 I68 I104G67-K102 CarbonylContact O-C 3.5Å; G67-K102 VanDerWaalsContact O-CA 3.28Å; G67-K102 WeakPolarHBondContact O-CA 3.21Å; I68-K102 HydrophobicContact CD1-CD 4.23Å; I68-K102 HydrophobicContact CD1-CG 4.17Å; K102-I104 PolarHBondContact O-N 3.12Å
103V98.2Very high97.8Very high21 Ų2163.3 Ų63.313%0.12732%0.322CS..  trans-63.3124.9167.9179.50000108.8G67 I85 D105 W107G67-V103 PolarHBondContact O-N 3.03Å; I85-V103 HydrophobicContact CD1-CG2 4.29Å; I85-V103 HydrophobicContact CG2-CG2 3.73Å; V103-D105 WeakPolarHBondContact CG1-O 3.23Å; V103-W107 HydrophobicContact CB-CH2 4.13Å; V103-W107 HydrophobicContact CB-CZ3 4.3Å; V103-W107 HydrophobicContact CG1-CD2 4.45Å; V103-W107 HydrophobicContact CG1-CE3 4.33Å; V103-W107 HydrophobicContact CG1-CH2 4.22Å; V103-W107 HydrophobicContact CG1-CZ2 4.33Å; V103-W107 HydrophobicContact CG1-CZ3 4.2Å; V103-W107 WeakPolarHBondContact O-CH2 3.49Å; V103-W107 VanDerWaalsContact O-CZ2 3.24Å; V103-W107 WeakPolarHBondContact O-CZ2 3.27Å
104I97.6Very high97.9Very high152 Ų15264.3 Ų64.378%0.77933%0.326SS*.  trans-109.6-22.8179.260.3173.7000112.6K102K102-I104 PolarHBondContact O-N 3.12Å
105D97.8Very high97.9Very high135 Ų13570.9 Ų70.972%0.72235%0.349SS*.SBendtrans-151167.2-178.7-165.615.4000110.1V103V103-D105 WeakPolarHBondContact CG1-O 3.23Å
106G97.7Very high98Very high24 Ų2467.5 Ų67.525%0.24733%0.334CS..  trans78.936.9-177.800000113.9D108 V109 L110G106-D108 VanDerWaalsContact C-N 3.32Å; G106-D108 PolarHBondContact O-N 2.76Å; G106-V109 PolarHBondContact O-N 2.95Å; G106-L110 PolarHBondContact O-N 2.94Å
107W98.2Very high98Very high94 Ų9465.9 Ų65.936%0.35634%0.336SS..Hα-helixtrans-66.2-32.8-178.2-64.5103000113.5R66 V103 L110 D111R66-W107 HydrophobicContact CB-CZ3 4.37Å; R66-W107 HydrophobicContact CG-CE3 4.45Å; R66-W107 HydrophobicContact CG-CZ3 3.9Å; V103-W107 HydrophobicContact CB-CH2 4.13Å; V103-W107 HydrophobicContact CB-CZ3 4.3Å; V103-W107 HydrophobicContact CG1-CD2 4.45Å; V103-W107 HydrophobicContact CG1-CE3 4.33Å; V103-W107 HydrophobicContact CG1-CH2 4.22Å; V103-W107 HydrophobicContact CG1-CZ2 4.33Å; V103-W107 HydrophobicContact CG1-CZ3 4.2Å; V103-W107 WeakPolarHBondContact O-CH2 3.49Å; V103-W107 VanDerWaalsContact O-CZ2 3.24Å; V103-W107 WeakPolarHBondContact O-CZ2 3.27Å; W107-L110 HydrophobicContact CE3-CD2 4.18Å; W107-L110 HydrophobicContact CZ3-CD2 4.14Å; W107-L110 PolarHBondContact O-N 2.93Å; W107-D111 PolarHBondContact O-N 3.35Å
108D98.4Very high98.1Very high103 Ų10365 Ų6555%0.55134%0.337SS*.Hα-helixtrans-60.7-42.7172.758.7-32.2000111.8G106 L110 D111 E112G106-D108 VanDerWaalsContact C-N 3.32Å; G106-D108 PolarHBondContact O-N 2.76Å; D108-L110 VanDerWaalsContact C-N 3.33Å; D108-L110 PolarHBondContact O-N 2.74Å; D108-D111 WeakPolarHBondContact O-CB 3.5Å; D108-D111 PolarHBondContact O-N 2.82Å; D108-E112 WeakPolarHBondContact O-CG 3.35Å; D108-E112 PolarHBondContact O-N 2.99Å
