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Calreticulin

Molecular calcium-binding chaperone promoting folding, oligomeric assembly and quality control in the ER via the calreticulin/calnexin cycle. This lectin may interact transiently with almost all of the monoglucosylated glycoproteins that are synthesized in the ER (By similarity).

AlphaFold DB , UniProt , Accession Q06814, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 393 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
1M40.3Very low43.2Very low240 Ų240131.9 Ų131.9100%1.18272%0.72SS**  0153.70-74.8171.8167.300108S3M1-S3 PolarHBondContact O-N 2.98Å; M1-S3 VanDerWaalsContact O-N 3.15Å
2L37.9Very low44Very low164 Ų164125.6 Ų125.686%0.85968%0.68SS**  trans-83.984.3176.1-168.774.5000108.8I4L2-I4 PolarHBondContact O-N 3.12Å; L2-I4 VanDerWaalsContact O-N 3.11Å
3S42.2Very low44.6Very low110 Ų110130.1 Ų130.177%0.76968%0.683SS**  trans-64.3112.6169.7-65.70000108M1 L5M1-S3 PolarHBondContact O-N 2.98Å; M1-S3 VanDerWaalsContact O-N 3.15Å; S3-L5 PolarHBondContact O-N 2.7Å
4I40.5Very low44.9Very low143 Ų143125.9 Ų125.973%0.73368%0.676SS**  trans-67.2101.6173.5-62171.9000106L2 L6L2-I4 PolarHBondContact O-N 3.12Å; L2-I4 VanDerWaalsContact O-N 3.11Å; I4-L6 PolarHBondContact O-N 2.71Å
5L44.1Very low46.2Very low145 Ų145125.2 Ų125.276%0.75967%0.672SS**  trans-68.591.3167.7-159.580.6000106.1S3 T7S3-L5 PolarHBondContact O-N 2.7Å; L5-T7 HydrophobicContact CD2-CG2 4.17Å; L5-T7 PolarHBondContact O-N 2.75Å
6L38.9Very low48.4Very low130 Ų130122.5 Ų122.568%0.68168%0.683SS**  trans-75.970.2177.8-17170.7000108.4I4 L8I4-L6 PolarHBondContact O-N 2.71Å; L6-L8 HydrophobicContact CD2-CD1 3.99Å; L6-L8 HydrophobicContact CD2-CG 4.43Å; L6-L8 HydrophobicContact CG-CD1 4.25Å; L6-L8 HydrophobicContact CG-CG 4.26Å; L6-L8 PolarHBondContact O-N 2.77Å
7T43Very low50.7Low93 Ų93116.9 Ų116.957%0.57165%0.65SS**  trans-62.592.1162.332.20000107.6L5 L9L5-T7 HydrophobicContact CD2-CG2 4.17Å; L5-T7 PolarHBondContact O-N 2.75Å; T7-L9 PolarHBondContact O-N 2.92Å
8L44.4Very low53.2Low133 Ų133112.6 Ų112.670%0.69662%0.624SS**  trans-64.869.9159.4-83.6144.7000108.4L6 L10L6-L8 HydrophobicContact CD2-CD1 3.99Å; L6-L8 HydrophobicContact CD2-CG 4.43Å; L6-L8 HydrophobicContact CG-CD1 4.25Å; L6-L8 HydrophobicContact CG-CG 4.26Å; L6-L8 PolarHBondContact O-N 2.77Å; L8-L10 PolarHBondContact O-N 2.84Å
9L45.2Very low55.4Low151 Ų151107.5 Ų107.579%0.79160%0.596SS**  trans-52.3101.6145.4-81.1134000105.5T7 S11T7-L9 PolarHBondContact O-N 2.92Å; L9-S11 PolarHBondContact O-N 2.9Å
10L53Low57.5Low66 Ų66103.1 Ų103.135%0.34657%0.57SS.*  trans-5794.7171.8-79.8162.7000107.3L8 K12 F336L8-L10 PolarHBondContact O-N 2.84Å; L10-K12 PolarHBondContact O-N 3.07Å; L10-K12 VanDerWaalsContact O-N 3.09Å; L10-F336 HydrophobicContact CD1-CZ 4.19Å; L10-F336 HydrophobicContact CD2-CZ 4.09Å
11S45.9Very low59.4Low76 Ų7699 Ų9953%0.53155%0.547SS..  trans-60.7116.6178.7168.70000107.4L9 Y13 A14L9-S11 PolarHBondContact O-N 2.9Å; S11-Y13 PolarHBondContact O-N 2.68Å; S11-A14 PolarHBondContact O-N 2.72Å
12K53Low62.1Low56 Ų5690 Ų9024%0.24351%0.507CS..THydrogen-bonded Turntrans-50.8-5.5-174.6-70.7-175.7165.6-173.20116.2L10 E80L10-K12 PolarHBondContact O-N 3.07Å; L10-K12 VanDerWaalsContact O-N 3.09Å; K12-E80 IonicContact NZ-OE1 3.88Å; K12-E80 PolarHBondContact NZ-OE1 3.25Å; K12-E80 IonicContact NZ-OE2 2.65Å; K12-E80 PolarHBondContact NZ-OE2 3.09Å
13Y51.1Low64.9Low184 Ų18483 Ų8372%0.72247%0.47SS*.THydrogen-bonded Turntrans-132.4-1.4-175.9-58.4-72.3000114.1S11 L15S11-Y13 PolarHBondContact O-N 2.68Å; Y13-L15 VanDerWaalsContact C-N 3.34Å; Y13-L15 PolarHBondContact O-N 2.68Å
14A49.8Very low67.4Low71 Ų7179.8 Ų79.859%0.58745%0.446SS*.THydrogen-bonded Turntrans-74-19.7-170.100000114.9S11S11-A14 PolarHBondContact O-N 2.72Å
15L63.3Low70Confident116 Ų11673 Ų7361%0.60741%0.411SS*.THydrogen-bonded Turntrans-127.716.2-171.9-66.5175.4000113.5Y13 H17 F336Y13-L15 VanDerWaalsContact C-N 3.34Å; Y13-L15 PolarHBondContact O-N 2.68Å; L15-H17 WeakPolarHBondContact CB-CE1 3.27Å; L15-H17 PolarHBondContact O-N 3.3Å; L15-H17 PolarHBondContact O-ND1 3.28Å; L15-F336 HydrophobicContact CD1-CE2 4.45Å
16G82.1Confident72.2Confident82 Ų8267.5 Ų67.585%0.84538%0.384SS*.SBendtrans75.2-2.2175.400000116.1
17H88.3Confident74.5Confident28 Ų2868.9 Ų68.913%0.1339%0.392CS..SBendtrans-113.5163.8172.758.8-116000110.9L15 D332 S333 F336L15-H17 WeakPolarHBondContact CB-CE1 3.27Å; L15-H17 PolarHBondContact O-N 3.3Å; L15-H17 PolarHBondContact O-ND1 3.28Å; H17-D332 WeakPolarHBondContact CA-OD1 3.38Å; H17-D332 WeakPolarHBondContact CB-OD1 3.5Å; H17-S333 VanDerWaalsContact CB-CB 3.48Å; H17-F336 AromaticContact CD2-CD1 3.93Å; H17-F336 AromaticContact CE1-CD1 3.71Å; H17-F336 AromaticContact CE1-CD2 3.33Å; H17-F336 WeakPolarHBondContact CE1-CD2 3.26Å; H17-F336 AromaticContact CE1-CE2 3.91Å; H17-F336 AromaticContact CE1-CG 3.21Å; H17-F336 WeakPolarHBondContact CE1-CG 3.45Å; H17-F336 AromaticContact ND1-CG 3.8Å; H17-F336 AromaticContact NE2-CD1 3.48Å; H17-F336 WeakPolarHBondContact NE2-CD1 2.82Å; H17-F336 AromaticContact NE2-CD2 3.75Å; H17-F336 AromaticContact NE2-CE1 3.72Å; H17-F336 AromaticContact NE2-CE2 3.96Å; H17-F336 AromaticContact NE2-CG 3.51Å; H17-F336 AromaticContact NE2-CZ 3.95Å
18E94.1Very high76.6Confident39 Ų3966.1 Ų66.118%0.18237%0.372CS..  trans-104.6138.5173.3-170.6173.3-164.600111.1W20 K87 T331 D332E18-W20 PolarHBondContact OE1-NE1 2.93Å; E18-W20 PolarHBondContact OE2-NE1 3.39Å; E18-K87 IonicContact OE2-NZ 2.81Å; E18-K87 PolarHBondContact OE2-NZ 2.9Å; E18-T331 VanDerWaalsContact O-CA 3.26Å; E18-T331 WeakPolarHBondContact O-CA 3.41Å; E18-T331 WeakPolarHBondContact O-CB 3.13Å; E18-T331 PolarHBondContact O-OG1 2.96Å; E18-D332 PolarHBondContact N-OD1 3.36Å; E18-D332 PolarHBondContact O-N 2.93Å; E18-D332 VanDerWaalsContact O-N 3.15Å
19V96.3Very high78.7Confident16 Ų1661.7 Ų61.710%0.09735%0.352CS..EExtended strand (participates in β ladder)trans-115.4112.3169.9-1780000107.7F21 L329 F336V19-F21 WeakPolarHBondContact CG1-O 3.12Å; V19-L329 HydrophobicContact CG1-CD1 3.81Å; V19-F336 HydrophobicContact CG2-CD1 4.17Å; V19-F336 HydrophobicContact CG2-CE1 3.61Å; V19-F336 HydrophobicContact CG2-CZ 4.45Å
20W97.1Very high81.1Confident19 Ų1956.9 Ų56.97%0.07233%0.327CS..EExtended strand (participates in β ladder)trans-83.5-34.3179.3-58.1-63.2000111.7E18 I78 F82 K87 M89 I330 T331 D332E18-W20 PolarHBondContact OE1-NE1 2.93Å; E18-W20 PolarHBondContact OE2-NE1 3.39Å; W20-I78 WeakPolarHBondContact O-CG2 3.25Å; W20-F82 HydrophobicContact CB-CD1 3.72Å; W20-F82 HydrophobicContact CB-CD2 4.41Å; W20-F82 HydrophobicContact CB-CE1 3.68Å; W20-F82 HydrophobicContact CB-CE2 4.39Å; W20-F82 HydrophobicContact CB-CG 4.11Å; W20-F82 HydrophobicContact CB-CZ 4.04Å; W20-F82 AromaticContact CD1-CD2 3.78Å; W20-F82 AromaticContact CD1-CG 3.64Å; W20-F82 HydrophobicContact CD2-CD1 4.36Å; W20-F82 AromaticContact CD2-CD2 3.43Å; W20-F82 HydrophobicContact CD2-CD2 3.43Å; W20-F82 VanDerWaalsContact CD2-CD2 3.43Å; W20-F82 HydrophobicContact CD2-CE1 4.27Å; W20-F82 AromaticContact CD2-CE2 3.33Å; W20-F82 HydrophobicContact CD2-CE2 3.33Å; W20-F82 AromaticContact CD2-CG 3.98Å; W20-F82 HydrophobicContact CD2-CG 3.98Å; W20-F82 AromaticContact CD2-CZ 3.79Å; W20-F82 HydrophobicContact CD2-CZ 3.79Å; W20-F82 AromaticContact CE2-CD2 3.4Å; W20-F82 VanDerWaalsContact CE2-CD2 3.4Å; W20-F82 AromaticContact CE2-CE2 3.68Å; W20-F82 AromaticContact CE3-CD2 4Å; W20-F82 HydrophobicContact CE3-CD2 4Å; W20-F82 AromaticContact CE3-CE2 3.39Å; W20-F82 HydrophobicContact CE3-CE2 3.39Å; W20-F82 AromaticContact CE3-CZ 3.7Å; W20-F82 HydrophobicContact CE3-CZ 3.7Å; W20-F82 HydrophobicContact CG-CB 4.31Å; W20-F82 AromaticContact CG-CD1 3.8Å; W20-F82 HydrophobicContact CG-CD1 3.8Å; W20-F82 AromaticContact CG-CD2 3.65Å; W20-F82 HydrophobicContact CG-CD2 3.65Å; W20-F82 AromaticContact CG-CE1 3.96Å; W20-F82 HydrophobicContact CG-CE1 3.96Å; W20-F82 AromaticContact CG-CE2 3.83Å; W20-F82 HydrophobicContact CG-CE2 3.83Å; W20-F82 AromaticContact CG-CG 3.65Å; W20-F82 HydrophobicContact CG-CG 3.65Å; W20-F82 AromaticContact CG-CZ 3.99Å; W20-F82 HydrophobicContact CG-CZ 3.99Å; W20-F82 HydrophobicContact CH2-CD2 4.37Å; W20-F82 HydrophobicContact CH2-CE2 4.03Å; W20-F82 AromaticContact CZ2-CD2 3.89Å; W20-F82 HydrophobicContact CZ2-CD2 3.89Å; W20-F82 HydrophobicContact CZ2-CE2 4.01Å; W20-F82 HydrophobicContact CZ3-CD2 4.43Å; W20-F82 AromaticContact CZ3-CE2 3.75Å; W20-F82 HydrophobicContact CZ3-CE2 3.75Å; W20-F82 HydrophobicContact CZ3-CZ 4.35Å; W20-F82 AromaticContact NE1-CD2 3.65Å; W20-F82 AromaticContact NE1-CG 3.93Å; W20-K87 HydrophobicContact CH2-CB 4.43Å; W20-K87 HydrophobicContact CH2-CD 4.42Å; W20-K87 HydrophobicContact CZ2-CD 3.79Å; W20-M89 HydrophobicContact CH2-CB 4.43Å; W20-M89 HydrophobicContact CH2-CG 4.48Å; W20-M89 HydrophobicContact CZ3-CB 4.18Å; W20-M89 HydrophobicContact CZ3-CG 3.82Å; W20-I330 HydrophobicContact CE3-CG2 3.93Å; W20-I330 HydrophobicContact CZ3-CG2 4.46Å; W20-I330 PolarHBondContact N-O 2.87Å; W20-T331 WeakPolarHBondContact CZ3-O 3.17Å; W20-D332 HydrophobicContact CH2-CB 3.69Å; W20-D332 HydrophobicContact CZ2-CB 4.12Å; W20-D332 HydrophobicContact CZ3-CB 4.29Å
21F97.6Very high83Confident18 Ų1861.7 Ų61.78%0.07935%0.348CS..EExtended strand (participates in β ladder)trans-149.1142.6176-173.4-95.1000110.4V19 E23 W33 R76 I78 V312 I328 I330V19-F21 WeakPolarHBondContact CG1-O 3.12Å; F21-E23 HydrophobicContact CE1-CB 3.65Å; F21-E23 HydrophobicContact CZ-CB 3.8Å; F21-W33 HydrophobicContact CZ-CH2 4.33Å; F21-W33 HydrophobicContact CZ-CZ2 4.06Å; F21-R76 HydrophobicContact CE2-CB 4.35Å; F21-R76 HydrophobicContact CE2-CG 3.49Å; F21-R76 VanDerWaalsContact CE2-CG 3.49Å; F21-R76 HydrophobicContact CZ-CB 4.32Å; F21-R76 HydrophobicContact CZ-CG 3.76Å; F21-I78 HydrophobicContact CB-CG1 4.36Å; F21-I78 HydrophobicContact CD2-CG1 4.01Å; F21-I78 HydrophobicContact CG-CG1 4.41Å; F21-V312 HydrophobicContact CD1-CG1 3.95Å; F21-V312 HydrophobicContact CD2-CG1 4.21Å; F21-V312 HydrophobicContact CE1-CG1 3.77Å; F21-V312 HydrophobicContact CE2-CG1 4.06Å; F21-V312 HydrophobicContact CG-CG1 4.16Å; F21-V312 HydrophobicContact CZ-CG1 3.84Å; F21-I328 HydrophobicContact CD1-CG2 3.99Å; F21-I328 HydrophobicContact CE1-CB 4.14Å; F21-I328 HydrophobicContact CE1-CG2 3.82Å; F21-I330 HydrophobicContact CB-CB 4.18Å; F21-I330 HydrophobicContact CB-CD1 3.81Å; F21-I330 HydrophobicContact CB-CG1 3.91Å; F21-I330 HydrophobicContact CD1-CD1 4.43Å; F21-I330 HydrophobicContact CD1-CG1 4.42Å; F21-I330 HydrophobicContact CG-CD1 4.39Å; F21-I330 PolarHBondContact N-O 3.16Å; F21-I330 PolarHBondContact O-N 2.9Å
22S96.6Very high85.4Confident49 Ų4962.4 Ų62.434%0.34335%0.346SS..EExtended strand (participates in β ladder)trans-150.3135.3170.1-173.40000108.8I328S22-I328 CarbonylContact C-O 3.53Å; S22-I328 VanDerWaalsContact CA-O 3.26Å; S22-I328 WeakPolarHBondContact CA-O 3.26Å
23E96.4Very high87.6Confident18 Ų1860 Ų608%0.08434%0.335CS..EExtended strand (participates in β ladder)trans-145.4136.1175-176.361.1-97.400110.8F21 F25 E28 W33 R76 N327 I328F21-E23 HydrophobicContact CE1-CB 3.65Å; F21-E23 HydrophobicContact CZ-CB 3.8Å; E23-F25 HydrophobicContact CB-CE2 4.47Å; E23-F25 HydrophobicContact CB-CZ 4.46Å; E23-F25 HydrophobicContact CG-CD1 3.95Å; E23-F25 HydrophobicContact CG-CD2 3.91Å; E23-F25 HydrophobicContact CG-CE1 3.6Å; E23-F25 HydrophobicContact CG-CE2 3.56Å; E23-F25 HydrophobicContact CG-CG 4.09Å; E23-F25 HydrophobicContact CG-CZ 3.37Å; E23-F25 PolarHBondContact OE1-N 3.18Å; E23-E28 WeakPolarHBondContact OE1-CB 3.4Å; E23-E28 VanDerWaalsContact OE2-CG 3.24Å; E23-E28 WeakPolarHBondContact OE2-CG 3.35Å; E23-W33 HydrophobicContact CB-CZ2 4.48Å; E23-W33 HydrophobicContact CG-CZ2 4.1Å; E23-R76 IonicContact OE2-CZ 3.4Å; E23-R76 IonicContact OE2-NH1 2.81Å; E23-R76 PolarHBondContact OE2-NH1 3.17Å; E23-N327 CarbonylContact O-C 3.55Å; E23-N327 VanDerWaalsContact O-CA 3.29Å; E23-N327 WeakPolarHBondContact O-CA 3.3Å; E23-N327 PolarHBondContact O-N 3.49Å; E23-I328 HydrophobicContact CB-CB 4.38Å; E23-I328 PolarHBondContact N-O 2.66Å; E23-I328 PolarHBondContact O-N 2.96Å
24T95.2Very high89.8Confident43 Ų4353.5 Ų53.526%0.26431%0.314SS..  trans-132.2-10.917763.10000113.8P26 L344T24-P26 WeakPolarHBondContact O-CD 3.43Å; T24-L344 HydrophobicContact CG2-CD1 3.97Å
25F94Very high92.1Very high1 Ų152.6 Ų52.60%0.00430%0.298CS..SBendtrans81.3-23.7172.9-56.5-80.2000123.1E23 N27 E28 W33 V48 L61 L63 F325 I328E23-F25 HydrophobicContact CB-CE2 4.47Å; E23-F25 HydrophobicContact CB-CZ 4.46Å; E23-F25 HydrophobicContact CG-CD1 3.95Å; E23-F25 HydrophobicContact CG-CD2 3.91Å; E23-F25 HydrophobicContact CG-CE1 3.6Å; E23-F25 HydrophobicContact CG-CE2 3.56Å; E23-F25 HydrophobicContact CG-CG 4.09Å; E23-F25 HydrophobicContact CG-CZ 3.37Å; E23-F25 PolarHBondContact OE1-N 3.18Å; F25-N27 PolarHBondContact O-N 3.33Å; F25-E28 HydrophobicContact CD1-CB 4.09Å; F25-E28 HydrophobicContact CD1-CG 4.3Å; F25-E28 PolarHBondContact O-N 2.66Å; F25-E28 VanDerWaalsContact O-N 3.09Å; F25-W33 AromaticContact CE1-CE2 3.92Å; F25-W33 HydrophobicContact CE1-CZ2 4.08Å; F25-W33 AromaticContact CE1-NE1 3.61Å; F25-W33 AromaticContact CZ-CZ2 3.77Å; F25-W33 HydrophobicContact CZ-CZ2 3.77Å; F25-V48 HydrophobicContact CB-CG1 4.08Å; F25-V48 HydrophobicContact CD1-CG1 4.45Å; F25-V48 HydrophobicContact CD1-CG2 4.1Å; F25-L61 HydrophobicContact CB-CB 4.14Å; F25-L63 HydrophobicContact CE1-CD1 4.03Å; F25-L63 HydrophobicContact CE1-CD2 4.15Å; F25-L63 HydrophobicContact CE1-CG 3.59Å; F25-L63 HydrophobicContact CE2-CG 4.4Å; F25-L63 HydrophobicContact CZ-CB 4.38Å; F25-L63 HydrophobicContact CZ-CD1 3.67Å; F25-L63 HydrophobicContact CZ-CG 3.51Å; F25-F325 WeakPolarHBondContact CE2-O 3.42Å; F25-I328 HydrophobicContact CE2-CD1 4.15Å; F25-I328 HydrophobicContact CZ-CD1 4.13Å
26P90.2Very high93.8Very high28 Ų2847.2 Ų47.218%0.18227%0.27CS..THydrogen-bonded Turntrans-51-22.6174.8-34.833.1000117.4T24 I58T24-P26 WeakPolarHBondContact O-CD 3.43Å; P26-I58 HydrophobicContact CB-CG2 4Å; P26-I58 HydrophobicContact CG-CG2 4.45Å
27N87.8Confident94.6Very high159 Ų15948.1 Ų48.185%0.8526%0.26SS*.THydrogen-bonded Turntrans-125.713.2-177.8-62.9-90.5000112.8F25F25-N27 PolarHBondContact O-N 3.33Å
28E87.2Confident95Very high35 Ų3552.2 Ų52.216%0.16428%0.275CS..  trans-104.8138.1-174.4-172.656.5-88.200113.2E23 F25 N32 R76E23-E28 WeakPolarHBondContact OE1-CB 3.4Å; E23-E28 VanDerWaalsContact OE2-CG 3.24Å; E23-E28 WeakPolarHBondContact OE2-CG 3.35Å; F25-E28 HydrophobicContact CD1-CB 4.09Å; F25-E28 HydrophobicContact CD1-CG 4.3Å; F25-E28 PolarHBondContact O-N 2.66Å; F25-E28 VanDerWaalsContact O-N 3.09Å; E28-N32 WeakPolarHBondContact OE1-CB 3.34Å; E28-N32 PolarHBondContact OE1-ND2 2.69Å; E28-R76 IonicContact OE2-CZ 3.98Å; E28-R76 IonicContact OE2-NH1 3.79Å; E28-R76 PolarHBondContact OE2-NH1 2.66Å; E28-R76 IonicContact OE2-NH2 2.67Å; E28-R76 PolarHBondContact OE2-NH2 2.84Å
29S89.1Confident95.2Very high40 Ų4051.8 Ų51.828%0.2827%0.273SS..  trans-89.6136.6169.5-176.90000111E31 N32S29-E31 PolarHBondContact O-N 3.2Å; S29-E31 WeakPolarHBondContact OG-CB 3.46Å; S29-E31 VanDerWaalsContact OG-CG 3.32Å; S29-E31 WeakPolarHBondContact OG-CG 3.41Å; S29-E31 PolarHBondContact OG-N 2.99Å; S29-E31 VanDerWaalsContact OG-N 3.14Å; S29-E31 PolarHBondContact OG-OE2 3.49Å; S29-N32 PolarHBondContact O-N 2.7Å; S29-N32 VanDerWaalsContact O-N 3.1Å
30I94.5Very high95.2Very high50 Ų5054.1 Ų54.126%0.25630%0.295SS..G310 helixtrans-55.5-22.1167.7-168.661.8000112.3N32 W33 F46 V48 L63 I74I30-N32 VanDerWaalsContact C-N 3.31Å; I30-N32 PolarHBondContact O-N 3.18Å; I30-W33 PolarHBondContact O-N 2.98Å; I30-W33 VanDerWaalsContact O-N 3.12Å; I30-F46 HydrophobicContact CD1-CB 4.21Å; I30-V48 HydrophobicContact CB-CG2 4.25Å; I30-V48 HydrophobicContact CD1-CG2 4.45Å; I30-L63 HydrophobicContact CD1-CD2 3.47Å; I30-L63 VanDerWaalsContact CD1-CD2 3.47Å; I30-I74 HydrophobicContact CD1-CD1 3.91Å
31E94.4Very high95.2Very high167 Ų16759.6 Ų59.678%0.7832%0.321SS*.G310 helixtrans-67.9-25.6178.2-60.3168.6126.300113.7S29 W33S29-E31 PolarHBondContact O-N 3.2Å; S29-E31 WeakPolarHBondContact OG-CB 3.46Å; S29-E31 VanDerWaalsContact OG-CG 3.32Å; S29-E31 WeakPolarHBondContact OG-CG 3.41Å; S29-E31 PolarHBondContact OG-N 2.99Å; S29-E31 VanDerWaalsContact OG-N 3.14Å; S29-E31 PolarHBondContact OG-OE2 3.49Å; E31-W33 PolarHBondContact O-N 2.67Å
32N96.2Very high95.2Very high91 Ų9164.2 Ų64.249%0.48734%0.341SS..G310 helixtrans-75.4-12.2174.2-76.6-40.4000112.3E28 S29 I30 R76E28-N32 WeakPolarHBondContact OE1-CB 3.34Å; E28-N32 PolarHBondContact OE1-ND2 2.69Å; S29-N32 PolarHBondContact O-N 2.7Å; S29-N32 VanDerWaalsContact O-N 3.1Å; I30-N32 VanDerWaalsContact C-N 3.31Å; I30-N32 PolarHBondContact O-N 3.18Å; N32-R76 WeakPolarHBondContact O-CD 3.35Å
33W98.1Very high95.3Very high6 Ų663.3 Ų63.32%0.02333%0.331CS..EExtended strand (participates in β ladder)trans-102.6123.8174.8-69.977.6000110.5F21 E23 F25 I30 E31 Q35 L63 I74 R76 V312 F314 I328F21-W33 HydrophobicContact CZ-CH2 4.33Å; F21-W33 HydrophobicContact CZ-CZ2 4.06Å; E23-W33 HydrophobicContact CB-CZ2 4.48Å; E23-W33 HydrophobicContact CG-CZ2 4.1Å; F25-W33 AromaticContact CE1-CE2 3.92Å; F25-W33 HydrophobicContact CE1-CZ2 4.08Å; F25-W33 AromaticContact CE1-NE1 3.61Å; F25-W33 AromaticContact CZ-CZ2 3.77Å; F25-W33 HydrophobicContact CZ-CZ2 3.77Å; I30-W33 PolarHBondContact O-N 2.98Å; I30-W33 VanDerWaalsContact O-N 3.12Å; E31-W33 PolarHBondContact O-N 2.67Å; W33-Q35 PolarHBondContact O-N 3.3Å; W33-L63 HydrophobicContact CD2-CD1 3.77Å; W33-L63 HydrophobicContact CE3-CD1 3.62Å; W33-L63 HydrophobicContact CH2-CD1 3.86Å; W33-L63 HydrophobicContact CZ2-CD1 3.97Å; W33-L63 HydrophobicContact CZ3-CD1 3.67Å; W33-I74 HydrophobicContact CB-CD1 3.55Å; W33-I74 HydrophobicContact CB-CG1 3.84Å; W33-I74 HydrophobicContact CD2-CD1 4.41Å; W33-I74 HydrophobicContact CE3-CD1 4.17Å; W33-I74 HydrophobicContact CE3-CG1 4.08Å; W33-I74 HydrophobicContact CE3-CG2 4.42Å; W33-I74 HydrophobicContact CG-CD1 4.22Å; W33-R76 HydrophobicContact CD2-CB 3.64Å; W33-R76 HydrophobicContact CD2-CG 4.34Å; W33-R76 HydrophobicContact CE3-CB 3.53Å; W33-R76 HydrophobicContact CG-CB 4.37Å; W33-R76 HydrophobicContact CH2-CB 3.68Å; W33-R76 HydrophobicContact CH2-CG 4.47Å; W33-R76 HydrophobicContact CZ2-CB 3.8Å; W33-R76 HydrophobicContact CZ2-CG 4.16Å; W33-R76 HydrophobicContact CZ3-CB 3.55Å; W33-R76 VanDerWaalsContact NE1-NH1 3.17Å; W33-V312 HydrophobicContact CH2-CG1 4.36Å; W33-F314 HydrophobicContact CH2-CE2 4.39Å; W33-F314 HydrophobicContact CZ3-CD2 4.45Å; W33-F314 HydrophobicContact CZ3-CE2 4.23Å; W33-I328 HydrophobicContact CH2-CD1 3.76Å; W33-I328 HydrophobicContact CZ2-CD1 4.2Å
34V98.4Very high95.3Very high47 Ų4762.6 Ų62.629%0.28533%0.329SS..EExtended strand (participates in β ladder)trans-84.6105.9179-178.80000109.1I74 A75 P117 K118V34-I74 WeakPolarHBondContact O-CA 3.33Å; V34-A75 PolarHBondContact N-O 3.01Å; V34-A75 PolarHBondContact O-N 2.83Å; V34-P117 HydrophobicContact CB-CB 3.96Å; V34-P117 HydrophobicContact CB-CG 4.03Å; V34-P117 HydrophobicContact CG1-CB 3.94Å; V34-P117 HydrophobicContact CG1-CG 3.91Å; V34-P117 HydrophobicContact CG2-CG 4.29Å; V34-K118 HydrophobicContact CG1-CG 3.57Å
35Q98.4Very high95.5Very high52 Ų5264.3 Ų64.324%0.24333%0.334CS..EExtended strand (participates in β ladder)trans-69.5135.1168.2-62.6-166.449.800110.2W33 F46 I74W33-Q35 PolarHBondContact O-N 3.3Å; Q35-F46 PolarHBondContact NE2-O 3.17Å; Q35-I74 HydrophobicContact CG-CB 4.42Å; Q35-I74 HydrophobicContact CG-CD1 3.67Å; Q35-I74 HydrophobicContact CG-CG1 3.8Å
36S98.3Very high95.7Very high3 Ų364.3 Ų64.32%0.02133%0.334CS..  trans-70.2149.5174.3-175.40000110.4Y38 Q43 G73 K118 F120S36-Y38 WeakPolarHBondContact OG-CB 3.35Å; S36-Y38 PolarHBondContact OG-N 3.05Å; S36-Q43 VanDerWaalsContact O-CD 3.25Å; S36-Q43 WeakPolarHBondContact O-CG 3.39Å; S36-G73 WeakPolarHBondContact CB-O 3.24Å; S36-G73 PolarHBondContact N-O 2.6Å; S36-K118 PolarHBondContact OG-O 2.81Å; S36-F120 VanDerWaalsContact CB-O 3.23Å; S36-F120 WeakPolarHBondContact CB-O 3.28Å; S36-F120 PolarHBondContact OG-N 2.84Å; S36-F120 PolarHBondContact OG-O 2.82Å
37T97.9Very high96Very high102 Ų10266.6 Ų66.663%0.62634%0.341SS*.  trans-117.113.5170.460.70000111.8N39 A40 K118T37-N39 PolarHBondContact O-N 2.9Å; T37-A40 PolarHBondContact O-N 2.83Å; T37-K118 PolarHBondContact N-O 2.85Å; T37-K118 PolarHBondContact OG1-O 2.71Å
38Y98Very high96.5Very high114 Ų11460.9 Ų60.945%0.44731%0.312SS..THydrogen-bonded Turntrans-58.4-43.7-172.5-176.4-83.4000112.8S36 A40 K119 H121S36-Y38 WeakPolarHBondContact OG-CB 3.35Å; S36-Y38 PolarHBondContact OG-N 3.05Å; Y38-A40 VanDerWaalsContact C-N 3.26Å; Y38-A40 PolarHBondContact O-N 3.16Å; Y38-K119 HydrophobicContact CD2-CB 4.29Å; Y38-K119 WeakPolarHBondContact CD2-O 3.16Å; Y38-H121 HydrophobicContact CD1-CB 3.54Å; Y38-H121 AromaticContact CD1-CG 3.78Å; Y38-H121 HydrophobicContact CD2-CB 4.09Å; Y38-H121 AromaticContact CD2-CG 3.72Å; Y38-H121 AromaticContact CD2-ND1 3.47Å; Y38-H121 WeakPolarHBondContact CD2-ND1 3.35Å; Y38-H121 HydrophobicContact CE1-CB 3.88Å; Y38-H121 AromaticContact CE1-CD2 3.65Å; Y38-H121 AromaticContact CE1-CG 3.68Å; Y38-H121 HydrophobicContact CE2-CB 4.37Å; Y38-H121 AromaticContact CE2-CD2 3.77Å; Y38-H121 AromaticContact CE2-CE1 3.44Å; Y38-H121 VanDerWaalsContact CE2-CE1 3.44Å; Y38-H121 WeakPolarHBondContact CE2-CE1 3.22Å; Y38-H121 AromaticContact CE2-CG 3.59Å; Y38-H121 AromaticContact CE2-ND1 3.37Å; Y38-H121 WeakPolarHBondContact CE2-ND1 3.25Å; Y38-H121 AromaticContact CE2-NE2 3.69Å; Y38-H121 HydrophobicContact CG-CB 3.67Å; Y38-H121 AromaticContact CG-CG 3.81Å; Y38-H121 AromaticContact CG-ND1 3.99Å; Y38-H121 AromaticContact CZ-CD2 3.37Å; Y38-H121 AromaticContact CZ-CE1 3.83Å; Y38-H121 AromaticContact CZ-CG 3.57Å; Y38-H121 AromaticContact CZ-ND1 3.83Å; Y38-H121 AromaticContact CZ-NE2 3.56Å; Y38-H121 PolarHBondContact OH-CD2 3.09Å; Y38-H121 PolarHBondContact OH-NE2 3.03Å
39N97.2Very high96.9Very high29 Ų2962.4 Ų62.416%0.15532%0.319CS..THydrogen-bonded Turntrans-86.512.3-172.7-58.7-80.3000114.2T37 E41 K42 Q43 F71T37-N39 PolarHBondContact O-N 2.9Å; N39-E41 PolarHBondContact O-N 3.23Å; N39-K42 HydrophobicContact CB-CB 4.39Å; N39-K42 WeakPolarHBondContact O-CA 3.38Å; N39-K42 WeakPolarHBondContact O-CB 3.31Å; N39-K42 PolarHBondContact O-N 3.49Å; N39-Q43 HydrophobicContact CB-CB 4.16Å; N39-Q43 VanDerWaalsContact N-OE1 3.16Å; N39-Q43 PolarHBondContact ND2-OE1 2.8Å; N39-Q43 PolarHBondContact O-N 2.63Å; N39-F71 HydrophobicContact CB-CB 3.89Å; N39-F71 HydrophobicContact CB-CD2 4.25Å; N39-F71 HydrophobicContact CB-CG 4.37Å; N39-F71 VanDerWaalsContact CG-CB 3.42Å; N39-F71 WeakPolarHBondContact ND2-CB 3.22Å
40A96.3Very high97.2Very high66 Ų6661 Ų6155%0.54531%0.31SS..G310 helixtrans46.1-119.6178.300000113.1T37 Y38 K42 Q43T37-A40 PolarHBondContact O-N 2.83Å; Y38-A40 VanDerWaalsContact C-N 3.26Å; Y38-A40 PolarHBondContact O-N 3.16Å; A40-K42 PolarHBondContact O-N 2.85Å; A40-Q43 WeakPolarHBondContact O-CB 3.3Å; A40-Q43 PolarHBondContact O-N 2.84Å; A40-Q43 VanDerWaalsContact O-N 3.13Å
41E97Very high97.1Very high134 Ų13459.6 Ų59.663%0.62631%0.308SS*.G310 helixtrans-68.3-14.2-178.876.6-65.6157.500114.8N39N39-E41 PolarHBondContact O-N 3.23Å
42K97.7Very high97Very high114 Ų11458.3 Ų58.350%0.49630%0.299SS..G310 helixtrans-98.22.9176.3-60.1167.2-171.3158.40112.7N39 A40 R70 F71N39-K42 HydrophobicContact CB-CB 4.39Å; N39-K42 WeakPolarHBondContact O-CA 3.38Å; N39-K42 WeakPolarHBondContact O-CB 3.31Å; N39-K42 PolarHBondContact O-N 3.49Å; A40-K42 PolarHBondContact O-N 2.85Å; K42-R70 VanDerWaalsContact C-CD 3.46Å; K42-R70 WeakPolarHBondContact O-CD 3.47Å; K42-F71 HydrophobicContact CB-CD2 4.12Å; K42-F71 PolarHBondContact O-N 3.09Å
43Q98.2Very high96.7Very high30 Ų3056.5 Ų56.514%0.1429%0.294CS..BIsolated β-bridgetrans-73.2127170.9-16865.247.300109.7S36 N39 A40 F71 G73S36-Q43 VanDerWaalsContact O-CD 3.25Å; S36-Q43 WeakPolarHBondContact O-CG 3.39Å; N39-Q43 HydrophobicContact CB-CB 4.16Å; N39-Q43 VanDerWaalsContact N-OE1 3.16Å; N39-Q43 PolarHBondContact ND2-OE1 2.8Å; N39-Q43 PolarHBondContact O-N 2.63Å; A40-Q43 WeakPolarHBondContact O-CB 3.3Å; A40-Q43 PolarHBondContact O-N 2.84Å; A40-Q43 VanDerWaalsContact O-N 3.13Å; Q43-F71 CarbonylContact C-O 3.51Å; Q43-F71 WeakPolarHBondContact CA-O 3.24Å; Q43-F71 PolarHBondContact NE2-O 2.95Å; Q43-G73 VanDerWaalsContact NE2-N 3.13Å
44G98.1Very high96.5Very high3 Ų358.2 Ų58.23%0.03131%0.305CS..PPolyproline II helixtrans-89.5152.7172.300000111.9Q67 F71 Y72G44-Q67 VanDerWaalsContact CA-OE1 3.31Å; G44-F71 PolarHBondContact N-O 3.34Å; G44-Y72 VanDerWaalsContact C-CE1 3.49Å
45E98Very high96.3Very high79 Ų7958.9 Ų58.937%0.36931%0.309SS..PPolyproline II helixtrans-98.6130.3-177.8-173.1-169.4-172.200110.7K47 T66E45-K47 WeakPolarHBondContact OE1-CE 3.06Å; E45-K47 IonicContact OE1-NZ 2.66Å; E45-K47 PolarHBondContact OE1-NZ 3.25Å; E45-K47 WeakPolarHBondContact OE2-CE 3.43Å; E45-K47 IonicContact OE2-NZ 3.52Å; E45-K47 PolarHBondContact OE2-NZ 3Å; E45-T66 WeakPolarHBondContact O-CG2 3.48Å; E45-T66 PolarHBondContact O-N 2.82Å; E45-T66 PolarHBondContact O-OG1 3.01Å
46F98.3Very high96.1Very high1 Ų158.4 Ų58.40%0.00431%0.309CS..EExtended strand (participates in β ladder)trans-88.4144.5166.6-74.9-87.5000111.6I30 Q35 L63 K64 T65 Y72 I74 F314 L316 F325I30-F46 HydrophobicContact CD1-CB 4.21Å; Q35-F46 PolarHBondContact NE2-O 3.17Å; F46-L63 HydrophobicContact CB-CD2 4.27Å; F46-L63 HydrophobicContact CD1-CB 4.05Å; F46-K64 WeakPolarHBondContact CA-O 2.99Å; F46-T65 HydrophobicContact CD1-CG2 4.1Å; F46-T65 HydrophobicContact CE1-CG2 3.56Å; F46-T65 HydrophobicContact CZ-CG2 4.05Å; F46-Y72 HydrophobicContact CD2-CD1 4Å; F46-Y72 HydrophobicContact CE1-CD1 4.45Å; F46-Y72 AromaticContact CE2-CD1 3.78Å; F46-Y72 HydrophobicContact CE2-CD1 3.78Å; F46-Y72 HydrophobicContact CE2-CG 4.19Å; F46-Y72 HydrophobicContact CG-CD1 4.46Å; F46-Y72 HydrophobicContact CZ-CD1 4.02Å; F46-Y72 HydrophobicContact CZ-CG 4.23Å; F46-I74 HydrophobicContact CB-CD1 3.88Å; F46-I74 HydrophobicContact CD1-CG2 4.45Å; F46-I74 HydrophobicContact CD2-CB 3.61Å; F46-I74 HydrophobicContact CD2-CD1 3.95Å; F46-I74 HydrophobicContact CD2-CG1 4.34Å; F46-I74 HydrophobicContact CD2-CG2 3.65Å; F46-I74 HydrophobicContact CE1-CG2 4.18Å; F46-I74 HydrophobicContact CE2-CB 3.58Å; F46-I74 HydrophobicContact CE2-CG2 3.3Å; F46-I74 HydrophobicContact CG-CB 4.41Å; F46-I74 HydrophobicContact CG-CD1 4Å; F46-I74 HydrophobicContact CG-CG2 4.19Å; F46-I74 HydrophobicContact CZ-CB 4.39Å; F46-I74 HydrophobicContact CZ-CG2 3.61Å; F46-F314 HydrophobicContact CZ-CB 3.96Å; F46-L316 HydrophobicContact CZ-CD1 4.44Å; F46-F325 HydrophobicContact CE1-CD2 4.09Å; F46-F325 HydrophobicContact CE1-CE2 4.11Å
47K97.4Very high95.9Very high77 Ų7762.8 Ų62.834%0.33534%0.337SS..EExtended strand (participates in β ladder)trans-132156.8170.4-66.1-177.7-175.51640110.6E45 E49 G62 L63 K64 T66E45-K47 WeakPolarHBondContact OE1-CE 3.06Å; E45-K47 IonicContact OE1-NZ 2.66Å; E45-K47 PolarHBondContact OE1-NZ 3.25Å; E45-K47 WeakPolarHBondContact OE2-CE 3.43Å; E45-K47 IonicContact OE2-NZ 3.52Å; E45-K47 PolarHBondContact OE2-NZ 3Å; K47-E49 HydrophobicContact CB-CG 4.11Å; K47-E49 PolarHBondContact O-N 3.37Å; K47-G62 VanDerWaalsContact O-O 3.1Å; K47-L63 WeakPolarHBondContact O-CA 3.23Å; K47-K64 PolarHBondContact N-O 2.71Å; K47-K64 PolarHBondContact O-N 2.89Å; K47-T66 HydrophobicContact CB-CG2 4.2Å; K47-T66 HydrophobicContact CD-CG2 3.98Å; K47-T66 HydrophobicContact CG-CG2 3.95Å
48V97.6Very high95.8Very high38 Ų3862.9 Ų62.923%0.2333%0.333CS..EExtended strand (participates in β ladder)trans-86.8103.4168.7178.80000107.4F25 I30 L61 G62 L63F25-V48 HydrophobicContact CB-CG1 4.08Å; F25-V48 HydrophobicContact CD1-CG1 4.45Å; F25-V48 HydrophobicContact CD1-CG2 4.1Å; I30-V48 HydrophobicContact CB-CG2 4.25Å; I30-V48 HydrophobicContact CD1-CG2 4.45Å; V48-L61 HydrophobicContact CG1-CB 3.98Å; V48-L61 HydrophobicContact CG1-CD1 4.45Å; V48-L61 HydrophobicContact CG1-CD2 4.27Å; V48-L61 HydrophobicContact CG1-CG 4.47Å; V48-G62 WeakPolarHBondContact CA-O 3.43Å; V48-L63 HydrophobicContact CG2-CD2 4.47Å
49E96.1Very high95.6Very high68 Ų6862.1 Ų62.132%0.31833%0.333SS..EExtended strand (participates in β ladder)trans-145.2146.2-174.8-79.8-176.4-145.400110.8K47 G62 K64K47-E49 HydrophobicContact CB-CG 4.11Å; K47-E49 PolarHBondContact O-N 3.37Å; E49-G62 PolarHBondContact N-O 2.95Å; E49-G62 PolarHBondContact O-N 2.96Å; E49-K64 HydrophobicContact CB-CB 4.05Å; E49-K64 HydrophobicContact CB-CD 3.65Å; E49-K64 HydrophobicContact CG-CD 4.42Å; E49-K64 VanDerWaalsContact OE2-CD 3.31Å; E49-K64 WeakPolarHBondContact OE2-CD 3.27Å; E49-K64 WeakPolarHBondContact OE2-CE 3.14Å; E49-K64 IonicContact OE2-NZ 3.58Å; E49-K64 PolarHBondContact OE2-NZ 2.71Å
50A95Very high95.5Very high11 Ų1161.1 Ų61.19%0.09133%0.328CS..  trans-92.54.4-178.700000114.6P54 D60 L61A50-P54 HydrophobicContact CB-CB 3.86Å; A50-P54 HydrophobicContact CB-CG 4.17Å; A50-D60 WeakPolarHBondContact CA-O 3.29Å; A50-D60 HydrophobicContact CB-CB 4.06Å; A50-L61 HydrophobicContact CB-CD2 4.07Å; A50-L61 HydrophobicContact CB-CG 4.45Å
51G93.4Very high95.5Very high20 Ų2059.8 Ų59.821%0.20631%0.311CS..  trans83.7-174.4-17700000114.8S53 D98G51-S53 VanDerWaalsContact C-N 3.3Å; G51-D98 WeakPolarHBondContact CA-OD1 3.29Å
52K92.5Very high95.6Very high140 Ų14053.4 Ų53.461%0.60928%0.282SS*.SBendtrans-76.9-14.9-179.5-62.7156.7-167.4163.50113.6D98K52-D98 WeakPolarHBondContact CB-OD1 3.43Å; K52-D98 VanDerWaalsContact CE-OD2 3.24Å; K52-D98 WeakPolarHBondContact CE-OD2 3.35Å; K52-D98 WeakPolarHBondContact CG-OD1 3.47Å; K52-D98 WeakPolarHBondContact CG-OD2 3.48Å; K52-D98 PolarHBondContact N-OD1 3.35Å; K52-D98 PolarHBondContact NZ-O 2.73Å; K52-D98 IonicContact NZ-OD2 2.92Å
53S89.6Confident95.6Very high53 Ų5348 Ų4837%0.37126%0.258SS..SBendtrans-154.874.8-177.2-86.30000110G51 K96 K355G51-S53 VanDerWaalsContact C-N 3.3Å; S53-K96 PolarHBondContact O-NZ 3.26Å; S53-K355 PolarHBondContact OG-NZ 3.24Å
54P93.3Very high95.6Very high41 Ų4147.6 Ų47.627%0.26626%0.256SS..  trans-67.3154.5160.731.4-35.1000111A50 P57 D60A50-P54 HydrophobicContact CB-CB 3.86Å; A50-P54 HydrophobicContact CB-CG 4.17Å; P54-P57 HydrophobicContact CG-CB 4.35Å; P54-P57 HydrophobicContact CG-CG 4.18Å; P54-D60 VanDerWaalsContact CA-OD2 3.3Å; P54-D60 WeakPolarHBondContact CA-OD2 3.43Å; P54-D60 HydrophobicContact CB-CB 3.83Å; P54-D60 WeakPolarHBondContact CB-OD2 3.28Å
55V93.7Very high95.6Very high61 Ų6147.5 Ų47.537%0.3725%0.254SS..SBendtrans-76.8-40.3159.21790000109.4D60 R348 A351 E352V55-D60 WeakPolarHBondContact CA-OD2 3.06Å; V55-D60 WeakPolarHBondContact CB-OD2 3.24Å; V55-D60 PolarHBondContact N-OD2 3.06Å; V55-R348 HydrophobicContact CG2-CG 4.3Å; V55-A351 HydrophobicContact CB-CB 4.36Å; V55-A351 HydrophobicContact CG1-CB 3.56Å; V55-A351 HydrophobicContact CG2-CB 3.79Å; V55-E352 HydrophobicContact CG2-CG 3.75Å
56D94.7Very high95.6Very high43 Ų4345.5 Ų45.523%0.2325%0.248CC..SBendtrans-133.1109.6178.8-166-51.7000110.2I58 E59 D60 K347D56-I58 PolarHBondContact O-N 2.83Å; D56-I58 PolarHBondContact OD1-N 3.36Å; D56-E59 HydrophobicContact CB-CB 3.99Å; D56-E59 HydrophobicContact CB-CG 4.5Å; D56-E59 PolarHBondContact O-N 3.2Å; D56-E59 PolarHBondContact OD1-N 3.49Å; D56-E59 VanDerWaalsContact OD1-N 3.13Å; D56-D60 PolarHBondContact N-OD2 2.81Å; D56-D60 WeakPolarHBondContact O-CB 3.27Å; D56-D60 PolarHBondContact O-N 2.71Å; D56-K347 IonicContact OD2-NZ 2.76Å
57P94.2Very high95.6Very high94 Ų9448.4 Ų48.461%0.6126%0.261SS*.THydrogen-bonded Turntrans-62.3-10.4-173.6-25.735.1000116.4P54P54-P57 HydrophobicContact CG-CB 4.35Å; P54-P57 HydrophobicContact CG-CG 4.18Å
58I94.8Very high95.6Very high104 Ų10448.4 Ų48.453%0.53327%0.265SS..THydrogen-bonded Turntrans-107.2-52.3176.5-63.5173.5000109.7P26 D56 D60 L61P26-I58 HydrophobicContact CB-CG2 4Å; P26-I58 HydrophobicContact CG-CG2 4.45Å; D56-I58 PolarHBondContact O-N 2.83Å; D56-I58 PolarHBondContact OD1-N 3.36Å; I58-D60 VanDerWaalsContact C-N 3.26Å; I58-D60 PolarHBondContact O-N 3.39Å; I58-L61 WeakPolarHBondContact O-CD1 3.39Å; I58-L61 VanDerWaalsContact O-CG 3.29Å; I58-L61 WeakPolarHBondContact O-CG 3.44Å; I58-L61 PolarHBondContact O-N 2.7Å
59E94Very high95.6Very high98 Ų9848.8 Ų48.846%0.45827%0.272SS..THydrogen-bonded Turntrans-72.9-15.3-175.9-55.5-69.8122.100113.5D56D56-E59 HydrophobicContact CB-CB 3.99Å; D56-E59 HydrophobicContact CB-CG 4.5Å; D56-E59 PolarHBondContact O-N 3.2Å; D56-E59 PolarHBondContact OD1-N 3.49Å; D56-E59 VanDerWaalsContact OD1-N 3.13Å
60D95.4Very high95.7Very high8 Ų849.3 Ų49.34%0.04327%0.271CS..THydrogen-bonded Turntrans-94.53.9177.6-68.1-16.6000114.9A50 P54 V55 D56 I58 R348A50-D60 WeakPolarHBondContact CA-O 3.29Å; A50-D60 HydrophobicContact CB-CB 4.06Å; P54-D60 VanDerWaalsContact CA-OD2 3.3Å; P54-D60 WeakPolarHBondContact CA-OD2 3.43Å; P54-D60 HydrophobicContact CB-CB 3.83Å; P54-D60 WeakPolarHBondContact CB-OD2 3.28Å; V55-D60 WeakPolarHBondContact CA-OD2 3.06Å; V55-D60 WeakPolarHBondContact CB-OD2 3.24Å; V55-D60 PolarHBondContact N-OD2 3.06Å; D56-D60 PolarHBondContact N-OD2 2.81Å; D56-D60 WeakPolarHBondContact O-CB 3.27Å; D56-D60 PolarHBondContact O-N 2.71Å; I58-D60 VanDerWaalsContact C-N 3.26Å; I58-D60 PolarHBondContact O-N 3.39Å; D60-R348 PolarHBondContact O-NH2 2.64Å; D60-R348 WeakPolarHBondContact OD1-CD 3.46Å; D60-R348 WeakPolarHBondContact OD1-CG 3.14Å; D60-R348 IonicContact OD1-CZ 2.77Å; D60-R348 IonicContact OD1-NE 2.61Å; D60-R348 PolarHBondContact OD1-NE 2.92Å; D60-R348 IonicContact OD1-NH1 3.11Å
61L97.4Very high95.9Very high39 Ų3952.3 Ų52.320%0.20428%0.282CS..  trans-57.6143.1177.1-73171.4000111.1F25 V48 A50 I58 D326F25-L61 HydrophobicContact CB-CB 4.14Å; V48-L61 HydrophobicContact CG1-CB 3.98Å; V48-L61 HydrophobicContact CG1-CD1 4.45Å; V48-L61 HydrophobicContact CG1-CD2 4.27Å; V48-L61 HydrophobicContact CG1-CG 4.47Å; A50-L61 HydrophobicContact CB-CD2 4.07Å; A50-L61 HydrophobicContact CB-CG 4.45Å; I58-L61 WeakPolarHBondContact O-CD1 3.39Å; I58-L61 VanDerWaalsContact O-CG 3.29Å; I58-L61 WeakPolarHBondContact O-CG 3.44Å; I58-L61 PolarHBondContact O-N 2.7Å; L61-D326 VanDerWaalsContact O-CG 3.31Å
62G97.7Very high96.1Very high0 Ų051.4 Ų51.40%027%0.272CS..EExtended strand (participates in β ladder)trans-164.4173.6174.700000113K47 V48 E49 K64 F325K47-G62 VanDerWaalsContact O-O 3.1Å; V48-G62 WeakPolarHBondContact CA-O 3.43Å; E49-G62 PolarHBondContact N-O 2.95Å; E49-G62 PolarHBondContact O-N 2.96Å; G62-K64 PolarHBondContact O-N 3.25Å; G62-F325 CarbonylContact C-O 3.59Å; G62-F325 WeakPolarHBondContact CA-O 3.36Å
63L97.9Very high96.4Very high0 Ų044.7 Ų44.70%024%0.243CC..EExtended strand (participates in β ladder)trans-69.1102175.2-75.3171.9000110.3F25 I30 W33 F46 K47 V48 I74 F314 I324 F325F25-L63 HydrophobicContact CE1-CD1 4.03Å; F25-L63 HydrophobicContact CE1-CD2 4.15Å; F25-L63 HydrophobicContact CE1-CG 3.59Å; F25-L63 HydrophobicContact CE2-CG 4.4Å; F25-L63 HydrophobicContact CZ-CB 4.38Å; F25-L63 HydrophobicContact CZ-CD1 3.67Å; F25-L63 HydrophobicContact CZ-CG 3.51Å; I30-L63 HydrophobicContact CD1-CD2 3.47Å; I30-L63 VanDerWaalsContact CD1-CD2 3.47Å; W33-L63 HydrophobicContact CD2-CD1 3.77Å; W33-L63 HydrophobicContact CE3-CD1 3.62Å; W33-L63 HydrophobicContact CH2-CD1 3.86Å; W33-L63 HydrophobicContact CZ2-CD1 3.97Å; W33-L63 HydrophobicContact CZ3-CD1 3.67Å; F46-L63 HydrophobicContact CB-CD2 4.27Å; F46-L63 HydrophobicContact CD1-CB 4.05Å; K47-L63 WeakPolarHBondContact O-CA 3.23Å; V48-L63 HydrophobicContact CG2-CD2 4.47Å; L63-I74 HydrophobicContact CD1-CD1 4.37Å; L63-I74 HydrophobicContact CD2-CD1 3.86Å; L63-F314 HydrophobicContact CD1-CD2 4.25Å; L63-F314 HydrophobicContact CD1-CE2 4.01Å; L63-I324 WeakPolarHBondContact O-CA 3.27Å; L63-F325 HydrophobicContact CB-CB 4.31Å; L63-F325 PolarHBondContact N-O 3.07Å; L63-F325 VanDerWaalsContact O-CD2 3.31Å; L63-F325 WeakPolarHBondContact O-CD2 3.26Å; L63-F325 PolarHBondContact O-N 2.82Å
64K98.1Very high96.9Very high22 Ų2242.2 Ų42.210%0.09623%0.226CC..EExtended strand (participates in β ladder)trans-98.3131.3-179.7-174.7175172.9-1670111.9F46 K47 E49 G62 D98 S323 I324F46-K64 WeakPolarHBondContact CA-O 2.99Å; K47-K64 PolarHBondContact N-O 2.71Å; K47-K64 PolarHBondContact O-N 2.89Å; E49-K64 HydrophobicContact CB-CB 4.05Å; E49-K64 HydrophobicContact CB-CD 3.65Å; E49-K64 HydrophobicContact CG-CD 4.42Å; E49-K64 VanDerWaalsContact OE2-CD 3.31Å; E49-K64 WeakPolarHBondContact OE2-CD 3.27Å; E49-K64 WeakPolarHBondContact OE2-CE 3.14Å; E49-K64 IonicContact OE2-NZ 3.58Å; E49-K64 PolarHBondContact OE2-NZ 2.71Å; G62-K64 PolarHBondContact O-N 3.25Å; K64-D98 WeakPolarHBondContact CE-OD2 3.3Å; K64-D98 IonicContact NZ-OD2 2.95Å; K64-D98 PolarHBondContact NZ-OD2 2.89Å; K64-S323 CarbonylContact C-O 3.59Å; K64-S323 VanDerWaalsContact CA-O 3.28Å; K64-S323 WeakPolarHBondContact CA-O 3.39Å; K64-I324 HydrophobicContact CB-CG1 4.03Å; K64-I324 HydrophobicContact CD-CD1 4.25Å; K64-I324 HydrophobicContact CD-CG1 4.1Å; K64-I324 HydrophobicContact CG-CG1 3.85Å
65T98.5Very high97.1Very high0 Ų040.2 Ų40.20%021%0.213CC..EExtended strand (participates in β ladder)trans-76.4135.5167.859.80000110.4F46 Y72 L316 Q318 G322 S323 F325F46-T65 HydrophobicContact CD1-CG2 4.1Å; F46-T65 HydrophobicContact CE1-CG2 3.56Å; F46-T65 HydrophobicContact CZ-CG2 4.05Å; T65-Y72 HydrophobicContact CG2-CD1 3.64Å; T65-Y72 HydrophobicContact CG2-CD2 4.04Å; T65-Y72 HydrophobicContact CG2-CE1 3.79Å; T65-Y72 HydrophobicContact CG2-CE2 4.17Å; T65-Y72 HydrophobicContact CG2-CG 3.77Å; T65-L316 HydrophobicContact CG2-CD1 4.39Å; T65-Q318 VanDerWaalsContact CB-OE1 3.25Å; T65-Q318 PolarHBondContact OG1-OE1 2.69Å; T65-G322 WeakPolarHBondContact O-CA 3.38Å; T65-G322 PolarHBondContact O-N 3.05Å; T65-G322 PolarHBondContact OG1-N 2.97Å; T65-S323 PolarHBondContact N-O 3Å; T65-S323 PolarHBondContact OG1-N 3.04Å; T65-S323 PolarHBondContact OG1-O 2.95Å; T65-F325 HydrophobicContact CG2-CE2 4.15Å
66T98Very high97.3Very high37 Ų3739.4 Ų39.423%0.22720%0.203CC..  trans-110-45.7-165.361.20000115.9E45 K47 Y72 S321E45-T66 WeakPolarHBondContact O-CG2 3.48Å; E45-T66 PolarHBondContact O-N 2.82Å; E45-T66 PolarHBondContact O-OG1 3.01Å; K47-T66 HydrophobicContact CB-CG2 4.2Å; K47-T66 HydrophobicContact CD-CG2 3.98Å; K47-T66 HydrophobicContact CG-CG2 3.95Å; T66-Y72 PolarHBondContact N-OH 2.9Å; T66-Y72 VanDerWaalsContact N-OH 3.1Å; T66-S321 VanDerWaalsContact C-OG 3.29Å; T66-S321 PolarHBondContact O-OG 2.98Å
67Q98.1Very high97.5Very high63 Ų6342.8 Ų42.829%0.29422%0.216SC..SBendtrans-104137.9-178.1-44.789.8-0.800114.3G44 R70 Y72G44-Q67 VanDerWaalsContact CA-OE1 3.31Å; Q67-R70 HydrophobicContact CB-CG 4.01Å; Q67-Y72 PolarHBondContact N-OH 2.81Å; Q67-Y72 PolarHBondContact O-OH 2.91Å
68D98.1Very high97.6Very high77 Ų7738.3 Ų38.341%0.41219%0.187SC..SBendtrans-66.9152.1175.9-74.4-26000113.5R70 K99 V319 D320 S321D68-R70 PolarHBondContact O-NH1 3.38Å; D68-K99 WeakPolarHBondContact OD1-CE 3.1Å; D68-K99 IonicContact OD1-NZ 2.71Å; D68-K99 PolarHBondContact OD1-NZ 2.6Å; D68-K99 IonicContact OD2-NZ 3.62Å; D68-K99 PolarHBondContact OD2-NZ 3.1Å; D68-V319 WeakPolarHBondContact CA-O 3.44Å; D68-V319 WeakPolarHBondContact CB-O 3.4Å; D68-D320 WeakPolarHBondContact OD1-CA 3.43Å; D68-S321 PolarHBondContact OD1-N 3.33Å; D68-S321 PolarHBondContact OD1-OG 2.66Å
69A97.8Very high97.7Very high45 Ų4538.7 Ų38.737%0.37220%0.199SC..SBendtrans50.463.2-176.600000112.9W317 Q318 V319A69-W317 HydrophobicContact CB-CH2 4.07Å; A69-Q318 CarbonylContact C-O 3.54Å; A69-Q318 WeakPolarHBondContact CA-O 3.34Å; A69-Q318 PolarHBondContact N-O 3.32Å; A69-V319 PolarHBondContact N-O 2.93Å
70R98.3Very high97.7Very high80 Ų8039.3 Ų39.330%0.30220%0.202SC..EExtended strand (participates in β ladder)trans-136.8153.2-179.7-71.7-61177.7-66.1-4.7113.3K42 Q67 D68 Y72 W317 Q318K42-R70 VanDerWaalsContact C-CD 3.46Å; K42-R70 WeakPolarHBondContact O-CD 3.47Å; Q67-R70 HydrophobicContact CB-CG 4.01Å; D68-R70 PolarHBondContact O-NH1 3.38Å; R70-Y72 HydrophobicContact CB-CD2 4.29Å; R70-Y72 HydrophobicContact CB-CE2 3.67Å; R70-W317 VanDerWaalsContact C-CE3 3.48Å; R70-W317 VanDerWaalsContact O-CE3 3.31Å; R70-Q318 PolarHBondContact N-O 2.94Å; R70-Q318 PolarHBondContact O-N 2.72Å
71F98.4Very high97.8Very high74 Ų7441.8 Ų41.833%0.32522%0.218SC..EExtended strand (participates in β ladder)trans-86.9125.6162.6-66.1-80.3000109.1N39 K42 Q43 G44 L316 W317N39-F71 HydrophobicContact CB-CB 3.89Å; N39-F71 HydrophobicContact CB-CD2 4.25Å; N39-F71 HydrophobicContact CB-CG 4.37Å; N39-F71 VanDerWaalsContact CG-CB 3.42Å; N39-F71 WeakPolarHBondContact ND2-CB 3.22Å; K42-F71 HydrophobicContact CB-CD2 4.12Å; K42-F71 PolarHBondContact O-N 3.09Å; Q43-F71 CarbonylContact C-O 3.51Å; Q43-F71 WeakPolarHBondContact CA-O 3.24Å; Q43-F71 PolarHBondContact NE2-O 2.95Å; G44-F71 PolarHBondContact N-O 3.34Å; F71-L316 CarbonylContact C-O 3.58Å; F71-L316 WeakPolarHBondContact CA-O 3.49Å; F71-W317 HydrophobicContact CD1-CB 4.2Å; F71-W317 AromaticContact CD1-CE3 3.74Å; F71-W317 HydrophobicContact CD1-CE3 3.74Å; F71-W317 AromaticContact CD2-CE3 3.88Å; F71-W317 HydrophobicContact CD2-CE3 3.88Å; F71-W317 AromaticContact CD2-CZ3 3.93Å; F71-W317 HydrophobicContact CD2-CZ3 3.93Å; F71-W317 HydrophobicContact CE1-CB 4.12Å; F71-W317 HydrophobicContact CE1-CD2 4.2Å; F71-W317 AromaticContact CE1-CE3 3.65Å; F71-W317 HydrophobicContact CE1-CE3 3.65Å; F71-W317 HydrophobicContact CE1-CG 4.41Å; F71-W317 HydrophobicContact CE1-CZ3 4.47Å; F71-W317 AromaticContact CE2-CE3 3.79Å; F71-W317 HydrophobicContact CE2-CE3 3.79Å; F71-W317 AromaticContact CE2-CZ3 3.78Å; F71-W317 HydrophobicContact CE2-CZ3 3.78Å; F71-W317 AromaticContact CG-CE3 3.85Å; F71-W317 HydrophobicContact CG-CE3 3.85Å; F71-W317 HydrophobicContact CG-CZ3 4.33Å; F71-W317 HydrophobicContact CZ-CD2 4.37Å; F71-W317 AromaticContact CZ-CE3 3.67Å; F71-W317 HydrophobicContact CZ-CE3 3.67Å; F71-W317 HydrophobicContact CZ-CZ3 4.07Å
72Y98.6Very high97.9Very high0 Ų040.8 Ų40.80%021%0.212CC..EExtended strand (participates in β ladder)trans-103144.9175.3-72.8-86.7000109.5G44 F46 T65 T66 Q67 R70 D315 L316 Q318G44-Y72 VanDerWaalsContact C-CE1 3.49Å; F46-Y72 HydrophobicContact CD2-CD1 4Å; F46-Y72 HydrophobicContact CE1-CD1 4.45Å; F46-Y72 AromaticContact CE2-CD1 3.78Å; F46-Y72 HydrophobicContact CE2-CD1 3.78Å; F46-Y72 HydrophobicContact CE2-CG 4.19Å; F46-Y72 HydrophobicContact CG-CD1 4.46Å; F46-Y72 HydrophobicContact CZ-CD1 4.02Å; F46-Y72 HydrophobicContact CZ-CG 4.23Å; T65-Y72 HydrophobicContact CG2-CD1 3.64Å; T65-Y72 HydrophobicContact CG2-CD2 4.04Å; T65-Y72 HydrophobicContact CG2-CE1 3.79Å; T65-Y72 HydrophobicContact CG2-CE2 4.17Å; T65-Y72 HydrophobicContact CG2-CG 3.77Å; T66-Y72 PolarHBondContact N-OH 2.9Å; T66-Y72 VanDerWaalsContact N-OH 3.1Å; Q67-Y72 PolarHBondContact N-OH 2.81Å; Q67-Y72 PolarHBondContact O-OH 2.91Å; R70-Y72 HydrophobicContact CB-CD2 4.29Å; R70-Y72 HydrophobicContact CB-CE2 3.67Å; Y72-D315 CarbonylContact O-C 3.46Å; Y72-D315 VanDerWaalsContact O-CA 3.27Å; Y72-D315 WeakPolarHBondContact O-CA 3.23Å; Y72-L316 PolarHBondContact N-O 3.33Å; Y72-L316 PolarHBondContact O-N 2.99Å; Y72-Q318 HydrophobicContact CD2-CB 4.26Å; Y72-Q318 HydrophobicContact CD2-CG 4.25Å; Y72-Q318 HydrophobicContact CE2-CB 4.15Å
73G98.4Very high97.9Very high0 Ų042.6 Ų42.60%023%0.225CC..EExtended strand (participates in β ladder)trans-157119177.600000109S36 Q43 F314S36-G73 WeakPolarHBondContact CB-O 3.24Å; S36-G73 PolarHBondContact N-O 2.6Å; Q43-G73 VanDerWaalsContact NE2-N 3.13Å; G73-F314 CarbonylContact C-O 3.25Å; G73-F314 VanDerWaalsContact CA-O 3.26Å; G73-F314 WeakPolarHBondContact CA-O 3.44Å
74I98.7Very high97.9Very high0 Ų042.6 Ų42.60%023%0.225CC..EExtended strand (participates in β ladder)trans-151.6142.1177.9-164174.7000110I30 W33 V34 Q35 F46 L63 F120 G313 F314I30-I74 HydrophobicContact CD1-CD1 3.91Å; W33-I74 HydrophobicContact CB-CD1 3.55Å; W33-I74 HydrophobicContact CB-CG1 3.84Å; W33-I74 HydrophobicContact CD2-CD1 4.41Å; W33-I74 HydrophobicContact CE3-CD1 4.17Å; W33-I74 HydrophobicContact CE3-CG1 4.08Å; W33-I74 HydrophobicContact CE3-CG2 4.42Å; W33-I74 HydrophobicContact CG-CD1 4.22Å; V34-I74 WeakPolarHBondContact O-CA 3.33Å; Q35-I74 HydrophobicContact CG-CB 4.42Å; Q35-I74 HydrophobicContact CG-CD1 3.67Å; Q35-I74 HydrophobicContact CG-CG1 3.8Å; F46-I74 HydrophobicContact CB-CD1 3.88Å; F46-I74 HydrophobicContact CD1-CG2 4.45Å; F46-I74 HydrophobicContact CD2-CB 3.61Å; F46-I74 HydrophobicContact CD2-CD1 3.95Å; F46-I74 HydrophobicContact CD2-CG1 4.34Å; F46-I74 HydrophobicContact CD2-CG2 3.65Å; F46-I74 HydrophobicContact CE1-CG2 4.18Å; F46-I74 HydrophobicContact CE2-CB 3.58Å; F46-I74 HydrophobicContact CE2-CG2 3.3Å; F46-I74 HydrophobicContact CG-CB 4.41Å; F46-I74 HydrophobicContact CG-CD1 4Å; F46-I74 HydrophobicContact CG-CG2 4.19Å; F46-I74 HydrophobicContact CZ-CB 4.39Å; F46-I74 HydrophobicContact CZ-CG2 3.61Å; L63-I74 HydrophobicContact CD1-CD1 4.37Å; L63-I74 HydrophobicContact CD2-CD1 3.86Å; I74-F120 WeakPolarHBondContact O-CE1 3.4Å; I74-G313 CarbonylContact O-C 3.53Å; I74-G313 WeakPolarHBondContact O-CA 3.48Å; I74-F314 HydrophobicContact CG2-CB 4.07Å; I74-F314 HydrophobicContact CG2-CD2 3.96Å; I74-F314 PolarHBondContact N-O 2.81Å; I74-F314 PolarHBondContact O-N 3.38Å
75A98.6Very high97.8Very high0 Ų047 Ų470%024%0.241CC..EExtended strand (participates in β ladder)trans-142.4139.9174.600000112.7V34 L111 P117 F120 Y311 V312V34-A75 PolarHBondContact N-O 3.01Å; V34-A75 PolarHBondContact O-N 2.83Å; A75-L111 HydrophobicContact CB-CD1 4.15Å; A75-P117 HydrophobicContact CB-CB 3.94Å; A75-F120 HydrophobicContact CB-CD1 4.24Å; A75-Y311 HydrophobicContact CB-CD1 4.3Å; A75-V312 CarbonylContact C-O 3.57Å; A75-V312 WeakPolarHBondContact CA-O 3.49Å
76R98.2Very high97.8Very high43 Ų4349.7 Ų49.716%0.16227%0.269CS..EExtended strand (participates in β ladder)trans-102133.4170.7-178.859.5171-81.27.3109.5F21 E23 E28 N32 W33 Y311 V312F21-R76 HydrophobicContact CE2-CB 4.35Å; F21-R76 HydrophobicContact CE2-CG 3.49Å; F21-R76 VanDerWaalsContact CE2-CG 3.49Å; F21-R76 HydrophobicContact CZ-CB 4.32Å; F21-R76 HydrophobicContact CZ-CG 3.76Å; E23-R76 IonicContact OE2-CZ 3.4Å; E23-R76 IonicContact OE2-NH1 2.81Å; E23-R76 PolarHBondContact OE2-NH1 3.17Å; E28-R76 IonicContact OE2-CZ 3.98Å; E28-R76 IonicContact OE2-NH1 3.79Å; E28-R76 PolarHBondContact OE2-NH1 2.66Å; E28-R76 IonicContact OE2-NH2 2.67Å; E28-R76 PolarHBondContact OE2-NH2 2.84Å; N32-R76 WeakPolarHBondContact O-CD 3.35Å; W33-R76 HydrophobicContact CD2-CB 3.64Å; W33-R76 HydrophobicContact CD2-CG 4.34Å; W33-R76 HydrophobicContact CE3-CB 3.53Å; W33-R76 HydrophobicContact CG-CB 4.37Å; W33-R76 HydrophobicContact CH2-CB 3.68Å; W33-R76 HydrophobicContact CH2-CG 4.47Å; W33-R76 HydrophobicContact CZ2-CB 3.8Å; W33-R76 HydrophobicContact CZ2-CG 4.16Å; W33-R76 HydrophobicContact CZ3-CB 3.55Å; W33-R76 VanDerWaalsContact NE1-NH1 3.17Å; R76-Y311 VanDerWaalsContact O-CA 3.25Å; R76-Y311 WeakPolarHBondContact O-CA 3.29Å; R76-Y311 WeakPolarHBondContact O-CB 3.13Å; R76-Y311 WeakPolarHBondContact O-CD1 3.29Å; R76-V312 HydrophobicContact CB-CG1 4.11Å; R76-V312 PolarHBondContact N-O 2.87Å; R76-V312 PolarHBondContact O-N 2.84Å
77K98.1Very high97.8Very high114 Ų11451.2 Ų51.250%0.49627%0.272SS..EExtended strand (participates in β ladder)trans-74.4132172-169.2170.6-178.81750110.2Y311K77-Y311 VanDerWaalsContact CA-CD1 3.41Å; K77-Y311 HydrophobicContact CB-CD1 3.78Å; K77-Y311 HydrophobicContact CB-CE1 3.51Å; K77-Y311 HydrophobicContact CD-CE1 4.24Å; K77-Y311 HydrophobicContact CG-CD1 4.22Å; K77-Y311 HydrophobicContact CG-CE1 3.83Å; K77-Y311 HydrophobicContact CG-CE2 4.43Å
78I97.7Very high97.8Very high1 Ų149.5 Ų49.51%0.00527%0.266CS..EExtended strand (participates in β ladder)trans-81.8128.1170.8-61.2167.8000107.3W20 F21 E80 F82 I309 G310 V312 I330W20-I78 WeakPolarHBondContact O-CG2 3.25Å; F21-I78 HydrophobicContact CB-CG1 4.36Å; F21-I78 HydrophobicContact CD2-CG1 4.01Å; F21-I78 HydrophobicContact CG-CG1 4.41Å; I78-E80 VanDerWaalsContact C-N 3.25Å; I78-E80 PolarHBondContact O-N 3.46Å; I78-F82 HydrophobicContact CD1-CE1 4.19Å; I78-F82 HydrophobicContact CG2-CD1 4.45Å; I78-I309 HydrophobicContact CD1-CG2 3.83Å; I78-G310 PolarHBondContact N-O 3.2Å; I78-V312 HydrophobicContact CD1-CB 4.42Å; I78-V312 HydrophobicContact CG1-CG1 4.42Å; I78-I330 HydrophobicContact CD1-CD1 4.26Å
79S95Very high97.8Very high111 Ų11145.9 Ų45.978%0.77625%0.246SC*.EExtended strand (participates in β ladder)trans-58.4-36.5-168.3-54.80000113.6
80E95.3Very high97.9Very high111 Ų11143.8 Ų43.852%0.51923%0.229SC..EExtended strand (participates in β ladder)trans-127.3104.3175.2-74.1151.9-123.900107.7K12 I78 F82K12-E80 IonicContact NZ-OE1 3.88Å; K12-E80 PolarHBondContact NZ-OE1 3.25Å; K12-E80 IonicContact NZ-OE2 2.65Å; K12-E80 PolarHBondContact NZ-OE2 3.09Å; I78-E80 VanDerWaalsContact C-N 3.25Å; I78-E80 PolarHBondContact O-N 3.46Å; E80-F82 PolarHBondContact O-N 2.76Å
81P97.6Very high97.9Very high60 Ų6040 Ų4039%0.3921%0.214SC..EExtended strand (participates in β ladder)trans-59.8134.9175.4-26.636000111.8S113 I309P81-S113 VanDerWaalsContact CB-OG 3.31Å; P81-S113 WeakPolarHBondContact CB-OG 3.15Å; P81-S113 WeakPolarHBondContact CG-OG 3.22Å; P81-I309 VanDerWaalsContact CA-O 3.25Å; P81-I309 WeakPolarHBondContact CA-O 3.41Å
82F97.9Very high97.9Very high19 Ų1936.6 Ų36.68%0.08320%0.2CC..EExtended strand (participates in β ladder)trans-128.7179.1-167.476.6-80.7000113.1W20 I78 E80 M89 D308 I309 I330W20-F82 HydrophobicContact CB-CD1 3.72Å; W20-F82 HydrophobicContact CB-CD2 4.41Å; W20-F82 HydrophobicContact CB-CE1 3.68Å; W20-F82 HydrophobicContact CB-CE2 4.39Å; W20-F82 HydrophobicContact CB-CG 4.11Å; W20-F82 HydrophobicContact CB-CZ 4.04Å; W20-F82 AromaticContact CD1-CD2 3.78Å; W20-F82 AromaticContact CD1-CG 3.64Å; W20-F82 HydrophobicContact CD2-CD1 4.36Å; W20-F82 AromaticContact CD2-CD2 3.43Å; W20-F82 HydrophobicContact CD2-CD2 3.43Å; W20-F82 VanDerWaalsContact CD2-CD2 3.43Å; W20-F82 HydrophobicContact CD2-CE1 4.27Å; W20-F82 AromaticContact CD2-CE2 3.33Å; W20-F82 HydrophobicContact CD2-CE2 3.33Å; W20-F82 AromaticContact CD2-CG 3.98Å; W20-F82 HydrophobicContact CD2-CG 3.98Å; W20-F82 AromaticContact CD2-CZ 3.79Å; W20-F82 HydrophobicContact CD2-CZ 3.79Å; W20-F82 AromaticContact CE2-CD2 3.4Å; W20-F82 VanDerWaalsContact CE2-CD2 3.4Å; W20-F82 AromaticContact CE2-CE2 3.68Å; W20-F82 AromaticContact CE3-CD2 4Å; W20-F82 HydrophobicContact CE3-CD2 4Å; W20-F82 AromaticContact CE3-CE2 3.39Å; W20-F82 HydrophobicContact CE3-CE2 3.39Å; W20-F82 AromaticContact CE3-CZ 3.7Å; W20-F82 HydrophobicContact CE3-CZ 3.7Å; W20-F82 HydrophobicContact CG-CB 4.31Å; W20-F82 AromaticContact CG-CD1 3.8Å; W20-F82 HydrophobicContact CG-CD1 3.8Å; W20-F82 AromaticContact CG-CD2 3.65Å; W20-F82 HydrophobicContact CG-CD2 3.65Å; W20-F82 AromaticContact CG-CE1 3.96Å; W20-F82 HydrophobicContact CG-CE1 3.96Å; W20-F82 AromaticContact CG-CE2 3.83Å; W20-F82 HydrophobicContact CG-CE2 3.83Å; W20-F82 AromaticContact CG-CG 3.65Å; W20-F82 HydrophobicContact CG-CG 3.65Å; W20-F82 AromaticContact CG-CZ 3.99Å; W20-F82 HydrophobicContact CG-CZ 3.99Å; W20-F82 HydrophobicContact CH2-CD2 4.37Å; W20-F82 HydrophobicContact CH2-CE2 4.03Å; W20-F82 AromaticContact CZ2-CD2 3.89Å; W20-F82 HydrophobicContact CZ2-CD2 3.89Å; W20-F82 HydrophobicContact CZ2-CE2 4.01Å; W20-F82 HydrophobicContact CZ3-CD2 4.43Å; W20-F82 AromaticContact CZ3-CE2 3.75Å; W20-F82 HydrophobicContact CZ3-CE2 3.75Å; W20-F82 HydrophobicContact CZ3-CZ 4.35Å; W20-F82 AromaticContact NE1-CD2 3.65Å; W20-F82 AromaticContact NE1-CG 3.93Å; I78-F82 HydrophobicContact CD1-CE1 4.19Å; I78-F82 HydrophobicContact CG2-CD1 4.45Å; E80-F82 PolarHBondContact O-N 2.76Å; F82-M89 HydrophobicContact CE2-SD 4.42Å; F82-M89 HydrophobicContact CZ-SD 4.44Å; F82-D308 WeakPolarHBondContact O-CA 3.34Å; F82-D308 PolarHBondContact O-N 2.87Å; F82-I309 HydrophobicContact CD1-CB 3.97Å; F82-I309 HydrophobicContact CD1-CG2 4.27Å; F82-I309 HydrophobicContact CD2-CD1 4.37Å; F82-I309 HydrophobicContact CE1-CB 3.63Å; F82-I309 HydrophobicContact CE1-CD1 4.07Å; F82-I309 HydrophobicContact CE1-CG1 4.48Å; F82-I309 HydrophobicContact CE1-CG2 3.53Å; F82-I309 HydrophobicContact CE2-CD1 3.63Å; F82-I309 HydrophobicContact CZ-CB 3.95Å; F82-I309 HydrophobicContact CZ-CD1 3.44Å; F82-I309 VanDerWaalsContact CZ-CD1 3.44Å; F82-I309 HydrophobicContact CZ-CG1 4.32Å; F82-I309 HydrophobicContact CZ-CG2 3.95Å; F82-I309 PolarHBondContact N-O 2.72Å; F82-I309 VanDerWaalsContact N-O 3.08Å; F82-I309 PolarHBondContact O-N 2.71Å; F82-I330 HydrophobicContact CZ-CG2 3.99Å
83S98.1Very high97.9Very high38 Ų3836.6 Ų36.627%0.26620%0.2SC..  trans-139.6143165.9177.30000108.8R85 L306S83-R85 PolarHBondContact O-N 3.42Å; S83-R85 PolarHBondContact OG-N 2.93Å; S83-L306 WeakPolarHBondContact CA-O 3.44Å; S83-L306 VanDerWaalsContact CB-O 3.26Å; S83-L306 WeakPolarHBondContact CB-O 3.42Å; S83-L306 PolarHBondContact OG-O 2.92Å
84N97.7Very high97.9Very high0 Ų036.7 Ų36.70%020%0.201CC..  trans-78.37.9173.668.9-26.3000113.6G86 K87 M89 Y304 V305 L306N84-G86 PolarHBondContact O-N 3.1Å; N84-G86 VanDerWaalsContact O-N 3.11Å; N84-K87 CarbonylContact O-C 3.5Å; N84-K87 PolarHBondContact O-N 2.97Å; N84-M89 HydrophobicContact CB-CB 3.71Å; N84-M89 HydrophobicContact CB-CG 4.34Å; N84-M89 HydrophobicContact CB-SD 4.32Å; N84-Y304 PolarHBondContact ND2-O 3.39Å; N84-Y304 PolarHBondContact OD1-O 3.35Å; N84-V305 WeakPolarHBondContact OD1-CA 3.4Å; N84-L306 PolarHBondContact OD1-N 2.78Å; N84-L306 PolarHBondContact OD1-O 3.39Å
85R97.8Very high97.9Very high115 Ų11536.8 Ų36.843%0.43420%0.201SC..THydrogen-bonded Turntrans-50.3117.3178.5179.9173.2-75.2-81.8-3.4111.8S83 K87 E302 V305S83-R85 PolarHBondContact O-N 3.42Å; S83-R85 PolarHBondContact OG-N 2.93Å; R85-K87 VanDerWaalsContact C-N 3.31Å; R85-E302 IonicContact CZ-OE1 2.94Å; R85-E302 IonicContact CZ-OE2 3.79Å; R85-E302 VanDerWaalsContact CZ-OE2 3.25Å; R85-E302 IonicContact NH1-OE1 2.66Å; R85-E302 PolarHBondContact NH1-OE1 2.83Å; R85-E302 IonicContact NH1-OE2 3.53Å; R85-E302 PolarHBondContact NH1-OE2 2.97Å; R85-E302 IonicContact NH2-OE1 2.75Å; R85-E302 IonicContact NH2-OE2 3.53Å; R85-E302 PolarHBondContact NH2-OE2 3.01Å; R85-V305 HydrophobicContact CB-CG1 3.82Å; R85-V305 HydrophobicContact CG-CG1 4.36Å
86G97.6Very high97.9Very high56 Ų5637.4 Ų37.458%0.57720%0.204SC*.THydrogen-bonded Turntrans78.93.8-178.200000115.6N84 Y304N84-G86 PolarHBondContact O-N 3.1Å; N84-G86 VanDerWaalsContact O-N 3.11Å; G86-Y304 PolarHBondContact N-OH 2.77Å
87K97.8Very high97.9Very high69 Ų6935.6 Ų35.630%0.320%0.197SC..SBendtrans-126.7150.6-179.7-70.9-173.5162.4-152.10111.5E18 W20 N84 R85 P176 D332E18-K87 IonicContact OE2-NZ 2.81Å; E18-K87 PolarHBondContact OE2-NZ 2.9Å; W20-K87 HydrophobicContact CH2-CB 4.43Å; W20-K87 HydrophobicContact CH2-CD 4.42Å; W20-K87 HydrophobicContact CZ2-CD 3.79Å; N84-K87 CarbonylContact O-C 3.5Å; N84-K87 PolarHBondContact O-N 2.97Å; R85-K87 VanDerWaalsContact C-N 3.31Å; K87-P176 WeakPolarHBondContact O-CG 3.38Å; K87-D332 HydrophobicContact CB-CB 4.24Å; K87-D332 HydrophobicContact CD-CB 4.09Å; K87-D332 WeakPolarHBondContact CD-OD2 3.43Å; K87-D332 VanDerWaalsContact CE-OD2 3.3Å; K87-D332 WeakPolarHBondContact CE-OD2 3.05Å; K87-D332 IonicContact NZ-OD2 2.66Å; K87-D332 PolarHBondContact NZ-OD2 2.97Å
88T98.4Very high97.7Very high27 Ų2731 Ų3117%0.16618%0.178CC..  trans-64.3148.1160.2-65.60000108.3V90 I173 V174 N175 P176 D332 P334T88-V90 HydrophobicContact CG2-CG2 4.41Å; T88-I173 HydrophobicContact CG2-CG2 3.57Å; T88-V174 CarbonylContact C-O 3.53Å; T88-V174 WeakPolarHBondContact CA-O 3.37Å; T88-N175 VanDerWaalsContact CG2-OD1 3.26Å; T88-N175 WeakPolarHBondContact CG2-OD1 3.42Å; T88-N175 PolarHBondContact OG1-OD1 3.05Å; T88-P176 WeakPolarHBondContact OG1-CD 3.33Å; T88-D332 VanDerWaalsContact O-CA 3.24Å; T88-D332 WeakPolarHBondContact O-CA 3.12Å; T88-D332 VanDerWaalsContact O-CB 3.31Å; T88-D332 WeakPolarHBondContact O-CB 3.18Å; T88-P334 HydrophobicContact CG2-CG 3.93Å
89M98.6Very high97.6Very high0 Ų033.3 Ų33.30%019%0.188CC..EExtended strand (participates in β ladder)trans-124.2125.3169.8-175.7-171.175.500108.4W20 F82 N84 L110 I128 V174 L306 I309 I330W20-M89 HydrophobicContact CH2-CB 4.43Å; W20-M89 HydrophobicContact CH2-CG 4.48Å; W20-M89 HydrophobicContact CZ3-CB 4.18Å; W20-M89 HydrophobicContact CZ3-CG 3.82Å; F82-M89 HydrophobicContact CE2-SD 4.42Å; F82-M89 HydrophobicContact CZ-SD 4.44Å; N84-M89 HydrophobicContact CB-CB 3.71Å; N84-M89 HydrophobicContact CB-CG 4.34Å; N84-M89 HydrophobicContact CB-SD 4.32Å; M89-L110 HydrophobicContact CE-CD1 3.88Å; M89-L110 HydrophobicContact SD-CD1 3.93Å; M89-I128 HydrophobicContact CE-CD1 3.84Å; M89-V174 HydrophobicContact CE-CG2 4.26Å; M89-V174 PolarHBondContact N-O 3.08Å; M89-V174 PolarHBondContact O-N 2.97Å; M89-L306 HydrophobicContact CE-CD1 3.67Å; M89-L306 HydrophobicContact SD-CD1 3.99Å; M89-I309 HydrophobicContact SD-CD1 3.84Å; M89-I330 HydrophobicContact CG-CG2 4.19Å
90V98.8Very high97.6Very high1 Ų132.9 Ų32.91%0.00618%0.181CC..EExtended strand (participates in β ladder)trans-105.2128.8170-168.10000107.9T88 T171 L172 I173 I330 T331 P334 A337T88-V90 HydrophobicContact CG2-CG2 4.41Å; V90-T171 HydrophobicContact CG1-CG2 3.41Å; V90-T171 VanDerWaalsContact CG1-CG2 3.41Å; V90-L172 CarbonylContact C-O 3.58Å; V90-L172 WeakPolarHBondContact CA-O 3.21Å; V90-I173 HydrophobicContact CG1-CG1 4.27Å; V90-I173 HydrophobicContact CG2-CG1 4.4Å; V90-I330 VanDerWaalsContact O-CA 3.32Å; V90-I330 WeakPolarHBondContact O-CA 3.47Å; V90-I330 WeakPolarHBondContact O-CG2 3.42Å; V90-T331 HydrophobicContact CB-CG2 4.03Å; V90-T331 HydrophobicContact CG2-CG2 4.38Å; V90-T331 PolarHBondContact N-O 3.45Å; V90-T331 PolarHBondContact O-N 2.8Å; V90-P334 HydrophobicContact CG2-CB 4.36Å; V90-P334 HydrophobicContact CG2-CG 3.92Å; V90-A337 HydrophobicContact CB-CB 4.22Å; V90-A337 HydrophobicContact CG1-CB 3.6Å; V90-A337 HydrophobicContact CG2-CB 4.49Å
91L98.9Very high97.5Very high0 Ų028.2 Ų28.20%016%0.16CC..EExtended strand (participates in β ladder)trans-117.1110.9170.9171.460.5000107.4I108 L110 I128 F130 T171 L172 I330L91-I108 HydrophobicContact CD1-CG2 4.09Å; L91-I108 HydrophobicContact CD2-CG2 3.94Å; L91-I108 HydrophobicContact CG-CG2 4.18Å; L91-L110 HydrophobicContact CD1-CD2 4.01Å; L91-L110 HydrophobicContact CD1-CG 4.43Å; L91-L110 HydrophobicContact CD2-CD1 4Å; L91-L110 HydrophobicContact CD2-CD2 4.42Å; L91-L110 HydrophobicContact CD2-CG 3.95Å; L91-I128 HydrophobicContact CD2-CG2 4.15Å; L91-F130 HydrophobicContact CD2-CB 3.96Å; L91-F130 HydrophobicContact CD2-CD1 4.09Å; L91-F130 HydrophobicContact CD2-CG 4.43Å; L91-F130 HydrophobicContact CG-CD1 4.15Å; L91-T171 WeakPolarHBondContact O-CA 3.35Å; L91-L172 PolarHBondContact N-O 2.92Å; L91-L172 PolarHBondContact O-N 3.24Å; L91-I330 HydrophobicContact CD1-CD1 4.36Å; L91-I330 HydrophobicContact CD1-CG1 4.03Å
92Q98.8Very high97.5Very high4 Ų428.6 Ų28.62%0.01916%0.164CC..EExtended strand (participates in β ladder)trans-126140.5-175179.6165.4-70.100110.4L169 Y170 T171 I328 L329 A337Q92-L169 HydrophobicContact CG-CD1 3.67Å; Q92-L169 HydrophobicContact CG-CG 4.36Å; Q92-Y170 WeakPolarHBondContact CA-O 3.27Å; Q92-T171 HydrophobicContact CB-CG2 4.08Å; Q92-T171 HydrophobicContact CG-CG2 4.41Å; Q92-T171 WeakPolarHBondContact CG-OG1 3.14Å; Q92-T171 PolarHBondContact OE1-OG1 2.87Å; Q92-I328 CarbonylContact O-C 3.45Å; Q92-I328 WeakPolarHBondContact O-CA 3.31Å; Q92-L329 HydrophobicContact CB-CB 4.33Å; Q92-L329 PolarHBondContact N-O 2.85Å; Q92-L329 PolarHBondContact O-N 2.97Å; Q92-A337 PolarHBondContact NE2-O 2.63Å; Q92-A337 PolarHBondContact OE1-O 3.15Å
93F98.8Very high97.4Very high0 Ų028.6 Ų28.60%017%0.166CC..EExtended strand (participates in β ladder)trans-158.2165.2169.271.8-63.1000110.9V95 I108 F130 Y170 F314 F325 N327 I328F93-V95 HydrophobicContact CD2-CG2 3.89Å; F93-V95 HydrophobicContact CE2-CG2 3.35Å; F93-V95 HydrophobicContact CZ-CG2 4.03Å; F93-I108 HydrophobicContact CD1-CB 4.36Å; F93-I108 HydrophobicContact CD1-CG2 3.84Å; F93-I108 HydrophobicContact CD2-CB 4.5Å; F93-I108 HydrophobicContact CE1-CB 4.12Å; F93-I108 HydrophobicContact CE1-CG2 3.63Å; F93-I108 HydrophobicContact CE2-CB 4.24Å; F93-I108 HydrophobicContact CG-CD1 4.45Å; F93-I108 HydrophobicContact CG-CG2 4.45Å; F93-I108 HydrophobicContact CZ-CB 4.06Å; F93-I108 HydrophobicContact CZ-CG2 4.06Å; F93-F130 HydrophobicContact CD1-CD1 4.39Å; F93-F130 HydrophobicContact CD1-CE1 4.4Å; F93-F130 AromaticContact CE1-CD1 3.88Å; F93-F130 HydrophobicContact CE1-CD1 3.88Å; F93-F130 HydrophobicContact CE1-CE1 4.03Å; F93-Y170 PolarHBondContact N-O 3.48Å; F93-Y170 PolarHBondContact O-N 3.25Å; F93-F314 HydrophobicContact CD2-CE1 4.14Å; F93-F314 HydrophobicContact CD2-CZ 4.48Å; F93-F314 HydrophobicContact CE2-CE1 4.04Å; F93-F325 HydrophobicContact CD2-CD1 4.21Å; F93-F325 AromaticContact CE2-CD1 3.93Å; F93-F325 HydrophobicContact CE2-CD1 3.93Å; F93-F325 HydrophobicContact CE2-CE1 4.36Å; F93-N327 WeakPolarHBondContact CA-O 3.42Å; F93-I328 HydrophobicContact CB-CB 4.46Å; F93-I328 HydrophobicContact CB-CG1 4.04Å