109V98.2Very high98.1Very high79 Ų7968.4 Ų68.448%0.47935%0.353SS..Hα-helixtrans-63.4-40.4174.5-178.80000111.1G106 D111 E112 L113G106-V109 PolarHBondContact O-N 2.95Å; V109-D111 VanDerWaalsContact C-N 3.3Å; V109-D111 PolarHBondContact O-N 3.44Å; V109-E112 PolarHBondContact O-N 3.47Å; V109-L113 WeakPolarHBondContact O-CG 3.49Å; V109-L113 PolarHBondContact O-N 3.27Å
110L98.3Very high98Very high7 Ų775.2 Ų75.24%0.03739%0.385CS..Hα-helixtrans-66.1-34.8176.1-168.464.5000111.7V33 R66 I85 Y87 G106 W107 D108 L113 E114V33-L110 HydrophobicContact CG1-CD1 4.27Å; R66-L110 HydrophobicContact CG-CD2 3.97Å; R66-L110 PolarHBondContact NH2-O 3.45Å; I85-L110 HydrophobicContact CB-CD1 4.41Å; I85-L110 HydrophobicContact CG2-CD1 3.94Å; I85-L110 HydrophobicContact CG2-CD2 4.2Å; Y87-L110 HydrophobicContact CD1-CD1 3.95Å; Y87-L110 HydrophobicContact CD1-CD2 4.4Å; Y87-L110 HydrophobicContact CD1-CG 3.91Å; Y87-L110 HydrophobicContact CE1-CD1 3.47Å; Y87-L110 VanDerWaalsContact CE1-CD1 3.47Å; Y87-L110 HydrophobicContact CE1-CG 3.76Å; Y87-L110 WeakPolarHBondContact CE1-O 3.49Å; G106-L110 PolarHBondContact O-N 2.94Å; W107-L110 HydrophobicContact CE3-CD2 4.18Å; W107-L110 HydrophobicContact CZ3-CD2 4.14Å; W107-L110 PolarHBondContact O-N 2.93Å; D108-L110 VanDerWaalsContact C-N 3.33Å; D108-L110 PolarHBondContact O-N 2.74Å; L110-L113 HydrophobicContact CD1-CD1 4.38Å; L110-E114 WeakPolarHBondContact O-CB 3.29Å; L110-E114 PolarHBondContact O-N 2.76Å
111D98.4Very high98Very high52 Ų5282.4 Ų82.428%0.27842%0.416SS..Hα-helixtrans-67.3-39.3173-72.9-3.7000112.6R66 W107 D108 V109 E114 R115R66-D111 IonicContact CZ-OD1 2.73Å; R66-D111 IonicContact NE-OD1 3.49Å; R66-D111 IonicContact NH2-OD1 2.95Å; R66-D111 PolarHBondContact NH2-OD1 3.21Å; W107-D111 PolarHBondContact O-N 3.35Å; D108-D111 WeakPolarHBondContact O-CB 3.5Å; D108-D111 PolarHBondContact O-N 2.82Å; V109-D111 VanDerWaalsContact C-N 3.3Å; V109-D111 PolarHBondContact O-N 3.44Å; D111-E114 PolarHBondContact O-N 3.46Å; D111-R115 VanDerWaalsContact O-CG 3.26Å; D111-R115 WeakPolarHBondContact O-CG 3.17Å; D111-R115 PolarHBondContact O-N 2.76Å; D111-R115 PolarHBondContact O-NE 2.8Å; D111-R115 IonicContact OD2-NH2 3.64Å; D111-R115 PolarHBondContact OD2-NH2 2.88Å
112E98.3Very high98.1Very high133 Ų13385 Ų8562%0.62143%0.427SS*.Hα-helixtrans-64.3-45.2174.9-73.9-176.2177.400111.5D108 V109 E114 R115 S116D108-E112 WeakPolarHBondContact O-CG 3.35Å; D108-E112 PolarHBondContact O-N 2.99Å; V109-E112 PolarHBondContact O-N 3.47Å; E112-E114 VanDerWaalsContact C-N 3.29Å; E112-E114 PolarHBondContact O-N 2.83Å; E112-R115 PolarHBondContact O-N 3.26Å; E112-S116 PolarHBondContact O-N 2.65Å