94T98.6Very high97.3Very high2 Ų226.9 Ų26.91%0.01215%0.154CC..EExtended strand (participates in β ladder)trans-106.6148.1171.650.10000111.7T167 H168 L169 D326 N327 W345T94-T167 HydrophobicContact CG2-CG2 4.19Å; T94-H168 CarbonylContact C-O 3.51Å; T94-H168 VanDerWaalsContact CA-O 3.27Å; T94-H168 WeakPolarHBondContact CA-O 3.46Å; T94-L169 HydrophobicContact CG2-CB 4.33Å; T94-L169 HydrophobicContact CG2-CD1 3.61Å; T94-D326 PolarHBondContact N-O 2.89Å; T94-D326 PolarHBondContact O-N 2.7Å; T94-D326 WeakPolarHBondContact OG1-CB 3.3Å; T94-D326 PolarHBondContact OG1-O 3Å; T94-N327 HydrophobicContact CG2-CB 4.14Å; T94-N327 PolarHBondContact OG1-ND2 2.69Å; T94-W345 HydrophobicContact CG2-CB 3.82Å; T94-W345 HydrophobicContact CG2-CG 3.94Å
95V98.5Very high97.3Very high2 Ų227 Ų271%0.01216%0.155CC..EExtended strand (participates in β ladder)trans-126.9130.6172.9-178.80000108.7F93 F97 A106 P132 T167 H168 Y170 I324 F325F93-V95 HydrophobicContact CD2-CG2 3.89Å; F93-V95 HydrophobicContact CE2-CG2 3.35Å; F93-V95 HydrophobicContact CZ-CG2 4.03Å; V95-F97 HydrophobicContact CG1-CD1 4.42Å; V95-F97 HydrophobicContact CG1-CE1 3.9Å; V95-F97 HydrophobicContact CG1-CE2 4.14Å; V95-F97 HydrophobicContact CG1-CZ 3.74Å; V95-A106 HydrophobicContact CG1-CB 3.97Å; V95-P132 HydrophobicContact CB-CG 4.44Å; V95-P132 HydrophobicContact CG1-CG 4.42Å; V95-P132 HydrophobicContact CG2-CG 3.96Å; V95-T167 CarbonylContact O-C 3.57Å; V95-T167 WeakPolarHBondContact O-CA 3.37Å; V95-H168 PolarHBondContact N-O 2.85Å; V95-H168 PolarHBondContact O-N 2.79Å; V95-Y170 HydrophobicContact CB-CD2 4.32Å; V95-Y170 HydrophobicContact CB-CE2 4.1Å; V95-Y170 HydrophobicContact CG2-CD2 4.01Å; V95-Y170 HydrophobicContact CG2-CE2 4.17Å; V95-I324 WeakPolarHBondContact CA-O 3.15Å; V95-F325 HydrophobicContact CG1-CE1 4.33Å; V95-F325 HydrophobicContact CG2-CD1 4.03Å; V95-F325 HydrophobicContact CG2-CE1 4.08Å
96K97.7Very high97.3Very high12 Ų1221.5 Ų21.55%0.05213%0.134CC..EExtended strand (participates in β ladder)trans-123.2141.6165.8-178179.1-177166.30109.9S53 T167 S323 I324 E352S53-K96 PolarHBondContact O-NZ 3.26Å; K96-T167 HydrophobicContact CB-CG2 4.26Å; K96-S323 WeakPolarHBondContact O-CA 3.43Å; K96-I324 HydrophobicContact CB-CB 4.37Å; K96-I324 PolarHBondContact N-O 3.11Å; K96-I324 PolarHBondContact O-N 2.83Å; K96-E352 VanDerWaalsContact CE-OE1 3.25Å; K96-E352 WeakPolarHBondContact CE-OE1 3.36Å; K96-E352 IonicContact NZ-OE1 2.67Å; K96-E352 PolarHBondContact NZ-OE1 3.41Å
97F97.3Very high97.3Very high6 Ų620.3 Ų20.33%0.02611%0.113CC..EExtended strand (participates in β ladder)trans-103.9110.6173.7-61.6-63.4000110.9V95 K99 V101 A106 I134 S323V95-F97 HydrophobicContact CG1-CD1 4.42Å; V95-F97 HydrophobicContact CG1-CE1 3.9Å; V95-F97 HydrophobicContact CG1-CE2 4.14Å; V95-F97 HydrophobicContact CG1-CZ 3.74Å; F97-K99 WeakPolarHBondContact CB-O 3.02Å; F97-K99 PolarHBondContact O-N 2.78Å; F97-V101 HydrophobicContact CB-CG2 4.37Å; F97-V101 HydrophobicContact CD1-CG2 3.53Å; F97-V101 HydrophobicContact CE1-CG2 3.97Å; F97-V101 HydrophobicContact CG-CG2 4.05Å; F97-A106 HydrophobicContact CE1-CB 3.81Å; F97-A106 HydrophobicContact CZ-CB 3.86Å; F97-I134 HydrophobicContact CE2-CD1 3.71Å; F97-I134 HydrophobicContact CZ-CD1 3.76Å; F97-S323 WeakPolarHBondContact CE1-OG 3.47Å
98D94.9Very high97.4Very high17 Ų1717 Ų179%0.09110%0.098CC..SBendtrans-72.9-2.5-179.7-164.342.5000113.1G51 K52 K64 G322 I324G51-D98 WeakPolarHBondContact CA-OD1 3.29Å; K52-D98 WeakPolarHBondContact CB-OD1 3.43Å; K52-D98 VanDerWaalsContact CE-OD2 3.24Å; K52-D98 WeakPolarHBondContact CE-OD2 3.35Å; K52-D98 WeakPolarHBondContact CG-OD1 3.47Å; K52-D98 WeakPolarHBondContact CG-OD2 3.48Å; K52-D98 PolarHBondContact N-OD1 3.35Å; K52-D98 PolarHBondContact NZ-O 2.73Å; K52-D98 IonicContact NZ-OD2 2.92Å; K64-D98 WeakPolarHBondContact CE-OD2 3.3Å; K64-D98 IonicContact NZ-OD2 2.95Å; K64-D98 PolarHBondContact NZ-OD2 2.89Å; D98-G322 WeakPolarHBondContact CB-O 3.48Å; D98-G322 PolarHBondContact N-O 3.03Å; D98-I324 HydrophobicContact CB-CD1 4.41Å
99K95.1Very high97.4Very high49 Ų4915.8 Ų15.821%0.2139%0.091CC..SBendtrans-158.8163.4165.454.4159.8174.4165.60109.2D68 F97 V101 L165 D320 S321D68-K99 WeakPolarHBondContact OD1-CE 3.1Å; D68-K99 IonicContact OD1-NZ 2.71Å; D68-K99 PolarHBondContact OD1-NZ 2.6Å; D68-K99 IonicContact OD2-NZ 3.62Å; D68-K99 PolarHBondContact OD2-NZ 3.1Å; F97-K99 WeakPolarHBondContact CB-O 3.02Å; F97-K99 PolarHBondContact O-N 2.78Å; K99-V101 PolarHBondContact O-N 2.81Å; K99-L165 VanDerWaalsContact C-CD2 3.42Å; K99-D320 HydrophobicContact CD-CB 4.49Å; K99-D320 IonicContact NZ-OD1 3.98Å; K99-D320 PolarHBondContact NZ-OD1 2.73Å; K99-S321 WeakPolarHBondContact CE-O 3.13Å; K99-S321 WeakPolarHBondContact CG-O 3.42Å
100T94.8Very high97.4Very high102 Ų10215.8 Ų15.863%0.6269%0.091SC*.  trans-59.6129.8173.4-49.90000110.4
101V94.6Very high97.4Very high14 Ų1415.8 Ų15.89%0.0859%0.091CC..  trans-95.8122-179.71730000110F97 K99 I134 D320F97-V101 HydrophobicContact CB-CG2 4.37Å; F97-V101 HydrophobicContact CD1-CG2 3.53Å; F97-V101 HydrophobicContact CE1-CG2 3.97Å; F97-V101 HydrophobicContact CG-CG2 4.05Å; K99-V101 PolarHBondContact O-N 2.81Å; V101-I134 HydrophobicContact CG1-CB 4.25Å; V101-I134 HydrophobicContact CG1-CG2 4.24Å; V101-D320 HydrophobicContact CB-CB 4.39Å; V101-D320 HydrophobicContact CG1-CB 4.32Å; V101-D320 HydrophobicContact CG2-CB 4.23Å
102S95.8Very high97.3Very high68 Ų6815.8 Ų15.848%0.4769%0.091SC..SBendtrans-84-38.5171.1710000111.8G136 D320S102-G136 PolarHBondContact O-N 3.31Å; S102-D320 WeakPolarHBondContact CA-OD2 3.46Å; S102-D320 VanDerWaalsContact CB-OD2 3.26Å; S102-D320 WeakPolarHBondContact CB-OD2 3.19Å; S102-D320 PolarHBondContact N-OD2 2.78Å; S102-D320 PolarHBondContact OG-OD2 3.46Å
103C96.9Very high97.3Very high19 Ų1917.8 Ų17.813%0.12811%0.105CC..EExtended strand (participates in β ladder)trans-155.5128.1167.5-175.70000111.9I134 C135 V319 D320C103-I134 CarbonylContact C-O 3.54Å; C103-I134 VanDerWaalsContact CA-O 3.23Å; C103-I134 WeakPolarHBondContact CA-O 3.35Å; C103-C135 HydrophobicContact CB-CB 3.93Å; C103-C135 WeakPolarHBondContact CB-SG 3.46Å; C103-C135 WeakPolarHBondContact SG-CB 3.13Å; C103-C135 CovalentContact SG-SG 2.05Å; C103-C135 PolarHBondContact SG-SG 3.07Å; C103-V319 HydrophobicContact CB-CB 4.25Å; C103-V319 HydrophobicContact CB-CG2 3.84Å; C103-V319 WeakPolarHBondContact O-CA 3.24Å; C103-V319 VanDerWaalsContact O-CB 3.3Å; C103-V319 WeakPolarHBondContact O-CB 3Å; C103-V319 PolarHBondContact O-N 3.47Å; C103-D320 PolarHBondContact O-N 2.73Å
104G96.3Very high97.1Very high1 Ų123.6 Ų23.61%0.0114%0.136CC..EExtended strand (participates in β ladder)trans179.4133.2176.400000112.3I134 W317G104-I134 PolarHBondContact N-O 3.18Å; G104-I134 PolarHBondContact O-N 3.18Å; G104-W317 WeakPolarHBondContact CA-O 3.41Å
105G96.6Very high97Very high2 Ų224.7 Ų24.72%0.02114%0.142CC..EExtended strand (participates in β ladder)trans-73.8144.6168.800000110.8D133 W317 Q318G105-D133 WeakPolarHBondContact CA-OD1 3.49Å; G105-W317 PolarHBondContact N-O 3.38Å; G105-Q318 PolarHBondContact O-NE2 2.76Å
106A98.2Very high97Very high0 Ų027.9 Ų27.90%016%0.159CC..  trans-139.938.3178.900000111.5V95 F97 P132 F325V95-A106 HydrophobicContact CG1-CB 3.97Å; F97-A106 HydrophobicContact CE1-CB 3.81Å; F97-A106 HydrophobicContact CZ-CB 3.86Å; A106-P132 CarbonylContact C-O 3.58Å; A106-P132 VanDerWaalsContact C-O 3.25Å; A106-P132 WeakPolarHBondContact CA-O 3.35Å; A106-P132 HydrophobicContact CB-CG 3.93Å; A106-P132 PolarHBondContact N-O 2.96Å; A106-P132 WeakPolarHBondContact O-CD 3.49Å; A106-F325 HydrophobicContact CB-CE1 3.8Å; A106-F325 HydrophobicContact CB-CZ 4.01Å
107Y98.7Very high97Very high32 Ų3228 Ų2813%0.12516%0.16CC..  trans-100.2150.7-179.149.3-103.5000112.9M129 F130 P132 D133 F314 D315 L316Y107-M129 HydrophobicContact CD1-SD 4.03Å; Y107-M129 HydrophobicContact CD2-CE 4.18Å; Y107-M129 HydrophobicContact CD2-CG 3.32Å; Y107-M129 HydrophobicContact CD2-SD 3.57Å; Y107-M129 VanDerWaalsContact CD2-SD 3.57Å; Y107-M129 HydrophobicContact CE1-SD 4.04Å; Y107-M129 HydrophobicContact CE2-CE 3.63Å; Y107-M129 HydrophobicContact CE2-CG 3.82Å; Y107-M129 HydrophobicContact CE2-SD 3.58Å; Y107-M129 VanDerWaalsContact CE2-SD 3.58Å; Y107-M129 HydrophobicContact CG-CG 3.73Å; Y107-M129 HydrophobicContact CG-SD 3.79Å; Y107-F130 CarbonylContact C-O 3.44Å; Y107-F130 VanDerWaalsContact CA-O 3.31Å; Y107-F130 WeakPolarHBondContact CA-O 3.41Å; Y107-F130 WeakPolarHBondContact CB-O 3.42Å; Y107-P132 PolarHBondContact N-O 3.18Å; Y107-D133 HydrophobicContact CD1-CB 4.33Å; Y107-F314 WeakPolarHBondContact O-CD1 3.26Å; Y107-D315 WeakPolarHBondContact CE2-O 3.24Å; Y107-L316 HydrophobicContact CD2-CD2 3.96Å; Y107-L316 HydrophobicContact CE2-CD2 3.95Å; Y107-L316 HydrophobicContact CG-CD2 4.3Å; Y107-L316 WeakPolarHBondContact O-CD2 3.19Å
108I98.8Very high97Very high0 Ų033.7 Ų33.70%019%0.185CC..EExtended strand (participates in β ladder)trans-96.7148.8173.4-157.4168.7000110.5L91 F93 M129 F130 V312 F314 I328L91-I108 HydrophobicContact CD1-CG2 4.09Å; L91-I108 HydrophobicContact CD2-CG2 3.94Å; L91-I108 HydrophobicContact CG-CG2 4.18Å; F93-I108 HydrophobicContact CD1-CB 4.36Å; F93-I108 HydrophobicContact CD1-CG2 3.84Å; F93-I108 HydrophobicContact CD2-CB 4.5Å; F93-I108 HydrophobicContact CE1-CB 4.12Å; F93-I108 HydrophobicContact CE1-CG2 3.63Å; F93-I108 HydrophobicContact CE2-CB 4.24Å; F93-I108 HydrophobicContact CG-CD1 4.45Å; F93-I108 HydrophobicContact CG-CG2 4.45Å; F93-I108 HydrophobicContact CZ-CB 4.06Å; F93-I108 HydrophobicContact CZ-CG2 4.06Å; I108-M129 WeakPolarHBondContact O-CA 3.18Å; I108-F130 PolarHBondContact N-O 2.85Å; I108-F130 PolarHBondContact O-N 2.82Å; I108-V312 HydrophobicContact CD1-CG2 3.46Å; I108-V312 VanDerWaalsContact CD1-CG2 3.46Å; I108-V312 HydrophobicContact CG1-CG2 3.76Å; I108-F314 HydrophobicContact CB-CD1 4.19Å; I108-F314 HydrophobicContact CB-CE1 3.66Å; I108-F314 HydrophobicContact CB-CZ 4.19Å; I108-F314 HydrophobicContact CD1-CE1 3.9Å; I108-F314 HydrophobicContact CD1-CE2 4.19Å; I108-F314 HydrophobicContact CD1-CZ 3.5Å; I108-F314 VanDerWaalsContact CD1-CZ 3.5Å; I108-F314 HydrophobicContact CG1-CD1 4.14Å; I108-F314 HydrophobicContact CG1-CE1 3.58Å; I108-F314 HydrophobicContact CG1-CE2 4.24Å; I108-F314 HydrophobicContact CG1-CZ 3.63Å; I108-I328 HydrophobicContact CD1-CD1 4.32Å; I108-I328 HydrophobicContact CD1-CG1 4.3Å; I108-I328 HydrophobicContact CD1-CG2 3.55Å
109K98.7Very high97.2Very high1 Ų138.8 Ų38.80%0.00421%0.207CC..EExtended strand (participates in β ladder)trans-117136.3174.3-77.4178.4172.6179.30111L111 F120 G122 Y126 I128 M129 G313 D315K109-L111 HydrophobicContact CB-CD2 4.15Å; K109-L111 HydrophobicContact CB-CG 4.23Å; K109-F120 HydrophobicContact CB-CZ 4.25Å; K109-F120 HydrophobicContact CD-CE2 4.05Å; K109-F120 HydrophobicContact CD-CZ 3.82Å; K109-G122 PolarHBondContact NZ-O 3.17Å; K109-Y126 HydrophobicContact CD-CD1 3.92Å; K109-Y126 HydrophobicContact CD-CG 4.17Å; K109-Y126 HydrophobicContact CG-CG 4.34Å; K109-I128 CarbonylContact C-O 3.53Å; K109-I128 VanDerWaalsContact CA-O 3.29Å; K109-I128 WeakPolarHBondContact CA-O 3.48Å; K109-M129 VanDerWaalsContact CE-CE 3.44Å; K109-M129 HydrophobicContact CG-CB 4.04Å; K109-M129 HydrophobicContact CG-CG 4.03Å; K109-G313 PolarHBondContact N-O 2.7Å; K109-G313 PolarHBondContact O-N 2.8Å; K109-D315 HydrophobicContact CD-CB 4.35Å; K109-D315 IonicContact NZ-OD2 2.96Å; K109-D315 PolarHBondContact NZ-OD2 3.14Å
110L98.8Very high97.3Very high0 Ų036.5 Ų36.50%020%0.197CC..EExtended strand (participates in β ladder)trans-94.8135.6163.8-62.6-173.3000109.2M89 L91 Y126 K127 I128 I309 V312 I330M89-L110 HydrophobicContact CE-CD1 3.88Å; M89-L110 HydrophobicContact SD-CD1 3.93Å; L91-L110 HydrophobicContact CD1-CD2 4.01Å; L91-L110 HydrophobicContact CD1-CG 4.43Å; L91-L110 HydrophobicContact CD2-CD1 4Å; L91-L110 HydrophobicContact CD2-CD2 4.42Å; L91-L110 HydrophobicContact CD2-CG 3.95Å; L110-Y126 CarbonylContact O-C 3.59Å; L110-Y126 WeakPolarHBondContact O-CA 3.49Å; L110-Y126 WeakPolarHBondContact O-CB 3.48Å; L110-K127 HydrophobicContact CB-CB 4.37Å; L110-K127 PolarHBondContact O-N 3.27Å; L110-I128 PolarHBondContact N-O 3.02Å; L110-I309 HydrophobicContact CB-CG2 4.19Å; L110-I309 HydrophobicContact CD1-CD1 4.3Å; L110-I309 HydrophobicContact CD1-CG2 4.49Å; L110-I309 HydrophobicContact CD2-CG2 4.38Å; L110-V312 HydrophobicContact CD2-CB 4.25Å; L110-V312 HydrophobicContact CD2-CG2 4.03Å; L110-I330 HydrophobicContact CD2-CD1 3.58Å
111L98.5Very high97.4Very high0 Ų033 Ų330%017%0.173CC..EExtended strand (participates in β ladder)trans-134.3153.1-161.1-62.5159.5000111.3A75 K109 I115 F120 P125 G310 Y311A75-L111 HydrophobicContact CB-CD1 4.15Å; K109-L111 HydrophobicContact CB-CD2 4.15Å; K109-L111 HydrophobicContact CB-CG 4.23Å; L111-I115 HydrophobicContact CB-CD1 3.89Å; L111-I115 HydrophobicContact CD1-CD1 3.77Å; L111-I115 HydrophobicContact CD2-CD1 4.43Å; L111-I115 HydrophobicContact CG-CD1 4.23Å; L111-F120 HydrophobicContact CD1-CE1 3.99Å; L111-F120 HydrophobicContact CD1-CE2 3.96Å; L111-F120 HydrophobicContact CD1-CZ 3.66Å; L111-F120 HydrophobicContact CD2-CD2 4.31Å; L111-F120 HydrophobicContact CD2-CE2 3.52Å; L111-F120 HydrophobicContact CD2-CZ 3.89Å; L111-F120 HydrophobicContact CG-CE2 4.37Å; L111-F120 HydrophobicContact CG-CZ 4.34Å; L111-P125 WeakPolarHBondContact CD2-O 3.46Å; L111-G310 PolarHBondContact O-N 2.61Å; L111-Y311 WeakPolarHBondContact CB-O 2.99Å; L111-Y311 PolarHBondContact N-O 3.14Å; L111-Y311 PolarHBondContact O-N 3.02Å
112G97.9Very high97.4Very high1 Ų134.6 Ų34.61%0.0119%0.193CC..  trans-73.5160.4177.100000113.5D114 D308 Y311G112-D114 WeakPolarHBondContact CA-OD1 3.42Å; G112-D114 PolarHBondContact O-N 3.3Å; G112-D308 WeakPolarHBondContact CA-O 3.32Å; G112-Y311 WeakPolarHBondContact O-CD2 3.27Å
113S97.9Very high97.4Very high45 Ų4539.5 Ų39.532%0.31521%0.208SC..THydrogen-bonded Turntrans-68.3-13.6173.8-66.80000113.4P81 D308 G310P81-S113 VanDerWaalsContact CB-OG 3.31Å; P81-S113 WeakPolarHBondContact CB-OG 3.15Å; P81-S113 WeakPolarHBondContact CG-OG 3.22Å; S113-D308 WeakPolarHBondContact CB-OD1 3.44Å; S113-D308 PolarHBondContact N-OD2 2.76Å; S113-D308 PolarHBondContact OG-OD1 2.82Å; S113-G310 WeakPolarHBondContact OG-CA 3.49Å
114D95.3Very high97.4Very high123 Ų12339.2 Ų39.266%0.65821%0.207SC*.THydrogen-bonded Turntrans-85.6-9.5-174.362.2-38.7000114.6G112G112-D114 WeakPolarHBondContact CA-OD1 3.42Å; G112-D114 PolarHBondContact O-N 3.3Å
115I96.2Very high97.4Very high25 Ų2543.2 Ų43.213%0.12823%0.233CC..  trans-71.1151.4179.773.1168.6000112.7L111 P117 Y311L111-I115 HydrophobicContact CB-CD1 3.89Å; L111-I115 HydrophobicContact CD1-CD1 3.77Å; L111-I115 HydrophobicContact CD2-CD1 4.43Å; L111-I115 HydrophobicContact CG-CD1 4.23Å; I115-P117 WeakPolarHBondContact O-CD 2.98Å; I115-Y311 HydrophobicContact CD1-CD2 4.16Å; I115-Y311 HydrophobicContact CD1-CG 4.11Å; I115-Y311 HydrophobicContact CG1-CD2 3.9Å; I115-Y311 HydrophobicContact CG1-CE2 4.08Å; I115-Y311 HydrophobicContact CG1-CG 4.33Å
116D97.8Very high97.4Very high69 Ų6943.9 Ų43.937%0.36923%0.234SC..  trans-94105.7158.3-179.6-8.3000108.7K118 K119 F120D116-K118 PolarHBondContact O-N 3.36Å; D116-K118 WeakPolarHBondContact OD1-CB 3.14Å; D116-K118 PolarHBondContact OD1-N 3.15Å; D116-K119 HydrophobicContact CB-CB 4.32Å; D116-K119 HydrophobicContact CB-CG 4.35Å; D116-K119 CarbonylContact O-C 3.55Å; D116-K119 WeakPolarHBondContact O-CA 3.45Å; D116-K119 PolarHBondContact O-N 3.31Å; D116-K119 IonicContact OD2-NZ 2.63Å; D116-K119 PolarHBondContact OD2-NZ 2.99Å; D116-F120 PolarHBondContact O-N 2.63Å
117P97.8Very high97.4Very high13 Ų1345.9 Ų45.98%0.08424%0.243CC..G310 helixtrans-65.3-19.6-17727.3-35.5000113.3V34 A75 I115 K119 F120 Y311V34-P117 HydrophobicContact CB-CB 3.96Å; V34-P117 HydrophobicContact CB-CG 4.03Å; V34-P117 HydrophobicContact CG1-CB 3.94Å; V34-P117 HydrophobicContact CG1-CG 3.91Å; V34-P117 HydrophobicContact CG2-CG 4.29Å; A75-P117 HydrophobicContact CB-CB 3.94Å; I115-P117 WeakPolarHBondContact O-CD 2.98Å; P117-K119 PolarHBondContact O-N 3.38Å; P117-F120 WeakPolarHBondContact O-CB 3.48Å; P117-F120 PolarHBondContact O-N 3.29Å; P117-Y311 HydrophobicContact CB-CE1 4.41Å; P117-Y311 HydrophobicContact CG-CE1 3.97Å
118K98.1Very high97.4Very high126 Ų12644.3 Ų44.355%0.54824%0.237SC..G310 helixtrans-73.2-13.5172.1-65.2-167.9174.1-170.40113.2V34 S36 T37 D116V34-K118 HydrophobicContact CG1-CG 3.57Å; S36-K118 PolarHBondContact OG-O 2.81Å; T37-K118 PolarHBondContact N-O 2.85Å; T37-K118 PolarHBondContact OG1-O 2.71Å; D116-K118 PolarHBondContact O-N 3.36Å; D116-K118 WeakPolarHBondContact OD1-CB 3.14Å; D116-K118 PolarHBondContact OD1-N 3.15Å
119K98Very high97.4Very high124 Ų12445 Ų4554%0.53924%0.241SC..G310 helixtrans-112.314.5175.2-58.9-168.6-171.984.70112.6Y38 D116 P117 H121Y38-K119 HydrophobicContact CD2-CB 4.29Å; Y38-K119 WeakPolarHBondContact CD2-O 3.16Å; D116-K119 HydrophobicContact CB-CB 4.32Å; D116-K119 HydrophobicContact CB-CG 4.35Å; D116-K119 CarbonylContact O-C 3.55Å; D116-K119 WeakPolarHBondContact O-CA 3.45Å; D116-K119 PolarHBondContact O-N 3.31Å; D116-K119 IonicContact OD2-NZ 2.63Å; D116-K119 PolarHBondContact OD2-NZ 2.99Å; P117-K119 PolarHBondContact O-N 3.38Å; K119-H121 PolarHBondContact O-N 2.88Å; K119-H121 PolarHBondContact O-ND1 3.36Å
120F98.1Very high97.4Very high1 Ų145 Ų450%0.00424%0.24CC..  trans-67.9130.2-178.2-178.2-140.6000111.4S36 I74 A75 K109 L111 D116 P117 F314 D315S36-F120 VanDerWaalsContact CB-O 3.23Å; S36-F120 WeakPolarHBondContact CB-O 3.28Å; S36-F120 PolarHBondContact OG-N 2.84Å; S36-F120 PolarHBondContact OG-O 2.82Å; I74-F120 WeakPolarHBondContact O-CE1 3.4Å; A75-F120 HydrophobicContact CB-CD1 4.24Å; K109-F120 HydrophobicContact CB-CZ 4.25Å; K109-F120 HydrophobicContact CD-CE2 4.05Å; K109-F120 HydrophobicContact CD-CZ 3.82Å; L111-F120 HydrophobicContact CD1-CE1 3.99Å; L111-F120 HydrophobicContact CD1-CE2 3.96Å; L111-F120 HydrophobicContact CD1-CZ 3.66Å; L111-F120 HydrophobicContact CD2-CD2 4.31Å; L111-F120 HydrophobicContact CD2-CE2 3.52Å; L111-F120 HydrophobicContact CD2-CZ 3.89Å; L111-F120 HydrophobicContact CG-CE2 4.37Å; L111-F120 HydrophobicContact CG-CZ 4.34Å; D116-F120 PolarHBondContact O-N 2.63Å; P117-F120 WeakPolarHBondContact O-CB 3.48Å; P117-F120 PolarHBondContact O-N 3.29Å; F120-F314 WeakPolarHBondContact CE1-O 3.45Å; F120-D315 HydrophobicContact CD1-CB 4.15Å; F120-D315 HydrophobicContact CD2-CB 4.36Å; F120-D315 HydrophobicContact CE1-CB 3.58Å; F120-D315 HydrophobicContact CE2-CB 3.79Å; F120-D315 HydrophobicContact CZ-CB 3.36Å
121H96.6Very high97.4Very high28 Ų2845 Ų4513%0.1324%0.24CC..  trans-165.3174.9-172.268.7-71.6000111.2Y38 K119 E123 S124 D315Y38-H121 HydrophobicContact CD1-CB 3.54Å; Y38-H121 AromaticContact CD1-CG 3.78Å; Y38-H121 HydrophobicContact CD2-CB 4.09Å; Y38-H121 AromaticContact CD2-CG 3.72Å; Y38-H121 AromaticContact CD2-ND1 3.47Å; Y38-H121 WeakPolarHBondContact CD2-ND1 3.35Å; Y38-H121 HydrophobicContact CE1-CB 3.88Å; Y38-H121 AromaticContact CE1-CD2 3.65Å; Y38-H121 AromaticContact CE1-CG 3.68Å; Y38-H121 HydrophobicContact CE2-CB 4.37Å; Y38-H121 AromaticContact CE2-CD2 3.77Å; Y38-H121 AromaticContact CE2-CE1 3.44Å; Y38-H121 VanDerWaalsContact CE2-CE1 3.44Å; Y38-H121 WeakPolarHBondContact CE2-CE1 3.22Å; Y38-H121 AromaticContact CE2-CG 3.59Å; Y38-H121 AromaticContact CE2-ND1 3.37Å; Y38-H121 WeakPolarHBondContact CE2-ND1 3.25Å; Y38-H121 AromaticContact CE2-NE2 3.69Å; Y38-H121 HydrophobicContact CG-CB 3.67Å; Y38-H121 AromaticContact CG-CG 3.81Å; Y38-H121 AromaticContact CG-ND1 3.99Å; Y38-H121 AromaticContact CZ-CD2 3.37Å; Y38-H121 AromaticContact CZ-CE1 3.83Å; Y38-H121 AromaticContact CZ-CG 3.57Å; Y38-H121 AromaticContact CZ-ND1 3.83Å; Y38-H121 AromaticContact CZ-NE2 3.56Å; Y38-H121 PolarHBondContact OH-CD2 3.09Å; Y38-H121 PolarHBondContact OH-NE2 3.03Å; K119-H121 PolarHBondContact O-N 2.88Å; K119-H121 PolarHBondContact O-ND1 3.36Å; H121-E123 VanDerWaalsContact C-N 3.33Å; H121-E123 PolarHBondContact O-N 2.89Å; H121-S124 PolarHBondContact CE1-OG 2.85Å; H121-S124 PolarHBondContact N-OG 3.28Å; H121-S124 PolarHBondContact ND1-OG 2.96Å; H121-S124 WeakPolarHBondContact O-CB 3.31Å; H121-S124 PolarHBondContact O-N 2.9Å; H121-S124 PolarHBondContact O-OG 3.03Å; H121-D315 VanDerWaalsContact C-OD2 3.26Å; H121-D315 WeakPolarHBondContact CA-OD1 3.38Å
122G94Very high97.4Very high49 Ų4945 Ų4551%0.50524%0.241SC..THydrogen-bonded Turntrans-38.5-50.1-17600000116.8K109 S124 D315K109-G122 PolarHBondContact NZ-O 3.17Å; G122-S124 VanDerWaalsContact C-N 3.35Å; G122-D315 WeakPolarHBondContact CA-OD2 3.47Å; G122-D315 PolarHBondContact N-OD1 2.92Å; G122-D315 PolarHBondContact N-OD2 3.31Å; G122-D315 VanDerWaalsContact N-OD2 3.16Å
123E95.2Very high97.4Very high170 Ų17046.4 Ų46.479%0.79425%0.248SC*.THydrogen-bonded Turntrans-86.4-1.3-175.1-46.8-173152.300113.7H121H121-E123 VanDerWaalsContact C-N 3.33Å; H121-E123 PolarHBondContact O-N 2.89Å
124S97Very high97.4Very high13 Ų1344.5 Ų44.59%0.09123%0.234CC..SBendtrans-63.3133.6179-62.30000111.3H121 G122 Y126H121-S124 PolarHBondContact CE1-OG 2.85Å; H121-S124 PolarHBondContact N-OG 3.28Å; H121-S124 PolarHBondContact ND1-OG 2.96Å; H121-S124 WeakPolarHBondContact O-CB 3.31Å; H121-S124 PolarHBondContact O-N 2.9Å; H121-S124 PolarHBondContact O-OG 3.03Å; G122-S124 VanDerWaalsContact C-N 3.35Å; S124-Y126 WeakPolarHBondContact O-CD1 3.47Å; S124-Y126 PolarHBondContact O-N 2.87Å
125P96.5Very high97.4Very high86 Ų8641 Ų4156%0.55822%0.218SC*.  trans-55.9132.5177-27.235.3000113L111L111-P125 WeakPolarHBondContact CD2-O 3.46Å
126Y98Very high97.2Very high15 Ų1541.8 Ų41.86%0.05923%0.233CC..  trans-130.4165.4173.357.5-95.9000110.3K109 L110 S124 I128 M129 I145 N147 N152K109-Y126 HydrophobicContact CD-CD1 3.92Å; K109-Y126 HydrophobicContact CD-CG 4.17Å; K109-Y126 HydrophobicContact CG-CG 4.34Å; L110-Y126 CarbonylContact O-C 3.59Å; L110-Y126 WeakPolarHBondContact O-CA 3.49Å; L110-Y126 WeakPolarHBondContact O-CB 3.48Å; S124-Y126 WeakPolarHBondContact O-CD1 3.47Å; S124-Y126 PolarHBondContact O-N 2.87Å; Y126-I128 VanDerWaalsContact CD2-C 3.49Å; Y126-M129 HydrophobicContact CD2-CB 4.08Å; Y126-M129 HydrophobicContact CE1-CE 4.21Å; Y126-M129 HydrophobicContact CE2-CB 3.68Å; Y126-I145 HydrophobicContact CE2-CB 4.3Å; Y126-I145 HydrophobicContact CE2-CG2 4.13Å; Y126-N147 WeakPolarHBondContact O-CB 3.32Å; Y126-N152 VanDerWaalsContact OH-CG 3.31Å; Y126-N152 PolarHBondContact OH-ND2 3.17Å
127K98.1Very high96.7Very high42 Ų4247.5 Ų47.518%0.18326%0.26CS..SBendtrans-96-46.9177.6-45.9-69.4171.6147.60109.8L110 N147 L306 N307 D308 I309L110-K127 HydrophobicContact CB-CB 4.37Å; L110-K127 PolarHBondContact O-N 3.27Å; K127-N147 PolarHBondContact O-N 3.22Å; K127-L306 HydrophobicContact CB-CD1 4.29Å; K127-L306 HydrophobicContact CB-CD2 4.26Å; K127-N307 PolarHBondContact NZ-O 2.89Å; K127-D308 WeakPolarHBondContact CE-O 3.08Å; K127-D308 PolarHBondContact NZ-O 3.33Å; K127-D308 IonicContact NZ-OD2 2.75Å; K127-I309 HydrophobicContact CG-CG1 4.32Å
128I98.5Very high96.3Very high0 Ų051.7 Ų51.70%030%0.295CS..EExtended strand (participates in β ladder)trans-135145.8170.1-76.3-174.5000109.5M89 L91 K109 L110 Y126 F130 I145 F146 L172 V174 L306M89-I128 HydrophobicContact CE-CD1 3.84Å; L91-I128 HydrophobicContact CD2-CG2 4.15Å; K109-I128 CarbonylContact C-O 3.53Å; K109-I128 VanDerWaalsContact CA-O 3.29Å; K109-I128 WeakPolarHBondContact CA-O 3.48Å; L110-I128 PolarHBondContact N-O 3.02Å; Y126-I128 VanDerWaalsContact CD2-C 3.49Å; I128-F130 HydrophobicContact CG2-CB 3.84Å; I128-I145 CarbonylContact C-O 3.47Å; I128-I145 VanDerWaalsContact CA-O 3.26Å; I128-I145 WeakPolarHBondContact CA-O 3.24Å; I128-F146 HydrophobicContact CD1-CD1 3.81Å; I128-F146 HydrophobicContact CD1-CE1 3.41Å; I128-F146 VanDerWaalsContact CD1-CE1 3.41Å; I128-F146 HydrophobicContact CD1-CZ 3.86Å; I128-F146 HydrophobicContact CG1-CD1 3.76Å; I128-F146 HydrophobicContact CG1-CE1 3.92Å; I128-F146 HydrophobicContact CG1-CG 4.27Å; I128-L172 HydrophobicContact CD1-CD2 3.92Å; I128-L172 HydrophobicContact CG2-CD2 4.08Å; I128-V174 HydrophobicContact CD1-CG2 4.31Å; I128-L306 HydrophobicContact CD1-CD1 3.7Å; I128-L306 HydrophobicContact CG1-CD1 3.8Å; I128-L306 HydrophobicContact CG1-CD2 4.38Å
129M98.7Very high95.9Very high15 Ų1547.4 Ų47.47%0.07428%0.28CS..EExtended strand (participates in β ladder)trans-115.2128.5154.6-177.8-154.5-72.400107.9Y107 I108 K109 Y126 I145Y107-M129 HydrophobicContact CD1-SD 4.03Å; Y107-M129 HydrophobicContact CD2-CE 4.18Å; Y107-M129 HydrophobicContact CD2-CG 3.32Å; Y107-M129 HydrophobicContact CD2-SD 3.57Å; Y107-M129 VanDerWaalsContact CD2-SD 3.57Å; Y107-M129 HydrophobicContact CE1-SD 4.04Å; Y107-M129 HydrophobicContact CE2-CE 3.63Å; Y107-M129 HydrophobicContact CE2-CG 3.82Å; Y107-M129 HydrophobicContact CE2-SD 3.58Å; Y107-M129 VanDerWaalsContact CE2-SD 3.58Å; Y107-M129 HydrophobicContact CG-CG 3.73Å; Y107-M129 HydrophobicContact CG-SD 3.79Å; I108-M129 WeakPolarHBondContact O-CA 3.18Å; K109-M129 VanDerWaalsContact CE-CE 3.44Å; K109-M129 HydrophobicContact CG-CB 4.04Å; K109-M129 HydrophobicContact CG-CG 4.03Å; Y126-M129 HydrophobicContact CD2-CB 4.08Å; Y126-M129 HydrophobicContact CE1-CE 4.21Å; Y126-M129 HydrophobicContact CE2-CB 3.68Å; M129-I145 HydrophobicContact CB-CB 4.16Å; M129-I145 HydrophobicContact CB-CD1 4.49Å; M129-I145 HydrophobicContact CB-CG1 4.41Å; M129-I145 HydrophobicContact CE-CD1 4.18Å; M129-I145 PolarHBondContact N-O 3.5Å; M129-I145 PolarHBondContact O-N 3.01Å; M129-I145 HydrophobicContact SD-CD1 3.61Å; M129-I145 HydrophobicContact SD-CG1 4.32Å
130F98.8Very high95.8Very high0 Ų045.9 Ų45.90%027%0.273CS..EExtended strand (participates in β ladder)trans-141135-177171.4-119.2000112L91 F93 Y107 I108 I128 V142 H143 V144 T171 L172 V182L91-F130 HydrophobicContact CD2-CB 3.96Å; L91-F130 HydrophobicContact CD2-CD1 4.09Å; L91-F130 HydrophobicContact CD2-CG 4.43Å; L91-F130 HydrophobicContact CG-CD1 4.15Å; F93-F130 HydrophobicContact CD1-CD1 4.39Å; F93-F130 HydrophobicContact CD1-CE1 4.4Å; F93-F130 AromaticContact CE1-CD1 3.88Å; F93-F130 HydrophobicContact CE1-CD1 3.88Å; F93-F130 HydrophobicContact CE1-CE1 4.03Å; Y107-F130 CarbonylContact C-O 3.44Å; Y107-F130 VanDerWaalsContact CA-O 3.31Å; Y107-F130 WeakPolarHBondContact CA-O 3.41Å; Y107-F130 WeakPolarHBondContact CB-O 3.42Å; I108-F130 PolarHBondContact N-O 2.85Å; I108-F130 PolarHBondContact O-N 2.82Å; I128-F130 HydrophobicContact CG2-CB 3.84Å; F130-V142 HydrophobicContact CD2-CG1 4.1Å; F130-V142 HydrophobicContact CE2-CG1 3.57Å; F130-V142 HydrophobicContact CZ-CG1 4.37Å; F130-H143 WeakPolarHBondContact CA-O 3.5Å; F130-V144 HydrophobicContact CD2-CG2 4.1Å; F130-V144 HydrophobicContact CE2-CG2 4.35Å; F130-T171 VanDerWaalsContact CZ-C 3.47Å; F130-L172 HydrophobicContact CB-CD2 4.09Å; F130-L172 HydrophobicContact CD1-CB 3.73Å; F130-L172 HydrophobicContact CD2-CB 3.83Å; F130-L172 HydrophobicContact CD2-CD2 4.12Å; F130-L172 HydrophobicContact CD2-CG 4.44Å; F130-L172 HydrophobicContact CE1-CB 3.68Å; F130-L172 HydrophobicContact CE2-CB 3.79Å; F130-L172 HydrophobicContact CG-CB 3.81Å; F130-L172 HydrophobicContact CG-CD2 4Å; F130-L172 HydrophobicContact CZ-CB 3.72Å; F130-V182 HydrophobicContact CE2-CG1 3.95Å; F130-V182 HydrophobicContact CZ-CG1 4.26Å
131G98.4Very high95.7Very high0 Ų048.9 Ų48.90%029%0.286CS..EExtended strand (participates in β ladder)trans132.2-178.7169.800000114.6V142 H143G131-V142 CarbonylContact O-C 3.57Å; G131-V142 WeakPolarHBondContact O-CA 3.29Å; G131-H143 PolarHBondContact N-O 2.94Å; G131-H143 VanDerWaalsContact N-O 3.08Å; G131-H143 PolarHBondContact O-N 3.28Å
132P98.1Very high95.8Very high1 Ų147.6 Ų47.61%0.00628%0.28CS..EExtended strand (participates in β ladder)trans-66.2147.1-175.327-35.7000113.9V95 A106 Y107 C161 Y170V95-P132 HydrophobicContact CB-CG 4.44Å; V95-P132 HydrophobicContact CG1-CG 4.42Å; V95-P132 HydrophobicContact CG2-CG 3.96Å; A106-P132 CarbonylContact C-O 3.58Å; A106-P132 VanDerWaalsContact C-O 3.25Å; A106-P132 WeakPolarHBondContact CA-O 3.35Å; A106-P132 HydrophobicContact CB-CG 3.93Å; A106-P132 PolarHBondContact N-O 2.96Å; A106-P132 WeakPolarHBondContact O-CD 3.49Å; Y107-P132 PolarHBondContact N-O 3.18Å; P132-C161 HydrophobicContact CB-CB 3.75Å; P132-Y170 HydrophobicContact CB-CE1 4.26Å; P132-Y170 HydrophobicContact CB-CE2 4.41Å; P132-Y170 HydrophobicContact CG-CD2 4.21Å; P132-Y170 HydrophobicContact CG-CE1 4.23Å; P132-Y170 HydrophobicContact CG-CE2 3.7Å
133D97.8Very high96Very high30 Ų3046.4 Ų46.416%0.1626%0.262CS..EExtended strand (participates in β ladder)trans-142.1129168.9-178.830.7000109.2G105 Y107 T139 K141 H143G105-D133 WeakPolarHBondContact CA-OD1 3.49Å; Y107-D133 HydrophobicContact CD1-CB 4.33Å; D133-T139 HydrophobicContact CB-CG2 4.33Å; D133-K141 PolarHBondContact N-O 2.88Å; D133-K141 PolarHBondContact O-N 2.78Å; D133-K141 VanDerWaalsContact O-N 3.1Å; D133-H143 WeakPolarHBondContact CB-CD2 3.46Å; D133-H143 VanDerWaalsContact CB-NE2 3.32Å; D133-H143 WeakPolarHBondContact CB-NE2 3.44Å; D133-H143 IonicContact OD2-CD2 2.73Å; D133-H143 IonicContact OD2-CE1 2.96Å; D133-H143 IonicContact OD2-NE2 2.65Å; D133-H143 PolarHBondContact OD2-NE2 3.17Å
134I97.4Very high96.1Very high4 Ų438.3 Ų38.32%0.02122%0.224CC..EExtended strand (participates in β ladder)trans-123.1127.5-176-63.4167.5000107.1F97 V101 C103 G104 T139 D163F97-I134 HydrophobicContact CE2-CD1 3.71Å; F97-I134 HydrophobicContact CZ-CD1 3.76Å; V101-I134 HydrophobicContact CG1-CB 4.25Å; V101-I134 HydrophobicContact CG1-CG2 4.24Å; C103-I134 CarbonylContact C-O 3.54Å; C103-I134 VanDerWaalsContact CA-O 3.23Å; C103-I134 WeakPolarHBondContact CA-O 3.35Å; G104-I134 PolarHBondContact N-O 3.18Å; G104-I134 PolarHBondContact O-N 3.18Å; I134-T139 CarbonylContact C-O 3.56Å; I134-T139 WeakPolarHBondContact CA-O 3.18Å; I134-D163 HydrophobicContact CD1-CB 3.66Å; I134-D163 HydrophobicContact CG1-CB 4.37Å
135C95.5Very high96.2Very high49 Ų4938.1 Ų38.133%0.33122%0.222SC..EExtended strand (participates in β ladder)trans-153.2102.4168.1-154.80000110.5C103 A138 T139C103-C135 HydrophobicContact CB-CB 3.93Å; C103-C135 WeakPolarHBondContact CB-SG 3.46Å; C103-C135 WeakPolarHBondContact SG-CB 3.13Å; C103-C135 CovalentContact SG-SG 2.05Å; C103-C135 PolarHBondContact SG-SG 3.07Å; C135-A138 PolarHBondContact O-N 2.78Å; C135-T139 PolarHBondContact N-O 3.09Å; C135-T139 PolarHBondContact O-N 2.94Å; C135-T139 VanDerWaalsContact O-N 3.15Å
136G92.3Very high96.3Very high42 Ų4234.2 Ų34.243%0.43320%0.196SC..THydrogen-bonded Turntrans59.7-138.6-17600000113S102 K140S102-G136 PolarHBondContact O-N 3.31Å; G136-K140 WeakPolarHBondContact O-CE 3.42Å
137M88.2Confident96.3Very high190 Ų19035.6 Ų35.694%0.93620%0.204SC*.THydrogen-bonded Turntrans-97.1-5.4174-60.8-175.8-66.500113
138A88.2Confident96.2Very high100 Ų10034.9 Ų34.983%0.82620%0.201SC*.THydrogen-bonded Turntrans-91.4-31.5-174.400000113C135C135-A138 PolarHBondContact O-N 2.78Å
139T90.6Very high95.9Very high37 Ų3742.9 Ų42.923%0.22724%0.236CC..EExtended strand (participates in β ladder)trans-122113.1175.5-52.40000108.9D133 I134 C135 K141D133-T139 HydrophobicContact CB-CG2 4.33Å; I134-T139 CarbonylContact C-O 3.56Å; I134-T139 WeakPolarHBondContact CA-O 3.18Å; C135-T139 PolarHBondContact N-O 3.09Å; C135-T139 PolarHBondContact O-N 2.94Å; C135-T139 VanDerWaalsContact O-N 3.15Å; T139-K141 HydrophobicContact CG2-CG 4.21Å
140K94.8Very high95.6Very high92 Ų9245.2 Ų45.240%0.426%0.263SS..EExtended strand (participates in β ladder)trans-145.769.3168.1-70.6-164.9177.3-171.10109G136 C161 D163G136-K140 WeakPolarHBondContact O-CE 3.42Å; K140-C161 PolarHBondContact O-N 2.94Å; K140-D163 WeakPolarHBondContact CE-OD2 3.21Å; K140-D163 IonicContact NZ-OD2 3.75Å; K140-D163 PolarHBondContact NZ-OD2 3.07Å
141K97.3Very high95.5Very high63 Ų6351.4 Ų51.427%0.27429%0.29SS..EExtended strand (participates in β ladder)trans-141.4155.7-169.964.4-178.2178.9-174.70114D133 T139 I159 C161D133-K141 PolarHBondContact N-O 2.88Å; D133-K141 PolarHBondContact O-N 2.78Å; D133-K141 VanDerWaalsContact O-N 3.1Å; T139-K141 HydrophobicContact CG2-CG 4.21Å; K141-I159 CarbonylContact C-O 3.55Å; K141-I159 WeakPolarHBondContact CA-O 3.31Å; K141-I159 WeakPolarHBondContact CB-O 3.46Å; K141-C161 PolarHBondContact N-SG 2.75Å; K141-C161 VanDerWaalsContact N-SG 3.41Å
142V98.4Very high95.5Very high1 Ų154.5 Ų54.51%0.00631%0.307CS..EExtended strand (participates in β ladder)trans-83.5114.2167-175.80000107.5F130 G131 I159 C161 Y170 V182 V184F130-V142 HydrophobicContact CD2-CG1 4.1Å; F130-V142 HydrophobicContact CE2-CG1 3.57Å; F130-V142 HydrophobicContact CZ-CG1 4.37Å; G131-V142 CarbonylContact O-C 3.57Å; G131-V142 WeakPolarHBondContact O-CA 3.29Å; V142-I159 HydrophobicContact CB-CB 4.13Å; V142-I159 HydrophobicContact CB-CG2 3.93Å; V142-I159 HydrophobicContact CG2-CG2 4.1Å; V142-I159 PolarHBondContact N-O 2.79Å; V142-C161 HydrophobicContact CG2-CB 3.89Å; V142-Y170 HydrophobicContact CG1-CD1 4.42Å; V142-Y170 HydrophobicContact CG2-CD1 3.94Å; V142-Y170 HydrophobicContact CG2-CE1 3.58Å; V142-V182 HydrophobicContact CG1-CG1 4.48Å; V142-V184 HydrophobicContact CG2-CG2 4.48Å
143H98.1Very high95.5Very high25 Ų2555.2 Ų55.212%0.11631%0.31CS..EExtended strand (participates in β ladder)trans-73141.5169.8-71.4-67.8000110F130 G131 D133 I145F130-H143 WeakPolarHBondContact CA-O 3.5Å; G131-H143 PolarHBondContact N-O 2.94Å; G131-H143 VanDerWaalsContact N-O 3.08Å; G131-H143 PolarHBondContact O-N 3.28Å; D133-H143 WeakPolarHBondContact CB-CD2 3.46Å; D133-H143 VanDerWaalsContact CB-NE2 3.32Å; D133-H143 WeakPolarHBondContact CB-NE2 3.44Å; D133-H143 IonicContact OD2-CD2 2.73Å; D133-H143 IonicContact OD2-CE1 2.96Å; D133-H143 IonicContact OD2-NE2 2.65Å; D133-H143 PolarHBondContact OD2-NE2 3.17Å; H143-I145 HydrophobicContact CB-CD1 4.33Å; H143-I145 HydrophobicContact CB-CG1 4.1Å
144V98.6Very high95.5Very high0 Ų058.3 Ų58.30%033%0.326CS..EExtended strand (participates in β ladder)trans-132.8100.4164.1-165.70000107F130 F146 I155 I159 L172 V182 W198F130-V144 HydrophobicContact CD2-CG2 4.1Å; F130-V144 HydrophobicContact CE2-CG2 4.35Å; V144-F146 HydrophobicContact CG1-CD2 4.38Å; V144-F146 HydrophobicContact CG1-CE2 3.74Å; V144-I155 HydrophobicContact CB-CB 4.28Å; V144-I155 HydrophobicContact CB-CD1 4.35Å; V144-I155 HydrophobicContact CB-CG2 4.17Å; V144-I155 HydrophobicContact CG2-CD1 4.35Å; V144-I155 WeakPolarHBondContact O-CB 3.47Å; V144-I155 PolarHBondContact O-N 3.17Å; V144-I155 VanDerWaalsContact O-N 3.17Å; V144-I159 HydrophobicContact CG2-CD1 3.96Å; V144-L172 HydrophobicContact CG1-CD1 3.82Å; V144-L172 HydrophobicContact CG1-CD2 3.93Å; V144-V182 HydrophobicContact CG2-CG2 3.94Å; V144-W198 HydrophobicContact CB-CZ2 3.94Å; V144-W198 HydrophobicContact CG1-CH2 4.38Å; V144-W198 HydrophobicContact CG1-CZ2 3.69Å; V144-W198 PolarHBondContact O-NE1 2.85Å
145I98.5Very high95.5Very high9 Ų959.2 Ų59.25%0.04633%0.33CS..EExtended strand (participates in β ladder)trans-120.2122.4-174.7-42.4-174.7000109Y126 I128 M129 H143 N152 H153 L154Y126-I145 HydrophobicContact CE2-CB 4.3Å; Y126-I145 HydrophobicContact CE2-CG2 4.13Å; I128-I145 CarbonylContact C-O 3.47Å; I128-I145 VanDerWaalsContact CA-O 3.26Å; I128-I145 WeakPolarHBondContact CA-O 3.24Å; M129-I145 HydrophobicContact CB-CB 4.16Å; M129-I145 HydrophobicContact CB-CD1 4.49Å; M129-I145 HydrophobicContact CB-CG1 4.41Å; M129-I145 HydrophobicContact CE-CD1 4.18Å; M129-I145 PolarHBondContact N-O 3.5Å; M129-I145 PolarHBondContact O-N 3.01Å; M129-I145 HydrophobicContact SD-CD1 3.61Å; M129-I145 HydrophobicContact SD-CG1 4.32Å; H143-I145 HydrophobicContact CB-CD1 4.33Å; H143-I145 HydrophobicContact CB-CG1 4.1Å; I145-N152 HydrophobicContact CG2-CB 4.02Å; I145-H153 WeakPolarHBondContact CA-O 3.26Å; I145-H153 WeakPolarHBondContact CG2-O 3.4Å; I145-L154 HydrophobicContact CD1-CD1 4.12Å; I145-L154 HydrophobicContact CD1-CG 3.89Å; I145-L154 HydrophobicContact CG1-CG 4.11Å; I145-L154 HydrophobicContact CG2-CD1 4.12Å; I145-L154 HydrophobicContact CG2-CG 4.43Å
146F98.4Very high95.6Very high3 Ų361.8 Ų61.81%0.01334%0.336CS..EExtended strand (participates in β ladder)trans-102.4142.5174.1-71.3-102.5000109.8I128 V144 H153 V174 L194 W198 M200 L306I128-F146 HydrophobicContact CD1-CD1 3.81Å; I128-F146 HydrophobicContact CD1-CE1 3.41Å; I128-F146 VanDerWaalsContact CD1-CE1 3.41Å; I128-F146 HydrophobicContact CD1-CZ 3.86Å; I128-F146 HydrophobicContact CG1-CD1 3.76Å; I128-F146 HydrophobicContact CG1-CE1 3.92Å; I128-F146 HydrophobicContact CG1-CG 4.27Å; V144-F146 HydrophobicContact CG1-CD2 4.38Å; V144-F146 HydrophobicContact CG1-CE2 3.74Å; F146-H153 PolarHBondContact N-O 3.24Å; F146-H153 VanDerWaalsContact N-O 3.12Å; F146-H153 PolarHBondContact O-N 3.48Å; F146-V174 HydrophobicContact CE1-CG1 4.18Å; F146-V174 HydrophobicContact CE1-CG2 4.12Å; F146-V174 HydrophobicContact CZ-CG1 4.38Å; F146-V174 HydrophobicContact CZ-CG2 3.85Å; F146-L194 HydrophobicContact CD2-CD2 4.3Å; F146-L194 HydrophobicContact CE1-CD1 4.37Å; F146-L194 HydrophobicContact CE1-CD2 4.04Å; F146-L194 HydrophobicContact CE2-CD2 3.6Å; F146-L194 HydrophobicContact CZ-CD2 3.46Å; F146-L194 VanDerWaalsContact CZ-CD2 3.46Å; F146-W198 HydrophobicContact CD2-CD2 4.4Å; F146-W198 AromaticContact CD2-CE2 3.71Å; F146-W198 AromaticContact CD2-CZ2 3.81Å; F146-W198 HydrophobicContact CD2-CZ2 3.81Å; F146-W198 AromaticContact CD2-NE1 3.76Å; F146-W198 AromaticContact CE2-CE2 3.91Å; F146-W198 AromaticContact CE2-CH2 3.94Å; F146-W198 HydrophobicContact CE2-CH2 3.94Å; F146-W198 AromaticContact CE2-CZ2 3.52Å; F146-W198 HydrophobicContact CE2-CZ2 3.52Å; F146-M200 HydrophobicContact CB-CE 3.65Å; F146-M200 HydrophobicContact CD1-CE 4.45Å; F146-M200 HydrophobicContact CD2-CE 3.91Å; F146-M200 HydrophobicContact CG-CE 3.78Å; F146-L306 HydrophobicContact CD1-CD2 4.43Å
147N97.3Very high95.8Very high45 Ų4562.8 Ų62.824%0.24133%0.328CS..EExtended strand (participates in β ladder)trans-90.5124163-170.4-77.2000109.8Y126 K127 G150 K151 N152Y126-N147 WeakPolarHBondContact O-CB 3.32Å; K127-N147 PolarHBondContact O-N 3.22Å; N147-G150 PolarHBondContact ND2-O 3.44Å; N147-G150 VanDerWaalsContact OD1-CA 3.3Å; N147-G150 WeakPolarHBondContact OD1-CA 3.48Å; N147-G150 PolarHBondContact OD1-N 3.19Å; N147-K151 CarbonylContact C-O 3.57Å; N147-K151 VanDerWaalsContact CA-O 3.3Å; N147-K151 WeakPolarHBondContact CA-O 3.33Å; N147-K151 PolarHBondContact ND2-O 2.99Å; N147-N152 PolarHBondContact ND2-OD1 3.16Å
148Y96.1Very high96.2Very high26 Ų2661.3 Ų61.310%0.10232%0.319CS..EExtended strand (participates in β ladder)trans-129.7126.8175.7-177.6-107.4000109.2G150 K151 M200 L201 D300 L303Y148-G150 PolarHBondContact O-N 3.49Å; Y148-K151 PolarHBondContact N-O 2.92Å; Y148-K151 PolarHBondContact O-N 3.27Å; Y148-M200 HydrophobicContact CD1-CB 3.83Å; Y148-M200 VanDerWaalsContact CD1-O 3.31Å; Y148-M200 WeakPolarHBondContact CD1-O 3.3Å; Y148-M200 HydrophobicContact CE1-CB 4.23Å; Y148-M200 WeakPolarHBondContact CE1-O 3.23Å; Y148-M200 HydrophobicContact CG-CB 4.17Å; Y148-M200 HydrophobicContact CG-SD 4.35Å; Y148-L201 HydrophobicContact CE1-CD2 4.09Å; Y148-L201 WeakPolarHBondContact OH-CD2 3.08Å; Y148-D300 PolarHBondContact OH-OD2 2.95Å; Y148-L303 HydrophobicContact CD2-CD2 3.99Å; Y148-L303 HydrophobicContact CE1-CD2 4.17Å; Y148-L303 HydrophobicContact CE2-CD2 3.43Å; Y148-L303 VanDerWaalsContact CE2-CD2 3.43Å
149K92.8Very high96.7Very high169 Ų16956.7 Ų56.774%0.73528%0.281SS*.THydrogen-bonded Turntrans49.733.1-178-65.6172176.9154.50114
150G92.6Very high96.9Very high63 Ų6359.3 Ų59.365%0.64930%0.298SS*.THydrogen-bonded Turntrans88.6-7.8178.800000115.2N147 Y148N147-G150 PolarHBondContact ND2-O 3.44Å; N147-G150 VanDerWaalsContact OD1-CA 3.3Å; N147-G150 WeakPolarHBondContact OD1-CA 3.48Å; N147-G150 PolarHBondContact OD1-N 3.19Å; Y148-G150 PolarHBondContact O-N 3.49Å
151K96.6Very high96.9Very high131 Ų13155.6 Ų55.657%0.5728%0.284SS*.EExtended strand (participates in β ladder)trans-98.5141.8174.7178.7178171.4-168.70110.3N147 Y148 H153N147-K151 CarbonylContact C-O 3.57Å; N147-K151 VanDerWaalsContact CA-O 3.3Å; N147-K151 WeakPolarHBondContact CA-O 3.33Å; N147-K151 PolarHBondContact ND2-O 2.99Å; Y148-K151 PolarHBondContact N-O 2.92Å; Y148-K151 PolarHBondContact O-N 3.27Å; K151-H153 PolarHBondContact O-CD2 2.75Å
152N97.7Very high96.8Very high65 Ų6556 Ų5635%0.34829%0.286SS..EExtended strand (participates in β ladder)trans-85128.1170.1-62.3-30.1000109.6Y126 I145 N147Y126-N152 VanDerWaalsContact OH-CG 3.31Å; Y126-N152 PolarHBondContact OH-ND2 3.17Å; I145-N152 HydrophobicContact CG2-CB 4.02Å; N147-N152 PolarHBondContact ND2-OD1 3.16Å
153H98.1Very high96.5Very high15 Ų1559.1 Ų59.17%0.06930%0.302CS..EExtended strand (participates in β ladder)trans-116.1118.9178.5-62.7-104.5000109.2I145 F146 K151 W198 D199 M200I145-H153 WeakPolarHBondContact CA-O 3.26Å; I145-H153 WeakPolarHBondContact CG2-O 3.4Å; F146-H153 PolarHBondContact N-O 3.24Å; F146-H153 VanDerWaalsContact N-O 3.12Å; F146-H153 PolarHBondContact O-N 3.48Å; K151-H153 PolarHBondContact O-CD2 2.75Å; H153-W198 HydrophobicContact CB-CB 4.4Å; H153-W198 PolarHBondContact O-NE1 2.76Å; H153-D199 PolarHBondContact CE1-O 2.91Å; H153-D199 PolarHBondContact ND1-O 3.16Å; H153-M200 HydrophobicContact CB-CG 4.32Å
154L97.7Very high96.4Very high95 Ų9560.5 Ų60.550%0.49731%0.311SS..EExtended strand (participates in β ladder)trans-80.3148.4174-75.869.8000109.9I145I145-L154 HydrophobicContact CD1-CD1 4.12Å; I145-L154 HydrophobicContact CD1-CG 3.89Å; I145-L154 HydrophobicContact CG1-CG 4.11Å; I145-L154 HydrophobicContact CG2-CD1 4.12Å; I145-L154 HydrophobicContact CG2-CG 4.43Å
155I98.1Very high96.2Very high23 Ų2364.5 Ų64.512%0.11833%0.332CS..  trans-63.3139.6171-169.9173.9000110.6V144 K157 I159 Y180 D197 W198V144-I155 HydrophobicContact CB-CB 4.28Å; V144-I155 HydrophobicContact CB-CD1 4.35Å; V144-I155 HydrophobicContact CB-CG2 4.17Å; V144-I155 HydrophobicContact CG2-CD1 4.35Å; V144-I155 WeakPolarHBondContact O-CB 3.47Å; V144-I155 PolarHBondContact O-N 3.17Å; V144-I155 VanDerWaalsContact O-N 3.17Å; I155-K157 HydrophobicContact CD1-CB 4.28Å; I155-K157 HydrophobicContact CG1-CB 4.26Å; I155-I159 HydrophobicContact CD1-CD1 3.93Å; I155-I159 HydrophobicContact CD1-CG1 4.49Å; I155-Y180 HydrophobicContact CD1-CE2 4.09Å; I155-D197 HydrophobicContact CG1-CB 4.49Å; I155-W198 HydrophobicContact CB-CD2 4.48Å; I155-W198 HydrophobicContact CB-CH2 4.46Å; I155-W198 HydrophobicContact CB-CZ2 3.63Å; I155-W198 HydrophobicContact CD1-CH2 3.85Å; I155-W198 HydrophobicContact CD1-CZ2 3.78Å; I155-W198 HydrophobicContact CG1-CH2 4Å; I155-W198 HydrophobicContact CG1-CZ2 3.67Å; I155-W198 VanDerWaalsContact N-NE1 3.13Å
156K97.7Very high96.2Very high104 Ų10464.8 Ų64.845%0.45233%0.332SS..SBendtrans-73.6-27.3178.5-69168.2-172.8172.20113.6D196 D197 D199K156-D196 WeakPolarHBondContact CD-O 3.45Å; K156-D196 PolarHBondContact NZ-O 3.43Å; K156-D197 WeakPolarHBondContact CB-O 3.41Å; K156-D197 VanDerWaalsContact CG-O 3.26Å; K156-D197 WeakPolarHBondContact CG-O 3.41Å; K156-D197 PolarHBondContact N-O 3.07Å; K156-D199 WeakPolarHBondContact CE-OD1 3.48Å; K156-D199 WeakPolarHBondContact CE-OD2 3.49Å; K156-D199 IonicContact NZ-OD1 2.66Å; K156-D199 PolarHBondContact NZ-OD1 3.21Å; K156-D199 IonicContact NZ-OD2 2.72Å
157K97.2Very high96.1Very high62 Ų6264.7 Ų64.727%0.2733%0.332SS..SBendtrans-84.9150.8-178.1-60.8-176.8177155.80111.5I155 Y180 E190 E191 D197I155-K157 HydrophobicContact CD1-CB 4.28Å; I155-K157 HydrophobicContact CG1-CB 4.26Å; K157-Y180 PolarHBondContact NZ-OH 2.65Å; K157-E190 HydrophobicContact CD-CG 4.03Å; K157-E190 VanDerWaalsContact CD-OE1 3.32Å; K157-E190 WeakPolarHBondContact CD-OE1 3.44Å; K157-E190 VanDerWaalsContact CD-OE2 3.24Å; K157-E190 WeakPolarHBondContact CD-OE2 3.39Å; K157-E190 WeakPolarHBondContact CE-OE1 3.39Å; K157-E190 IonicContact NZ-OE1 3.34Å; K157-E190 PolarHBondContact NZ-OE1 2.71Å; K157-E191 PolarHBondContact NZ-O 2.78Å; K157-D197 VanDerWaalsContact CE-CG 3.46Å; K157-D197 WeakPolarHBondContact CE-OD1 3.23Å; K157-D197 VanDerWaalsContact CE-OD2 3.27Å; K157-D197 WeakPolarHBondContact CE-OD2 3.44Å; K157-D197 IonicContact NZ-OD1 2.83Å; K157-D197 IonicContact NZ-OD2 2.6Å; K157-D197 PolarHBondContact NZ-OD2 3.15Å
158E96Very high96.2Very high159 Ų15962.7 Ų62.774%0.74332%0.321SS*.  trans-100.6100.8176.9-60.4-161.1134.800110.8
159I97.5Very high96.3Very high3 Ų361.5 Ų61.52%0.01532%0.317CS..PPolyproline II helixtrans-90.1116.8176.8-53.3177.8000108.6K141 V142 V144 I155 V182 V189 E190K141-I159 CarbonylContact C-O 3.55Å; K141-I159 WeakPolarHBondContact CA-O 3.31Å; K141-I159 WeakPolarHBondContact CB-O 3.46Å; V142-I159 HydrophobicContact CB-CB 4.13Å; V142-I159 HydrophobicContact CB-CG2 3.93Å; V142-I159 HydrophobicContact CG2-CG2 4.1Å; V142-I159 PolarHBondContact N-O 2.79Å; V144-I159 HydrophobicContact CG2-CD1 3.96Å; I155-I159 HydrophobicContact CD1-CD1 3.93Å; I155-I159 HydrophobicContact CD1-CG1 4.49Å; I159-V182 HydrophobicContact CD1-CB 4.06Å; I159-V182 HydrophobicContact CD1-CG1 4.24Å; I159-V182 HydrophobicContact CD1-CG2 3.72Å; I159-V189 HydrophobicContact CG2-CG2 3.74Å; I159-E190 HydrophobicContact CD1-CB 3.7Å; I159-E190 HydrophobicContact CD1-CG 3.81Å; I159-E190 HydrophobicContact CG1-CB 3.95Å; I159-E190 HydrophobicContact CG1-CG 4Å
160P95.6Very high96.6Very high93 Ų9353.5 Ų53.560%0.60428%0.282SS*.BIsolated β-bridgetrans-69.2141.4179.528.6-34.5000111.8
161C94.3Very high96.9Very high14 Ų1450.7 Ų50.710%0.09525%0.252CS..PPolyproline II helixtrans-95.6172.5171.570.40000112.4P132 K140 K141 V142P132-C161 HydrophobicContact CB-CB 3.75Å; K140-C161 PolarHBondContact O-N 2.94Å; K141-C161 PolarHBondContact N-SG 2.75Å; K141-C161 VanDerWaalsContact N-SG 3.41Å; V142-C161 HydrophobicContact CG2-CB 3.89Å
162K95.2Very high97Very high71 Ų7144.4 Ų44.431%0.30923%0.225SC..PPolyproline II helixtrans-95.5139.6167.1-55-61.2-170.570.60109.8H168 Y170 V184 D185K162-H168 HydrophobicContact CB-CB 4.37Å; K162-H168 WeakPolarHBondContact CB-CD2 3.49Å; K162-H168 HydrophobicContact CG-CB 4.46Å; K162-Y170 PolarHBondContact N-OH 2.81Å; K162-V184 HydrophobicContact CG-CG1 4.03Å; K162-D185 IonicContact NZ-OD2 3.04Å; K162-D185 PolarHBondContact NZ-OD2 2.81Å
163D93.1Very high97.1Very high67 Ų6741.8 Ų41.836%0.35821%0.21SC..  trans-131.212.4-172.665.9-34.2000114I134 K140I134-D163 HydrophobicContact CD1-CB 3.66Å; I134-D163 HydrophobicContact CG1-CB 4.37Å; K140-D163 WeakPolarHBondContact CE-OD2 3.21Å; K140-D163 IonicContact NZ-OD2 3.75Å; K140-D163 PolarHBondContact NZ-OD2 3.07Å
164D94.8Very high97.1Very high54 Ų5441 Ų4129%0.28921%0.207SC..SBendtrans-90.6-177.1172.784.159.7000112.7K166 H168D164-K166 VanDerWaalsContact OD1-CB 3.29Å; D164-K166 WeakPolarHBondContact OD1-CB 3Å; D164-K166 VanDerWaalsContact OD1-CE 3.27Å; D164-K166 WeakPolarHBondContact OD1-CE 3.31Å; D164-K166 WeakPolarHBondContact OD1-CG 3.43Å; D164-K166 PolarHBondContact OD1-N 3.41Å; D164-K166 IonicContact OD1-NZ 2.73Å; D164-K166 PolarHBondContact OD1-NZ 3.32Å; D164-K166 WeakPolarHBondContact OD2-CE 3.44Å; D164-K166 IonicContact OD2-NZ 2.76Å; D164-K166 PolarHBondContact OD2-NZ 3.1Å; D164-H168 IonicContact OD1-NE2 2.73Å; D164-H168 IonicContact OD2-NE2 2.94Å
165L95.7Very high97.2Very high84 Ų8437.8 Ų37.844%0.4419%0.19SC..SBendtrans-88.8-0.4-169.9-51.6-176.4000114.6K99K99-L165 VanDerWaalsContact C-CD2 3.42Å
166K96.8Very high97.2Very high15 Ų1539.1 Ų39.17%0.06520%0.2CC..SBendtrans-76.8160.4176.6-67.5179.2-70.8-63.50111.4D164 H168 Y349 E352 V353 E356D164-K166 VanDerWaalsContact OD1-CB 3.29Å; D164-K166 WeakPolarHBondContact OD1-CB 3Å; D164-K166 VanDerWaalsContact OD1-CE 3.27Å; D164-K166 WeakPolarHBondContact OD1-CE 3.31Å; D164-K166 WeakPolarHBondContact OD1-CG 3.43Å; D164-K166 PolarHBondContact OD1-N 3.41Å; D164-K166 IonicContact OD1-NZ 2.73Å; D164-K166 PolarHBondContact OD1-NZ 3.32Å; D164-K166 WeakPolarHBondContact OD2-CE 3.44Å; D164-K166 IonicContact OD2-NZ 2.76Å; D164-K166 PolarHBondContact OD2-NZ 3.1Å; K166-H168 PolarHBondContact O-CD2 3.17Å; K166-Y349 HydrophobicContact CB-CD2 4.17Å; K166-Y349 HydrophobicContact CB-CE2 4.09Å; K166-Y349 HydrophobicContact CD-CD2 4.38Å; K166-Y349 HydrophobicContact CD-CE2 3.86Å; K166-E352 HydrophobicContact CG-CB 4.05Å; K166-V353 HydrophobicContact CD-CG2 3.55Å; K166-E356 WeakPolarHBondContact CE-OE2 3.47Å; K166-E356 VanDerWaalsContact NZ-CD 3.26Å; K166-E356 IonicContact NZ-OE1 3.54Å; K166-E356 PolarHBondContact NZ-OE1 2.87Å; K166-E356 IonicContact NZ-OE2 2.72Å; K166-E356 PolarHBondContact NZ-OE2 3.39Å
167T98Very high97.2Very high1 Ų139.1 Ų39.11%0.00621%0.205CC..  trans-77.3126.2172.1-45.90000108.9T94 V95 K96 W345 R348 Y349 E352T94-T167 HydrophobicContact CG2-CG2 4.19Å; V95-T167 CarbonylContact O-C 3.57Å; V95-T167 WeakPolarHBondContact O-CA 3.37Å; K96-T167 HydrophobicContact CB-CG2 4.26Å; T167-W345 PolarHBondContact O-NE1 2.96Å; T167-R348 WeakPolarHBondContact OG1-CD 3.47Å; T167-R348 PolarHBondContact OG1-NE 2.61Å; T167-Y349 VanDerWaalsContact O-CD2 3.3Å; T167-Y349 WeakPolarHBondContact O-CD2 3.49Å; T167-E352 VanDerWaalsContact CB-OE2 3.3Å; T167-E352 WeakPolarHBondContact CB-OE2 3.49Å; T167-E352 PolarHBondContact N-OE2 3.44Å; T167-E352 VanDerWaalsContact OG1-CD 3.27Å; T167-E352 PolarHBondContact OG1-OE1 3.5Å; T167-E352 PolarHBondContact OG1-OE2 3.2Å
168H98.6Very high97.2Very high3 Ų336.5 Ų36.51%0.01419%0.194CC..EExtended strand (participates in β ladder)trans-119.1138.7179.7-76.9-67.3000111.7T94 V95 K162 D164 K166 Y170 D185 Y349T94-H168 CarbonylContact C-O 3.51Å; T94-H168 VanDerWaalsContact CA-O 3.27Å; T94-H168 WeakPolarHBondContact CA-O 3.46Å; V95-H168 PolarHBondContact N-O 2.85Å; V95-H168 PolarHBondContact O-N 2.79Å; K162-H168 HydrophobicContact CB-CB 4.37Å; K162-H168 WeakPolarHBondContact CB-CD2 3.49Å; K162-H168 HydrophobicContact CG-CB 4.46Å; D164-H168 IonicContact OD1-NE2 2.73Å; D164-H168 IonicContact OD2-NE2 2.94Å; K166-H168 PolarHBondContact O-CD2 3.17Å; H168-Y170 HydrophobicContact CB-CD2 4.45Å; H168-Y170 HydrophobicContact CB-CE2 3.71Å; H168-D185 WeakPolarHBondContact CA-OD1 3.31Å; H168-D185 IonicContact CE1-OD1 2.7Å; H168-D185 IonicContact CE1-OD2 2.69Å; H168-D185 PolarHBondContact CE1-OD2 3.29Å; H168-D185 IonicContact CG-OD1 2.79Å; H168-D185 IonicContact ND1-OD1 3.56Å; H168-D185 PolarHBondContact ND1-OD1 3.29Å; H168-D185 IonicContact ND1-OD2 3.86Å; H168-D185 PolarHBondContact ND1-OD2 3.36Å; H168-Y349 AromaticContact CE1-CE2 3.57Å
169L98.8Very high97.3Very high1 Ų134.7 Ų34.71%0.00518%0.184CC..EExtended strand (participates in β ladder)trans-93.1126.4179.4-17570000109.8Q92 T94 V184 D185 N186 W345Q92-L169 HydrophobicContact CG-CD1 3.67Å; Q92-L169 HydrophobicContact CG-CG 4.36Å; T94-L169 HydrophobicContact CG2-CB 4.33Å; T94-L169 HydrophobicContact CG2-CD1 3.61Å; L169-V184 CarbonylContact O-C 3.58Å; L169-V184 VanDerWaalsContact O-CA 3.28Å; L169-V184 WeakPolarHBondContact O-CA 3.21Å; L169-D185 PolarHBondContact N-OD1 2.83Å; L169-D185 PolarHBondContact O-N 2.98Å; L169-N186 HydrophobicContact CD2-CB 4.49Å; L169-W345 HydrophobicContact CB-CD2 3.59Å; L169-W345 HydrophobicContact CB-CE3 3.89Å; L169-W345 HydrophobicContact CB-CG 3.87Å; L169-W345 HydrophobicContact CB-CZ2 4.41Å; L169-W345 HydrophobicContact CB-CZ3 4.4Å; L169-W345 HydrophobicContact CD1-CB 4.4Å; L169-W345 HydrophobicContact CD2-CD2 4.23Å; L169-W345 HydrophobicContact CD2-CE3 3.75Å; L169-W345 HydrophobicContact CD2-CZ3 4.27Å; L169-W345 HydrophobicContact CG-CD2 4.43Å; L169-W345 HydrophobicContact CG-CE3 4.42Å
170Y98.8Very high97.4Very high1 Ų134.6 Ų34.60%0.00418%0.183CC..EExtended strand (participates in β ladder)trans-118.8122.9177.4-68.5-86.5000109.7Q92 F93 V95 P132 V142 K162 H168 V184Q92-Y170 WeakPolarHBondContact CA-O 3.27Å; F93-Y170 PolarHBondContact N-O 3.48Å; F93-Y170 PolarHBondContact O-N 3.25Å; V95-Y170 HydrophobicContact CB-CD2 4.32Å; V95-Y170 HydrophobicContact CB-CE2 4.1Å; V95-Y170 HydrophobicContact CG2-CD2 4.01Å; V95-Y170 HydrophobicContact CG2-CE2 4.17Å; P132-Y170 HydrophobicContact CB-CE1 4.26Å; P132-Y170 HydrophobicContact CB-CE2 4.41Å; P132-Y170 HydrophobicContact CG-CD2 4.21Å; P132-Y170 HydrophobicContact CG-CE1 4.23Å; P132-Y170 HydrophobicContact CG-CE2 3.7Å; V142-Y170 HydrophobicContact CG1-CD1 4.42Å; V142-Y170 HydrophobicContact CG2-CD1 3.94Å; V142-Y170 HydrophobicContact CG2-CE1 3.58Å; K162-Y170 PolarHBondContact N-OH 2.81Å; H168-Y170 HydrophobicContact CB-CD2 4.45Å; H168-Y170 HydrophobicContact CB-CE2 3.71Å; Y170-V184 HydrophobicContact CD1-CG1 4.5Å; Y170-V184 HydrophobicContact CD1-CG2 3.85Å; Y170-V184 HydrophobicContact CE1-CG1 4.12Å; Y170-V184 HydrophobicContact CE1-CG2 3.88Å
171T98.9Very high97.5Very high3 Ų332.8 Ų32.82%0.01817%0.167CC..EExtended strand (participates in β ladder)trans-132125.4-177.3-51.10000111.1V90 L91 Q92 F130 I173 V182 L183V90-T171 HydrophobicContact CG1-CG2 3.41Å; V90-T171 VanDerWaalsContact CG1-CG2 3.41Å; L91-T171 WeakPolarHBondContact O-CA 3.35Å; Q92-T171 HydrophobicContact CB-CG2 4.08Å; Q92-T171 HydrophobicContact CG-CG2 4.41Å; Q92-T171 WeakPolarHBondContact CG-OG1 3.14Å; Q92-T171 PolarHBondContact OE1-OG1 2.87Å; F130-T171 VanDerWaalsContact CZ-C 3.47Å; T171-I173 HydrophobicContact CG2-CG1 4.31Å; T171-V182 WeakPolarHBondContact O-CA 3.33Å; T171-L183 PolarHBondContact N-O 2.88Å; T171-L183 PolarHBondContact O-N 2.86Å
172L98.9Very high97.8Very high0 Ų032.1 Ų32.10%016%0.162CC..EExtended strand (participates in β ladder)trans-109.3124.3171.517465.6000109.1V90 L91 I128 F130 V144 V174 Y180 V182V90-L172 CarbonylContact C-O 3.58Å; V90-L172 WeakPolarHBondContact CA-O 3.21Å; L91-L172 PolarHBondContact N-O 2.92Å; L91-L172 PolarHBondContact O-N 3.24Å; I128-L172 HydrophobicContact CD1-CD2 3.92Å; I128-L172 HydrophobicContact CG2-CD2 4.08Å; F130-L172 HydrophobicContact CB-CD2 4.09Å; F130-L172 HydrophobicContact CD1-CB 3.73Å; F130-L172 HydrophobicContact CD2-CB 3.83Å; F130-L172 HydrophobicContact CD2-CD2 4.12Å; F130-L172 HydrophobicContact CD2-CG 4.44Å; F130-L172 HydrophobicContact CE1-CB 3.68Å; F130-L172 HydrophobicContact CE2-CB 3.79Å; F130-L172 HydrophobicContact CG-CB 3.81Å; F130-L172 HydrophobicContact CG-CD2 4Å; F130-L172 HydrophobicContact CZ-CB 3.72Å; V144-L172 HydrophobicContact CG1-CD1 3.82Å; V144-L172 HydrophobicContact CG1-CD2 3.93Å; L172-V174 HydrophobicContact CD1-CG2 4.29Å; L172-V174 HydrophobicContact CD2-CG2 4.14Å; L172-V174 HydrophobicContact CG-CG2 3.92Å; L172-Y180 HydrophobicContact CD1-CD2 4.49Å; L172-V182 HydrophobicContact CD1-CG2 3.95Å
173I98.9Very high97.9Very high9 Ų929.9 Ų29.95%0.04615%0.154CC..EExtended strand (participates in β ladder)trans-107.7130.3173.4-53.1174.1000108.2T88 V90 T171 Y180 E181 L183 P334T88-I173 HydrophobicContact CG2-CG2 3.57Å; V90-I173 HydrophobicContact CG1-CG1 4.27Å; V90-I173 HydrophobicContact CG2-CG1 4.4Å; T171-I173 HydrophobicContact CG2-CG1 4.31Å; I173-Y180 CarbonylContact O-C 3.55Å; I173-Y180 WeakPolarHBondContact O-CA 3.28Å; I173-Y180 WeakPolarHBondContact O-CB 3.37Å; I173-E181 HydrophobicContact CB-CB 4.27Å; I173-E181 HydrophobicContact CD1-CB 4.36Å; I173-E181 PolarHBondContact N-O 3.21Å; I173-E181 PolarHBondContact O-N 2.78Å; I173-L183 HydrophobicContact CD1-CD1 3.64Å; I173-L183 HydrophobicContact CG1-CD1 4.13Å; I173-P334 HydrophobicContact CD1-CB 4.01Å; I173-P334 HydrophobicContact CD1-CG 4.33Å; I173-P334 HydrophobicContact CG2-CG 4.08Å
174V98.8Very high98.2Very high0 Ų027 Ų270%014%0.139CC..EExtended strand (participates in β ladder)trans-126.7119.4177.9-174.40000108.9T88 M89 I128 F146 L172 L194T88-V174 CarbonylContact C-O 3.53Å; T88-V174 WeakPolarHBondContact CA-O 3.37Å; M89-V174 HydrophobicContact CE-CG2 4.26Å; M89-V174 PolarHBondContact N-O 3.08Å; M89-V174 PolarHBondContact O-N 2.97Å; I128-V174 HydrophobicContact CD1-CG2 4.31Å; F146-V174 HydrophobicContact CE1-CG1 4.18Å; F146-V174 HydrophobicContact CE1-CG2 4.12Å; F146-V174 HydrophobicContact CZ-CG1 4.38Å; F146-V174 HydrophobicContact CZ-CG2 3.85Å; L172-V174 HydrophobicContact CD1-CG2 4.29Å; L172-V174 HydrophobicContact CD2-CG2 4.14Å; L172-V174 HydrophobicContact CG-CG2 3.92Å; V174-L194 HydrophobicContact CG1-CD1 4.29Å
175N98.5Very high98.4Very high27 Ų2725.4 Ų25.414%0.14413%0.13CC..  trans-108.1153-168.7-67.8-73.2000113.3T88 N177 N178 K179 Y304T88-N175 VanDerWaalsContact CG2-OD1 3.26Å; T88-N175 WeakPolarHBondContact CG2-OD1 3.42Å; T88-N175 PolarHBondContact OG1-OD1 3.05Å; N175-N177 VanDerWaalsContact CB-OD1 3.24Å; N175-N177 WeakPolarHBondContact CB-OD1 3.39Å; N175-N177 PolarHBondContact O-N 3.42Å; N175-N178 PolarHBondContact O-N 3.12Å; N175-K179 WeakPolarHBondContact CB-O 3.31Å; N175-K179 PolarHBondContact N-O 2.75Å; N175-Y304 WeakPolarHBondContact O-CB 3.46Å
176P98.3Very high98.5Very high51 Ų5122.4 Ų22.433%0.33111%0.114SC..THydrogen-bonded Turntrans-61.8-0.3-179.9-2736.5000117.8K87 T88 Y304K87-P176 WeakPolarHBondContact O-CG 3.38Å; T88-P176 WeakPolarHBondContact OG1-CD 3.33Å; P176-Y304 HydrophobicContact CB-CE1 4.28Å; P176-Y304 HydrophobicContact CB-CE2 4Å; P176-Y304 HydrophobicContact CG-CE2 4.26Å; P176-Y304 WeakPolarHBondContact O-CE1 3.43Å
177N97.8Very high98.5Very high103 Ų10324.4 Ų24.455%0.55113%0.133SC*.THydrogen-bonded Turntrans-110.324179.959.56.6000111.7N175 K179N175-N177 VanDerWaalsContact CB-OD1 3.24Å; N175-N177 WeakPolarHBondContact CB-OD1 3.39Å; N175-N177 PolarHBondContact O-N 3.42Å; N177-K179 PolarHBondContact O-N 3.4Å; N177-K179 VanDerWaalsContact OD1-CB 3.29Å; N177-K179 WeakPolarHBondContact OD1-CB 3.41Å; N177-K179 PolarHBondContact OD1-N 2.77Å
178N98.3Very high98.5Very high8 Ų828.7 Ų28.74%0.04315%0.152CC..SBendtrans55.522.9-173.2-67.8-19.8000114.6N175 S193 L194 D300 L303 Y304N175-N178 PolarHBondContact O-N 3.12Å; N178-S193 CarbonylContact O-C 3.56Å; N178-S193 VanDerWaalsContact O-CA 3.31Å; N178-S193 WeakPolarHBondContact O-CA 3.49Å; N178-L194 HydrophobicContact CB-CB 4.4Å; N178-L194 PolarHBondContact O-N 2.86Å; N178-D300 PolarHBondContact ND2-O 2.89Å; N178-L303 PolarHBondContact OD1-N 2.84Å; N178-Y304 WeakPolarHBondContact OD1-CD1 3.37Å; N178-Y304 PolarHBondContact OD1-N 3.2Å
179K98.6Very high98.5Very high120 Ų12031.8 Ų31.852%0.52217%0.171SC..EExtended strand (participates in β ladder)trans-96.5151.9171.3-64.5-168.4172.1-165.60112.1N175 N177 G192N175-K179 WeakPolarHBondContact CB-O 3.31Å; N175-K179 PolarHBondContact N-O 2.75Å; N177-K179 PolarHBondContact O-N 3.4Å; N177-K179 VanDerWaalsContact OD1-CB 3.29Å; N177-K179 WeakPolarHBondContact OD1-CB 3.41Å; N177-K179 PolarHBondContact OD1-N 2.77Å; K179-G192 VanDerWaalsContact CA-O 3.28Å; K179-G192 WeakPolarHBondContact CA-O 3.28Å; K179-G192 WeakPolarHBondContact CB-O 3.24Å
180Y98.8Very high98.5Very high1 Ų133.8 Ų33.80%0.00418%0.18CC..EExtended strand (participates in β ladder)trans-132.9158172.676.4-75.9000111.1I155 K157 L172 I173 V182 E190 E191 G192 L194 D197 W198I155-Y180 HydrophobicContact CD1-CE2 4.09Å; K157-Y180 PolarHBondContact NZ-OH 2.65Å; L172-Y180 HydrophobicContact CD1-CD2 4.49Å; I173-Y180 CarbonylContact O-C 3.55Å; I173-Y180 WeakPolarHBondContact O-CA 3.28Å; I173-Y180 WeakPolarHBondContact O-CB 3.37Å; Y180-V182 HydrophobicContact CD2-CG2 3.98Å; Y180-V182 HydrophobicContact CE2-CG2 4.06Å; Y180-E190 HydrophobicContact CE2-CG 3.97Å; Y180-E191 WeakPolarHBondContact O-CA 3.48Å; Y180-G192 VanDerWaalsContact CE1-CA 3.41Å; Y180-G192 PolarHBondContact N-O 3.29Å; Y180-G192 VanDerWaalsContact N-O 3.17Å; Y180-G192 PolarHBondContact O-N 3.24Å; Y180-G192 VanDerWaalsContact O-N 3.14Å; Y180-L194 HydrophobicContact CD1-CD2 4.25Å; Y180-D197 HydrophobicContact CE1-CB 4.16Å; Y180-D197 VanDerWaalsContact CE1-OD2 3.22Å; Y180-D197 WeakPolarHBondContact CE1-OD2 3.03Å; Y180-D197 PolarHBondContact OH-OD2 3.24Å; Y180-W198 AromaticContact CD1-CH2 3.63Å; Y180-W198 HydrophobicContact CD1-CH2 3.63Å; Y180-W198 AromaticContact CD1-CZ3 3.49Å; Y180-W198 HydrophobicContact CD1-CZ3 3.49Å; Y180-W198 VanDerWaalsContact CD1-CZ3 3.49Å; Y180-W198 AromaticContact CD2-CH2 3.94Å; Y180-W198 HydrophobicContact CD2-CH2 3.94Å; Y180-W198 AromaticContact CE1-CH2 3.53Å; Y180-W198 HydrophobicContact CE1-CH2 3.53Å; Y180-W198 AromaticContact CE1-CZ3 3.29Å; Y180-W198 HydrophobicContact CE1-CZ3 3.29Å; Y180-W198 AromaticContact CE2-CH2 3.84Å; Y180-W198 HydrophobicContact CE2-CH2 3.84Å; Y180-W198 HydrophobicContact CE2-CZ3 4.45Å; Y180-W198 AromaticContact CG-CH2 3.83Å; Y180-W198 HydrophobicContact CG-CH2 3.83Å; Y180-W198 HydrophobicContact CG-CZ3 4.17Å; Y180-W198 AromaticContact CZ-CH2 3.64Å; Y180-W198 AromaticContact CZ-CZ3 3.82Å
181E98.7Very high98.5Very high56 Ų5638.8 Ų38.826%0.26220%0.204SC..EExtended strand (participates in β ladder)trans-134.9139.8169.3-62.9173.2-93.200108.1I173 L183 K188 E190 E191I173-E181 HydrophobicContact CB-CB 4.27Å; I173-E181 HydrophobicContact CD1-CB 4.36Å; I173-E181 PolarHBondContact N-O 3.21Å; I173-E181 PolarHBondContact O-N 2.78Å; E181-L183 HydrophobicContact CB-CD1 4.13Å; E181-K188 HydrophobicContact CB-CD 3.96Å; E181-K188 HydrophobicContact CG-CD 3.89Å; E181-K188 WeakPolarHBondContact OE2-CD 3.44Å; E181-K188 WeakPolarHBondContact OE2-CE 3.5Å; E181-K188 IonicContact OE2-NZ 2.63Å; E181-K188 PolarHBondContact OE2-NZ 3.13Å; E181-E190 WeakPolarHBondContact CA-O 3.35Å; E181-E191 HydrophobicContact CG-CB 4.03Å