113L98.4Very high98.1Very high17 Ų1784.2 Ų84.29%0.08942%0.421CS..Hα-helixtrans-54.3-47.4171.8-76.8174.6000110.6F24 N27 V33 Y87 V109 L110 R115 S116 I129F24-L113 HydrophobicContact CD2-CD2 3.96Å; F24-L113 HydrophobicContact CE1-CD1 4.34Å; F24-L113 HydrophobicContact CE2-CD1 4.42Å; F24-L113 HydrophobicContact CE2-CD2 4.15Å; F24-L113 HydrophobicContact CG-CD2 4.29Å; F24-L113 HydrophobicContact CZ-CD1 4.15Å; N27-L113 PolarHBondContact ND2-O 2.81Å; V33-L113 HydrophobicContact CG1-CD1 4.47Å; Y87-L113 WeakPolarHBondContact OH-CB 3.36Å; Y87-L113 PolarHBondContact OH-O 3.48Å; V109-L113 WeakPolarHBondContact O-CG 3.49Å; V109-L113 PolarHBondContact O-N 3.27Å; L110-L113 HydrophobicContact CD1-CD1 4.38Å; L113-R115 VanDerWaalsContact C-N 3.29Å; L113-R115 PolarHBondContact O-N 3.12Å; L113-S116 WeakPolarHBondContact O-CB 3.43Å; L113-S116 PolarHBondContact O-N 3.16Å; L113-I129 HydrophobicContact CD2-CB 4.42Å; L113-I129 HydrophobicContact CD2-CD1 3.85Å; L113-I129 HydrophobicContact CD2-CG2 3.77Å
114E98.7Very high98.1Very high33 Ų3387 Ų8715%0.15443%0.43CS..Hα-helixtrans-65.8-31.1-177.8-173.1166.2-162.800113.6K29 G30 R66 Y87 L110 D111 E112K29-E114 HydrophobicContact CB-CG 4.46Å; K29-E114 HydrophobicContact CG-CG 3.88Å; G30-E114 VanDerWaalsContact CA-OE1 3.3Å; G30-E114 WeakPolarHBondContact CA-OE1 3.39Å; G30-E114 PolarHBondContact N-OE1 3.33Å; R66-E114 IonicContact CZ-OE2 2.88Å; R66-E114 VanDerWaalsContact CZ-OE2 3.23Å; R66-E114 IonicContact NH1-OE2 3.48Å; R66-E114 PolarHBondContact NH1-OE2 2.88Å; R66-E114 IonicContact NH2-OE2 2.68Å; R66-E114 PolarHBondContact NH2-OE2 3.18Å; Y87-E114 WeakPolarHBondContact CB-OE1 3.36Å; Y87-E114 HydrophobicContact CD1-CB 3.89Å; Y87-E114 HydrophobicContact CD1-CG 4.14Å; Y87-E114 HydrophobicContact CD2-CB 4.33Å; Y87-E114 HydrophobicContact CD2-CG 3.95Å; Y87-E114 HydrophobicContact CE1-CB 3.55Å; Y87-E114 HydrophobicContact CE1-CG 4.2Å; Y87-E114 HydrophobicContact CE2-CB 4.02Å; Y87-E114 HydrophobicContact CE2-CG 4Å; Y87-E114 HydrophobicContact CG-CB 4.26Å; Y87-E114 HydrophobicContact CG-CG 4.01Å; Y87-E114 VanDerWaalsContact CZ-CA 3.5Å; Y87-E114 WeakPolarHBondContact OH-CA 3.48Å; Y87-E114 PolarHBondContact OH-N 3.16Å; Y87-E114 VanDerWaalsContact OH-N 3.09Å; L110-E114 WeakPolarHBondContact O-CB 3.29Å; L110-E114 PolarHBondContact O-N 2.76Å; D111-E114 PolarHBondContact O-N 3.46Å; E112-E114 VanDerWaalsContact C-N 3.29Å; E112-E114 PolarHBondContact O-N 2.83Å