182V98.8Very high98.4Very high0 Ų039.7 Ų39.70%021%0.214CC..EExtended strand (participates in β ladder)trans-114.5127.9170.5-175.30000108.6F130 V142 V144 I159 T171 L172 Y180 V189 E190F130-V182 HydrophobicContact CE2-CG1 3.95Å; F130-V182 HydrophobicContact CZ-CG1 4.26Å; V142-V182 HydrophobicContact CG1-CG1 4.48Å; V144-V182 HydrophobicContact CG2-CG2 3.94Å; I159-V182 HydrophobicContact CD1-CB 4.06Å; I159-V182 HydrophobicContact CD1-CG1 4.24Å; I159-V182 HydrophobicContact CD1-CG2 3.72Å; T171-V182 WeakPolarHBondContact O-CA 3.33Å; L172-V182 HydrophobicContact CD1-CG2 3.95Å; Y180-V182 HydrophobicContact CD2-CG2 3.98Å; Y180-V182 HydrophobicContact CE2-CG2 4.06Å; V182-V189 HydrophobicContact CB-CG2 4.19Å; V182-V189 HydrophobicContact CG1-CG2 3.97Å; V182-V189 WeakPolarHBondContact O-CG2 3.34Å; V182-V189 PolarHBondContact O-N 2.55Å; V182-E190 HydrophobicContact CB-CB 4.19Å; V182-E190 HydrophobicContact CG2-CB 4.48Å; V182-E190 PolarHBondContact N-O 2.92Å; V182-E190 PolarHBondContact O-N 3.17Å
183L98.7Very high98.4Very high24 Ų2440.8 Ų40.813%0.12622%0.222CC..EExtended strand (participates in β ladder)trans-115.8142.3174.9-60.573000109.5T171 I173 E181 A187 K188T171-L183 PolarHBondContact N-O 2.88Å; T171-L183 PolarHBondContact O-N 2.86Å; I173-L183 HydrophobicContact CD1-CD1 3.64Å; I173-L183 HydrophobicContact CG1-CD1 4.13Å; E181-L183 HydrophobicContact CB-CD1 4.13Å; L183-A187 CarbonylContact C-O 3.47Å; L183-A187 WeakPolarHBondContact CA-O 3.43Å; L183-A187 WeakPolarHBondContact CB-O 3.38Å; L183-K188 HydrophobicContact CG-CB 4.31Å
184V98.6Very high98.4Very high7 Ų740.4 Ų40.44%0.04222%0.219CC..EExtended strand (participates in β ladder)trans-125.3132.1167.8179.70000106.9V142 K162 L169 Y170 N186 A187 V189V142-V184 HydrophobicContact CG2-CG2 4.48Å; K162-V184 HydrophobicContact CG-CG1 4.03Å; L169-V184 CarbonylContact O-C 3.58Å; L169-V184 VanDerWaalsContact O-CA 3.28Å; L169-V184 WeakPolarHBondContact O-CA 3.21Å; Y170-V184 HydrophobicContact CD1-CG1 4.5Å; Y170-V184 HydrophobicContact CD1-CG2 3.85Å; Y170-V184 HydrophobicContact CE1-CG1 4.12Å; Y170-V184 HydrophobicContact CE1-CG2 3.88Å; V184-N186 PolarHBondContact O-N 2.86Å; V184-A187 PolarHBondContact N-O 2.87Å; V184-A187 PolarHBondContact O-N 2.86Å; V184-A187 VanDerWaalsContact O-O 3.09Å; V184-V189 HydrophobicContact CB-CG1 4.05Å; V184-V189 HydrophobicContact CG2-CG1 4.22Å; V184-V189 HydrophobicContact CG2-CG2 3.86Å
185D98.2Very high98.2Very high19 Ų1942 Ų4210%0.10223%0.227CC..THydrogen-bonded Turntrans57.733.5179.9-57.2-31.2000113.9K162 H168 L169 A187 W345 R346K162-D185 IonicContact NZ-OD2 3.04Å; K162-D185 PolarHBondContact NZ-OD2 2.81Å; H168-D185 WeakPolarHBondContact CA-OD1 3.31Å; H168-D185 IonicContact CE1-OD1 2.7Å; H168-D185 IonicContact CE1-OD2 2.69Å; H168-D185 PolarHBondContact CE1-OD2 3.29Å; H168-D185 IonicContact CG-OD1 2.79Å; H168-D185 IonicContact ND1-OD1 3.56Å; H168-D185 PolarHBondContact ND1-OD1 3.29Å; H168-D185 IonicContact ND1-OD2 3.86Å; H168-D185 PolarHBondContact ND1-OD2 3.36Å; L169-D185 PolarHBondContact N-OD1 2.83Å; L169-D185 PolarHBondContact O-N 2.98Å; D185-A187 PolarHBondContact O-N 3.47Å; D185-W345 HydrophobicContact CB-CH2 3.5Å; D185-W345 VanDerWaalsContact CB-CH2 3.5Å; D185-W345 HydrophobicContact CB-CZ2 3.69Å; D185-W345 WeakPolarHBondContact O-CH2 3.47Å; D185-W345 VanDerWaalsContact OD1-CZ2 3.31Å; D185-W345 WeakPolarHBondContact OD1-CZ2 3.48Å; D185-R346 PolarHBondContact O-NH2 2.83Å
186N98Very high98.2Very high22 Ų2244.7 Ų44.712%0.11824%0.241CC..THydrogen-bonded Turntrans61.310.2-170.2-94.8-18.2000115.7L169 V184 K338 E342 W345L169-N186 HydrophobicContact CD2-CB 4.49Å; V184-N186 PolarHBondContact O-N 2.86Å; N186-K338 PolarHBondContact ND2-O 3.37Å; N186-E342 WeakPolarHBondContact CB-OE1 3.48Å; N186-E342 PolarHBondContact ND2-OE1 3.29Å; N186-W345 HydrophobicContact CB-CZ3 4.43Å
187A98.1Very high98.1Very high56 Ų5643.3 Ų43.346%0.46323%0.231SC..EExtended strand (participates in β ladder)trans-99.4134.1170.200000110.9L183 V184 D185 V189L183-A187 CarbonylContact C-O 3.47Å; L183-A187 WeakPolarHBondContact CA-O 3.43Å; L183-A187 WeakPolarHBondContact CB-O 3.38Å; V184-A187 PolarHBondContact N-O 2.87Å; V184-A187 PolarHBondContact O-N 2.86Å; V184-A187 VanDerWaalsContact O-O 3.09Å; D185-A187 PolarHBondContact O-N 3.47Å; A187-V189 PolarHBondContact O-N 3.47Å
188K98.3Very high98.2Very high92 Ų9238.4 Ų38.440%0.421%0.205SC..EExtended strand (participates in β ladder)trans-70122.5175.3-174.9158.371.3175.50110.6E181 L183 E191E181-K188 HydrophobicContact CB-CD 3.96Å; E181-K188 HydrophobicContact CG-CD 3.89Å; E181-K188 WeakPolarHBondContact OE2-CD 3.44Å; E181-K188 WeakPolarHBondContact OE2-CE 3.5Å; E181-K188 IonicContact OE2-NZ 2.63Å; E181-K188 PolarHBondContact OE2-NZ 3.13Å; L183-K188 HydrophobicContact CG-CB 4.31Å; K188-E191 HydrophobicContact CD-CB 4.16Å; K188-E191 WeakPolarHBondContact CE-OE1 3.4Å; K188-E191 IonicContact NZ-OE1 2.71Å; K188-E191 PolarHBondContact NZ-OE1 2.92Å; K188-E191 IonicContact NZ-OE2 3.67Å; K188-E191 PolarHBondContact NZ-OE2 2.74Å
189V98.2Very high98.1Very high68 Ų6843 Ų4341%0.41223%0.23SC..EExtended strand (participates in β ladder)trans-106.9-23.2179-64.10000112.9I159 V182 V184 A187I159-V189 HydrophobicContact CG2-CG2 3.74Å; V182-V189 HydrophobicContact CB-CG2 4.19Å; V182-V189 HydrophobicContact CG1-CG2 3.97Å; V182-V189 WeakPolarHBondContact O-CG2 3.34Å; V182-V189 PolarHBondContact O-N 2.55Å; V184-V189 HydrophobicContact CB-CG1 4.05Å; V184-V189 HydrophobicContact CG2-CG1 4.22Å; V184-V189 HydrophobicContact CG2-CG2 3.86Å; A187-V189 PolarHBondContact O-N 3.47Å
190E98.1Very high98Very high43 Ų4337.9 Ų37.920%0.20121%0.208CC..EExtended strand (participates in β ladder)trans-153149.5-179.9-17353.9-104.500111.9K157 I159 Y180 E181 V182K157-E190 HydrophobicContact CD-CG 4.03Å; K157-E190 VanDerWaalsContact CD-OE1 3.32Å; K157-E190 WeakPolarHBondContact CD-OE1 3.44Å; K157-E190 VanDerWaalsContact CD-OE2 3.24Å; K157-E190 WeakPolarHBondContact CD-OE2 3.39Å; K157-E190 WeakPolarHBondContact CE-OE1 3.39Å; K157-E190 IonicContact NZ-OE1 3.34Å; K157-E190 PolarHBondContact NZ-OE1 2.71Å; I159-E190 HydrophobicContact CD1-CB 3.7Å; I159-E190 HydrophobicContact CD1-CG 3.81Å; I159-E190 HydrophobicContact CG1-CB 3.95Å; I159-E190 HydrophobicContact CG1-CG 4Å; Y180-E190 HydrophobicContact CE2-CG 3.97Å; E181-E190 WeakPolarHBondContact CA-O 3.35Å; V182-E190 HydrophobicContact CB-CB 4.19Å; V182-E190 HydrophobicContact CG2-CB 4.48Å; V182-E190 PolarHBondContact N-O 2.92Å; V182-E190 PolarHBondContact O-N 3.17Å
191E98.4Very high97.8Very high105 Ų10538.9 Ų38.949%0.49121%0.213SC..EExtended strand (participates in β ladder)trans-153.5152.9170.469.6-174.3124.600113K157 Y180 E181 K188K157-E191 PolarHBondContact NZ-O 2.78Å; Y180-E191 WeakPolarHBondContact O-CA 3.48Å; E181-E191 HydrophobicContact CG-CB 4.03Å; K188-E191 HydrophobicContact CD-CB 4.16Å; K188-E191 WeakPolarHBondContact CE-OE1 3.4Å; K188-E191 IonicContact NZ-OE1 2.71Å; K188-E191 PolarHBondContact NZ-OE1 2.92Å; K188-E191 IonicContact NZ-OE2 3.67Å; K188-E191 PolarHBondContact NZ-OE2 2.74Å
192G98.3Very high97.7Very high23 Ų2338.9 Ų38.924%0.23722%0.218CC..EExtended strand (participates in β ladder)trans176.7-150.4177.800000114.7K179 Y180K179-G192 VanDerWaalsContact CA-O 3.28Å; K179-G192 WeakPolarHBondContact CA-O 3.28Å; K179-G192 WeakPolarHBondContact CB-O 3.24Å; Y180-G192 VanDerWaalsContact CE1-CA 3.41Å; Y180-G192 PolarHBondContact N-O 3.29Å; Y180-G192 VanDerWaalsContact N-O 3.17Å; Y180-G192 PolarHBondContact O-N 3.24Å; Y180-G192 VanDerWaalsContact O-N 3.14Å
193S98.2Very high97.5Very high23 Ų2342.8 Ų42.816%0.16124%0.243CC..EExtended strand (participates in β ladder)trans-119.7145.4176.8103.20000111N178 E195 D196 D197N178-S193 CarbonylContact O-C 3.56Å; N178-S193 VanDerWaalsContact O-CA 3.31Å; N178-S193 WeakPolarHBondContact O-CA 3.49Å; S193-E195 PolarHBondContact O-N 3.2Å; S193-E195 PolarHBondContact OG-N 3.49Å; S193-D196 VanDerWaalsContact OG-CG 3.28Å; S193-D196 PolarHBondContact OG-N 2.76Å; S193-D196 PolarHBondContact OG-OD2 2.81Å; S193-D197 WeakPolarHBondContact O-CB 3.22Å; S193-D197 PolarHBondContact O-N 2.83Å; S193-D197 VanDerWaalsContact O-N 3.1Å
194L98.1Very high97.3Very high0 Ų045.5 Ų45.50%025%0.254CS..THydrogen-bonded Turntrans-65.1-22.4175.4-60.6-179.4000112.9F146 V174 N178 Y180 W198 M200 L303 Y304F146-L194 HydrophobicContact CD2-CD2 4.3Å; F146-L194 HydrophobicContact CE1-CD1 4.37Å; F146-L194 HydrophobicContact CE1-CD2 4.04Å; F146-L194 HydrophobicContact CE2-CD2 3.6Å; F146-L194 HydrophobicContact CZ-CD2 3.46Å; F146-L194 VanDerWaalsContact CZ-CD2 3.46Å; V174-L194 HydrophobicContact CG1-CD1 4.29Å; N178-L194 HydrophobicContact CB-CB 4.4Å; N178-L194 PolarHBondContact O-N 2.86Å; Y180-L194 HydrophobicContact CD1-CD2 4.25Å; L194-W198 HydrophobicContact CB-CE3 4.49Å; L194-W198 HydrophobicContact CD2-CE3 4.03Å; L194-W198 HydrophobicContact CD2-CH2 3.97Å; L194-W198 HydrophobicContact CD2-CZ3 3.62Å; L194-M200 HydrophobicContact CB-CE 4.13Å; L194-M200 HydrophobicContact CD2-CE 4.36Å; L194-L303 HydrophobicContact CB-CB 4.15Å; L194-L303 HydrophobicContact CB-CD1 4.22Å; L194-L303 HydrophobicContact CD1-CB 4.14Å; L194-Y304 VanDerWaalsContact CD1-CA 3.49Å
195E96.2Very high97.1Very high33 Ų3349.9 Ų49.915%0.15427%0.272CS..THydrogen-bonded Turntrans-84.8-33.1-177.1-178.9176.7101.800112.8S193 L201 K204 Y297 H299 L303S193-E195 PolarHBondContact O-N 3.2Å; S193-E195 PolarHBondContact OG-N 3.49Å; E195-L201 HydrophobicContact CG-CD1 4.22Å; E195-K204 WeakPolarHBondContact OE1-CE 3.45Å; E195-K204 IonicContact OE1-NZ 3.32Å; E195-K204 PolarHBondContact OE1-NZ 3.05Å; E195-Y297 PolarHBondContact OE1-OH 2.8Å; E195-Y297 PolarHBondContact OE2-OH 2.87Å; E195-H299 IonicContact OE2-CE1 2.7Å; E195-H299 IonicContact OE2-CG 2.73Å; E195-H299 IonicContact OE2-ND1 2.69Å; E195-H299 PolarHBondContact OE2-ND1 3.06Å; E195-L303 HydrophobicContact CB-CD1 3.92Å
196D96.8Very high97Very high84 Ų8451.5 Ų51.545%0.44928%0.281SS..THydrogen-bonded Turntrans-91.5-42.7-178.5-56.4-60000110.9K156 S193 W198 K204K156-D196 WeakPolarHBondContact CD-O 3.45Å; K156-D196 PolarHBondContact NZ-O 3.43Å; S193-D196 VanDerWaalsContact OG-CG 3.28Å; S193-D196 PolarHBondContact OG-N 2.76Å; S193-D196 PolarHBondContact OG-OD2 2.81Å; D196-W198 PolarHBondContact O-N 2.99Å; D196-K204 IonicContact OD1-NZ 2.66Å; D196-K204 PolarHBondContact OD1-NZ 2.99Å
197D98.1Very high97Very high22 Ų2254.6 Ų54.612%0.11830%0.297CS..SBendtrans-86.1-2.2-172.8-66.9-26.2000114.7I155 K156 K157 Y180 S193I155-D197 HydrophobicContact CG1-CB 4.49Å; K156-D197 WeakPolarHBondContact CB-O 3.41Å; K156-D197 VanDerWaalsContact CG-O 3.26Å; K156-D197 WeakPolarHBondContact CG-O 3.41Å; K156-D197 PolarHBondContact N-O 3.07Å; K157-D197 VanDerWaalsContact CE-CG 3.46Å; K157-D197 WeakPolarHBondContact CE-OD1 3.23Å; K157-D197 VanDerWaalsContact CE-OD2 3.27Å; K157-D197 WeakPolarHBondContact CE-OD2 3.44Å; K157-D197 IonicContact NZ-OD1 2.83Å; K157-D197 IonicContact NZ-OD2 2.6Å; K157-D197 PolarHBondContact NZ-OD2 3.15Å; Y180-D197 HydrophobicContact CE1-CB 4.16Å; Y180-D197 VanDerWaalsContact CE1-OD2 3.22Å; Y180-D197 WeakPolarHBondContact CE1-OD2 3.03Å; Y180-D197 PolarHBondContact OH-OD2 3.24Å; S193-D197 WeakPolarHBondContact O-CB 3.22Å; S193-D197 PolarHBondContact O-N 2.83Å; S193-D197 VanDerWaalsContact O-N 3.1Å
198W98.1Very high96.9Very high1 Ų153.7 Ų53.70%0.00428%0.284CS..SBendtrans-139.2147.2172.3-68-102.8000111.2V144 F146 H153 I155 Y180 L194 D196 M200V144-W198 HydrophobicContact CB-CZ2 3.94Å; V144-W198 HydrophobicContact CG1-CH2 4.38Å; V144-W198 HydrophobicContact CG1-CZ2 3.69Å; V144-W198 PolarHBondContact O-NE1 2.85Å; F146-W198 HydrophobicContact CD2-CD2 4.4Å; F146-W198 AromaticContact CD2-CE2 3.71Å; F146-W198 AromaticContact CD2-CZ2 3.81Å; F146-W198 HydrophobicContact CD2-CZ2 3.81Å; F146-W198 AromaticContact CD2-NE1 3.76Å; F146-W198 AromaticContact CE2-CE2 3.91Å; F146-W198 AromaticContact CE2-CH2 3.94Å; F146-W198 HydrophobicContact CE2-CH2 3.94Å; F146-W198 AromaticContact CE2-CZ2 3.52Å; F146-W198 HydrophobicContact CE2-CZ2 3.52Å; H153-W198 HydrophobicContact CB-CB 4.4Å; H153-W198 PolarHBondContact O-NE1 2.76Å; I155-W198 HydrophobicContact CB-CD2 4.48Å; I155-W198 HydrophobicContact CB-CH2 4.46Å; I155-W198 HydrophobicContact CB-CZ2 3.63Å; I155-W198 HydrophobicContact CD1-CH2 3.85Å; I155-W198 HydrophobicContact CD1-CZ2 3.78Å; I155-W198 HydrophobicContact CG1-CH2 4Å; I155-W198 HydrophobicContact CG1-CZ2 3.67Å; I155-W198 VanDerWaalsContact N-NE1 3.13Å; Y180-W198 AromaticContact CD1-CH2 3.63Å; Y180-W198 HydrophobicContact CD1-CH2 3.63Å; Y180-W198 AromaticContact CD1-CZ3 3.49Å; Y180-W198 HydrophobicContact CD1-CZ3 3.49Å; Y180-W198 VanDerWaalsContact CD1-CZ3 3.49Å; Y180-W198 AromaticContact CD2-CH2 3.94Å; Y180-W198 HydrophobicContact CD2-CH2 3.94Å; Y180-W198 AromaticContact CE1-CH2 3.53Å; Y180-W198 HydrophobicContact CE1-CH2 3.53Å; Y180-W198 AromaticContact CE1-CZ3 3.29Å; Y180-W198 HydrophobicContact CE1-CZ3 3.29Å; Y180-W198 AromaticContact CE2-CH2 3.84Å; Y180-W198 HydrophobicContact CE2-CH2 3.84Å; Y180-W198 HydrophobicContact CE2-CZ3 4.45Å; Y180-W198 AromaticContact CG-CH2 3.83Å; Y180-W198 HydrophobicContact CG-CH2 3.83Å; Y180-W198 HydrophobicContact CG-CZ3 4.17Å; Y180-W198 AromaticContact CZ-CH2 3.64Å; Y180-W198 AromaticContact CZ-CZ3 3.82Å; L194-W198 HydrophobicContact CB-CE3 4.49Å; L194-W198 HydrophobicContact CD2-CE3 4.03Å; L194-W198 HydrophobicContact CD2-CH2 3.97Å; L194-W198 HydrophobicContact CD2-CZ3 3.62Å; D196-W198 PolarHBondContact O-N 2.99Å; W198-M200 HydrophobicContact CB-CE 3.66Å; W198-M200 HydrophobicContact CB-CG 3.77Å; W198-M200 HydrophobicContact CD2-CE 3.89Å; W198-M200 HydrophobicContact CE3-CE 4.33Å; W198-M200 HydrophobicContact CG-CE 3.6Å; W198-M200 PolarHBondContact O-N 2.82Å
199D96.2Very high96.7Very high104 Ų10454.4 Ų54.456%0.55630%0.299SS*.  trans-85.253.7176-60.2-57000112.4H153 K156H153-D199 PolarHBondContact CE1-O 2.91Å; H153-D199 PolarHBondContact ND1-O 3.16Å; K156-D199 WeakPolarHBondContact CE-OD1 3.48Å; K156-D199 WeakPolarHBondContact CE-OD2 3.49Å; K156-D199 IonicContact NZ-OD1 2.66Å; K156-D199 PolarHBondContact NZ-OD1 3.21Å; K156-D199 IonicContact NZ-OD2 2.72Å
200M96.3Very high96.5Very high12 Ų1257.1 Ų57.16%0.05931%0.311CS..  trans-74.9-35.4179.2-59.3-167.5-158.900112.6F146 Y148 H153 L194 W198 L303F146-M200 HydrophobicContact CB-CE 3.65Å; F146-M200 HydrophobicContact CD1-CE 4.45Å; F146-M200 HydrophobicContact CD2-CE 3.91Å; F146-M200 HydrophobicContact CG-CE 3.78Å; Y148-M200 HydrophobicContact CD1-CB 3.83Å; Y148-M200 VanDerWaalsContact CD1-O 3.31Å; Y148-M200 WeakPolarHBondContact CD1-O 3.3Å; Y148-M200 HydrophobicContact CE1-CB 4.23Å; Y148-M200 WeakPolarHBondContact CE1-O 3.23Å; Y148-M200 HydrophobicContact CG-CB 4.17Å; Y148-M200 HydrophobicContact CG-SD 4.35Å; H153-M200 HydrophobicContact CB-CG 4.32Å; L194-M200 HydrophobicContact CB-CE 4.13Å; L194-M200 HydrophobicContact CD2-CE 4.36Å; W198-M200 HydrophobicContact CB-CE 3.66Å; W198-M200 HydrophobicContact CB-CG 3.77Å; W198-M200 HydrophobicContact CD2-CE 3.89Å; W198-M200 HydrophobicContact CE3-CE 4.33Å; W198-M200 HydrophobicContact CG-CE 3.6Å; W198-M200 PolarHBondContact O-N 2.82Å; M200-L303 HydrophobicContact CB-CD2 4.06Å; M200-L303 HydrophobicContact SD-CB 4.37Å; M200-L303 HydrophobicContact SD-CD2 4.14Å
201L96.5Very high96.3Very high23 Ų2357.3 Ų57.312%0.1231%0.313CS..SBendtrans-106.4160.1179.3-62.4-179.4000110.8Y148 E195 Y297 D300 L303Y148-L201 HydrophobicContact CE1-CD2 4.09Å; Y148-L201 WeakPolarHBondContact OH-CD2 3.08Å; E195-L201 HydrophobicContact CG-CD1 4.22Å; L201-Y297 HydrophobicContact CB-CD2 4.46Å; L201-Y297 HydrophobicContact CB-CE2 4.43Å; L201-Y297 HydrophobicContact CD1-CE2 4.05Å; L201-D300 HydrophobicContact CD1-CB 4.21Å; L201-D300 HydrophobicContact CD2-CB 4.03Å; L201-L303 HydrophobicContact CD1-CD1 4.18Å; L201-L303 HydrophobicContact CD1-CD2 4.47Å; L201-L303 HydrophobicContact CD2-CD2 4.07Å; L201-L303 HydrophobicContact CG-CD1 4.39Å; L201-L303 HydrophobicContact CG-CD2 4.13Å
202P95.2Very high96.1Very high55 Ų5560 Ų6036%0.35732%0.323SS..  trans-54.3151.2166.7-25.336.8000111.3N294 E296 Y297P202-N294 WeakPolarHBondContact CB-ND2 3.33Å; P202-E296 HydrophobicContact CG-CB 4.49Å; P202-Y297 WeakPolarHBondContact O-CD2 3.48Å
203P94.9Very high95.9Very high83 Ų8362.2 Ų62.254%0.53933%0.326SS..  trans-62.4142.5-179.228-36000110.5K205 I206 N294P203-K205 PolarHBondContact O-N 3.1Å; P203-K205 VanDerWaalsContact O-N 3.15Å; P203-I206 HydrophobicContact CG-CG2 4.09Å; P203-N294 WeakPolarHBondContact O-CB 3.1Å; P203-N294 PolarHBondContact O-ND2 3.4Å
204K94.5Very high95.7Very high80 Ų8063.7 Ų63.735%0.34834%0.335SS..SBendtrans-60.2-26.1-176.8-66.4171.1-179.1179.40112.9E195 D196 N294 Y297E195-K204 WeakPolarHBondContact OE1-CE 3.45Å; E195-K204 IonicContact OE1-NZ 3.32Å; E195-K204 PolarHBondContact OE1-NZ 3.05Å; D196-K204 IonicContact OD1-NZ 2.66Å; D196-K204 PolarHBondContact OD1-NZ 2.99Å; K204-N294 PolarHBondContact O-N 3.38Å; K204-N294 VanDerWaalsContact O-N 3.11Å; K204-Y297 HydrophobicContact CG-CD1 4.38Å; K204-Y297 HydrophobicContact CG-CD2 4.01Å; K204-Y297 HydrophobicContact CG-CE1 4.14Å; K204-Y297 HydrophobicContact CG-CE2 3.74Å; K204-Y297 HydrophobicContact CG-CG 4.31Å
205K95.7Very high95.5Very high99 Ų9972.3 Ų72.343%0.4338%0.381SS..EExtended strand (participates in β ladder)trans-132.8157.6176.3-69.6-176.1171.2-67.60111.3P203 Q291 I292 D293P203-K205 PolarHBondContact O-N 3.1Å; P203-K205 VanDerWaalsContact O-N 3.15Å; K205-Q291 HydrophobicContact CB-CB 4.4Å; K205-Q291 HydrophobicContact CD-CB 4.16Å; K205-I292 CarbonylContact C-O 3.52Å; K205-I292 WeakPolarHBondContact CA-O 3.45Å; K205-I292 VanDerWaalsContact CB-O 3.3Å; K205-I292 WeakPolarHBondContact CB-O 3.41Å; K205-D293 IonicContact NZ-OD1 3.35Å; K205-D293 PolarHBondContact NZ-OD1 2.8Å
206I95.9Very high95.3Very high54 Ų5475.4 Ų75.428%0.27740%0.399SS..EExtended strand (participates in β ladder)trans-141.6159174.355.3175.9000110.1P203 D208 Q291 I292 N294P203-I206 HydrophobicContact CG-CG2 4.09Å; I206-D208 PolarHBondContact O-N 3.15Å; I206-Q291 CarbonylContact O-C 3.41Å; I206-Q291 WeakPolarHBondContact O-CA 3.48Å; I206-I292 HydrophobicContact CG1-CG1 4.06Å; I206-I292 PolarHBondContact N-O 2.57Å; I206-I292 WeakPolarHBondContact O-CG1 3.36Å; I206-I292 PolarHBondContact O-N 2.89Å; I206-N294 HydrophobicContact CD1-CB 4.43Å; I206-N294 HydrophobicContact CG1-CB 4.2Å; I206-N294 HydrophobicContact CG2-CB 4.06Å
207D96.9Very high95.2Very high87 Ų8774.1 Ų74.147%0.46539%0.388SS..EExtended strand (participates in β ladder)trans-51.2129.8163.1-66.122000110.3P209 P289 Q291D207-P209 VanDerWaalsContact O-CD 3.29Å; D207-P209 WeakPolarHBondContact O-CD 3.42Å; D207-P289 HydrophobicContact CB-CB 3.74Å; D207-P289 HydrophobicContact CB-CG 3.93Å; D207-P289 WeakPolarHBondContact OD2-CG 3.25Å; D207-Q291 PolarHBondContact OD1-NE2 2.66Å
208D95.5Very high95Very high36 Ų3675 Ų7519%0.19339%0.394CS..  trans-68.1115.8172.8-173.4-13.6000110.1I206 N210 D211 V290 I292I206-D208 PolarHBondContact O-N 3.15Å; D208-N210 PolarHBondContact O-N 2.77Å; D208-N210 VanDerWaalsContact O-N 3.1Å; D208-N210 VanDerWaalsContact OD1-CB 3.3Å; D208-N210 WeakPolarHBondContact OD1-CB 3.38Å; D208-N210 PolarHBondContact OD1-N 2.05Å; D208-N210 PolarHBondContact OD1-ND2 2.84Å; D208-D211 HydrophobicContact CB-CB 3.84Å; D208-D211 PolarHBondContact O-N 3.35Å; D208-D211 VanDerWaalsContact O-N 3.09Å; D208-V290 WeakPolarHBondContact CB-O 3.3Å; D208-V290 PolarHBondContact N-O 2.8Å; D208-I292 HydrophobicContact CB-CD1 3.98Å; D208-I292 HydrophobicContact CB-CG1 3.98Å; D208-I292 HydrophobicContact CB-CG2 3.84Å
209P94Very high94.8Very high108 Ų10879.9 Ų79.970%0.70142%0.42SS*.THydrogen-bonded Turntrans-69-7.5179.830.9-36.9000113.4D207D207-P209 VanDerWaalsContact O-CD 3.29Å; D207-P209 WeakPolarHBondContact O-CD 3.42Å
210N94.1Very high94.7Very high125 Ų12579.8 Ų79.867%0.66842%0.417SS*.THydrogen-bonded Turntrans-98.5-19.8174.7-47.9-87.2000112.5D208D208-N210 PolarHBondContact O-N 2.77Å; D208-N210 VanDerWaalsContact O-N 3.1Å; D208-N210 VanDerWaalsContact OD1-CB 3.3Å; D208-N210 WeakPolarHBondContact OD1-CB 3.38Å; D208-N210 PolarHBondContact OD1-N 2.05Å; D208-N210 PolarHBondContact OD1-ND2 2.84Å
211D94.5Very high94.7Very high46 Ų4683.3 Ų83.325%0.24643%0.433CS..  trans-69.1136.5175.8-175.128.4000109.5D208 P289 V290D208-D211 HydrophobicContact CB-CB 3.84Å; D208-D211 PolarHBondContact O-N 3.35Å; D208-D211 VanDerWaalsContact O-N 3.09Å; D211-P289 WeakPolarHBondContact OD2-CA 3.3Å; D211-V290 WeakPolarHBondContact OD2-CG2 3.29Å; D211-V290 PolarHBondContact OD2-N 2.67Å
212K94.2Very high94.7Very high163 Ų16386.6 Ų86.671%0.70945%0.446SS*.  trans-134.1130.8-175-68.9-177.4-175.6-179.80108.2P214K212-P214 WeakPolarHBondContact O-CD 3.32Å; K212-P214 VanDerWaalsContact O-N 3.11Å
213K94Very high94.6Very high69 Ų6986.2 Ų86.230%0.344%0.441SS..  trans-44.8119.5169.7-176.1176.3160.2-167.30109.8W217 D219 W287K213-W217 WeakPolarHBondContact CE-O 3.39Å; K213-W217 HydrophobicContact CG-CB 3.87Å; K213-W217 HydrophobicContact CG-CG 4.22Å; K213-D219 IonicContact NZ-OD1 2.64Å; K213-D219 PolarHBondContact NZ-OD1 3.49Å; K213-D219 IonicContact NZ-OD2 2.66Å; K213-D219 PolarHBondContact NZ-OD2 2.97Å; K213-W287 VanDerWaalsContact CA-CE2 3.43Å; K213-W287 HydrophobicContact CB-CD2 3.53Å; K213-W287 HydrophobicContact CB-CE3 3.72Å; K213-W287 HydrophobicContact CB-CG 3.92Å; K213-W287 HydrophobicContact CB-CH2 4.29Å; K213-W287 HydrophobicContact CB-CZ2 4.18Å; K213-W287 HydrophobicContact CB-CZ3 4.08Å; K213-W287 HydrophobicContact CD-CB 4.05Å; K213-W287 HydrophobicContact CD-CD2 4.39Å; K213-W287 HydrophobicContact CD-CE3 4.42Å; K213-W287 HydrophobicContact CD-CG 4.24Å; K213-W287 HydrophobicContact CG-CB 4.01Å; K213-W287 HydrophobicContact CG-CD2 3.91Å; K213-W287 HydrophobicContact CG-CE3 4.31Å; K213-W287 HydrophobicContact CG-CG 3.75Å
214P94.1Very high94.6Very high53 Ų5385.7 Ų85.734%0.34443%0.433SS..  trans-59.1145.1179.4-2836.4000112.1K212 D216 W217K212-P214 WeakPolarHBondContact O-CD 3.32Å; K212-P214 VanDerWaalsContact O-N 3.11Å; P214-D216 VanDerWaalsContact CB-OD1 3.23Å; P214-D216 WeakPolarHBondContact CB-OD1 3.37Å; P214-D216 PolarHBondContact O-N 3.25Å; P214-D216 VanDerWaalsContact O-N 3.09Å; P214-W217 HydrophobicContact CB-CB 4.42Å; P214-W217 VanDerWaalsContact O-CB 3.29Å; P214-W217 WeakPolarHBondContact O-CB 3.32Å; P214-W217 PolarHBondContact O-N 3.47Å
215D93.3Very high94.6Very high182 Ų18283 Ų8397%0.97342%0.423SS*.THydrogen-bonded Turntrans-62.5-16176.1-60.5-50000113
216D93.2Very high94.4Very high98 Ų9883.3 Ų83.352%0.52444%0.435SS..THydrogen-bonded Turntrans-90.7-1.8173.491.1-52.9000113.9P214 V218 K284P214-D216 VanDerWaalsContact CB-OD1 3.23Å; P214-D216 WeakPolarHBondContact CB-OD1 3.37Å; P214-D216 PolarHBondContact O-N 3.25Å; P214-D216 VanDerWaalsContact O-N 3.09Å; D216-V218 PolarHBondContact O-N 2.98Å; D216-K284 VanDerWaalsContact CG-NZ 3.28Å; D216-K284 IonicContact OD1-NZ 2.71Å; D216-K284 PolarHBondContact OD1-NZ 2.7Å; D216-K284 IonicContact OD2-NZ 3.62Å; D216-K284 PolarHBondContact OD2-NZ 3.29Å
217W94Very high94.3Very high56 Ų5686.9 Ų86.921%0.21246%0.455CS..  trans-84.7105.8-179.7-163.2-64.4000111.5K213 P214 K284 G285 W287K213-W217 WeakPolarHBondContact CE-O 3.39Å; K213-W217 HydrophobicContact CG-CB 3.87Å; K213-W217 HydrophobicContact CG-CG 4.22Å; P214-W217 HydrophobicContact CB-CB 4.42Å; P214-W217 VanDerWaalsContact O-CB 3.29Å; P214-W217 WeakPolarHBondContact O-CB 3.32Å; P214-W217 PolarHBondContact O-N 3.47Å; W217-K284 HydrophobicContact CD2-CB 4.23Å; W217-K284 HydrophobicContact CD2-CD 4.14Å; W217-K284 HydrophobicContact CE3-CB 4.34Å; W217-K284 HydrophobicContact CE3-CD 3.76Å; W217-K284 HydrophobicContact CH2-CB 3.59Å; W217-K284 HydrophobicContact CH2-CD 4.29Å; W217-K284 HydrophobicContact CZ2-CB 3.44Å; W217-K284 VanDerWaalsContact CZ2-CB 3.44Å; W217-K284 HydrophobicContact CZ3-CB 4.04Å; W217-K284 HydrophobicContact CZ3-CD 3.84Å; W217-G285 WeakPolarHBondContact CZ2-O 3.45Å; W217-G285 PolarHBondContact NE1-O 3.28Å; W217-W287 HydrophobicContact CD2-CB 4.07Å; W217-W287 HydrophobicContact CD2-CG 4.41Å; W217-W287 AromaticContact CE3-CD1 3.94Å; W217-W287 HydrophobicContact CG-CB 4.23Å; W217-W287 HydrophobicContact CZ2-CB 4.18Å
218V93.8Very high94.1Very high41 Ų4184.2 Ų84.225%0.24844%0.44CS..BIsolated β-bridgetrans-86.1132.4179-165.40000110.5D216 E220 N280 K282 Y283D216-V218 PolarHBondContact O-N 2.98Å; V218-E220 HydrophobicContact CG1-CB 4.02Å; V218-N280 WeakPolarHBondContact CG1-ND2 3.3Å; V218-K282 HydrophobicContact CG2-CB 3.8Å; V218-K282 HydrophobicContact CG2-CD 4.28Å; V218-Y283 WeakPolarHBondContact O-CD2 3.42Å
219D94.5Very high93.9Very high103 Ų10390.2 Ų90.255%0.55147%0.465SS*.  trans-83.5-29.1173-51.2-75.2000112.9K213 Q221 Y283K213-D219 IonicContact NZ-OD1 2.64Å; K213-D219 PolarHBondContact NZ-OD1 3.49Å; K213-D219 IonicContact NZ-OD2 2.66Å; K213-D219 PolarHBondContact NZ-OD2 2.97Å; D219-Q221 PolarHBondContact O-N 3.37Å; D219-Y283 VanDerWaalsContact O-CE2 3.24Å; D219-Y283 WeakPolarHBondContact O-CE2 3.46Å
220E93.6Very high93.8Very high103 Ų10388.2 Ų88.248%0.48145%0.445SS..  trans-65.5101.9178.1-73.5-167100.700110.2V218 F222 R277 N280V218-E220 HydrophobicContact CG1-CB 4.02Å; E220-F222 PolarHBondContact O-N 2.95Å; E220-R277 IonicContact OE1-CZ 2.63Å; E220-R277 IonicContact OE1-NH1 3.67Å; E220-R277 IonicContact OE1-NH2 3.72Å; E220-R277 PolarHBondContact OE1-NH2 3.2Å; E220-N280 VanDerWaalsContact O-CB 3.24Å; E220-N280 WeakPolarHBondContact O-CB 3.5Å; E220-N280 PolarHBondContact O-ND2 3.4Å
221Q96.2Very high93.7Very high85 Ų8585.1 Ų85.140%0.39743%0.431SS..SBendtrans-57-30170.9179.3176-6.500112.3D219 N280 Y283D219-Q221 PolarHBondContact O-N 3.37Å; Q221-N280 WeakPolarHBondContact O-CB 3.3Å; Q221-N280 PolarHBondContact O-N 3.48Å; Q221-Y283 HydrophobicContact CB-CD1 3.96Å; Q221-Y283 HydrophobicContact CB-CD2 4.23Å; Q221-Y283 HydrophobicContact CB-CE1 3.85Å; Q221-Y283 HydrophobicContact CB-CE2 4.17Å; Q221-Y283 HydrophobicContact CB-CG 4.14Å; Q221-Y283 HydrophobicContact CG-CD1 3.85Å; Q221-Y283 HydrophobicContact CG-CE1 3.81Å; Q221-Y283 HydrophobicContact CG-CG 4.45Å
222F96.5Very high93.3Very high92 Ų9291.2 Ų91.240%0.40446%0.464SS..EExtended strand (participates in β ladder)trans-125.2142.3-179-50.7-77.5000110.5E220 R277 I278 D279E220-F222 PolarHBondContact O-N 2.95Å; F222-R277 HydrophobicContact CB-CB 4.29Å; F222-R277 PolarHBondContact O-NH2 2.8Å; F222-I278 CarbonylContact C-O 3.58Å; F222-I278 WeakPolarHBondContact CA-O 3.45Å; F222-D279 VanDerWaalsContact CE1-OD1 3.27Å; F222-D279 WeakPolarHBondContact CE1-OD1 3.26Å
223I93.9Very high93.1Very high48 Ų4887.9 Ų87.925%0.24645%0.454CS..EExtended strand (participates in β ladder)trans-124.2164.9173.553.9175.3000110.4R277 I278 N280I223-R277 CarbonylContact O-C 3.59Å; I223-R277 VanDerWaalsContact O-CA 3.26Å; I223-R277 WeakPolarHBondContact O-CA 3.36Å; I223-I278 HydrophobicContact CG1-CG1 4.15Å; I223-I278 PolarHBondContact N-O 3.47Å; I223-I278 PolarHBondContact O-N 2.67Å; I223-N280 HydrophobicContact CD1-CB 4.42Å; I223-N280 HydrophobicContact CG1-CB 4.11Å; I223-N280 HydrophobicContact CG2-CB 3.92Å
224D95.5Very high92.9Very high72 Ų7287.6 Ų87.639%0.38545%0.451SS..EExtended strand (participates in β ladder)trans-65137.2170.6-72.425000110.5P226 P275 R276 R277D224-P226 WeakPolarHBondContact O-CD 3.5Å; D224-P275 HydrophobicContact CB-CB 3.94Å; D224-P275 HydrophobicContact CB-CG 4.01Å; D224-P275 WeakPolarHBondContact OD2-CD 3.26Å; D224-P275 WeakPolarHBondContact OD2-CG 3.36Å; D224-R276 CarbonylContact C-O 3.51Å; D224-R276 WeakPolarHBondContact CA-O 3.31Å; D224-R277 WeakPolarHBondContact OD1-CD 3.3Å; D224-R277 IonicContact OD1-CZ 2.67Å; D224-R277 IonicContact OD1-NE 2.71Å; D224-R277 IonicContact OD1-NH1 3.52Å; D224-R277 PolarHBondContact OD1-NH1 3.32Å
225D93.8Very high92.6Very high23 Ų2390.9 Ų90.912%0.12347%0.466CS..  trans-70.2110-178.6-178.3-7.9000110.6D227 D228 R276 I278D225-D227 VanDerWaalsContact C-N 3.26Å; D225-D227 PolarHBondContact O-N 3.43Å; D225-D227 PolarHBondContact OD1-N 3.31Å; D225-D228 HydrophobicContact CB-CB 3.78Å; D225-D228 WeakPolarHBondContact O-CB 3.4Å; D225-D228 PolarHBondContact O-N 2.99Å; D225-D228 VanDerWaalsContact O-N 3.17Å; D225-D228 PolarHBondContact OD1-N 2.87Å; D225-R276 HydrophobicContact CB-CB 4.13Å; D225-R276 WeakPolarHBondContact CB-O 3.24Å; D225-R276 PolarHBondContact N-O 2.92Å; D225-R276 IonicContact OD2-CZ 2.68Å; D225-R276 IonicContact OD2-NE 2.68Å; D225-R276 PolarHBondContact OD2-NE 2.9Å; D225-R276 IonicContact OD2-NH2 3.18Å; D225-R276 PolarHBondContact OD2-NH2 2.91Å; D225-I278 HydrophobicContact CB-CD1 4.27Å; D225-I278 HydrophobicContact CB-CG1 4.25Å; D225-I278 HydrophobicContact CB-CG2 3.99Å
226P92.1Very high92.4Very high105 Ų10584.9 Ų84.968%0.68243%0.432SS*.THydrogen-bonded Turntrans-74.9-15-172.932.6-36.7000113.4D224D224-P226 WeakPolarHBondContact O-CD 3.5Å
227D92.9Very high92.2Very high130 Ų13083.6 Ų83.670%0.69543%0.429SS*.THydrogen-bonded Turntrans-92.7-10173.8-79.3-54.9000112.1D225 K229D225-D227 VanDerWaalsContact C-N 3.26Å; D225-D227 PolarHBondContact O-N 3.43Å; D225-D227 PolarHBondContact OD1-N 3.31Å; D227-K229 PolarHBondContact O-N 2.77Å
228D92.5Very high92Very high30 Ų3086.9 Ų86.916%0.1645%0.445CS..  trans-72.3114.7175.5-162.123.8000111.3D225 W273 P275 R276D225-D228 HydrophobicContact CB-CB 3.78Å; D225-D228 WeakPolarHBondContact O-CB 3.4Å; D225-D228 PolarHBondContact O-N 2.99Å; D225-D228 VanDerWaalsContact O-N 3.17Å; D225-D228 PolarHBondContact OD1-N 2.87Å; D228-W273 HydrophobicContact CB-CZ2 4.49Å; D228-W273 WeakPolarHBondContact O-CH2 3.37Å; D228-P275 HydrophobicContact CB-CB 4.46Å; D228-R276 IonicContact OD1-CZ 3.51Å; D228-R276 IonicContact OD1-NH1 3.25Å; D228-R276 PolarHBondContact OD1-NH1 3.45Å; D228-R276 IonicContact OD1-NH2 3.84Å; D228-R276 PolarHBondContact OD1-NH2 3.4Å; D228-R276 VanDerWaalsContact OD1-NH2 3.07Å; D228-R276 IonicContact OD2-CZ 3.39Å; D228-R276 PolarHBondContact OD2-N 3.27Å; D228-R276 IonicContact OD2-NH1 3.07Å; D228-R276 PolarHBondContact OD2-NH1 3.23Å; D228-R276 IonicContact OD2-NH2 2.72Å
229K91.8Very high92Very high162 Ų16287.3 Ų87.370%0.70445%0.448SS*.  trans-107.1124.3-177.3-70.5169.8-171.61680109.5D227 P231D227-K229 PolarHBondContact O-N 2.77Å; K229-P231 WeakPolarHBondContact O-CD 3.43Å
230K91.8Very high91.8Very high67 Ų6784.9 Ų84.929%0.29143%0.434SS..  trans-47.4121.2169.2-171.9172.5-174.4-177.20109.9W234 D235 W273K230-W234 HydrophobicContact CG-CB 3.93Å; K230-W234 HydrophobicContact CG-CG 4.28Å; K230-D235 WeakPolarHBondContact CE-OD1 3.27Å; K230-D235 WeakPolarHBondContact CE-OD2 3.26Å; K230-D235 IonicContact NZ-OD1 3.22Å; K230-D235 PolarHBondContact NZ-OD1 3.14Å; K230-D235 IonicContact NZ-OD2 2.89Å; K230-D235 PolarHBondContact NZ-OD2 3.32Å; K230-W273 HydrophobicContact CB-CD2 3.63Å; K230-W273 HydrophobicContact CB-CE3 3.76Å; K230-W273 HydrophobicContact CB-CG 4.14Å; K230-W273 HydrophobicContact CB-CH2 4.18Å; K230-W273 HydrophobicContact CB-CZ2 4.09Å; K230-W273 HydrophobicContact CB-CZ3 4.03Å; K230-W273 HydrophobicContact CD-CB 3.81Å; K230-W273 HydrophobicContact CD-CD2 4.01Å; K230-W273 HydrophobicContact CD-CE3 4Å; K230-W273 HydrophobicContact CD-CG 3.96Å; K230-W273 HydrophobicContact CG-CB 4Å; K230-W273 HydrophobicContact CG-CD2 3.71Å; K230-W273 HydrophobicContact CG-CE3 4.09Å; K230-W273 HydrophobicContact CG-CG 3.67Å
231P90.9Very high91.7Very high59 Ų5983 Ų8338%0.38343%0.43SS..  trans-62.4141.1179-24.934.8000111.7K229 N233 W234K229-P231 WeakPolarHBondContact O-CD 3.43Å; P231-N233 PolarHBondContact O-N 3.43Å; P231-W234 HydrophobicContact CG-CE3 4.34Å; P231-W234 VanDerWaalsContact O-CB 3.27Å; P231-W234 WeakPolarHBondContact O-CB 3.44Å; P231-W234 PolarHBondContact O-N 2.87Å
232D87.9Confident91.5Very high175 Ų17580.7 Ų80.794%0.93642%0.421SS*.THydrogen-bonded Turntrans-55.4-24.8-179-58.1-43.1000113.4
233N88.4Confident91.2Very high92 Ų9282.4 Ų82.449%0.49243%0.432SS..THydrogen-bonded Turntrans-93.217.9177.776.53.8000114.5P231 K270P231-N233 PolarHBondContact O-N 3.43Å; N233-K270 PolarHBondContact O-NZ 2.98Å; N233-K270 PolarHBondContact OD1-NZ 3.24Å
234W90.5Very high91Very high64 Ų6486 Ų8624%0.24245%0.452CS..SBendtrans-88.8-40.7178-162.5-67000113.2K230 P231 Q236 K270 G271 W273K230-W234 HydrophobicContact CG-CB 3.93Å; K230-W234 HydrophobicContact CG-CG 4.28Å; P231-W234 HydrophobicContact CG-CE3 4.34Å; P231-W234 VanDerWaalsContact O-CB 3.27Å; P231-W234 WeakPolarHBondContact O-CB 3.44Å; P231-W234 PolarHBondContact O-N 2.87Å; W234-Q236 PolarHBondContact O-N 3.46Å; W234-K270 HydrophobicContact CD2-CB 3.89Å; W234-K270 HydrophobicContact CD2-CD 3.76Å; W234-K270 HydrophobicContact CD2-CG 4.48Å; W234-K270 HydrophobicContact CE3-CB 4.4Å; W234-K270 HydrophobicContact CE3-CD 3.71Å; W234-K270 HydrophobicContact CG-CB 4.39Å; W234-K270 HydrophobicContact CG-CD 4.2Å; W234-K270 HydrophobicContact CH2-CB 4.09Å; W234-K270 HydrophobicContact CZ2-CB 3.52Å; W234-K270 HydrophobicContact CZ3-CB 4.49Å; W234-K270 HydrophobicContact CZ3-CD 4.1Å; W234-G271 PolarHBondContact NE1-O 2.93Å; W234-W273 HydrophobicContact CD2-CB 4.14Å; W234-W273 AromaticContact CD2-CD1 3.74Å; W234-W273 HydrophobicContact CD2-CG 4.27Å; W234-W273 AromaticContact CE2-CD1 3.83Å; W234-W273 AromaticContact CE3-CD1 3.79Å; W234-W273 HydrophobicContact CG-CB 4.17Å; W234-W273 HydrophobicContact CZ2-CB 4.33Å; W234-W273 AromaticContact CZ2-CD1 3.99Å; W234-W273 AromaticContact CZ3-CD1 3.94Å
235D87.8Confident90.7Very high122 Ų12283.6 Ų83.665%0.65244%0.441SS*.  trans-77.969.2-179-79.6-45.6000112.3K230K230-D235 WeakPolarHBondContact CE-OD1 3.27Å; K230-D235 WeakPolarHBondContact CE-OD2 3.26Å; K230-D235 IonicContact NZ-OD1 3.22Å; K230-D235 PolarHBondContact NZ-OD1 3.14Å; K230-D235 IonicContact NZ-OD2 2.89Å; K230-D235 PolarHBondContact NZ-OD2 3.32Å
236Q90.2Very high90.5Very high55 Ų5591.1 Ų91.126%0.25747%0.473SS..  trans-91.3142.8171.9-65.8-68700109.9W234 K238 E268 Y269W234-Q236 PolarHBondContact O-N 3.46Å; Q236-K238 PolarHBondContact O-N 2.78Å; Q236-E268 HydrophobicContact CB-CB 4.3Å; Q236-E268 HydrophobicContact CG-CB 3.74Å; Q236-E268 PolarHBondContact NE2-OE2 2.95Å; Q236-Y269 VanDerWaalsContact O-CD2 3.29Å; Q236-Y269 WeakPolarHBondContact O-CD2 3.37Å
237P88.6Confident90.4Very high71 Ų7189.4 Ų89.446%0.46146%0.455SS..  trans-65.6137.8175.229.2-35000109.2T239 I240 N266P237-T239 PolarHBondContact O-N 2.83Å; P237-T239 VanDerWaalsContact O-N 3.16Å; P237-I240 HydrophobicContact CG-CG2 3.85Å; P237-N266 WeakPolarHBondContact O-CB 3.48Å; P237-N266 PolarHBondContact O-ND2 3.24Å
238K90Very high90.2Very high125 Ų12585.7 Ų85.754%0.54344%0.438SS..SBendtrans-54.6-36.1-179.5179.9-179.9174.4-172.10112.3Q236 N266 Y269Q236-K238 PolarHBondContact O-N 2.78Å; K238-N266 WeakPolarHBondContact O-CB 3.21Å; K238-N266 PolarHBondContact O-N 3.06Å; K238-Y269 HydrophobicContact CB-CD1 4.12Å; K238-Y269 HydrophobicContact CB-CD2 4.29Å; K238-Y269 HydrophobicContact CB-CE1 4.1Å; K238-Y269 HydrophobicContact CB-CE2 4.26Å; K238-Y269 HydrophobicContact CB-CG 4.21Å; K238-Y269 HydrophobicContact CD-CE1 4.22Å; K238-Y269 HydrophobicContact CG-CD1 3.86Å; K238-Y269 HydrophobicContact CG-CE1 3.86Å; K238-Y269 HydrophobicContact CG-CG 4.39Å
239T92.2Very high90.1Very high51 Ų5193 Ų9331%0.31348%0.477SS..EExtended strand (participates in β ladder)trans-124.9146.1178.650.90000110.8P237 Q263 K264P237-T239 PolarHBondContact O-N 2.83Å; P237-T239 VanDerWaalsContact O-N 3.16Å; T239-Q263 PolarHBondContact OG1-OE1 3.3Å; T239-K264 CarbonylContact C-O 3.57Å; T239-K264 VanDerWaalsContact CA-O 3.23Å; T239-K264 WeakPolarHBondContact CA-O 3.32Å
240I91.1Very high90.1Very high52 Ų5292 Ų9227%0.26748%0.48SS..EExtended strand (participates in β ladder)trans-126.5148.4175.351.5173.7000109.8P237 D242 Q263 K264 N266P237-I240 HydrophobicContact CG-CG2 3.85Å; I240-D242 PolarHBondContact O-N 3.29Å; I240-Q263 CarbonylContact O-C 3.54Å; I240-Q263 VanDerWaalsContact O-CA 3.31Å; I240-Q263 WeakPolarHBondContact O-CA 3.42Å; I240-K264 HydrophobicContact CG1-CG 4.23Å; I240-K264 PolarHBondContact N-O 2.76Å; I240-K264 PolarHBondContact O-N 3.43Å; I240-N266 HydrophobicContact CD1-CB 4.46Å; I240-N266 HydrophobicContact CG1-CB 4.16Å; I240-N266 HydrophobicContact CG2-CB 4.06Å
241P92.2Very high90Very high62 Ų6292.8 Ų92.840%0.40348%0.481SS..EExtended strand (participates in β ladder)trans-61.2127.6174.8-20.332.7000110.6M243 R261P241-M243 HydrophobicContact CB-CE 3.84Å; P241-M243 WeakPolarHBondContact O-CE 3.36Å; P241-M243 PolarHBondContact O-N 3.28Å; P241-R261 HydrophobicContact CB-CG 4.11Å
242D91.3Very high90Very high37 Ų3793.8 Ų93.820%0.19848%0.483CS..  trans-72.698-176.6-175.3-3.4000110.6I240 D244 A245 R261 P262 K264I240-D242 PolarHBondContact O-N 3.29Å; D242-D244 PolarHBondContact O-N 2.88Å; D242-D244 WeakPolarHBondContact OD1-CB 3.38Å; D242-D244 PolarHBondContact OD1-N 3.27Å; D242-A245 HydrophobicContact CB-CB 4.06Å; D242-A245 WeakPolarHBondContact O-CB 3.33Å; D242-A245 PolarHBondContact O-N 2.93Å; D242-A245 PolarHBondContact OD1-N 3.29Å; D242-R261 VanDerWaalsContact O-CD 3.22Å; D242-R261 WeakPolarHBondContact O-CD 3.3Å; D242-R261 VanDerWaalsContact O-CG 3.3Å; D242-R261 WeakPolarHBondContact O-CG 3.3Å; D242-R261 PolarHBondContact O-NH1 3.04Å; D242-P262 WeakPolarHBondContact CB-O 3Å; D242-P262 PolarHBondContact N-O 3.4Å; D242-K264 HydrophobicContact CB-CB 4.26Å; D242-K264 HydrophobicContact CB-CD 3.89Å; D242-K264 HydrophobicContact CB-CG 3.91Å; D242-K264 VanDerWaalsContact OD1-CE 3.25Å; D242-K264 WeakPolarHBondContact OD1-CE 3.5Å; D242-K264 IonicContact OD1-NZ 3.88Å; D242-K264 PolarHBondContact OD1-NZ 3Å; D242-K264 IonicContact OD2-NZ 2.7Å
243M90.2Very high90.1Very high129 Ų12988.7 Ų88.764%0.63546%0.456SS*.THydrogen-bonded Turntrans-60.1-24179.2-69.2-61.4120.500113.8P241 R261P241-M243 HydrophobicContact CB-CE 3.84Å; P241-M243 WeakPolarHBondContact O-CE 3.36Å; P241-M243 PolarHBondContact O-N 3.28Å; M243-R261 VanDerWaalsContact C-NH1 3.33Å; M243-R261 PolarHBondContact O-NH1 3.46Å; M243-R261 VanDerWaalsContact O-NH1 3.12Å
244D89.2Confident90Very high124 Ų12488.6 Ų88.666%0.66347%0.467SS*.THydrogen-bonded Turntrans-82.3-22.3-178.5-54.3-70.9000112D242 K264D242-D244 PolarHBondContact O-N 2.88Å; D242-D244 WeakPolarHBondContact OD1-CB 3.38Å; D242-D244 PolarHBondContact OD1-N 3.27Å; D244-K264 IonicContact OD2-NZ 2.69Å; D244-K264 PolarHBondContact OD2-NZ 2.91Å
245A88.9Confident90.1Very high20 Ų2092.8 Ų92.817%0.16549%0.491CS..  trans-61.4137172.700000110.9D242 W259 R261 P262D242-A245 HydrophobicContact CB-CB 4.06Å; D242-A245 WeakPolarHBondContact O-CB 3.33Å; D242-A245 PolarHBondContact O-N 2.93Å; D242-A245 PolarHBondContact OD1-N 3.29Å; A245-W259 HydrophobicContact CB-CZ2 4.49Å; A245-R261 PolarHBondContact O-NH1 2.77Å; A245-P262 HydrophobicContact CB-CG 3.65Å
246K89.6Confident90.1Very high182 Ų18291.5 Ų91.579%0.79148%0.484SS*.  trans-109149.6171.8-64.8179.6-177176.60108.8W259K246-W259 VanDerWaalsContact C-CZ2 3.48Å
247K90.4Very high90.1Very high68 Ų6890.2 Ų90.230%0.29649%0.486SS..  trans-56129.5162.3-179174.1171.7171.80108W251 D253 W259K247-W251 HydrophobicContact CD-CB 4.48Å; K247-W251 VanDerWaalsContact CE-O 3.24Å; K247-W251 WeakPolarHBondContact CE-O 3.44Å; K247-W251 HydrophobicContact CG-CB 4.02Å; K247-W251 HydrophobicContact CG-CG 4.25Å; K247-W251 PolarHBondContact NZ-O 2.8Å; K247-D253 IonicContact NZ-OD1 2.66Å; K247-D253 PolarHBondContact NZ-OD1 3.08Å; K247-D253 IonicContact NZ-OD2 3.3Å; K247-D253 PolarHBondContact NZ-OD2 3.3Å; K247-W259 HydrophobicContact CB-CD2 3.66Å; K247-W259 HydrophobicContact CB-CE3 3.88Å; K247-W259 HydrophobicContact CB-CG 3.97Å; K247-W259 HydrophobicContact CB-CZ2 4.43Å; K247-W259 HydrophobicContact CB-CZ3 4.34Å; K247-W259 HydrophobicContact CD-CB 3.83Å; K247-W259 HydrophobicContact CD-CG 4.12Å; K247-W259 HydrophobicContact CG-CB 4.02Å; K247-W259 HydrophobicContact CG-CD2 4.03Å; K247-W259 HydrophobicContact CG-CG 3.76Å
248P89.8Confident90.2Very high53 Ų5394.8 Ų94.834%0.34450%0.502SS..  trans-59.5145.6175.2-24.234.9000111.7D250 W251P248-D250 WeakPolarHBondContact CB-OD1 3.37Å; P248-D250 PolarHBondContact O-N 2.94Å; P248-D250 VanDerWaalsContact O-N 3.17Å; P248-W251 HydrophobicContact CB-CB 4.32Å; P248-W251 HydrophobicContact CG-CE3 4.23Å; P248-W251 PolarHBondContact O-N 2.86Å
249D90Very high90.2Very high182 Ų18291.5 Ų91.597%0.97349%0.486SS*.THydrogen-bonded Turntrans-66.4-14.1180-66.6-43.6000112.7
250D90.8Very high90Very high143 Ų14397.3 Ų97.377%0.76551%0.51SS*.THydrogen-bonded Turntrans-102.92.6179.857.6-27.1000114.8P248P248-D250 WeakPolarHBondContact CB-OD1 3.37Å; P248-D250 PolarHBondContact O-N 2.94Å; P248-D250 VanDerWaalsContact O-N 3.17Å
251W90.7Very high90Very high82 Ų8298.8 Ų98.831%0.31151%0.512SS..  trans-81.6120.9-178.5-174.7-62.1000113.2K247 P248 D256 G257 W259K247-W251 HydrophobicContact CD-CB 4.48Å; K247-W251 VanDerWaalsContact CE-O 3.24Å; K247-W251 WeakPolarHBondContact CE-O 3.44Å; K247-W251 HydrophobicContact CG-CB 4.02Å; K247-W251 HydrophobicContact CG-CG 4.25Å; K247-W251 PolarHBondContact NZ-O 2.8Å; P248-W251 HydrophobicContact CB-CB 4.32Å; P248-W251 HydrophobicContact CG-CE3 4.23Å; P248-W251 PolarHBondContact O-N 2.86Å; W251-D256 HydrophobicContact CD2-CB 3.99Å; W251-D256 HydrophobicContact CG-CB 4.33Å; W251-D256 HydrophobicContact CH2-CB 4.43Å; W251-D256 HydrophobicContact CZ2-CB 3.78Å; W251-G257 PolarHBondContact NE1-O 2.88Å; W251-W259 HydrophobicContact CD2-CB 4.38Å; W251-W259 AromaticContact CD2-CD1 3.65Å; W251-W259 HydrophobicContact CD2-CG 4.38Å; W251-W259 AromaticContact CE2-CD1 3.73Å; W251-W259 AromaticContact CE3-CD1 3.72Å; W251-W259 AromaticContact CH2-CD1 3.96Å; W251-W259 HydrophobicContact CZ2-CB 4.33Å; W251-W259 AromaticContact CZ2-CD1 3.89Å; W251-W259 AromaticContact CZ3-CD1 3.87Å
252D89.7Confident90Very high81 Ų8199 Ų9943%0.43351%0.513SS..  trans-105.9111.9-179.7179.90.7000110.9A254 M255 D256D252-A254 PolarHBondContact O-N 2.94Å; D252-A254 WeakPolarHBondContact OD1-CB 3.36Å; D252-A254 PolarHBondContact OD1-N 3.46Å; D252-M255 HydrophobicContact CB-CB 4.2Å; D252-M255 HydrophobicContact CB-CG 4.41Å; D252-M255 PolarHBondContact O-N 2.88Å; D252-M255 WeakPolarHBondContact OD2-CG 3.32Å; D252-D256 PolarHBondContact N-OD2 2.88Å; D252-D256 PolarHBondContact O-N 2.81Å
253D90.1Very high90.1Very high68 Ų68103.4 Ų103.436%0.36453%0.532SS..THydrogen-bonded Turntrans-62.7-18.1-177.9-50.5-68.6000113.1K247 G257K247-D253 IonicContact NZ-OD1 2.66Å; K247-D253 PolarHBondContact NZ-OD1 3.08Å; K247-D253 IonicContact NZ-OD2 3.3Å; K247-D253 PolarHBondContact NZ-OD2 3.3Å; D253-G257 WeakPolarHBondContact CA-O 3.41Å; D253-G257 CarbonylContact O-C 3.56Å; D253-G257 VanDerWaalsContact O-CA 3.27Å; D253-G257 WeakPolarHBondContact O-CA 3.26Å; D253-G257 PolarHBondContact O-N 2.99Å
254A87.8Confident90.2Very high89 Ų89100.7 Ų100.774%0.73652%0.517SS*.THydrogen-bonded Turntrans-81.1-16.917500000113.8D252D252-A254 PolarHBondContact O-N 2.94Å; D252-A254 WeakPolarHBondContact OD1-CB 3.36Å; D252-A254 PolarHBondContact OD1-N 3.46Å
255M90.9Very high90.3Very high152 Ų152100 Ų10075%0.74951%0.513SS*.THydrogen-bonded Turntrans-114.4-45.8-177.4-69.1-64.5-56.800112.3D252D252-M255 HydrophobicContact CB-CB 4.2Å; D252-M255 HydrophobicContact CB-CG 4.41Å; D252-M255 PolarHBondContact O-N 2.88Å; D252-M255 WeakPolarHBondContact OD2-CG 3.32Å
256D88.3Confident90.4Very high95 Ų9599.8 Ų99.851%0.50851%0.51SS..THydrogen-bonded Turntrans-93.2-16.7-177.3-55-53000112.4W251 D252W251-D256 HydrophobicContact CD2-CB 3.99Å; W251-D256 HydrophobicContact CG-CB 4.33Å; W251-D256 HydrophobicContact CH2-CB 4.43Å; W251-D256 HydrophobicContact CZ2-CB 3.78Å; D252-D256 PolarHBondContact N-OD2 2.88Å; D252-D256 PolarHBondContact O-N 2.81Å
257G90.4Very high90.5Very high29 Ų2997 Ų9730%0.29951%0.51SS..  trans87.9172.4-174.100000113.5W251 D253 W259W251-G257 PolarHBondContact NE1-O 2.88Å; D253-G257 WeakPolarHBondContact CA-O 3.41Å; D253-G257 CarbonylContact O-C 3.56Å; D253-G257 VanDerWaalsContact O-CA 3.27Å; D253-G257 WeakPolarHBondContact O-CA 3.26Å; D253-G257 PolarHBondContact O-N 2.99Å; G257-W259 PolarHBondContact O-N 3.37Å
258E90.6Very high90.5Very high167 Ų16798.8 Ų98.878%0.7852%0.519SS*.SBendtrans-52.7121175.1-67.6-75.7162.400110.5E260E258-E260 PolarHBondContact O-N 3.24Å
259W90.6Very high90.5Very high55 Ų55100.9 Ų100.921%0.20852%0.521CS..  trans-64.3104.8-175178.574.4000112.9A245 K246 K247 W251 G257 R261A245-W259 HydrophobicContact CB-CZ2 4.49Å; K246-W259 VanDerWaalsContact C-CZ2 3.48Å; K247-W259 HydrophobicContact CB-CD2 3.66Å; K247-W259 HydrophobicContact CB-CE3 3.88Å; K247-W259 HydrophobicContact CB-CG 3.97Å; K247-W259 HydrophobicContact CB-CZ2 4.43Å; K247-W259 HydrophobicContact CB-CZ3 4.34Å; K247-W259 HydrophobicContact CD-CB 3.83Å; K247-W259 HydrophobicContact CD-CG 4.12Å; K247-W259 HydrophobicContact CG-CB 4.02Å; K247-W259 HydrophobicContact CG-CD2 4.03Å; K247-W259 HydrophobicContact CG-CG 3.76Å; W251-W259 HydrophobicContact CD2-CB 4.38Å; W251-W259 AromaticContact CD2-CD1 3.65Å; W251-W259 HydrophobicContact CD2-CG 4.38Å; W251-W259 AromaticContact CE2-CD1 3.73Å; W251-W259 AromaticContact CE3-CD1 3.72Å; W251-W259 AromaticContact CH2-CD1 3.96Å; W251-W259 HydrophobicContact CZ2-CB 4.33Å; W251-W259 AromaticContact CZ2-CD1 3.89Å; W251-W259 AromaticContact CZ3-CD1 3.87Å; G257-W259 PolarHBondContact O-N 3.37Å; W259-R261 HydrophobicContact CH2-CB 3.88Å; W259-R261 HydrophobicContact CH2-CG 4.09Å; W259-R261 HydrophobicContact CZ2-CB 4.43Å; W259-R261 HydrophobicContact CZ3-CB 4.03Å
260E87.5Confident90.5Very high174 Ų17496.4 Ų96.481%0.81349%0.493SS*.PPolyproline II helixtrans-79.8127.4167.3-68.6-163.4170.800111.3E258E258-E260 PolarHBondContact O-N 3.24Å
261R90.1Very high90.5Very high83 Ų8390.7 Ų90.731%0.31347%0.468SS..PPolyproline II helixtrans-63.1126177.5176.4-179.3-67.3-72.4-2.6110.3P241 D242 M243 A245 W259P241-R261 HydrophobicContact CB-CG 4.11Å; D242-R261 VanDerWaalsContact O-CD 3.22Å; D242-R261 WeakPolarHBondContact O-CD 3.3Å; D242-R261 VanDerWaalsContact O-CG 3.3Å; D242-R261 WeakPolarHBondContact O-CG 3.3Å; D242-R261 PolarHBondContact O-NH1 3.04Å; M243-R261 VanDerWaalsContact C-NH1 3.33Å; M243-R261 PolarHBondContact O-NH1 3.46Å; M243-R261 VanDerWaalsContact O-NH1 3.12Å; A245-R261 PolarHBondContact O-NH1 2.77Å; W259-R261 HydrophobicContact CH2-CB 3.88Å; W259-R261 HydrophobicContact CH2-CG 4.09Å; W259-R261 HydrophobicContact CZ2-CB 4.43Å; W259-R261 HydrophobicContact CZ3-CB 4.03Å
262P92.2Very high90.4Very high67 Ų6795.4 Ų95.444%0.43549%0.493SS..PPolyproline II helixtrans-61.4148.9179.927.1-35.5000111.1D242 A245D242-P262 WeakPolarHBondContact CB-O 3Å; D242-P262 PolarHBondContact N-O 3.4Å; A245-P262 HydrophobicContact CB-CG 3.65Å
263Q93.2Very high90.5Very high128 Ų12894.5 Ų94.560%0.59848%0.484SS*.EExtended strand (participates in β ladder)trans-92.8140.1175.1-56.4-171.7-9.100111.1T239 I240T239-Q263 PolarHBondContact OG1-OE1 3.3Å; I240-Q263 CarbonylContact O-C 3.54Å; I240-Q263 VanDerWaalsContact O-CA 3.31Å; I240-Q263 WeakPolarHBondContact O-CA 3.42Å
264K93.1Very high90.4Very high73 Ų7396.6 Ų96.632%0.31750%0.499SS..EExtended strand (participates in β ladder)trans-110.4153.6169.162-178.7170.6-158.10110.7T239 I240 D242 D244 N266T239-K264 CarbonylContact C-O 3.57Å; T239-K264 VanDerWaalsContact CA-O 3.23Å; T239-K264 WeakPolarHBondContact CA-O 3.32Å; I240-K264 HydrophobicContact CG1-CG 4.23Å; I240-K264 PolarHBondContact N-O 2.76Å; I240-K264 PolarHBondContact O-N 3.43Å; D242-K264 HydrophobicContact CB-CB 4.26Å; D242-K264 HydrophobicContact CB-CD 3.89Å; D242-K264 HydrophobicContact CB-CG 3.91Å; D242-K264 VanDerWaalsContact OD1-CE 3.25Å; D242-K264 WeakPolarHBondContact OD1-CE 3.5Å; D242-K264 IonicContact OD1-NZ 3.88Å; D242-K264 PolarHBondContact OD1-NZ 3Å; D242-K264 IonicContact OD2-NZ 2.7Å; D244-K264 IonicContact OD2-NZ 2.69Å; D244-K264 PolarHBondContact OD2-NZ 2.91Å; K264-N266 PolarHBondContact O-N 2.79Å
265D91.2Very high90.7Very high109 Ų10993.8 Ų93.858%0.58347%0.474SS*.EExtended strand (participates in β ladder)trans-56.8138.8171.4-71.7-62.1000110.2P267D265-P267 WeakPolarHBondContact O-CD 3.33Å
266N91.6Very high90.8Very high16 Ų1693 Ų939%0.08646%0.463CS..  trans-86.2118.2-176.5-175.9-5.8000110.6P237 K238 I240 K264 E268 Y269P237-N266 WeakPolarHBondContact O-CB 3.48Å; P237-N266 PolarHBondContact O-ND2 3.24Å; K238-N266 WeakPolarHBondContact O-CB 3.21Å; K238-N266 PolarHBondContact O-N 3.06Å; I240-N266 HydrophobicContact CD1-CB 4.46Å; I240-N266 HydrophobicContact CG1-CB 4.16Å; I240-N266 HydrophobicContact CG2-CB 4.06Å; K264-N266 PolarHBondContact O-N 2.79Å; N266-E268 PolarHBondContact O-N 2.86Å; N266-E268 VanDerWaalsContact O-N 3.09Å; N266-E268 PolarHBondContact OD1-N 3.31Å; N266-Y269 WeakPolarHBondContact O-CB 3.24Å; N266-Y269 PolarHBondContact O-N 3.18Å
267P91.4Very high91.2Very high122 Ų12294.7 Ų94.779%0.79246%0.462SS*.THydrogen-bonded Turntrans-61.9-18.1179-23.235000114.5D265D265-P267 WeakPolarHBondContact O-CD 3.33Å
268E89.7Confident91.4Very high107 Ų10796.3 Ų96.350%0.546%0.463SS..THydrogen-bonded Turntrans-89.9-3.8177-55.6-163.417300113.9Q236 N266 K270Q236-E268 HydrophobicContact CB-CB 4.3Å; Q236-E268 HydrophobicContact CG-CB 3.74Å; Q236-E268 PolarHBondContact NE2-OE2 2.95Å; N266-E268 PolarHBondContact O-N 2.86Å; N266-E268 VanDerWaalsContact O-N 3.09Å; N266-E268 PolarHBondContact OD1-N 3.31Å; E268-K270 PolarHBondContact O-N 3.47Å
269Y91.1Very high91.7Very high96 Ų9693.7 Ų93.738%0.37645%0.454SS..  trans-72.9109.7177.6178.8-114.3000111.6Q236 K238 N266Q236-Y269 VanDerWaalsContact O-CD2 3.29Å; Q236-Y269 WeakPolarHBondContact O-CD2 3.37Å; K238-Y269 HydrophobicContact CB-CD1 4.12Å; K238-Y269 HydrophobicContact CB-CD2 4.29Å; K238-Y269 HydrophobicContact CB-CE1 4.1Å; K238-Y269 HydrophobicContact CB-CE2 4.26Å; K238-Y269 HydrophobicContact CB-CG 4.21Å; K238-Y269 HydrophobicContact CD-CE1 4.22Å; K238-Y269 HydrophobicContact CG-CD1 3.86Å; K238-Y269 HydrophobicContact CG-CE1 3.86Å; K238-Y269 HydrophobicContact CG-CG 4.39Å; N266-Y269 WeakPolarHBondContact O-CB 3.24Å; N266-Y269 PolarHBondContact O-N 3.18Å
270K89.1Confident91.9Very high88 Ų8891.7 Ų91.738%0.38345%0.447SS..  trans-93.48.1-175.5-65.6155.5-168.41560114N233 W234 E268N233-K270 PolarHBondContact O-NZ 2.98Å; N233-K270 PolarHBondContact OD1-NZ 3.24Å; W234-K270 HydrophobicContact CD2-CB 3.89Å; W234-K270 HydrophobicContact CD2-CD 3.76Å; W234-K270 HydrophobicContact CD2-CG 4.48Å; W234-K270 HydrophobicContact CE3-CB 4.4Å; W234-K270 HydrophobicContact CE3-CD 3.71Å; W234-K270 HydrophobicContact CG-CB 4.39Å; W234-K270 HydrophobicContact CG-CD 4.2Å; W234-K270 HydrophobicContact CH2-CB 4.09Å; W234-K270 HydrophobicContact CZ2-CB 3.52Å; W234-K270 HydrophobicContact CZ3-CB 4.49Å; W234-K270 HydrophobicContact CZ3-CD 4.1Å; E268-K270 PolarHBondContact O-N 3.47Å
271G90.1Very high92.2Very high24 Ų2489 Ų8925%0.24745%0.446CS..  trans76.6-171.3-172.600000113.3W234W234-G271 PolarHBondContact NE1-O 2.93Å
272E88.6Confident92.4Very high180 Ų18091.8 Ų91.884%0.84146%0.46SS*.SBendtrans-67.6134.1174.6-62.6-175.6152.200110.1
273W92Very high92.6Very high63 Ų6392.2 Ų92.224%0.23945%0.453CS..  trans-87.5131.3-179.7177.981000111D228 K230 W234 P275D228-W273 HydrophobicContact CB-CZ2 4.49Å; D228-W273 WeakPolarHBondContact O-CH2 3.37Å; K230-W273 HydrophobicContact CB-CD2 3.63Å; K230-W273 HydrophobicContact CB-CE3 3.76Å; K230-W273 HydrophobicContact CB-CG 4.14Å; K230-W273 HydrophobicContact CB-CH2 4.18Å; K230-W273 HydrophobicContact CB-CZ2 4.09Å; K230-W273 HydrophobicContact CB-CZ3 4.03Å; K230-W273 HydrophobicContact CD-CB 3.81Å; K230-W273 HydrophobicContact CD-CD2 4.01Å; K230-W273 HydrophobicContact CD-CE3 4Å; K230-W273 HydrophobicContact CD-CG 3.96Å; K230-W273 HydrophobicContact CG-CB 4Å; K230-W273 HydrophobicContact CG-CD2 3.71Å; K230-W273 HydrophobicContact CG-CE3 4.09Å; K230-W273 HydrophobicContact CG-CG 3.67Å; W234-W273 HydrophobicContact CD2-CB 4.14Å; W234-W273 AromaticContact CD2-CD1 3.74Å; W234-W273 HydrophobicContact CD2-CG 4.27Å; W234-W273 AromaticContact CE2-CD1 3.83Å; W234-W273 AromaticContact CE3-CD1 3.79Å; W234-W273 HydrophobicContact CG-CB 4.17Å; W234-W273 HydrophobicContact CZ2-CB 4.33Å; W234-W273 AromaticContact CZ2-CD1 3.99Å; W234-W273 AromaticContact CZ3-CD1 3.94Å; W273-P275 HydrophobicContact CH2-CB 3.95Å; W273-P275 HydrophobicContact CH2-CG 3.61Å; W273-P275 HydrophobicContact CZ2-CB 4.28Å; W273-P275 HydrophobicContact CZ2-CG 4.33Å; W273-P275 HydrophobicContact CZ3-CG 3.73Å
274T89.8Confident92.5Very high111 Ų11190.9 Ų90.968%0.68145%0.446SS*.  trans-115.8141.3167.456.70000109.5
275P93Very high92.6Very high31 Ų3188.5 Ų88.520%0.20144%0.442CS..PPolyproline II helixtrans-57.4159.3170.1-19.330.1000112.3D224 D228 W273D224-P275 HydrophobicContact CB-CB 3.94Å; D224-P275 HydrophobicContact CB-CG 4.01Å; D224-P275 WeakPolarHBondContact OD2-CD 3.26Å; D224-P275 WeakPolarHBondContact OD2-CG 3.36Å; D228-P275 HydrophobicContact CB-CB 4.46Å; W273-P275 HydrophobicContact CH2-CB 3.95Å; W273-P275 HydrophobicContact CH2-CG 3.61Å; W273-P275 HydrophobicContact CZ2-CB 4.28Å; W273-P275 HydrophobicContact CZ2-CG 4.33Å; W273-P275 HydrophobicContact CZ3-CG 3.73Å
276R93.9Very high92.7Very high136 Ų13690 Ų9051%0.51345%0.445SS..PPolyproline II helixtrans-58.2153161.2-72.9-174.9-59.5-75.4-8110.9D224 D225 D228D224-R276 CarbonylContact C-O 3.51Å; D224-R276 WeakPolarHBondContact CA-O 3.31Å; D225-R276 HydrophobicContact CB-CB 4.13Å; D225-R276 WeakPolarHBondContact CB-O 3.24Å; D225-R276 PolarHBondContact N-O 2.92Å; D225-R276 IonicContact OD2-CZ 2.68Å; D225-R276 IonicContact OD2-NE 2.68Å; D225-R276 PolarHBondContact OD2-NE 2.9Å; D225-R276 IonicContact OD2-NH2 3.18Å; D225-R276 PolarHBondContact OD2-NH2 2.91Å; D228-R276 IonicContact OD1-CZ 3.51Å; D228-R276 IonicContact OD1-NH1 3.25Å; D228-R276 PolarHBondContact OD1-NH1 3.45Å; D228-R276 IonicContact OD1-NH2 3.84Å; D228-R276 PolarHBondContact OD1-NH2 3.4Å; D228-R276 VanDerWaalsContact OD1-NH2 3.07Å; D228-R276 IonicContact OD2-CZ 3.39Å; D228-R276 PolarHBondContact OD2-N 3.27Å; D228-R276 IonicContact OD2-NH1 3.07Å; D228-R276 PolarHBondContact OD2-NH1 3.23Å; D228-R276 IonicContact OD2-NH2 2.72Å
277R95.5Very high92.8Very high129 Ų12992.6 Ų92.649%0.48745%0.454SS..EExtended strand (participates in β ladder)trans-93.7140.2165.1-61-70.3-79.3-152.2-5110.2E220 F222 I223 D224E220-R277 IonicContact OE1-CZ 2.63Å; E220-R277 IonicContact OE1-NH1 3.67Å; E220-R277 IonicContact OE1-NH2 3.72Å; E220-R277 PolarHBondContact OE1-NH2 3.2Å; F222-R277 HydrophobicContact CB-CB 4.29Å; F222-R277 PolarHBondContact O-NH2 2.8Å; I223-R277 CarbonylContact O-C 3.59Å; I223-R277 VanDerWaalsContact O-CA 3.26Å; I223-R277 WeakPolarHBondContact O-CA 3.36Å; D224-R277 WeakPolarHBondContact OD1-CD 3.3Å; D224-R277 IonicContact OD1-CZ 2.67Å; D224-R277 IonicContact OD1-NE 2.71Å; D224-R277 IonicContact OD1-NH1 3.52Å; D224-R277 PolarHBondContact OD1-NH1 3.32Å
278I95.6Very high93Very high64 Ų6493.4 Ų93.433%0.32845%0.445SS..EExtended strand (participates in β ladder)trans-129.5158.9175.255.3169.6000110.3F222 I223 D225 N280F222-I278 CarbonylContact C-O 3.58Å; F222-I278 WeakPolarHBondContact CA-O 3.45Å; I223-I278 HydrophobicContact CG1-CG1 4.15Å; I223-I278 PolarHBondContact N-O 3.47Å; I223-I278 PolarHBondContact O-N 2.67Å; D225-I278 HydrophobicContact CB-CD1 4.27Å; D225-I278 HydrophobicContact CB-CG1 4.25Å; D225-I278 HydrophobicContact CB-CG2 3.99Å; I278-N280 PolarHBondContact O-N 2.83Å
279D95.8Very high93.2Very high111 Ų11189.5 Ų89.559%0.59443%0.429SS*.EExtended strand (participates in β ladder)trans-55.3132171.8-71.3-65.8000110.9F222 P281F222-D279 VanDerWaalsContact CE1-OD1 3.27Å; F222-D279 WeakPolarHBondContact CE1-OD1 3.26Å; D279-P281 VanDerWaalsContact O-CD 3.28Å; D279-P281 WeakPolarHBondContact O-CD 3.4Å
280N95.2Very high93.3Very high13 Ų1389.2 Ų89.27%0.0744%0.437CS..  trans-80.1115.1-179.3-179.8-2.1000110.8V218 E220 Q221 I223 I278 K282 Y283V218-N280 WeakPolarHBondContact CG1-ND2 3.3Å; E220-N280 VanDerWaalsContact O-CB 3.24Å; E220-N280 WeakPolarHBondContact O-CB 3.5Å; E220-N280 PolarHBondContact O-ND2 3.4Å; Q221-N280 WeakPolarHBondContact O-CB 3.3Å; Q221-N280 PolarHBondContact O-N 3.48Å; I223-N280 HydrophobicContact CD1-CB 4.42Å; I223-N280 HydrophobicContact CG1-CB 4.11Å; I223-N280 HydrophobicContact CG2-CB 3.92Å; I278-N280 PolarHBondContact O-N 2.83Å; N280-K282 PolarHBondContact O-N 3.08Å; N280-K282 WeakPolarHBondContact OD1-CB 3.1Å; N280-K282 PolarHBondContact OD1-N 3.15Å; N280-Y283 WeakPolarHBondContact O-CB 3.49Å; N280-Y283 PolarHBondContact O-N 3.48Å
281P94.2Very high93.7Very high119 Ų11989.1 Ų89.177%0.77344%0.438SS*.THydrogen-bonded Turntrans-65.8-6.4-178.7-21.134.7000114.8D279D279-P281 VanDerWaalsContact O-CD 3.28Å; D279-P281 WeakPolarHBondContact O-CD 3.4Å
282K94.1Very high94Very high140 Ų14090.7 Ų90.761%0.60944%0.44SS*.THydrogen-bonded Turntrans-101.6-7.7175.3-59.5-178.9-179.3177.60114V218 N280V218-K282 HydrophobicContact CG2-CB 3.8Å; V218-K282 HydrophobicContact CG2-CD 4.28Å; N280-K282 PolarHBondContact O-N 3.08Å; N280-K282 WeakPolarHBondContact OD1-CB 3.1Å; N280-K282 PolarHBondContact OD1-N 3.15Å
283Y95.8Very high94.4Very high76 Ų7687.7 Ų87.730%0.29843%0.43SS..BIsolated β-bridgetrans-70.9130177.2180-110.2000110.2V218 D219 Q221 N280 G285V218-Y283 WeakPolarHBondContact O-CD2 3.42Å; D219-Y283 VanDerWaalsContact O-CE2 3.24Å; D219-Y283 WeakPolarHBondContact O-CE2 3.46Å; Q221-Y283 HydrophobicContact CB-CD1 3.96Å; Q221-Y283 HydrophobicContact CB-CD2 4.23Å; Q221-Y283 HydrophobicContact CB-CE1 3.85Å; Q221-Y283 HydrophobicContact CB-CE2 4.17Å; Q221-Y283 HydrophobicContact CB-CG 4.14Å; Q221-Y283 HydrophobicContact CG-CD1 3.85Å; Q221-Y283 HydrophobicContact CG-CE1 3.81Å; Q221-Y283 HydrophobicContact CG-CG 4.45Å; N280-Y283 WeakPolarHBondContact O-CB 3.49Å; N280-Y283 PolarHBondContact O-N 3.48Å; Y283-G285 VanDerWaalsContact CZ-CA 3.43Å
284K92.6Very high94.6Very high101 Ų10185.5 Ų85.544%0.43942%0.423SS..  trans-117.912.3-175-63165.5-165.4166.10112.4D216 W217D216-K284 VanDerWaalsContact CG-NZ 3.28Å; D216-K284 IonicContact OD1-NZ 2.71Å; D216-K284 PolarHBondContact OD1-NZ 2.7Å; D216-K284 IonicContact OD2-NZ 3.62Å; D216-K284 PolarHBondContact OD2-NZ 3.29Å; W217-K284 HydrophobicContact CD2-CB 4.23Å; W217-K284 HydrophobicContact CD2-CD 4.14Å; W217-K284 HydrophobicContact CE3-CB 4.34Å; W217-K284 HydrophobicContact CE3-CD 3.76Å; W217-K284 HydrophobicContact CH2-CB 3.59Å; W217-K284 HydrophobicContact CH2-CD 4.29Å; W217-K284 HydrophobicContact CZ2-CB 3.44Å; W217-K284 VanDerWaalsContact CZ2-CB 3.44Å; W217-K284 HydrophobicContact CZ3-CB 4.04Å; W217-K284 HydrophobicContact CZ3-CD 3.84Å
285G93.8Very high94.9Very high23 Ų2385.2 Ų85.224%0.23742%0.423CS..SBendtrans93.3179.6-168.100000112.9W217 Y283 W287W217-G285 WeakPolarHBondContact CZ2-O 3.45Å; W217-G285 PolarHBondContact NE1-O 3.28Å; Y283-G285 VanDerWaalsContact CZ-CA 3.43Å; G285-W287 PolarHBondContact O-N 2.86Å
286E93.6Very high95Very high141 Ų14190.7 Ų90.766%0.65945%0.445SS*.SBendtrans-58.8125.1167.9-62.2-178.7150.200109.8K288E286-K288 VanDerWaalsContact OE2-CE 3.25Å; E286-K288 WeakPolarHBondContact OE2-CE 3.46Å; E286-K288 IonicContact OE2-NZ 3.94Å; E286-K288 PolarHBondContact OE2-NZ 3.11Å
287W94.3Very high95.1Very high69 Ų6987.1 Ų87.126%0.26143%0.432SS..  trans-68.9137171.8178.977.1000110.7K213 W217 G285 P289K213-W287 VanDerWaalsContact CA-CE2 3.43Å; K213-W287 HydrophobicContact CB-CD2 3.53Å; K213-W287 HydrophobicContact CB-CE3 3.72Å; K213-W287 HydrophobicContact CB-CG 3.92Å; K213-W287 HydrophobicContact CB-CH2 4.29Å; K213-W287 HydrophobicContact CB-CZ2 4.18Å; K213-W287 HydrophobicContact CB-CZ3 4.08Å; K213-W287 HydrophobicContact CD-CB 4.05Å; K213-W287 HydrophobicContact CD-CD2 4.39Å; K213-W287 HydrophobicContact CD-CE3 4.42Å; K213-W287 HydrophobicContact CD-CG 4.24Å; K213-W287 HydrophobicContact CG-CB 4.01Å; K213-W287 HydrophobicContact CG-CD2 3.91Å; K213-W287 HydrophobicContact CG-CE3 4.31Å; K213-W287 HydrophobicContact CG-CG 3.75Å; W217-W287 HydrophobicContact CD2-CB 4.07Å; W217-W287 HydrophobicContact CD2-CG 4.41Å; W217-W287 AromaticContact CE3-CD1 3.94Å; W217-W287 HydrophobicContact CG-CB 4.23Å; W217-W287 HydrophobicContact CZ2-CB 4.18Å; G285-W287 PolarHBondContact O-N 2.86Å; W287-P289 HydrophobicContact CH2-CB 4.13Å; W287-P289 HydrophobicContact CH2-CG 3.59Å; W287-P289 HydrophobicContact CZ2-CB 4.28Å; W287-P289 HydrophobicContact CZ2-CG 4.16Å; W287-P289 HydrophobicContact CZ3-CG 3.88Å
288K94.3Very high95.1Very high139 Ų13989 Ų8960%0.60444%0.444SS*.  trans-136.3139.4174-63.4-178.7-178170.50108.4E286E286-K288 VanDerWaalsContact OE2-CE 3.25Å; E286-K288 WeakPolarHBondContact OE2-CE 3.46Å; E286-K288 IonicContact OE2-NZ 3.94Å; E286-K288 PolarHBondContact OE2-NZ 3.11Å