115R98.1Very high98.2Very high167 Ų16780.1 Ų80.163%0.6339%0.394SS*.Hα-helixtrans-84.4-13.6179.1-68.4176.3-135.8170.61.8113.2D111 E112 L113D111-R115 VanDerWaalsContact O-CG 3.26Å; D111-R115 WeakPolarHBondContact O-CG 3.17Å; D111-R115 PolarHBondContact O-N 2.76Å; D111-R115 PolarHBondContact O-NE 2.8Å; D111-R115 IonicContact OD2-NH2 3.64Å; D111-R115 PolarHBondContact OD2-NH2 2.88Å; E112-R115 PolarHBondContact O-N 3.26Å; L113-R115 VanDerWaalsContact C-N 3.29Å; L113-R115 PolarHBondContact O-N 3.12Å
116S98.2Very high98.2Very high23 Ų2379.2 Ų79.216%0.16139%0.389CS..SBendtrans-54.9129.6-1791800000111.2E112 L113E112-S116 PolarHBondContact O-N 2.65Å; L113-S116 WeakPolarHBondContact O-CB 3.43Å; L113-S116 PolarHBondContact O-N 3.16Å
117P98.4Very high98.2Very high87 Ų8783.2 Ų83.257%0.56541%0.409SS*.  trans-57.4140.2171.6-24.834.9000111.6P125 L126P117-P125 WeakPolarHBondContact O-CA 3.44Å; P117-L126 HydrophobicContact CB-CB 4.5Å; P117-L126 HydrophobicContact CB-CD1 3.75Å; P117-L126 HydrophobicContact CB-CG 4.14Å; P117-L126 PolarHBondContact O-N 3.16Å
118V98.7Very high98.2Very high48 Ų4882.3 Ų82.329%0.29141%0.411SS..BIsolated β-bridgetrans-130.2157.6179.5-59.30000110.8N27 Y123 R124 P125N27-V118 HydrophobicContact CB-CG1 3.92Å; V118-Y123 HydrophobicContact CG2-CD1 4.47Å; V118-R124 CarbonylContact C-O 3.58Å; V118-R124 VanDerWaalsContact CA-O 3.23Å; V118-R124 WeakPolarHBondContact CA-O 3.45Å; V118-R124 WeakPolarHBondContact CB-O 3.46Å; V118-P125 HydrophobicContact CG1-CG 4.48Å
119E98.3Very high98.2Very high71 Ų7179.8 Ų79.833%0.33240%0.397SS..  trans-70135.4165.9-165.2-71.6137.300109.6K121 T122 Y123 R124 L126E119-K121 PolarHBondContact O-N 2.85Å; E119-K121 PolarHBondContact OE1-N 3.36Å; E119-K121 WeakPolarHBondContact OE2-CA 3.45Å; E119-K121 PolarHBondContact OE2-N 2.62Å; E119-T122 WeakPolarHBondContact OE2-CB 3.38Å; E119-T122 WeakPolarHBondContact OE2-CG2 3.34Å; E119-T122 PolarHBondContact OE2-N 2.87Å; E119-T122 PolarHBondContact OE2-OG1 3.1Å; E119-Y123 WeakPolarHBondContact O-CA 3.48Å; E119-Y123 PolarHBondContact O-N 3.28Å; E119-R124 PolarHBondContact N-O 3.39Å; E119-L126 HydrophobicContact CB-CD2 4.06Å
120E96.8Very high98.2Very high164 Ų16480.6 Ų80.677%0.76640%0.395SS*.THydrogen-bonded Turntrans-65.3-36.3-165.8-170.3179.1179.900114
121K97.2Very high98.2Very high179 Ų17981.3 Ų81.378%0.77840%0.399SS*.THydrogen-bonded Turntrans-88.3-37.2-174.4-67.4178177.8174.90113.2E119E119-K121 PolarHBondContact O-N 2.85Å; E119-K121 PolarHBondContact OE1-N 3.36Å; E119-K121 WeakPolarHBondContact OE2-CA 3.45Å; E119-K121 PolarHBondContact OE2-N 2.62Å
122T97.7Very high98.1Very high81 Ų8186.2 Ų86.250%0.49742%0.42SS..THydrogen-bonded Turntrans-97.5-19.8-173.660.10000112.2E119 R124E119-T122 WeakPolarHBondContact OE2-CB 3.38Å; E119-T122 WeakPolarHBondContact OE2-CG2 3.34Å; E119-T122 PolarHBondContact OE2-N 2.87Å; E119-T122 PolarHBondContact OE2-OG1 3.1Å; T122-R124 PolarHBondContact O-N 3.14Å; T122-R124 PolarHBondContact OG1-N 3.2Å