289P94.1Very high95.1Very high26 Ų2690.5 Ų90.517%0.16945%0.45CS..  trans-59.3145.3179.2-22.832.4000112.8D207 D211 W287 Q291D207-P289 HydrophobicContact CB-CB 3.74Å; D207-P289 HydrophobicContact CB-CG 3.93Å; D207-P289 WeakPolarHBondContact OD2-CG 3.25Å; D211-P289 WeakPolarHBondContact OD2-CA 3.3Å; W287-P289 HydrophobicContact CH2-CB 4.13Å; W287-P289 HydrophobicContact CH2-CG 3.59Å; W287-P289 HydrophobicContact CZ2-CB 4.28Å; W287-P289 HydrophobicContact CZ2-CG 4.16Å; W287-P289 HydrophobicContact CZ3-CG 3.88Å; P289-Q291 PolarHBondContact O-N 3.46Å; P289-Q291 PolarHBondContact O-NE2 3.19Å
290V94.4Very high95.1Very high89 Ų8987 Ų8754%0.53943%0.431SS..  trans-55.3135.1170.2172.40000110.3D208 D211 I292D208-V290 WeakPolarHBondContact CB-O 3.3Å; D208-V290 PolarHBondContact N-O 2.8Å; D211-V290 WeakPolarHBondContact OD2-CG2 3.29Å; D211-V290 PolarHBondContact OD2-N 2.67Å; V290-I292 PolarHBondContact O-N 3.22Å
291Q96.8Very high95.2Very high87 Ų8790 Ų9041%0.40745%0.451SS..EExtended strand (participates in β ladder)trans-88101.7-177.7-63.4-64.1-66.200111.8K205 I206 D207 P289K205-Q291 HydrophobicContact CB-CB 4.4Å; K205-Q291 HydrophobicContact CD-CB 4.16Å; I206-Q291 CarbonylContact O-C 3.41Å; I206-Q291 WeakPolarHBondContact O-CA 3.48Å; D207-Q291 PolarHBondContact OD1-NE2 2.66Å; P289-Q291 PolarHBondContact O-N 3.46Å; P289-Q291 PolarHBondContact O-NE2 3.19Å
292I96.7Very high95.3Very high57 Ų5788.3 Ų88.329%0.29243%0.433SS..EExtended strand (participates in β ladder)trans-87.7160.917457.1168000111.4K205 I206 D208 V290K205-I292 CarbonylContact C-O 3.52Å; K205-I292 WeakPolarHBondContact CA-O 3.45Å; K205-I292 VanDerWaalsContact CB-O 3.3Å; K205-I292 WeakPolarHBondContact CB-O 3.41Å; I206-I292 HydrophobicContact CG1-CG1 4.06Å; I206-I292 PolarHBondContact N-O 2.57Å; I206-I292 WeakPolarHBondContact O-CG1 3.36Å; I206-I292 PolarHBondContact O-N 2.89Å; D208-I292 HydrophobicContact CB-CD1 3.98Å; D208-I292 HydrophobicContact CB-CG1 3.98Å; D208-I292 HydrophobicContact CB-CG2 3.84Å; V290-I292 PolarHBondContact O-N 3.22Å
293D97.1Very high95.5Very high117 Ų11782 Ų8263%0.62641%0.406SS*.EExtended strand (participates in β ladder)trans-69.2134.1173.1-61.5-32.3000109.9K205 P295K205-D293 IonicContact NZ-OD1 3.35Å; K205-D293 PolarHBondContact NZ-OD1 2.8Å; D293-P295 WeakPolarHBondContact O-CD 3.31Å
294N96.8Very high95.6Very high17 Ų1779.2 Ų79.29%0.09140%0.395CS..PPolyproline II helixtrans-76.1120.2-173.4-179.41.2000111.1P202 P203 K204 I206 E296 Y297P202-N294 WeakPolarHBondContact CB-ND2 3.33Å; P203-N294 WeakPolarHBondContact O-CB 3.1Å; P203-N294 PolarHBondContact O-ND2 3.4Å; K204-N294 PolarHBondContact O-N 3.38Å; K204-N294 VanDerWaalsContact O-N 3.11Å; I206-N294 HydrophobicContact CD1-CB 4.43Å; I206-N294 HydrophobicContact CG1-CB 4.2Å; I206-N294 HydrophobicContact CG2-CB 4.06Å; N294-E296 PolarHBondContact O-N 3.36Å; N294-E296 WeakPolarHBondContact OD1-CB 3.44Å; N294-E296 PolarHBondContact OD1-N 2.83Å; N294-Y297 WeakPolarHBondContact O-CB 3.42Å; N294-Y297 PolarHBondContact O-N 2.86Å
295P95.9Very high95.9Very high105 Ų10575.1 Ų75.168%0.68238%0.378SS*.THydrogen-bonded Turntrans-66.5-22.2179.328-35.4000113.5D293D293-P295 WeakPolarHBondContact O-CD 3.31Å
296E95.2Very high96.1Very high145 Ų14574.4 Ų74.468%0.67837%0.369SS*.THydrogen-bonded Turntrans-84.4-12174.4-58.6-59.9132.700112.5P202 N294 K298P202-E296 HydrophobicContact CG-CB 4.49Å; N294-E296 PolarHBondContact O-N 3.36Å; N294-E296 WeakPolarHBondContact OD1-CB 3.44Å; N294-E296 PolarHBondContact OD1-N 2.83Å; E296-K298 PolarHBondContact O-N 2.86Å
297Y95.8Very high96.2Very high61 Ų6171.9 Ų71.924%0.23936%0.36CS..  trans-73.2122173.6170.2-103.4000110.4E195 L201 P202 K204 N294E195-Y297 PolarHBondContact OE1-OH 2.8Å; E195-Y297 PolarHBondContact OE2-OH 2.87Å; L201-Y297 HydrophobicContact CB-CD2 4.46Å; L201-Y297 HydrophobicContact CB-CE2 4.43Å; L201-Y297 HydrophobicContact CD1-CE2 4.05Å; P202-Y297 WeakPolarHBondContact O-CD2 3.48Å; K204-Y297 HydrophobicContact CG-CD1 4.38Å; K204-Y297 HydrophobicContact CG-CD2 4.01Å; K204-Y297 HydrophobicContact CG-CE1 4.14Å; K204-Y297 HydrophobicContact CG-CE2 3.74Å; K204-Y297 HydrophobicContact CG-CG 4.31Å; N294-Y297 WeakPolarHBondContact O-CB 3.42Å; N294-Y297 PolarHBondContact O-N 2.86Å
298K95.4Very high96.4Very high169 Ų16971.4 Ų71.474%0.73536%0.362SS*.  trans-134.1118.5170.8-178.3-177.2175.4-173.60108.8E296 D300E296-K298 PolarHBondContact O-N 2.86Å; K298-D300 PolarHBondContact O-N 2.82Å
299H94.9Very high96.6Very high96 Ų9664.8 Ų64.844%0.44433%0.334SS..  trans-52.7131.4169.6174.467.2000110.6E195E195-H299 IonicContact OE2-CE1 2.7Å; E195-H299 IonicContact OE2-CG 2.73Å; E195-H299 IonicContact OE2-ND1 2.69Å; E195-H299 PolarHBondContact OE2-ND1 3.06Å
300D96.6Very high96.8Very high37 Ų3763.5 Ų63.520%0.19833%0.326CS..  trans-114.6105.7177.9-172.3-11.5000108.8Y148 N178 L201 K298 E302 L303Y148-D300 PolarHBondContact OH-OD2 2.95Å; N178-D300 PolarHBondContact ND2-O 2.89Å; L201-D300 HydrophobicContact CD1-CB 4.21Å; L201-D300 HydrophobicContact CD2-CB 4.03Å; K298-D300 PolarHBondContact O-N 2.82Å; D300-E302 PolarHBondContact O-N 2.82Å; D300-E302 VanDerWaalsContact O-N 3.09Å; D300-E302 PolarHBondContact OD1-N 2.66Å; D300-L303 HydrophobicContact CB-CD2 3.94Å; D300-L303 HydrophobicContact CB-CG 4.09Å; D300-L303 WeakPolarHBondContact O-CG 3.29Å
301P97Very high97Very high77 Ų7760.7 Ų60.750%0.531%0.305SS..THydrogen-bonded Turntrans-71.10179.131.4-35.6000112.8Y304P301-Y304 WeakPolarHBondContact O-CD1 3.16Å; P301-Y304 WeakPolarHBondContact O-CE1 3.47Å
302E97.3Very high97.1Very high83 Ų8356.6 Ų56.639%0.38829%0.286SS..THydrogen-bonded Turntrans-114.915.6-177.2-53-162.3162.800113.9R85 D300 Y304 V305R85-E302 IonicContact CZ-OE1 2.94Å; R85-E302 IonicContact CZ-OE2 3.79Å; R85-E302 VanDerWaalsContact CZ-OE2 3.25Å; R85-E302 IonicContact NH1-OE1 2.66Å; R85-E302 PolarHBondContact NH1-OE1 2.83Å; R85-E302 IonicContact NH1-OE2 3.53Å; R85-E302 PolarHBondContact NH1-OE2 2.97Å; R85-E302 IonicContact NH2-OE1 2.75Å; R85-E302 IonicContact NH2-OE2 3.53Å; R85-E302 PolarHBondContact NH2-OE2 3.01Å; D300-E302 PolarHBondContact O-N 2.82Å; D300-E302 VanDerWaalsContact O-N 3.09Å; D300-E302 PolarHBondContact OD1-N 2.66Å; E302-Y304 PolarHBondContact O-N 2.64Å; E302-Y304 VanDerWaalsContact O-N 3.13Å; E302-V305 HydrophobicContact CB-CB 4.27Å; E302-V305 HydrophobicContact CB-CG2 3.78Å; E302-V305 HydrophobicContact CG-CG2 4.33Å; E302-V305 WeakPolarHBondContact O-CB 3.44Å; E302-V305 PolarHBondContact O-N 3.32Å
303L97.9Very high97.1Very high6 Ų653.9 Ų53.93%0.03127%0.272CS..THydrogen-bonded Turntrans-53.1-33.4173.4-64.9178.9000112.5Y148 N178 L194 E195 M200 L201 D300 V305Y148-L303 HydrophobicContact CD2-CD2 3.99Å; Y148-L303 HydrophobicContact CE1-CD2 4.17Å; Y148-L303 HydrophobicContact CE2-CD2 3.43Å; Y148-L303 VanDerWaalsContact CE2-CD2 3.43Å; N178-L303 PolarHBondContact OD1-N 2.84Å; L194-L303 HydrophobicContact CB-CB 4.15Å; L194-L303 HydrophobicContact CB-CD1 4.22Å; L194-L303 HydrophobicContact CD1-CB 4.14Å; E195-L303 HydrophobicContact CB-CD1 3.92Å; M200-L303 HydrophobicContact CB-CD2 4.06Å; M200-L303 HydrophobicContact SD-CB 4.37Å; M200-L303 HydrophobicContact SD-CD2 4.14Å; L201-L303 HydrophobicContact CD1-CD1 4.18Å; L201-L303 HydrophobicContact CD1-CD2 4.47Å; L201-L303 HydrophobicContact CD2-CD2 4.07Å; L201-L303 HydrophobicContact CG-CD1 4.39Å; L201-L303 HydrophobicContact CG-CD2 4.13Å; D300-L303 HydrophobicContact CB-CD2 3.94Å; D300-L303 HydrophobicContact CB-CG 4.09Å; D300-L303 WeakPolarHBondContact O-CG 3.29Å; L303-V305 PolarHBondContact O-N 3.03Å
304Y98Very high97.2Very high19 Ų1948.3 Ų48.38%0.07524%0.242CC..THydrogen-bonded Turntrans-69-17.2176.581.3-87.5000114.2N84 G86 N175 P176 N178 L194 P301 E302 L306N84-Y304 PolarHBondContact ND2-O 3.39Å; N84-Y304 PolarHBondContact OD1-O 3.35Å; G86-Y304 PolarHBondContact N-OH 2.77Å; N175-Y304 WeakPolarHBondContact O-CB 3.46Å; P176-Y304 HydrophobicContact CB-CE1 4.28Å; P176-Y304 HydrophobicContact CB-CE2 4Å; P176-Y304 HydrophobicContact CG-CE2 4.26Å; P176-Y304 WeakPolarHBondContact O-CE1 3.43Å; N178-Y304 WeakPolarHBondContact OD1-CD1 3.37Å; N178-Y304 PolarHBondContact OD1-N 3.2Å; L194-Y304 VanDerWaalsContact CD1-CA 3.49Å; P301-Y304 WeakPolarHBondContact O-CD1 3.16Å; P301-Y304 WeakPolarHBondContact O-CE1 3.47Å; E302-Y304 PolarHBondContact O-N 2.64Å; E302-Y304 VanDerWaalsContact O-N 3.13Å; Y304-L306 PolarHBondContact O-N 2.74Å
305V98.3Very high97.3Very high14 Ų1447.7 Ų47.79%0.08524%0.239CC..  trans-84.2106.9-166.9-175.10000111.9N84 R85 E302 L303 N307N84-V305 WeakPolarHBondContact OD1-CA 3.4Å; R85-V305 HydrophobicContact CB-CG1 3.82Å; R85-V305 HydrophobicContact CG-CG1 4.36Å; E302-V305 HydrophobicContact CB-CB 4.27Å; E302-V305 HydrophobicContact CB-CG2 3.78Å; E302-V305 HydrophobicContact CG-CG2 4.33Å; E302-V305 WeakPolarHBondContact O-CB 3.44Å; E302-V305 PolarHBondContact O-N 3.32Å; L303-V305 PolarHBondContact O-N 3.03Å; V305-N307 PolarHBondContact O-ND2 3.21Å
306L97.6Very high97.4Very high9 Ų942.8 Ų42.85%0.04721%0.207CC..  trans-88.9113.4168.2-52.5-177.6000108.3S83 N84 M89 K127 I128 F146 Y304 I309S83-L306 WeakPolarHBondContact CA-O 3.44Å; S83-L306 VanDerWaalsContact CB-O 3.26Å; S83-L306 WeakPolarHBondContact CB-O 3.42Å; S83-L306 PolarHBondContact OG-O 2.92Å; N84-L306 PolarHBondContact OD1-N 2.78Å; N84-L306 PolarHBondContact OD1-O 3.39Å; M89-L306 HydrophobicContact CE-CD1 3.67Å; M89-L306 HydrophobicContact SD-CD1 3.99Å; K127-L306 HydrophobicContact CB-CD1 4.29Å; K127-L306 HydrophobicContact CB-CD2 4.26Å; I128-L306 HydrophobicContact CD1-CD1 3.7Å; I128-L306 HydrophobicContact CG1-CD1 3.8Å; I128-L306 HydrophobicContact CG1-CD2 4.38Å; F146-L306 HydrophobicContact CD1-CD2 4.43Å; Y304-L306 PolarHBondContact O-N 2.74Å; L306-I309 HydrophobicContact CB-CD1 3.75Å; L306-I309 HydrophobicContact CB-CG1 4.05Å; L306-I309 HydrophobicContact CD1-CD1 3.98Å
307N96Very high97.5Very high87 Ų8740.5 Ų40.547%0.46519%0.193SC..  trans-93.8135.7176.2-54.6-84.6000109.3K127 V305K127-N307 PolarHBondContact NZ-O 2.89Å; V305-N307 PolarHBondContact O-ND2 3.21Å
308D97.6Very high97.6Very high59 Ų5937.6 Ų37.632%0.31618%0.181SC..  trans55.779.4-179.2176.557.8000113.3F82 G112 S113 K127F82-D308 WeakPolarHBondContact O-CA 3.34Å; F82-D308 PolarHBondContact O-N 2.87Å; G112-D308 WeakPolarHBondContact CA-O 3.32Å; S113-D308 WeakPolarHBondContact CB-OD1 3.44Å; S113-D308 PolarHBondContact N-OD2 2.76Å; S113-D308 PolarHBondContact OG-OD1 2.82Å; K127-D308 WeakPolarHBondContact CE-O 3.08Å; K127-D308 PolarHBondContact NZ-O 3.33Å; K127-D308 IonicContact NZ-OD2 2.75Å
309I98.5Very high97.7Very high0 Ų032.1 Ų32.10%016%0.162CC..EExtended strand (participates in β ladder)trans-95.6104.6164.7-59.4161.5000107I78 P81 F82 M89 L110 K127 L306I78-I309 HydrophobicContact CD1-CG2 3.83Å; P81-I309 VanDerWaalsContact CA-O 3.25Å; P81-I309 WeakPolarHBondContact CA-O 3.41Å; F82-I309 HydrophobicContact CD1-CB 3.97Å; F82-I309 HydrophobicContact CD1-CG2 4.27Å; F82-I309 HydrophobicContact CD2-CD1 4.37Å; F82-I309 HydrophobicContact CE1-CB 3.63Å; F82-I309 HydrophobicContact CE1-CD1 4.07Å; F82-I309 HydrophobicContact CE1-CG1 4.48Å; F82-I309 HydrophobicContact CE1-CG2 3.53Å; F82-I309 HydrophobicContact CE2-CD1 3.63Å; F82-I309 HydrophobicContact CZ-CB 3.95Å; F82-I309 HydrophobicContact CZ-CD1 3.44Å; F82-I309 VanDerWaalsContact CZ-CD1 3.44Å; F82-I309 HydrophobicContact CZ-CG1 4.32Å; F82-I309 HydrophobicContact CZ-CG2 3.95Å; F82-I309 PolarHBondContact N-O 2.72Å; F82-I309 VanDerWaalsContact N-O 3.08Å; F82-I309 PolarHBondContact O-N 2.71Å; M89-I309 HydrophobicContact SD-CD1 3.84Å; L110-I309 HydrophobicContact CB-CG2 4.19Å; L110-I309 HydrophobicContact CD1-CD1 4.3Å; L110-I309 HydrophobicContact CD1-CG2 4.49Å; L110-I309 HydrophobicContact CD2-CG2 4.38Å; K127-I309 HydrophobicContact CG-CG1 4.32Å; L306-I309 HydrophobicContact CB-CD1 3.75Å; L306-I309 HydrophobicContact CB-CG1 4.05Å; L306-I309 HydrophobicContact CD1-CD1 3.98Å
310G98.3Very high97.8Very high0 Ų028.8 Ų28.80%015%0.147CC..EExtended strand (participates in β ladder)trans-112.4-19.2-17400000115.3I78 L111 S113I78-G310 PolarHBondContact N-O 3.2Å; L111-G310 PolarHBondContact O-N 2.61Å; S113-G310 WeakPolarHBondContact OG-CA 3.49Å
311Y98.7Very high97.9Very high30 Ų3027.6 Ų27.612%0.11814%0.142CC..EExtended strand (participates in β ladder)trans-139.6155.7175.4-64.2-106.9000110.9A75 R76 K77 L111 G112 I115 P117A75-Y311 HydrophobicContact CB-CD1 4.3Å; R76-Y311 VanDerWaalsContact O-CA 3.25Å; R76-Y311 WeakPolarHBondContact O-CA 3.29Å; R76-Y311 WeakPolarHBondContact O-CB 3.13Å; R76-Y311 WeakPolarHBondContact O-CD1 3.29Å; K77-Y311 VanDerWaalsContact CA-CD1 3.41Å; K77-Y311 HydrophobicContact CB-CD1 3.78Å; K77-Y311 HydrophobicContact CB-CE1 3.51Å; K77-Y311 HydrophobicContact CD-CE1 4.24Å; K77-Y311 HydrophobicContact CG-CD1 4.22Å; K77-Y311 HydrophobicContact CG-CE1 3.83Å; K77-Y311 HydrophobicContact CG-CE2 4.43Å; L111-Y311 WeakPolarHBondContact CB-O 2.99Å; L111-Y311 PolarHBondContact N-O 3.14Å; L111-Y311 PolarHBondContact O-N 3.02Å; G112-Y311 WeakPolarHBondContact O-CD2 3.27Å; I115-Y311 HydrophobicContact CD1-CD2 4.16Å; I115-Y311 HydrophobicContact CD1-CG 4.11Å; I115-Y311 HydrophobicContact CG1-CD2 3.9Å; I115-Y311 HydrophobicContact CG1-CE2 4.08Å; I115-Y311 HydrophobicContact CG1-CG 4.33Å; P117-Y311 HydrophobicContact CB-CE1 4.41Å; P117-Y311 HydrophobicContact CG-CE1 3.97Å
312V98.6Very high97.9Very high0 Ų024.1 Ų24.10%012%0.12CC..EExtended strand (participates in β ladder)trans-120.7142.6166.159.90000108.2F21 W33 A75 R76 I78 I108 L110 I328 I330F21-V312 HydrophobicContact CD1-CG1 3.95Å; F21-V312 HydrophobicContact CD2-CG1 4.21Å; F21-V312 HydrophobicContact CE1-CG1 3.77Å; F21-V312 HydrophobicContact CE2-CG1 4.06Å; F21-V312 HydrophobicContact CG-CG1 4.16Å; F21-V312 HydrophobicContact CZ-CG1 3.84Å; W33-V312 HydrophobicContact CH2-CG1 4.36Å; A75-V312 CarbonylContact C-O 3.57Å; A75-V312 WeakPolarHBondContact CA-O 3.49Å; R76-V312 HydrophobicContact CB-CG1 4.11Å; R76-V312 PolarHBondContact N-O 2.87Å; R76-V312 PolarHBondContact O-N 2.84Å; I78-V312 HydrophobicContact CD1-CB 4.42Å; I78-V312 HydrophobicContact CG1-CG1 4.42Å; I108-V312 HydrophobicContact CD1-CG2 3.46Å; I108-V312 VanDerWaalsContact CD1-CG2 3.46Å; I108-V312 HydrophobicContact CG1-CG2 3.76Å; L110-V312 HydrophobicContact CD2-CB 4.25Å; L110-V312 HydrophobicContact CD2-CG2 4.03Å; V312-I328 HydrophobicContact CG2-CG2 4.26Å; V312-I330 HydrophobicContact CB-CD1 4.32Å; V312-I330 HydrophobicContact CG2-CD1 4.38Å
313G98.5Very high97.9Very high0 Ų020.2 Ų20.20%010%0.102CC..EExtended strand (participates in β ladder)trans-168.3172.2-17500000115.3I74 K109I74-G313 CarbonylContact O-C 3.53Å; I74-G313 WeakPolarHBondContact O-CA 3.48Å; K109-G313 PolarHBondContact N-O 2.7Å; K109-G313 PolarHBondContact O-N 2.8Å
314F98.7Very high97.9Very high0 Ų020 Ų200%010%0.101CC..EExtended strand (participates in β ladder)trans-122.3127.8177.5-55.7-91.2000108.7W33 F46 L63 G73 I74 F93 Y107 I108 F120 L316 F325 I328W33-F314 HydrophobicContact CH2-CE2 4.39Å; W33-F314 HydrophobicContact CZ3-CD2 4.45Å; W33-F314 HydrophobicContact CZ3-CE2 4.23Å; F46-F314 HydrophobicContact CZ-CB 3.96Å; L63-F314 HydrophobicContact CD1-CD2 4.25Å; L63-F314 HydrophobicContact CD1-CE2 4.01Å; G73-F314 CarbonylContact C-O 3.25Å; G73-F314 VanDerWaalsContact CA-O 3.26Å; G73-F314 WeakPolarHBondContact CA-O 3.44Å; I74-F314 HydrophobicContact CG2-CB 4.07Å; I74-F314 HydrophobicContact CG2-CD2 3.96Å; I74-F314 PolarHBondContact N-O 2.81Å; I74-F314 PolarHBondContact O-N 3.38Å; F93-F314 HydrophobicContact CD2-CE1 4.14Å; F93-F314 HydrophobicContact CD2-CZ 4.48Å; F93-F314 HydrophobicContact CE2-CE1 4.04Å; Y107-F314 WeakPolarHBondContact O-CD1 3.26Å; I108-F314 HydrophobicContact CB-CD1 4.19Å; I108-F314 HydrophobicContact CB-CE1 3.66Å; I108-F314 HydrophobicContact CB-CZ 4.19Å; I108-F314 HydrophobicContact CD1-CE1 3.9Å; I108-F314 HydrophobicContact CD1-CE2 4.19Å; I108-F314 HydrophobicContact CD1-CZ 3.5Å; I108-F314 VanDerWaalsContact CD1-CZ 3.5Å; I108-F314 HydrophobicContact CG1-CD1 4.14Å; I108-F314 HydrophobicContact CG1-CE1 3.58Å; I108-F314 HydrophobicContact CG1-CE2 4.24Å; I108-F314 HydrophobicContact CG1-CZ 3.63Å; F120-F314 WeakPolarHBondContact CE1-O 3.45Å; F314-L316 HydrophobicContact CB-CD1 4.18Å; F314-L316 HydrophobicContact CB-CD2 4.5Å; F314-L316 HydrophobicContact CB-CG 4.22Å; F314-F325 HydrophobicContact CD1-CB 4.46Å; F314-F325 AromaticContact CD1-CD1 3.89Å; F314-F325 HydrophobicContact CD1-CD1 3.89Å; F314-F325 HydrophobicContact CD1-CD2 4.01Å; F314-F325 HydrophobicContact CD1-CE1 4.12Å; F314-F325 HydrophobicContact CD1-CE2 4.25Å; F314-F325 AromaticContact CD1-CG 3.84Å; F314-F325 HydrophobicContact CD1-CG 3.84Å; F314-F325 HydrophobicContact CD1-CZ 4.3Å; F314-F325 HydrophobicContact CE1-CB 3.73Å; F314-F325 AromaticContact CE1-CD1 3.45Å; F314-F325 HydrophobicContact CE1-CD1 3.45Å; F314-F325 VanDerWaalsContact CE1-CD1 3.45Å; F314-F325 HydrophobicContact CE1-CD2 4.1Å; F314-F325 HydrophobicContact CE1-CE1 4.09Å; F314-F325 AromaticContact CE1-CG 3.47Å; F314-F325 HydrophobicContact CE1-CG 3.47Å; F314-F325 VanDerWaalsContact CE1-CG 3.47Å; F314-F325 HydrophobicContact CE2-CB 4.01Å; F314-F325 HydrophobicContact CE2-CG 4.34Å; F314-F325 HydrophobicContact CG-CD2 4.26Å; F314-F325 HydrophobicContact CG-CG 4.42Å; F314-F325 HydrophobicContact CZ-CB 3.47Å; F314-F325 VanDerWaalsContact CZ-CB 3.47Å; F314-F325 HydrophobicContact CZ-CD1 4.12Å; F314-F325 HydrophobicContact CZ-CD2 4.43Å; F314-F325 AromaticContact CZ-CG 3.76Å; F314-F325 HydrophobicContact CZ-CG 3.76Å; F314-I328 HydrophobicContact CE2-CD1 3.7Å; F314-I328 HydrophobicContact CZ-CD1 3.66Å; F314-I328 HydrophobicContact CZ-CG1 4.34Å
315D97.6Very high98Very high5 Ų519.1 Ų19.13%0.02710%0.097CC..EExtended strand (participates in β ladder)trans-133.6111.3173.2152.665.9000106.6Y72 Y107 K109 F120 H121 G122Y72-D315 CarbonylContact O-C 3.46Å; Y72-D315 VanDerWaalsContact O-CA 3.27Å; Y72-D315 WeakPolarHBondContact O-CA 3.23Å; Y107-D315 WeakPolarHBondContact CE2-O 3.24Å; K109-D315 HydrophobicContact CD-CB 4.35Å; K109-D315 IonicContact NZ-OD2 2.96Å; K109-D315 PolarHBondContact NZ-OD2 3.14Å; F120-D315 HydrophobicContact CD1-CB 4.15Å; F120-D315 HydrophobicContact CD2-CB 4.36Å; F120-D315 HydrophobicContact CE1-CB 3.58Å; F120-D315 HydrophobicContact CE2-CB 3.79Å; F120-D315 HydrophobicContact CZ-CB 3.36Å; H121-D315 VanDerWaalsContact C-OD2 3.26Å; H121-D315 WeakPolarHBondContact CA-OD1 3.38Å; G122-D315 WeakPolarHBondContact CA-OD2 3.47Å; G122-D315 PolarHBondContact N-OD1 2.92Å; G122-D315 PolarHBondContact N-OD2 3.31Å; G122-D315 VanDerWaalsContact N-OD2 3.16Å
316L98.1Very high97.9Very high2 Ų218.5 Ų18.51%0.019%0.093CC..EExtended strand (participates in β ladder)trans-139.8142.4-161.5-43.8167.7000109.9F46 T65 F71 Y72 Y107 F314 Q318 F325F46-L316 HydrophobicContact CZ-CD1 4.44Å; T65-L316 HydrophobicContact CG2-CD1 4.39Å; F71-L316 CarbonylContact C-O 3.58Å; F71-L316 WeakPolarHBondContact CA-O 3.49Å; Y72-L316 PolarHBondContact N-O 3.33Å; Y72-L316 PolarHBondContact O-N 2.99Å; Y107-L316 HydrophobicContact CD2-CD2 3.96Å; Y107-L316 HydrophobicContact CE2-CD2 3.95Å; Y107-L316 HydrophobicContact CG-CD2 4.3Å; Y107-L316 WeakPolarHBondContact O-CD2 3.19Å; F314-L316 HydrophobicContact CB-CD1 4.18Å; F314-L316 HydrophobicContact CB-CD2 4.5Å; F314-L316 HydrophobicContact CB-CG 4.22Å; L316-Q318 HydrophobicContact CB-CG 4.22Å; L316-F325 HydrophobicContact CD1-CE2 3.61Å; L316-F325 HydrophobicContact CD1-CZ 3.54Å
317W97.7Very high97.9Very high97 Ų9718.7 Ų18.737%0.36710%0.095SC..EExtended strand (participates in β ladder)trans-95.6132.6154.6169.6-108.3000108.6A69 R70 F71 G104 G105 V319A69-W317 HydrophobicContact CB-CH2 4.07Å; R70-W317 VanDerWaalsContact C-CE3 3.48Å; R70-W317 VanDerWaalsContact O-CE3 3.31Å; F71-W317 HydrophobicContact CD1-CB 4.2Å; F71-W317 AromaticContact CD1-CE3 3.74Å; F71-W317 HydrophobicContact CD1-CE3 3.74Å; F71-W317 AromaticContact CD2-CE3 3.88Å; F71-W317 HydrophobicContact CD2-CE3 3.88Å; F71-W317 AromaticContact CD2-CZ3 3.93Å; F71-W317 HydrophobicContact CD2-CZ3 3.93Å; F71-W317 HydrophobicContact CE1-CB 4.12Å; F71-W317 HydrophobicContact CE1-CD2 4.2Å; F71-W317 AromaticContact CE1-CE3 3.65Å; F71-W317 HydrophobicContact CE1-CE3 3.65Å; F71-W317 HydrophobicContact CE1-CG 4.41Å; F71-W317 HydrophobicContact CE1-CZ3 4.47Å; F71-W317 AromaticContact CE2-CE3 3.79Å; F71-W317 HydrophobicContact CE2-CE3 3.79Å; F71-W317 AromaticContact CE2-CZ3 3.78Å; F71-W317 HydrophobicContact CE2-CZ3 3.78Å; F71-W317 AromaticContact CG-CE3 3.85Å; F71-W317 HydrophobicContact CG-CE3 3.85Å; F71-W317 HydrophobicContact CG-CZ3 4.33Å; F71-W317 HydrophobicContact CZ-CD2 4.37Å; F71-W317 AromaticContact CZ-CE3 3.67Å; F71-W317 HydrophobicContact CZ-CE3 3.67Å; F71-W317 HydrophobicContact CZ-CZ3 4.07Å; G104-W317 WeakPolarHBondContact CA-O 3.41Å; G105-W317 PolarHBondContact N-O 3.38Å; W317-V319 HydrophobicContact CZ2-CG2 4.14Å
318Q98.1Very high98Very high0 Ų014.6 Ų14.60%07%0.072CC..EExtended strand (participates in β ladder)trans-134.6123174.8-62.9-162.3-24.500110.9T65 A69 R70 Y72 G105 L316 D320 S323T65-Q318 VanDerWaalsContact CB-OE1 3.25Å; T65-Q318 PolarHBondContact OG1-OE1 2.69Å; A69-Q318 CarbonylContact C-O 3.54Å; A69-Q318 WeakPolarHBondContact CA-O 3.34Å; A69-Q318 PolarHBondContact N-O 3.32Å; R70-Q318 PolarHBondContact N-O 2.94Å; R70-Q318 PolarHBondContact O-N 2.72Å; Y72-Q318 HydrophobicContact CD2-CB 4.26Å; Y72-Q318 HydrophobicContact CD2-CG 4.25Å; Y72-Q318 HydrophobicContact CE2-CB 4.15Å; G105-Q318 PolarHBondContact O-NE2 2.76Å; L316-Q318 HydrophobicContact CB-CG 4.22Å; Q318-D320 PolarHBondContact OE1-O 3.2Å; Q318-S323 PolarHBondContact NE2-OG 2.77Å
319V98Very high98Very high54 Ų5412 Ų1233%0.3276%0.059SC..SBendtrans-73.3-45.7163.7-178.20000108.5D68 A69 C103 W317D68-V319 WeakPolarHBondContact CA-O 3.44Å; D68-V319 WeakPolarHBondContact CB-O 3.4Å; A69-V319 PolarHBondContact N-O 2.93Å; C103-V319 HydrophobicContact CB-CB 4.25Å; C103-V319 HydrophobicContact CB-CG2 3.84Å; C103-V319 WeakPolarHBondContact O-CA 3.24Å; C103-V319 VanDerWaalsContact O-CB 3.3Å; C103-V319 WeakPolarHBondContact O-CB 3Å; C103-V319 PolarHBondContact O-N 3.47Å; W317-V319 HydrophobicContact CZ2-CG2 4.14Å
320D97.6Very high98Very high26 Ų2612 Ų1214%0.1396%0.059CC..SBendtrans-105.2116.4176.2-70.9-69.9000111.8D68 K99 V101 S102 C103 Q318D68-D320 WeakPolarHBondContact OD1-CA 3.43Å; K99-D320 HydrophobicContact CD-CB 4.49Å; K99-D320 IonicContact NZ-OD1 3.98Å; K99-D320 PolarHBondContact NZ-OD1 2.73Å; V101-D320 HydrophobicContact CB-CB 4.39Å; V101-D320 HydrophobicContact CG1-CB 4.32Å; V101-D320 HydrophobicContact CG2-CB 4.23Å; S102-D320 WeakPolarHBondContact CA-OD2 3.46Å; S102-D320 VanDerWaalsContact CB-OD2 3.26Å; S102-D320 WeakPolarHBondContact CB-OD2 3.19Å; S102-D320 PolarHBondContact N-OD2 2.78Å; S102-D320 PolarHBondContact OG-OD2 3.46Å; C103-D320 PolarHBondContact O-N 2.73Å; Q318-D320 PolarHBondContact OE1-O 3.2Å
321S97.2Very high98Very high12 Ų1212 Ų128%0.0846%0.059CC..  trans-78.6-179.9172.178.90000112.7T66 D68 K99T66-S321 VanDerWaalsContact C-OG 3.29Å; T66-S321 PolarHBondContact O-OG 2.98Å; D68-S321 PolarHBondContact OD1-N 3.33Å; D68-S321 PolarHBondContact OD1-OG 2.66Å; K99-S321 WeakPolarHBondContact CE-O 3.13Å; K99-S321 WeakPolarHBondContact CG-O 3.42Å
322G97.4Very high98Very high4 Ų412 Ų124%0.0416%0.061CC..  trans93.115.2-178.700000113.3T65 D98T65-G322 WeakPolarHBondContact O-CA 3.38Å; T65-G322 PolarHBondContact O-N 3.05Å; T65-G322 PolarHBondContact OG1-N 2.97Å; D98-G322 WeakPolarHBondContact CB-O 3.48Å; D98-G322 PolarHBondContact N-O 3.03Å
323S98.3Very high97.9Very high0 Ų013.1 Ų13.10%07%0.068CC..EExtended strand (participates in β ladder)trans-71128.9163.6-57.90000108.8K64 T65 K96 F97 Q318K64-S323 CarbonylContact C-O 3.59Å; K64-S323 VanDerWaalsContact CA-O 3.28Å; K64-S323 WeakPolarHBondContact CA-O 3.39Å; T65-S323 PolarHBondContact N-O 3Å; T65-S323 PolarHBondContact OG1-N 3.04Å; T65-S323 PolarHBondContact OG1-O 2.95Å; K96-S323 WeakPolarHBondContact O-CA 3.43Å; F97-S323 WeakPolarHBondContact CE1-OG 3.47Å; Q318-S323 PolarHBondContact NE2-OG 2.77Å
324I98.2Very high97.9Very high2 Ų215.2 Ų15.21%0.018%0.082CC..EExtended strand (participates in β ladder)trans-112.5124.6177.6-52.3176.2000108L63 K64 V95 K96 D98L63-I324 WeakPolarHBondContact O-CA 3.27Å; K64-I324 HydrophobicContact CB-CG1 4.03Å; K64-I324 HydrophobicContact CD-CD1 4.25Å; K64-I324 HydrophobicContact CD-CG1 4.1Å; K64-I324 HydrophobicContact CG-CG1 3.85Å; V95-I324 WeakPolarHBondContact CA-O 3.15Å; K96-I324 HydrophobicContact CB-CB 4.37Å; K96-I324 PolarHBondContact N-O 3.11Å; K96-I324 PolarHBondContact O-N 2.83Å; D98-I324 HydrophobicContact CB-CD1 4.41Å
325F98.5Very high97.9Very high0 Ų020.8 Ų20.80%011%0.112CC..EExtended strand (participates in β ladder)trans-110.2126.9178.4-52.8-74.2000110.8F25 F46 G62 L63 T65 F93 V95 A106 F314 L316F25-F325 WeakPolarHBondContact CE2-O 3.42Å; F46-F325 HydrophobicContact CE1-CD2 4.09Å; F46-F325 HydrophobicContact CE1-CE2 4.11Å; G62-F325 CarbonylContact C-O 3.59Å; G62-F325 WeakPolarHBondContact CA-O 3.36Å; L63-F325 HydrophobicContact CB-CB 4.31Å; L63-F325 PolarHBondContact N-O 3.07Å; L63-F325 VanDerWaalsContact O-CD2 3.31Å; L63-F325 WeakPolarHBondContact O-CD2 3.26Å; L63-F325 PolarHBondContact O-N 2.82Å; T65-F325 HydrophobicContact CG2-CE2 4.15Å; F93-F325 HydrophobicContact CD2-CD1 4.21Å; F93-F325 AromaticContact CE2-CD1 3.93Å; F93-F325 HydrophobicContact CE2-CD1 3.93Å; F93-F325 HydrophobicContact CE2-CE1 4.36Å; V95-F325 HydrophobicContact CG1-CE1 4.33Å; V95-F325 HydrophobicContact CG2-CD1 4.03Å; V95-F325 HydrophobicContact CG2-CE1 4.08Å; A106-F325 HydrophobicContact CB-CE1 3.8Å; A106-F325 HydrophobicContact CB-CZ 4.01Å; F314-F325 HydrophobicContact CD1-CB 4.46Å; F314-F325 AromaticContact CD1-CD1 3.89Å; F314-F325 HydrophobicContact CD1-CD1 3.89Å; F314-F325 HydrophobicContact CD1-CD2 4.01Å; F314-F325 HydrophobicContact CD1-CE1 4.12Å; F314-F325 HydrophobicContact CD1-CE2 4.25Å; F314-F325 AromaticContact CD1-CG 3.84Å; F314-F325 HydrophobicContact CD1-CG 3.84Å; F314-F325 HydrophobicContact CD1-CZ 4.3Å; F314-F325 HydrophobicContact CE1-CB 3.73Å; F314-F325 AromaticContact CE1-CD1 3.45Å; F314-F325 HydrophobicContact CE1-CD1 3.45Å; F314-F325 VanDerWaalsContact CE1-CD1 3.45Å; F314-F325 HydrophobicContact CE1-CD2 4.1Å; F314-F325 HydrophobicContact CE1-CE1 4.09Å; F314-F325 AromaticContact CE1-CG 3.47Å; F314-F325 HydrophobicContact CE1-CG 3.47Å; F314-F325 VanDerWaalsContact CE1-CG 3.47Å; F314-F325 HydrophobicContact CE2-CB 4.01Å; F314-F325 HydrophobicContact CE2-CG 4.34Å; F314-F325 HydrophobicContact CG-CD2 4.26Å; F314-F325 HydrophobicContact CG-CG 4.42Å; F314-F325 HydrophobicContact CZ-CB 3.47Å; F314-F325 VanDerWaalsContact CZ-CB 3.47Å; F314-F325 HydrophobicContact CZ-CD1 4.12Å; F314-F325 HydrophobicContact CZ-CD2 4.43Å; F314-F325 AromaticContact CZ-CG 3.76Å; F314-F325 HydrophobicContact CZ-CG 3.76Å; L316-F325 HydrophobicContact CD1-CE2 3.61Å; L316-F325 HydrophobicContact CD1-CZ 3.54Å
326D97.4Very high97.8Very high1 Ų121 Ų211%0.00511%0.112CC..EExtended strand (participates in β ladder)trans-153166.9-167.6-178.820.8000110.8L61 T94 I328 R348L61-D326 VanDerWaalsContact O-CG 3.31Å; T94-D326 PolarHBondContact N-O 2.89Å; T94-D326 PolarHBondContact O-N 2.7Å; T94-D326 WeakPolarHBondContact OG1-CB 3.3Å; T94-D326 PolarHBondContact OG1-O 3Å; D326-I328 VanDerWaalsContact C-N 3.32Å; D326-I328 PolarHBondContact O-N 2.64Å; D326-R348 IonicContact OD2-CZ 3.25Å; D326-R348 IonicContact OD2-NH1 2.74Å; D326-R348 PolarHBondContact OD2-NH1 2.84Å
327N96.8Very high97.8Very high14 Ų1420.9 Ų20.98%0.07511%0.112CC..EExtended strand (participates in β ladder)trans5443.5176.4-55.4-73.6000113.4E23 F93 T94 L329 L344E23-N327 CarbonylContact O-C 3.55Å; E23-N327 VanDerWaalsContact O-CA 3.29Å; E23-N327 WeakPolarHBondContact O-CA 3.3Å; E23-N327 PolarHBondContact O-N 3.49Å; F93-N327 WeakPolarHBondContact CA-O 3.42Å; T94-N327 HydrophobicContact CG2-CB 4.14Å; T94-N327 PolarHBondContact OG1-ND2 2.69Å; N327-L329 PolarHBondContact O-N 2.78Å; N327-L344 WeakPolarHBondContact OD1-CB 3.25Å; N327-L344 WeakPolarHBondContact OD1-CD1 3.28Å
328I98.4Very high97.8Very high0 Ų021.5 Ų21.50%012%0.117CC..EExtended strand (participates in β ladder)trans-78.7108.8-175.3-54.3168.1000108.8F21 S22 E23 F25 W33 Q92 F93 I108 V312 F314 D326F21-I328 HydrophobicContact CD1-CG2 3.99Å; F21-I328 HydrophobicContact CE1-CB 4.14Å; F21-I328 HydrophobicContact CE1-CG2 3.82Å; S22-I328 CarbonylContact C-O 3.53Å; S22-I328 VanDerWaalsContact CA-O 3.26Å; S22-I328 WeakPolarHBondContact CA-O 3.26Å; E23-I328 HydrophobicContact CB-CB 4.38Å; E23-I328 PolarHBondContact N-O 2.66Å; E23-I328 PolarHBondContact O-N 2.96Å; F25-I328 HydrophobicContact CE2-CD1 4.15Å; F25-I328 HydrophobicContact CZ-CD1 4.13Å; W33-I328 HydrophobicContact CH2-CD1 3.76Å; W33-I328 HydrophobicContact CZ2-CD1 4.2Å; Q92-I328 CarbonylContact O-C 3.45Å; Q92-I328 WeakPolarHBondContact O-CA 3.31Å; F93-I328 HydrophobicContact CB-CB 4.46Å; F93-I328 HydrophobicContact CB-CG1 4.04Å; I108-I328 HydrophobicContact CD1-CD1 4.32Å; I108-I328 HydrophobicContact CD1-CG1 4.3Å; I108-I328 HydrophobicContact CD1-CG2 3.55Å; V312-I328 HydrophobicContact CG2-CG2 4.26Å; F314-I328 HydrophobicContact CE2-CD1 3.7Å; F314-I328 HydrophobicContact CZ-CD1 3.66Å; F314-I328 HydrophobicContact CZ-CG1 4.34Å; D326-I328 VanDerWaalsContact C-N 3.32Å; D326-I328 PolarHBondContact O-N 2.64Å
329L98.3Very high97.8Very high5 Ų527.8 Ų27.83%0.02615%0.147CC..EExtended strand (participates in β ladder)trans-123.4134.9-177.1174.965.6000110.9V19 Q92 N327 T331 F336 A337 E340V19-L329 HydrophobicContact CG1-CD1 3.81Å; Q92-L329 HydrophobicContact CB-CB 4.33Å; Q92-L329 PolarHBondContact N-O 2.85Å; Q92-L329 PolarHBondContact O-N 2.97Å; N327-L329 PolarHBondContact O-N 2.78Å; L329-T331 HydrophobicContact CD1-CG2 4.38Å; L329-T331 HydrophobicContact CD2-CG2 4.08Å; L329-T331 HydrophobicContact CG-CG2 4.03Å; L329-F336 HydrophobicContact CD1-CE1 4.13Å; L329-F336 HydrophobicContact CD2-CD1 4.41Å; L329-F336 HydrophobicContact CD2-CE1 4.26Å; L329-A337 HydrophobicContact CD2-CB 4.01Å; L329-E340 HydrophobicContact CD2-CB 4.1Å; L329-E340 HydrophobicContact CD2-CG 4.22Å
330I98.6Very high97.6Very high0 Ų026 Ų260%014%0.135CC..EExtended strand (participates in β ladder)trans-130.4113.9170.7-36175.3000109.4W20 F21 I78 F82 M89 V90 L91 L110 V312W20-I330 HydrophobicContact CE3-CG2 3.93Å; W20-I330 HydrophobicContact CZ3-CG2 4.46Å; W20-I330 PolarHBondContact N-O 2.87Å; F21-I330 HydrophobicContact CB-CB 4.18Å; F21-I330 HydrophobicContact CB-CD1 3.81Å; F21-I330 HydrophobicContact CB-CG1 3.91Å; F21-I330 HydrophobicContact CD1-CD1 4.43Å; F21-I330 HydrophobicContact CD1-CG1 4.42Å; F21-I330 HydrophobicContact CG-CD1 4.39Å; F21-I330 PolarHBondContact N-O 3.16Å; F21-I330 PolarHBondContact O-N 2.9Å; I78-I330 HydrophobicContact CD1-CD1 4.26Å; F82-I330 HydrophobicContact CZ-CG2 3.99Å; M89-I330 HydrophobicContact CG-CG2 4.19Å; V90-I330 VanDerWaalsContact O-CA 3.32Å; V90-I330 WeakPolarHBondContact O-CA 3.47Å; V90-I330 WeakPolarHBondContact O-CG2 3.42Å; L91-I330 HydrophobicContact CD1-CD1 4.36Å; L91-I330 HydrophobicContact CD1-CG1 4.03Å; L110-I330 HydrophobicContact CD2-CD1 3.58Å; V312-I330 HydrophobicContact CB-CD1 4.32Å; V312-I330 HydrophobicContact CG2-CD1 4.38Å