123Y98.5Very high98Very high98 Ų9884.8 Ų84.838%0.38442%0.417SS..  trans58.820.8-171.9-52.2-77.2000113.3N27 I28 V118 E119N27-Y123 PolarHBondContact N-O 3.29Å; I28-Y123 HydrophobicContact CD1-CD2 3.92Å; I28-Y123 HydrophobicContact CD1-CE2 4.28Å; I28-Y123 HydrophobicContact CD1-CG 4.12Å; I28-Y123 HydrophobicContact CG1-CD1 3.95Å; I28-Y123 HydrophobicContact CG1-CD2 3.94Å; I28-Y123 HydrophobicContact CG1-CG 3.6Å; V118-Y123 HydrophobicContact CG2-CD1 4.47Å; E119-Y123 WeakPolarHBondContact O-CA 3.48Å; E119-Y123 PolarHBondContact O-N 3.28Å
124R98.4Very high98Very high81 Ų8186.5 Ų86.531%0.30643%0.426SS..  trans-74.8131.2173.8-171.9-175.2179.2100-3.9109.1I23 G40 V118 E119 T122 L126 D128I23-R124 VanDerWaalsContact CD1-CZ 3.42Å; G40-R124 PolarHBondContact O-NH1 2.83Å; V118-R124 CarbonylContact C-O 3.58Å; V118-R124 VanDerWaalsContact CA-O 3.23Å; V118-R124 WeakPolarHBondContact CA-O 3.45Å; V118-R124 WeakPolarHBondContact CB-O 3.46Å; E119-R124 PolarHBondContact N-O 3.39Å; T122-R124 PolarHBondContact O-N 3.14Å; T122-R124 PolarHBondContact OG1-N 3.2Å; R124-L126 PolarHBondContact O-N 3.37Å; R124-D128 IonicContact CZ-OD1 3.58Å; R124-D128 IonicContact NE-OD1 3.23Å; R124-D128 IonicContact NH2-OD1 3.68Å; R124-D128 PolarHBondContact NH2-OD1 2.94Å; R124-D128 IonicContact NH2-OD2 3.02Å
125P98.5Very high97.9Very high6 Ų689.2 Ų89.24%0.03944%0.444CS..BIsolated β-bridgetrans-50137170.1-29.437.9000112.5F24 N27 P117 V118 T127 I129F24-P125 WeakPolarHBondContact O-CD 3.46Å; F24-P125 VanDerWaalsContact O-CG 3.31Å; F24-P125 WeakPolarHBondContact O-CG 3.3Å; N27-P125 HydrophobicContact CB-CG 3.96Å; P117-P125 WeakPolarHBondContact O-CA 3.44Å; V118-P125 HydrophobicContact CG1-CG 4.48Å; P125-T127 VanDerWaalsContact CB-O 3.27Å; P125-T127 WeakPolarHBondContact CB-O 3.34Å; P125-T127 PolarHBondContact O-N 3.2Å; P125-I129 HydrophobicContact CB-CD1 4.47Å
126L98.3Very high97.7Very high117 Ų11784 Ų8461%0.61343%0.428SS*.SBendtrans-68.9-27.8179-64.3-175.7000112.2P117 E119 R124P117-L126 HydrophobicContact CB-CB 4.5Å; P117-L126 HydrophobicContact CB-CD1 3.75Å; P117-L126 HydrophobicContact CB-CG 4.14Å; P117-L126 PolarHBondContact O-N 3.16Å; E119-L126 HydrophobicContact CB-CD2 4.06Å; R124-L126 PolarHBondContact O-N 3.37Å
127T98Very high97.4Very high108 Ų10891.4 Ų91.466%0.66346%0.46SS*.SBendtrans-113.8128.8169.7-57.70000107.3P125 I129P125-T127 VanDerWaalsContact CB-O 3.27Å; P125-T127 WeakPolarHBondContact CB-O 3.34Å; P125-T127 PolarHBondContact O-N 3.2Å; T127-I129 PolarHBondContact O-N 2.99Å
128D98Very high96.9Very high74 Ų7491 Ų9140%0.39646%0.464SS..  trans-63.5129.7178.8-79.8-14.3000109.9I23 R124 H130I23-D128 HydrophobicContact CG2-CB 4.02Å; R124-D128 IonicContact CZ-OD1 3.58Å; R124-D128 IonicContact NE-OD1 3.23Å; R124-D128 IonicContact NH2-OD1 3.68Å; R124-D128 PolarHBondContact NH2-OD1 2.94Å; R124-D128 IonicContact NH2-OD2 3.02Å; D128-H130 WeakPolarHBondContact CB-NE2 3.38Å
129I98.2Very high96.1Very high50 Ų5091.7 Ų91.726%0.25647%0.466SS..  trans-112.6121.1176.9-55.8170.6000107.1I23 F24 L113 P125 T127I23-I129 CarbonylContact C-O 3.57Å; I23-I129 WeakPolarHBondContact CA-O 3.45Å; F24-I129 HydrophobicContact CD2-CB 4.12Å; F24-I129 HydrophobicContact CD2-CG2 3.87Å; F24-I129 WeakPolarHBondContact CD2-O 3.32Å; F24-I129 HydrophobicContact CE2-CG2 4.24Å; F24-I129 PolarHBondContact N-O 3.38Å; L113-I129 HydrophobicContact CD2-CB 4.42Å; L113-I129 HydrophobicContact CD2-CD1 3.85Å; L113-I129 HydrophobicContact CD2-CG2 3.77Å; P125-I129 HydrophobicContact CB-CD1 4.47Å; T127-I129 PolarHBondContact O-N 2.99Å
130H98.3Very high95.4Very high96 Ų9692.9 Ų92.944%0.44448%0.48SS..BIsolated β-bridgetrans-110.6146.1-170-61.9-98.8000112.7G21 C22 I23 D128 Q132G21-H130 PolarHBondContact O-ND1 3.08Å; C22-H130 CarbonylContact O-C 3.54Å; C22-H130 WeakPolarHBondContact O-CA 3.4Å; I23-H130 WeakPolarHBondContact CG2-CE1 3.41Å; I23-H130 VanDerWaalsContact CG2-ND1 3.3Å; I23-H130 WeakPolarHBondContact CG2-ND1 3.46Å; D128-H130 WeakPolarHBondContact CB-NE2 3.38Å; H130-Q132 PolarHBondContact O-N 2.86Å
131I98.4Very high94.7Very high22 Ų2288.9 Ų88.911%0.11346%0.46CS..  trans-77.4107.8161-61.4169.2000107.7G21 C22 F24 T35 F83 I134G21-I131 PolarHBondContact N-O 3.28Å; C22-I131 HydrophobicContact CB-CD1 4.33Å; C22-I131 PolarHBondContact O-N 2.84Å; F24-I131 HydrophobicContact CE2-CG1 4.1Å; F24-I131 HydrophobicContact CZ-CG1 4.13Å; T35-I131 HydrophobicContact CG2-CD1 4.01Å; F83-I131 HydrophobicContact CZ-CD1 4.45Å; I131-I134 HydrophobicContact CG2-CD1 4.09Å; I131-I134 HydrophobicContact CG2-CG1 3.69Å
132Q97.7Very high93.7Very high156 Ų15683.6 Ų83.673%0.72945%0.45SS*.  trans-72.9-40.4-178.4-67-175.1-13.300112.8K20 H130K20-Q132 WeakPolarHBondContact CG-O 3.27Å; H130-Q132 PolarHBondContact O-N 2.86Å
133N95.9Very high91.9Very high102 Ų10292.6 Ų92.655%0.54549%0.486SS..  trans-164.2159.7-178.856.7-46.1000109.1
134I97.1Very high91.5Very high54 Ų5492.3 Ų92.328%0.27749%0.491SS..  trans-125.5129.3171.6-60.2-179.2000108.1C14 Y19 I131C14-I134 HydrophobicContact CB-CB 4.35Å; C14-I134 HydrophobicContact CB-CD1 4.42Å; C14-I134 HydrophobicContact CB-CG2 3.91Å; Y19-I134 HydrophobicContact CD2-CD1 3.73Å; Y19-I134 HydrophobicContact CG-CD1 4.04Å; I131-I134 HydrophobicContact CG2-CD1 4.09Å; I131-I134 HydrophobicContact CG2-CG1 3.69Å
135T96.3Very high91.2Very high89 Ų8992.9 Ų92.955%0.54650%0.501SS..  trans-104.5127.4173.6-57.30000109
136I94.3Very high90.8Very high57 Ų5797.7 Ų97.729%0.29253%0.527SS..  trans-92.5111.5175.4-59.1173.3000108.1L11 C14 A15 A138 N139L11-I136 HydrophobicContact CD2-CD1 4.41Å; L11-I136 HydrophobicContact CD2-CG1 4.42Å; L11-I136 HydrophobicContact CD2-CG2 4.15Å; C14-I136 HydrophobicContact CB-CD1 3.96Å; C14-I136 HydrophobicContact CB-CG1 4.17Å; A15-I136 HydrophobicContact CB-CD1 3.93Å; I136-A138 WeakPolarHBondContact CG2-O 3.41Å; I136-N139 HydrophobicContact CG2-CB 4.01Å
137H91.9Very high90.3Very high179 Ų17996.6 Ų96.683%0.82952%0.521SS*.SBendtrans-81-31.1-179.4-64.4-74.2000113.5
138A87.5Confident89.9Confident78 Ų7895.9 Ų95.965%0.64551%0.513SS*.  trans-146.1127.9174.500000108.6I136I136-A138 WeakPolarHBondContact CG2-O 3.41Å
139N82.4Confident89.3Confident64 Ų6497.3 Ų97.334%0.34252%0.52SS..  trans-113.3101.4173.6-175.75.1000109.3I136 F141 A142I136-N139 HydrophobicContact CG2-CB 4.01Å; N139-F141 PolarHBondContact O-N 3.05Å; N139-F141 VanDerWaalsContact O-N 3.08Å; N139-F141 WeakPolarHBondContact OD1-CB 3.41Å; N139-F141 PolarHBondContact OD1-N 3.22Å; N139-A142 HydrophobicContact CB-CB 4.08Å; N139-A142 PolarHBondContact O-N 2.88Å
140P84.8Confident88.7Confident95 Ų95100.7 Ų100.762%0.61754%0.539SS*.THydrogen-bonded Turntrans-68.7-4.5179.430.7-36.2000113.5L11L11-P140 HydrophobicContact CD1-CG 4.31Å
141F81.7Confident87.9Confident81 Ų81101.1 Ų101.136%0.35555%0.547SS..THydrogen-bonded Turntrans-107.31.6177.7-53-67000113.6L7 Q8 L11 N139L7-F141 HydrophobicContact CB-CE2 4.48Å; L7-F141 HydrophobicContact CD2-CE2 4.17Å; L7-F141 HydrophobicContact CD2-CZ 4.27Å; L7-F141 HydrophobicContact CG-CE2 4Å; L7-F141 HydrophobicContact CG-CZ 4.4Å; Q8-F141 HydrophobicContact CB-CD2 4.33Å; Q8-F141 HydrophobicContact CB-CE2 3.83Å; Q8-F141 HydrophobicContact CB-CZ 3.93Å; Q8-F141 HydrophobicContact CG-CD2 4.33Å; Q8-F141 HydrophobicContact CG-CE2 4.31Å; L11-F141 HydrophobicContact CD1-CD2 3.83Å; L11-F141 HydrophobicContact CD1-CE2 3.91Å; N139-F141 PolarHBondContact O-N 3.05Å; N139-F141 VanDerWaalsContact O-N 3.08Å; N139-F141 WeakPolarHBondContact OD1-CB 3.41Å; N139-F141 PolarHBondContact OD1-N 3.22Å
142A75Confident87.1Confident67 Ų67107.7 Ų107.755%0.55458%0.583SS**  trans-76.9128.6171.500000109.2N139N139-A142 HydrophobicContact CB-CB 4.08Å; N139-A142 PolarHBondContact O-N 2.88Å
143E60.2Low86.1Confident270 Ų270103.3 Ų103.3100%1.26257%0.569SS**  trans-77.80164.6-69.3-174.3174.700110.9

Retrieved 143 of 143 residues in 40.5 ms (Link to these results)

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