331T97.9Very high97.6Very high0 Ų024.9 Ų24.90%013%0.129CC..EExtended strand (participates in β ladder)trans-146.9162.1-170.9-179.10000111.7E18 W20 V90 L329 S333 F336 A337E18-T331 VanDerWaalsContact O-CA 3.26Å; E18-T331 WeakPolarHBondContact O-CA 3.41Å; E18-T331 WeakPolarHBondContact O-CB 3.13Å; E18-T331 PolarHBondContact O-OG1 2.96Å; W20-T331 WeakPolarHBondContact CZ3-O 3.17Å; V90-T331 HydrophobicContact CB-CG2 4.03Å; V90-T331 HydrophobicContact CG2-CG2 4.38Å; V90-T331 PolarHBondContact N-O 3.45Å; V90-T331 PolarHBondContact O-N 2.8Å; L329-T331 HydrophobicContact CD1-CG2 4.38Å; L329-T331 HydrophobicContact CD2-CG2 4.08Å; L329-T331 HydrophobicContact CG-CG2 4.03Å; T331-S333 PolarHBondContact OG1-N 3.01Å; T331-F336 HydrophobicContact CG2-CD1 4.26Å; T331-A337 HydrophobicContact CG2-CB 3.96Å
332D97.7Very high97.5Very high31 Ų3127.9 Ų27.917%0.16614%0.142CC..SBendtrans-87.9-2.6173.467.62.3000115H17 E18 W20 K87 T88H17-D332 WeakPolarHBondContact CA-OD1 3.38Å; H17-D332 WeakPolarHBondContact CB-OD1 3.5Å; E18-D332 PolarHBondContact N-OD1 3.36Å; E18-D332 PolarHBondContact O-N 2.93Å; E18-D332 VanDerWaalsContact O-N 3.15Å; W20-D332 HydrophobicContact CH2-CB 3.69Å; W20-D332 HydrophobicContact CZ2-CB 4.12Å; W20-D332 HydrophobicContact CZ3-CB 4.29Å; K87-D332 HydrophobicContact CB-CB 4.24Å; K87-D332 HydrophobicContact CD-CB 4.09Å; K87-D332 WeakPolarHBondContact CD-OD2 3.43Å; K87-D332 VanDerWaalsContact CE-OD2 3.3Å; K87-D332 WeakPolarHBondContact CE-OD2 3.05Å; K87-D332 IonicContact NZ-OD2 2.66Å; K87-D332 PolarHBondContact NZ-OD2 2.97Å; T88-D332 VanDerWaalsContact O-CA 3.24Å; T88-D332 WeakPolarHBondContact O-CA 3.12Å; T88-D332 VanDerWaalsContact O-CB 3.31Å; T88-D332 WeakPolarHBondContact O-CB 3.18Å
333S97.7Very high97.4Very high22 Ų2234.4 Ų34.415%0.15417%0.165CC..  trans-112.3111.5-177.5178.10000113.5H17 T331 D335 F336 A337H17-S333 VanDerWaalsContact CB-CB 3.48Å; T331-S333 PolarHBondContact OG1-N 3.01Å; S333-D335 VanDerWaalsContact C-N 3.32Å; S333-D335 PolarHBondContact O-N 2.97Å; S333-F336 PolarHBondContact O-N 3.32Å; S333-F336 PolarHBondContact OG-N 2.86Å; S333-F336 VanDerWaalsContact OG-N 3.17Å; S333-A337 PolarHBondContact O-N 3.46Å; S333-A337 VanDerWaalsContact O-N 3.08Å
334P98.3Very high97.2Very high45 Ų4536 Ų3629%0.29217%0.174SC..Hα-helixtrans-57.8-39.1169.1-2937.8000114.1T88 V90 I173 A337 K338T88-P334 HydrophobicContact CG2-CG 3.93Å; V90-P334 HydrophobicContact CG2-CB 4.36Å; V90-P334 HydrophobicContact CG2-CG 3.92Å; I173-P334 HydrophobicContact CD1-CB 4.01Å; I173-P334 HydrophobicContact CD1-CG 4.33Å; I173-P334 HydrophobicContact CG2-CG 4.08Å; P334-A337 PolarHBondContact O-N 3.07Å; P334-K338 WeakPolarHBondContact O-CB 3.5Å; P334-K338 PolarHBondContact O-N 2.93Å
335D97.4Very high97.1Very high117 Ų11735.9 Ų35.963%0.62617%0.173SC*.Hα-helixtrans-66.7-45-179.4-65.7-47.3000111.1S333 K338 E339S333-D335 VanDerWaalsContact C-N 3.32Å; S333-D335 PolarHBondContact O-N 2.97Å; D335-K338 WeakPolarHBondContact O-CB 3.25Å; D335-K338 PolarHBondContact O-N 2.97Å; D335-E339 WeakPolarHBondContact O-CG 3.41Å; D335-E339 PolarHBondContact O-N 2.85Å
336F96.7Very high97Very high8 Ų839 Ų394%0.03519%0.185CC..Hα-helixtrans-64.2-42.6175.5176.7-116.9000112.4L10 L15 H17 V19 L329 T331 S333 K338 E339 E340L10-F336 HydrophobicContact CD1-CZ 4.19Å; L10-F336 HydrophobicContact CD2-CZ 4.09Å; L15-F336 HydrophobicContact CD1-CE2 4.45Å; H17-F336 AromaticContact CD2-CD1 3.93Å; H17-F336 AromaticContact CE1-CD1 3.71Å; H17-F336 AromaticContact CE1-CD2 3.33Å; H17-F336 WeakPolarHBondContact CE1-CD2 3.26Å; H17-F336 AromaticContact CE1-CE2 3.91Å; H17-F336 AromaticContact CE1-CG 3.21Å; H17-F336 WeakPolarHBondContact CE1-CG 3.45Å; H17-F336 AromaticContact ND1-CG 3.8Å; H17-F336 AromaticContact NE2-CD1 3.48Å; H17-F336 WeakPolarHBondContact NE2-CD1 2.82Å; H17-F336 AromaticContact NE2-CD2 3.75Å; H17-F336 AromaticContact NE2-CE1 3.72Å; H17-F336 AromaticContact NE2-CE2 3.96Å; H17-F336 AromaticContact NE2-CG 3.51Å; H17-F336 AromaticContact NE2-CZ 3.95Å; V19-F336 HydrophobicContact CG2-CD1 4.17Å; V19-F336 HydrophobicContact CG2-CE1 3.61Å; V19-F336 HydrophobicContact CG2-CZ 4.45Å; L329-F336 HydrophobicContact CD1-CE1 4.13Å; L329-F336 HydrophobicContact CD2-CD1 4.41Å; L329-F336 HydrophobicContact CD2-CE1 4.26Å; T331-F336 HydrophobicContact CG2-CD1 4.26Å; S333-F336 PolarHBondContact O-N 3.32Å; S333-F336 PolarHBondContact OG-N 2.86Å; S333-F336 VanDerWaalsContact OG-N 3.17Å; F336-K338 VanDerWaalsContact C-N 3.3Å; F336-K338 PolarHBondContact O-N 2.66Å; F336-E339 PolarHBondContact O-N 2.88Å; F336-E340 HydrophobicContact CD1-CG 4.45Å; F336-E340 HydrophobicContact CD2-CG 4.06Å; F336-E340 HydrophobicContact CE1-CG 3.93Å; F336-E340 HydrophobicContact CE2-CG 3.5Å; F336-E340 HydrophobicContact CZ-CG 3.42Å; F336-E340 VanDerWaalsContact CZ-CG 3.42Å; F336-E340 WeakPolarHBondContact O-CG 3.49Å; F336-E340 PolarHBondContact O-N 2.98Å
337A97.8Very high96.7Very high1 Ų144.7 Ų44.71%0.00821%0.21CC..Hα-helixtrans-60.1-42.2176.300000111.7V90 Q92 L329 T331 S333 P334 E340 G341V90-A337 HydrophobicContact CB-CB 4.22Å; V90-A337 HydrophobicContact CG1-CB 3.6Å; V90-A337 HydrophobicContact CG2-CB 4.49Å; Q92-A337 PolarHBondContact NE2-O 2.63Å; Q92-A337 PolarHBondContact OE1-O 3.15Å; L329-A337 HydrophobicContact CD2-CB 4.01Å; T331-A337 HydrophobicContact CG2-CB 3.96Å; S333-A337 PolarHBondContact O-N 3.46Å; S333-A337 VanDerWaalsContact O-N 3.08Å; P334-A337 PolarHBondContact O-N 3.07Å; A337-E340 PolarHBondContact O-N 3.45Å; A337-G341 PolarHBondContact O-N 2.86Å
338K97.9Very high96.7Very high110 Ų11044.3 Ų44.348%0.47821%0.207SC..Hα-helixtrans-62.9-44.7174.6-177.4-177177.1-175.70112.2N186 P334 D335 F336 G341 E342N186-K338 PolarHBondContact ND2-O 3.37Å; P334-K338 WeakPolarHBondContact O-CB 3.5Å; P334-K338 PolarHBondContact O-N 2.93Å; D335-K338 WeakPolarHBondContact O-CB 3.25Å; D335-K338 PolarHBondContact O-N 2.97Å; F336-K338 VanDerWaalsContact C-N 3.3Å; F336-K338 PolarHBondContact O-N 2.66Å; K338-G341 PolarHBondContact O-N 2.8Å; K338-E342 PolarHBondContact O-N 3.21Å
339E96.7Very high96.6Very high132 Ų13246.5 Ų46.562%0.61722%0.216SC*.Hα-helixtrans-60-45.4176-75.9179.4170.700111.9D335 F336 G341 E342 R343D335-E339 WeakPolarHBondContact O-CG 3.41Å; D335-E339 PolarHBondContact O-N 2.85Å; F336-E339 PolarHBondContact O-N 2.88Å; E339-G341 VanDerWaalsContact C-N 3.33Å; E339-G341 PolarHBondContact O-N 3.01Å; E339-E342 PolarHBondContact O-N 2.87Å; E339-R343 WeakPolarHBondContact O-CB 3.33Å; E339-R343 PolarHBondContact O-N 3.08Å
340E95.5Very high96.6Very high17 Ų1750.2 Ų50.28%0.07924%0.236CC..Hα-helixtrans-64.2-37.1174.6-71.1-68.889.100112.1L329 F336 A337 R343 L344L329-E340 HydrophobicContact CD2-CB 4.1Å; L329-E340 HydrophobicContact CD2-CG 4.22Å; F336-E340 HydrophobicContact CD1-CG 4.45Å; F336-E340 HydrophobicContact CD2-CG 4.06Å; F336-E340 HydrophobicContact CE1-CG 3.93Å; F336-E340 HydrophobicContact CE2-CG 3.5Å; F336-E340 HydrophobicContact CZ-CG 3.42Å; F336-E340 VanDerWaalsContact CZ-CG 3.42Å; F336-E340 WeakPolarHBondContact O-CG 3.49Å; F336-E340 PolarHBondContact O-N 2.98Å; A337-E340 PolarHBondContact O-N 3.45Å; E340-R343 VanDerWaalsContact CD-NH2 3.3Å; E340-R343 PolarHBondContact O-N 2.81Å; E340-R343 IonicContact OE1-CZ 3.88Å; E340-R343 IonicContact OE1-NE 3.51Å; E340-R343 PolarHBondContact OE1-NE 2.57Å; E340-R343 IonicContact OE1-NH2 2.77Å; E340-R343 PolarHBondContact OE1-NH2 3.48Å; E340-R343 VanDerWaalsContact OE1-NH2 3.14Å; E340-R343 IonicContact OE2-CZ 2.79Å; E340-R343 IonicContact OE2-NE 3.61Å; E340-R343 IonicContact OE2-NH2 3.4Å; E340-R343 PolarHBondContact OE2-NH2 2.77Å; E340-L344 HydrophobicContact CB-CD1 4.41Å; E340-L344 WeakPolarHBondContact O-CB 3.18Å; E340-L344 WeakPolarHBondContact O-CG 3.33Å; E340-L344 PolarHBondContact O-N 3.09Å
341G96Very high96.4Very high2 Ų252 Ų522%0.02125%0.25CC..Hα-helixtrans-61.9-43.9173.600000112.7A337 K338 E339 W345 R346A337-G341 PolarHBondContact O-N 2.86Å; K338-G341 PolarHBondContact O-N 2.8Å; E339-G341 VanDerWaalsContact C-N 3.33Å; E339-G341 PolarHBondContact O-N 3.01Å; G341-W345 WeakPolarHBondContact O-CB 3.32Å; G341-W345 PolarHBondContact O-N 2.91Å; G341-R346 PolarHBondContact O-N 2.73Å
342E96.8Very high96.4Very high74 Ų7452.7 Ų52.735%0.34625%0.253SS..Hα-helixtrans-70.5-30.7173.3-64.2-57.3139.900112.6N186 K338 E339 R346N186-E342 WeakPolarHBondContact CB-OE1 3.48Å; N186-E342 PolarHBondContact ND2-OE1 3.29Å; K338-E342 PolarHBondContact O-N 3.21Å; E339-E342 PolarHBondContact O-N 2.87Å; E342-R346 WeakPolarHBondContact O-CB 3.42Å; E342-R346 IonicContact OE1-CZ 3.76Å; E342-R346 IonicContact OE1-NE 2.75Å; E342-R346 IonicContact OE1-NH2 3.29Å; E342-R346 PolarHBondContact OE1-NH2 2.67Å; E342-R346 WeakPolarHBondContact OE2-CG 3.44Å; E342-R346 IonicContact OE2-CZ 2.71Å; E342-R346 IonicContact OE2-NE 3.82Å; E342-R346 PolarHBondContact OE2-NE 2.66Å; E342-R346 IonicContact OE2-NH2 2.63Å; E342-R346 PolarHBondContact OE2-NH2 3.23Å
343R94.7Very high96.3Very high141 Ų14152.6 Ų52.653%0.53225%0.254SS..Hα-helixtrans-72.8-42.8179.1-173.2176.369.378.7-2.7113E339 E340E339-R343 WeakPolarHBondContact O-CB 3.33Å; E339-R343 PolarHBondContact O-N 3.08Å; E340-R343 VanDerWaalsContact CD-NH2 3.3Å; E340-R343 PolarHBondContact O-N 2.81Å; E340-R343 IonicContact OE1-CZ 3.88Å; E340-R343 IonicContact OE1-NE 3.51Å; E340-R343 PolarHBondContact OE1-NE 2.57Å; E340-R343 IonicContact OE1-NH2 2.77Å; E340-R343 PolarHBondContact OE1-NH2 3.48Å; E340-R343 VanDerWaalsContact OE1-NH2 3.14Å; E340-R343 IonicContact OE2-CZ 2.79Å; E340-R343 IonicContact OE2-NE 3.61Å; E340-R343 IonicContact OE2-NH2 3.4Å; E340-R343 PolarHBondContact OE2-NH2 2.77Å
344L93.5Very high96.2Very high34 Ų3454.1 Ų54.118%0.17827%0.268CS..Hα-helixtrans-97.6-55.8-170.6-63.6164.9000111.4T24 N327 E340T24-L344 HydrophobicContact CG2-CD1 3.97Å; N327-L344 WeakPolarHBondContact OD1-CB 3.25Å; N327-L344 WeakPolarHBondContact OD1-CD1 3.28Å; E340-L344 HydrophobicContact CB-CD1 4.41Å; E340-L344 WeakPolarHBondContact O-CB 3.18Å; E340-L344 WeakPolarHBondContact O-CG 3.33Å; E340-L344 PolarHBondContact O-N 3.09Å
345W96.3Very high95.9Very high0 Ų057.2 Ų57.20%028%0.277CS..Hα-helixtrans-82.3-41.7-169.9159.278.8000113.7T94 T167 L169 D185 N186 G341 K347 R348 Y349T94-W345 HydrophobicContact CG2-CB 3.82Å; T94-W345 HydrophobicContact CG2-CG 3.94Å; T167-W345 PolarHBondContact O-NE1 2.96Å; L169-W345 HydrophobicContact CB-CD2 3.59Å; L169-W345 HydrophobicContact CB-CE3 3.89Å; L169-W345 HydrophobicContact CB-CG 3.87Å; L169-W345 HydrophobicContact CB-CZ2 4.41Å; L169-W345 HydrophobicContact CB-CZ3 4.4Å; L169-W345 HydrophobicContact CD1-CB 4.4Å; L169-W345 HydrophobicContact CD2-CD2 4.23Å; L169-W345 HydrophobicContact CD2-CE3 3.75Å; L169-W345 HydrophobicContact CD2-CZ3 4.27Å; L169-W345 HydrophobicContact CG-CD2 4.43Å; L169-W345 HydrophobicContact CG-CE3 4.42Å; D185-W345 HydrophobicContact CB-CH2 3.5Å; D185-W345 VanDerWaalsContact CB-CH2 3.5Å; D185-W345 HydrophobicContact CB-CZ2 3.69Å; D185-W345 WeakPolarHBondContact O-CH2 3.47Å; D185-W345 VanDerWaalsContact OD1-CZ2 3.31Å; D185-W345 WeakPolarHBondContact OD1-CZ2 3.48Å; N186-W345 HydrophobicContact CB-CZ3 4.43Å; G341-W345 WeakPolarHBondContact O-CB 3.32Å; G341-W345 PolarHBondContact O-N 2.91Å; W345-K347 PolarHBondContact O-N 2.94Å; W345-R348 WeakPolarHBondContact O-CB 3.31Å; W345-R348 PolarHBondContact O-N 2.72Å; W345-R348 VanDerWaalsContact O-N 3.08Å; W345-Y349 HydrophobicContact CH2-CD1 4.5Å; W345-Y349 HydrophobicContact CZ2-CD1 4.04Å; W345-Y349 HydrophobicContact CZ2-CD2 4.01Å; W345-Y349 AromaticContact CZ2-CG 3.69Å; W345-Y349 HydrophobicContact CZ2-CG 3.69Å; W345-Y349 PolarHBondContact O-N 2.8Å
346R96.6Very high95.6Very high65 Ų6556 Ų5625%0.24527%0.267CS..Hα-helixtrans-55-47.7-175.4-179.567.766.1-160.4-5.5112.9D185 G341 E342 R348 Y349 D350D185-R346 PolarHBondContact O-NH2 2.83Å; G341-R346 PolarHBondContact O-N 2.73Å; E342-R346 WeakPolarHBondContact O-CB 3.42Å; E342-R346 IonicContact OE1-CZ 3.76Å; E342-R346 IonicContact OE1-NE 2.75Å; E342-R346 IonicContact OE1-NH2 3.29Å; E342-R346 PolarHBondContact OE1-NH2 2.67Å; E342-R346 WeakPolarHBondContact OE2-CG 3.44Å; E342-R346 IonicContact OE2-CZ 2.71Å; E342-R346 IonicContact OE2-NE 3.82Å; E342-R346 PolarHBondContact OE2-NE 2.66Å; E342-R346 IonicContact OE2-NH2 2.63Å; E342-R346 PolarHBondContact OE2-NH2 3.23Å; R346-R348 VanDerWaalsContact C-N 3.27Å; R346-R348 PolarHBondContact O-N 2.73Å; R346-Y349 PolarHBondContact O-N 2.96Å; R346-D350 WeakPolarHBondContact CD-OD1 3.37Å; R346-D350 WeakPolarHBondContact CD-OD2 3.44Å; R346-D350 WeakPolarHBondContact CG-OD2 3.43Å; R346-D350 WeakPolarHBondContact O-CB 3.31Å; R346-D350 VanDerWaalsContact O-CG 3.29Å; R346-D350 PolarHBondContact O-N 2.95Å
347K91.7Very high95.4Very high121 Ų12161.8 Ų61.853%0.52630%0.295SS..Hα-helixtrans-54.1-42.8178.1178.3-159.7165.5-1520112D56 W345 A351D56-K347 IonicContact OD2-NZ 2.76Å; W345-K347 PolarHBondContact O-N 2.94Å; K347-A351 WeakPolarHBondContact O-CB 3.37Å; K347-A351 PolarHBondContact O-N 3.38Å
348R95.1Very high95.1Very high6 Ų664.4 Ų64.42%0.02331%0.313CS..Hα-helixtrans-70.6-50.5179.6-179.2-178.5-177157.41.5110.6V55 D60 T167 D326 W345 R346 D350 A351 E352V55-R348 HydrophobicContact CG2-CG 4.3Å; D60-R348 PolarHBondContact O-NH2 2.64Å; D60-R348 WeakPolarHBondContact OD1-CD 3.46Å; D60-R348 WeakPolarHBondContact OD1-CG 3.14Å; D60-R348 IonicContact OD1-CZ 2.77Å; D60-R348 IonicContact OD1-NE 2.61Å; D60-R348 PolarHBondContact OD1-NE 2.92Å; D60-R348 IonicContact OD1-NH1 3.11Å; T167-R348 WeakPolarHBondContact OG1-CD 3.47Å; T167-R348 PolarHBondContact OG1-NE 2.61Å; D326-R348 IonicContact OD2-CZ 3.25Å; D326-R348 IonicContact OD2-NH1 2.74Å; D326-R348 PolarHBondContact OD2-NH1 2.84Å; W345-R348 WeakPolarHBondContact O-CB 3.31Å; W345-R348 PolarHBondContact O-N 2.72Å; W345-R348 VanDerWaalsContact O-N 3.08Å; R346-R348 VanDerWaalsContact C-N 3.27Å; R346-R348 PolarHBondContact O-N 2.73Å; R348-D350 PolarHBondContact O-N 3.1Å; R348-A351 PolarHBondContact O-N 2.78Å; R348-E352 IonicContact NE-OE1 2.75Å; R348-E352 VanDerWaalsContact O-CG 3.3Å; R348-E352 WeakPolarHBondContact O-CG 3.45Å; R348-E352 PolarHBondContact O-N 3.25Å
349Y97.4Very high94.7Very high46 Ų4661.7 Ų61.718%0.1831%0.308CS..Hα-helixtrans-57.8-49178.7-179.9-101.3000112.8K166 T167 H168 W345 R346 A351 E352 V353K166-Y349 HydrophobicContact CB-CD2 4.17Å; K166-Y349 HydrophobicContact CB-CE2 4.09Å; K166-Y349 HydrophobicContact CD-CD2 4.38Å; K166-Y349 HydrophobicContact CD-CE2 3.86Å; T167-Y349 VanDerWaalsContact O-CD2 3.3Å; T167-Y349 WeakPolarHBondContact O-CD2 3.49Å; H168-Y349 AromaticContact CE1-CE2 3.57Å; W345-Y349 HydrophobicContact CH2-CD1 4.5Å; W345-Y349 HydrophobicContact CZ2-CD1 4.04Å; W345-Y349 HydrophobicContact CZ2-CD2 4.01Å; W345-Y349 AromaticContact CZ2-CG 3.69Å; W345-Y349 HydrophobicContact CZ2-CG 3.69Å; W345-Y349 PolarHBondContact O-N 2.8Å; R346-Y349 PolarHBondContact O-N 2.96Å; Y349-A351 VanDerWaalsContact C-N 3.27Å; Y349-A351 PolarHBondContact O-N 2.75Å; Y349-E352 PolarHBondContact O-N 2.9Å; Y349-E352 VanDerWaalsContact O-N 3.14Å; Y349-V353 HydrophobicContact CD1-CG2 4.13Å; Y349-V353 HydrophobicContact CD2-CG2 4.48Å; Y349-V353 HydrophobicContact CE1-CG2 3.7Å; Y349-V353 HydrophobicContact CE2-CG2 4.09Å; Y349-V353 WeakPolarHBondContact O-CG2 3.35Å; Y349-V353 PolarHBondContact O-N 2.98Å
350D97.2Very high94.3Very high83 Ų8358.4 Ų58.444%0.44430%0.303SS..Hα-helixtrans-63.8-34.2-178.1-67.5-10.6000111.7R346 R348 A354R346-D350 WeakPolarHBondContact CD-OD1 3.37Å; R346-D350 WeakPolarHBondContact CD-OD2 3.44Å; R346-D350 WeakPolarHBondContact CG-OD2 3.43Å; R346-D350 WeakPolarHBondContact O-CB 3.31Å; R346-D350 VanDerWaalsContact O-CG 3.29Å; R346-D350 PolarHBondContact O-N 2.95Å; R348-D350 PolarHBondContact O-N 3.1Å; D350-A354 WeakPolarHBondContact O-CB 3.41Å; D350-A354 PolarHBondContact O-N 3.47Å
351A96.2Very high94Very high36 Ų3662.4 Ų62.430%0.29832%0.32SS..Hα-helixtrans-74.1-34.6174.300000113.1V55 K347 R348 Y349 A354 K355V55-A351 HydrophobicContact CB-CB 4.36Å; V55-A351 HydrophobicContact CG1-CB 3.56Å; V55-A351 HydrophobicContact CG2-CB 3.79Å; K347-A351 WeakPolarHBondContact O-CB 3.37Å; K347-A351 PolarHBondContact O-N 3.38Å; R348-A351 PolarHBondContact O-N 2.78Å; Y349-A351 VanDerWaalsContact C-N 3.27Å; Y349-A351 PolarHBondContact O-N 2.75Å; A351-A354 PolarHBondContact O-N 3.07Å; A351-K355 WeakPolarHBondContact O-CB 3.23Å; A351-K355 PolarHBondContact O-N 2.79Å
352E96.2Very high93.7Very high15 Ų1566.5 Ų66.57%0.0734%0.342CS..Hα-helixtrans-67.1-41.9172.8-69.8172.1156.500111.3V55 K96 K166 T167 R348 Y349 K355 E356V55-E352 HydrophobicContact CG2-CG 3.75Å; K96-E352 VanDerWaalsContact CE-OE1 3.25Å; K96-E352 WeakPolarHBondContact CE-OE1 3.36Å; K96-E352 IonicContact NZ-OE1 2.67Å; K96-E352 PolarHBondContact NZ-OE1 3.41Å; K166-E352 HydrophobicContact CG-CB 4.05Å; T167-E352 VanDerWaalsContact CB-OE2 3.3Å; T167-E352 WeakPolarHBondContact CB-OE2 3.49Å; T167-E352 PolarHBondContact N-OE2 3.44Å; T167-E352 VanDerWaalsContact OG1-CD 3.27Å; T167-E352 PolarHBondContact OG1-OE1 3.5Å; T167-E352 PolarHBondContact OG1-OE2 3.2Å; R348-E352 IonicContact NE-OE1 2.75Å; R348-E352 VanDerWaalsContact O-CG 3.3Å; R348-E352 WeakPolarHBondContact O-CG 3.45Å; R348-E352 PolarHBondContact O-N 3.25Å; Y349-E352 PolarHBondContact O-N 2.9Å; Y349-E352 VanDerWaalsContact O-N 3.14Å; E352-K355 PolarHBondContact O-N 2.8Å; E352-E356 WeakPolarHBondContact O-CB 3.43Å; E352-E356 PolarHBondContact O-N 2.78Å
353V96.3Very high93.4Very high29 Ų2968.1 Ų68.118%0.17635%0.353CS..Hα-helixtrans-60.7-44.8171.4171.30000111.3K166 Y349 K355 E356 Q357K166-V353 HydrophobicContact CD-CG2 3.55Å; Y349-V353 HydrophobicContact CD1-CG2 4.13Å; Y349-V353 HydrophobicContact CD2-CG2 4.48Å; Y349-V353 HydrophobicContact CE1-CG2 3.7Å; Y349-V353 HydrophobicContact CE2-CG2 4.09Å; Y349-V353 WeakPolarHBondContact O-CG2 3.35Å; Y349-V353 PolarHBondContact O-N 2.98Å; V353-K355 VanDerWaalsContact C-N 3.32Å; V353-K355 PolarHBondContact O-N 2.64Å; V353-E356 PolarHBondContact O-N 3.48Å; V353-Q357 HydrophobicContact CG1-CG 4.5Å; V353-Q357 VanDerWaalsContact CG1-NE2 3.31Å; V353-Q357 WeakPolarHBondContact O-CB 3.4Å; V353-Q357 VanDerWaalsContact O-CG 3.31Å; V353-Q357 WeakPolarHBondContact O-CG 3.42Å; V353-Q357 PolarHBondContact O-N 3.36Å
354A95.5Very high93.1Very high55 Ų5566.9 Ų66.946%0.45535%0.351SS..Hα-helixtrans-62-39.4177.500000112.2D350 A351 Q357 S358D350-A354 WeakPolarHBondContact O-CB 3.41Å; D350-A354 PolarHBondContact O-N 3.47Å; A351-A354 PolarHBondContact O-N 3.07Å; A354-Q357 PolarHBondContact O-N 3.05Å; A354-S358 PolarHBondContact O-N 3.13Å; A354-S358 PolarHBondContact O-OG 3.4Å
355K92.4Very high92.9Very high110 Ų11070 Ų7048%0.47837%0.365SS..Hα-helixtrans-66.2-44.8176.1-174.3178.9179.5-179.60112.2S53 A351 E352 V353 Q357 S358 S359S53-K355 PolarHBondContact OG-NZ 3.24Å; A351-K355 WeakPolarHBondContact O-CB 3.23Å; A351-K355 PolarHBondContact O-N 2.79Å; E352-K355 PolarHBondContact O-N 2.8Å; V353-K355 VanDerWaalsContact C-N 3.32Å; V353-K355 PolarHBondContact O-N 2.64Å; K355-Q357 VanDerWaalsContact C-N 3.32Å; K355-Q357 PolarHBondContact O-N 3.33Å; K355-S358 WeakPolarHBondContact CA-OG 3.29Å; K355-S358 PolarHBondContact O-N 3.18Å; K355-S358 PolarHBondContact O-OG 2.96Å; K355-S359 PolarHBondContact O-N 3.18Å; K355-S359 PolarHBondContact O-OG 2.91Å
356E91Very high92.4Very high90 Ų9076.3 Ų76.342%0.42139%0.394SS..Hα-helixtrans-60-41.7176.3-177175.4-116.100111.3K166 E352 V353 S359 A360K166-E356 WeakPolarHBondContact CE-OE2 3.47Å; K166-E356 VanDerWaalsContact NZ-CD 3.26Å; K166-E356 IonicContact NZ-OE1 3.54Å; K166-E356 PolarHBondContact NZ-OE1 2.87Å; K166-E356 IonicContact NZ-OE2 2.72Å; K166-E356 PolarHBondContact NZ-OE2 3.39Å; E352-E356 WeakPolarHBondContact O-CB 3.43Å; E352-E356 PolarHBondContact O-N 2.78Å; V353-E356 PolarHBondContact O-N 3.48Å; E356-S359 PolarHBondContact O-OG 3.09Å; E356-S359 VanDerWaalsContact O-OG 3.1Å; E356-A360 VanDerWaalsContact O-CB 3.31Å; E356-A360 WeakPolarHBondContact O-CB 3.34Å; E356-A360 PolarHBondContact O-N 2.99Å
357Q92.8Very high92Very high131 Ų13176.2 Ų76.261%0.61241%0.407SS*.Hα-helixtrans-68.7-36.4175.1-71.3177.416.200113.2V353 A354 K355 K361V353-Q357 HydrophobicContact CG1-CG 4.5Å; V353-Q357 VanDerWaalsContact CG1-NE2 3.31Å; V353-Q357 WeakPolarHBondContact O-CB 3.4Å; V353-Q357 VanDerWaalsContact O-CG 3.31Å; V353-Q357 WeakPolarHBondContact O-CG 3.42Å; V353-Q357 PolarHBondContact O-N 3.36Å; A354-Q357 PolarHBondContact O-N 3.05Å; K355-Q357 VanDerWaalsContact C-N 3.32Å; K355-Q357 PolarHBondContact O-N 3.33Å; Q357-K361 PolarHBondContact O-N 2.77Å
358S91.5Very high91.9Very high56 Ų5675.3 Ų75.339%0.39241%0.405SS..Hα-helixtrans-67.9-47.3175.2570000111.8A354 K355 A360 K361 D362A354-S358 PolarHBondContact O-N 3.13Å; A354-S358 PolarHBondContact O-OG 3.4Å; K355-S358 WeakPolarHBondContact CA-OG 3.29Å; K355-S358 PolarHBondContact O-N 3.18Å; K355-S358 PolarHBondContact O-OG 2.96Å; S358-A360 PolarHBondContact O-N 2.95Å; S358-K361 WeakPolarHBondContact O-CB 3.39Å; S358-K361 PolarHBondContact O-N 2.65Å; S358-D362 VanDerWaalsContact O-CG 3.24Å; S358-D362 PolarHBondContact O-N 2.84Å
359S88.7Confident91.4Very high53 Ų5380.1 Ų80.137%0.37143%0.427SS..Hα-helixtrans-61.9-42.6177.850.20000111.9K355 E356 K361 D362 D363K355-S359 PolarHBondContact O-N 3.18Å; K355-S359 PolarHBondContact O-OG 2.91Å; E356-S359 PolarHBondContact O-OG 3.09Å; E356-S359 VanDerWaalsContact O-OG 3.1Å; S359-K361 PolarHBondContact O-N 3.21Å; S359-D362 PolarHBondContact O-N 2.83Å; S359-D362 VanDerWaalsContact O-N 3.16Å; S359-D363 VanDerWaalsContact O-CB 3.3Å; S359-D363 WeakPolarHBondContact O-CB 3.24Å; S359-D363 PolarHBondContact O-N 2.77Å
360A88.9Confident90.7Very high62 Ų6280.3 Ų80.351%0.51243%0.433SS..Hα-helixtrans-65.6-19.1177.300000114E356 S358 K364E356-A360 VanDerWaalsContact O-CB 3.31Å; E356-A360 WeakPolarHBondContact O-CB 3.34Å; E356-A360 PolarHBondContact O-N 2.99Å; S358-A360 PolarHBondContact O-N 2.95Å; A360-K364 WeakPolarHBondContact O-CB 3.49Å
361K90Very high90.2Very high101 Ų10182.9 Ų82.944%0.43944%0.441SS..Hα-helixtrans-83.8-45.8170.8-179.2-172.5161.4-67.50111Q357 S358 S359 K364 E365Q357-K361 PolarHBondContact O-N 2.77Å; S358-K361 WeakPolarHBondContact O-CB 3.39Å; S358-K361 PolarHBondContact O-N 2.65Å; S359-K361 PolarHBondContact O-N 3.21Å; K361-K364 WeakPolarHBondContact O-CB 3.4Å; K361-K364 PolarHBondContact O-N 2.9Å; K361-K364 VanDerWaalsContact O-N 3.16Å; K361-E365 WeakPolarHBondContact CE-OE1 3.04Å; K361-E365 IonicContact NZ-OE1 3.14Å; K361-E365 PolarHBondContact NZ-OE1 2.92Å; K361-E365 IonicContact NZ-OE2 3.51Å; K361-E365 PolarHBondContact NZ-OE2 3.23Å; K361-E365 PolarHBondContact O-N 3.4Å
362D89.9Confident89.4Confident89 Ų8987.6 Ų87.648%0.47646%0.456SS..Hα-helixtrans-66.4-42.9-178.4-60.9-18.2000110.9S358 S359 K364 E365 E366S358-D362 VanDerWaalsContact O-CG 3.24Å; S358-D362 PolarHBondContact O-N 2.84Å; S359-D362 PolarHBondContact O-N 2.83Å; S359-D362 VanDerWaalsContact O-N 3.16Å; D362-K364 PolarHBondContact O-N 2.92Å; D362-E365 PolarHBondContact O-N 3.23Å; D362-E365 VanDerWaalsContact O-N 3.17Å; D362-E366 PolarHBondContact O-N 3.4Å
363D89.2Confident88.7Confident108 Ų10893.2 Ų93.258%0.57848%0.477SS*.Hα-helixtrans-54.9-37.2171-70.6-25.7000112S359 A367S359-D363 VanDerWaalsContact O-CB 3.3Å; S359-D363 WeakPolarHBondContact O-CB 3.24Å; S359-D363 PolarHBondContact O-N 2.77Å; D363-A367 VanDerWaalsContact O-CB 3.23Å; D363-A367 WeakPolarHBondContact O-CB 3.5Å; D363-A367 PolarHBondContact O-N 2.81Å
364K89.2Confident87.9Confident115 Ų11599.9 Ų99.950%0.550%0.504SS..Hα-helixtrans-76.5-38.4179.7-177.7-176.2173-59.60111.7A360 K361 D362 A367 E368A360-K364 WeakPolarHBondContact O-CB 3.49Å; K361-K364 WeakPolarHBondContact O-CB 3.4Å; K361-K364 PolarHBondContact O-N 2.9Å; K361-K364 VanDerWaalsContact O-N 3.16Å; D362-K364 PolarHBondContact O-N 2.92Å; K364-A367 PolarHBondContact O-N 2.71Å; K364-E368 WeakPolarHBondContact CE-OE1 3.47Å; K364-E368 VanDerWaalsContact NZ-CD 3.29Å; K364-E368 IonicContact NZ-OE1 3.82Å; K364-E368 PolarHBondContact NZ-OE1 2.92Å; K364-E368 IonicContact NZ-OE2 2.78Å; K364-E368 PolarHBondContact NZ-OE2 3.13Å; K364-E368 WeakPolarHBondContact O-CB 3.4Å; K364-E368 WeakPolarHBondContact O-CG 3.39Å; K364-E368 PolarHBondContact O-N 3.36Å
365E89.2Confident87Confident99 Ų99104.4 Ų104.446%0.46352%0.516SS..Hα-helixtrans-70.5-38.2175.4-75.7174.4-168.800111.2K361 D362 E368 E369K361-E365 WeakPolarHBondContact CE-OE1 3.04Å; K361-E365 IonicContact NZ-OE1 3.14Å; K361-E365 PolarHBondContact NZ-OE1 2.92Å; K361-E365 IonicContact NZ-OE2 3.51Å; K361-E365 PolarHBondContact NZ-OE2 3.23Å; K361-E365 PolarHBondContact O-N 3.4Å; D362-E365 PolarHBondContact O-N 3.23Å; D362-E365 VanDerWaalsContact O-N 3.17Å; E365-E368 PolarHBondContact O-N 3.29Å; E365-E369 PolarHBondContact O-N 2.92Å
366E85Confident85.2Confident133 Ų133105 Ų10562%0.62152%0.523SS*.Hα-helixtrans-65.8-38.4170.3-174.5176.7173.900111.8D362 E368 T370D362-E366 PolarHBondContact O-N 3.4Å; E366-E368 VanDerWaalsContact C-N 3.29Å; E366-E368 PolarHBondContact O-N 3.37Å; E366-T370 WeakPolarHBondContact O-CA 3.18Å; E366-T370 WeakPolarHBondContact O-CB 3.41Å; E366-T370 PolarHBondContact O-N 2.92Å; E366-T370 PolarHBondContact O-OG1 3.37Å
367A88.7Confident83.2Confident62 Ų62107 Ų10751%0.51254%0.544SS..Hα-helixtrans-64.7-32.8174.300000112.7D363 K364 K371D363-A367 VanDerWaalsContact O-CB 3.23Å; D363-A367 WeakPolarHBondContact O-CB 3.5Å; D363-A367 PolarHBondContact O-N 2.81Å; K364-A367 PolarHBondContact O-N 2.71Å; A367-K371 WeakPolarHBondContact O-CB 2.93Å; A367-K371 PolarHBondContact O-N 3.42Å
368E89.5Confident80.9Confident103 Ų103109.9 Ų109.948%0.48155%0.55SS.*Hα-helixtrans-77-45.6175.6-76.7171.3-167.800112.1K364 E365 E366 T370 K371 E372K364-E368 WeakPolarHBondContact CE-OE1 3.47Å; K364-E368 VanDerWaalsContact NZ-CD 3.29Å; K364-E368 IonicContact NZ-OE1 3.82Å; K364-E368 PolarHBondContact NZ-OE1 2.92Å; K364-E368 IonicContact NZ-OE2 2.78Å; K364-E368 PolarHBondContact NZ-OE2 3.13Å; K364-E368 WeakPolarHBondContact O-CB 3.4Å; K364-E368 WeakPolarHBondContact O-CG 3.39Å; K364-E368 PolarHBondContact O-N 3.36Å; E365-E368 PolarHBondContact O-N 3.29Å; E366-E368 VanDerWaalsContact C-N 3.29Å; E366-E368 PolarHBondContact O-N 3.37Å; E368-T370 PolarHBondContact O-N 3.21Å; E368-K371 WeakPolarHBondContact O-CB 3.01Å; E368-K371 PolarHBondContact O-N 3.12Å; E368-E372 PolarHBondContact O-N 2.87Å
369E83.8Confident77.9Confident106 Ų106112.8 Ų112.850%0.49556%0.562SS.*Hα-helixtrans-63.8-41.4172.4-163.3-154.5134.900111.3E365 K371 E372 R373E365-E369 PolarHBondContact O-N 2.92Å; E369-K371 PolarHBondContact O-N 3.41Å; E369-E372 PolarHBondContact O-N 2.95Å; E369-E372 VanDerWaalsContact O-N 3.17Å; E369-R373 VanDerWaalsContact O-CB 3.22Å; E369-R373 WeakPolarHBondContact O-CB 3.2Å; E369-R373 PolarHBondContact O-N 2.63Å; E369-R373 IonicContact OE1-CZ 3.84Å; E369-R373 IonicContact OE1-NE 3.44Å; E369-R373 PolarHBondContact OE1-NE 2.7Å; E369-R373 IonicContact OE1-NH2 3.8Å; E369-R373 PolarHBondContact OE1-NH2 3.43Å
370T84.3Confident74.9Confident50 Ų50113.5 Ų113.531%0.30757%0.571SS.*Hα-helixtrans-61.6-28.9177-69.50000112.1E366 E368 K374E366-T370 WeakPolarHBondContact O-CA 3.18Å; E366-T370 WeakPolarHBondContact O-CB 3.41Å; E366-T370 PolarHBondContact O-N 2.92Å; E366-T370 PolarHBondContact O-OG1 3.37Å; E368-T370 PolarHBondContact O-N 3.21Å; T370-K374 HydrophobicContact CG2-CD 4.44Å; T370-K374 VanDerWaalsContact O-CD 3.28Å; T370-K374 WeakPolarHBondContact O-CD 3.46Å; T370-K374 VanDerWaalsContact O-CG 3.24Å; T370-K374 WeakPolarHBondContact O-CG 3.41Å; T370-K374 PolarHBondContact O-N 3.1Å
371K85.5Confident72Confident138 Ų138118.8 Ų118.860%0.658%0.582SS**Hα-helixtrans-74.4-49.6172.9-173.8-173.6172.2-1640110.8A367 E368 E369 R373 K374A367-K371 WeakPolarHBondContact O-CB 2.93Å; A367-K371 PolarHBondContact O-N 3.42Å; E368-K371 WeakPolarHBondContact O-CB 3.01Å; E368-K371 PolarHBondContact O-N 3.12Å; E369-K371 PolarHBondContact O-N 3.41Å; K371-R373 PolarHBondContact O-N 3.26Å; K371-K374 WeakPolarHBondContact O-CB 3.49Å; K371-K374 PolarHBondContact O-N 2.89Å
372E80.7Confident69.2Low134 Ų134119.2 Ų119.263%0.62660%0.604SS**Hα-helixtrans-63.5-41.4179.4-171.4170-157.500112.6E368 E369 K374 E375E368-E372 PolarHBondContact O-N 2.87Å; E369-E372 PolarHBondContact O-N 2.95Å; E369-E372 VanDerWaalsContact O-N 3.17Å; E372-K374 VanDerWaalsContact C-N 3.26Å; E372-K374 PolarHBondContact O-N 2.97Å; E372-E375 WeakPolarHBondContact O-CA 3.32Å; E372-E375 WeakPolarHBondContact O-CB 3.35Å; E372-E375 PolarHBondContact O-N 3.11Å
373R81Confident66.5Low134 Ų134120.3 Ų120.351%0.50662%0.619SS.*Hα-helixtrans-61.1-30.9174.6179.4179.1-72.2-99.82.1113E369 K371 E375 L376E369-R373 VanDerWaalsContact O-CB 3.22Å; E369-R373 WeakPolarHBondContact O-CB 3.2Å; E369-R373 PolarHBondContact O-N 2.63Å; E369-R373 IonicContact OE1-CZ 3.84Å; E369-R373 IonicContact OE1-NE 3.44Å; E369-R373 PolarHBondContact OE1-NE 2.7Å; E369-R373 IonicContact OE1-NH2 3.8Å; E369-R373 PolarHBondContact OE1-NH2 3.43Å; K371-R373 PolarHBondContact O-N 3.26Å; R373-E375 PolarHBondContact O-N 3.06Å; R373-L376 PolarHBondContact O-N 3.14Å
374K80.2Confident64Low169 Ų169122.2 Ų122.274%0.73563%0.629SS**THydrogen-bonded Turntrans-72.1-6.3174.2-76.5169.1-173.21660113.1T370 K371 E372T370-K374 HydrophobicContact CG2-CD 4.44Å; T370-K374 VanDerWaalsContact O-CD 3.28Å; T370-K374 WeakPolarHBondContact O-CD 3.46Å; T370-K374 VanDerWaalsContact O-CG 3.24Å; T370-K374 WeakPolarHBondContact O-CG 3.41Å; T370-K374 PolarHBondContact O-N 3.1Å; K371-K374 WeakPolarHBondContact O-CB 3.49Å; K371-K374 PolarHBondContact O-N 2.89Å; E372-K374 VanDerWaalsContact C-N 3.26Å; E372-K374 PolarHBondContact O-N 2.97Å
375E75.7Confident62Low150 Ų150125.4 Ų125.470%0.70165%0.646SS**THydrogen-bonded Turntrans-10010.7174.1-57.4179.3-166.700111.9E372 R373E372-E375 WeakPolarHBondContact O-CA 3.32Å; E372-E375 WeakPolarHBondContact O-CB 3.35Å; E372-E375 PolarHBondContact O-N 3.11Å; R373-E375 PolarHBondContact O-N 3.06Å
376L54.1Low60.5Low122 Ų122126 Ų12664%0.63966%0.658SS**SBendtrans-134.3165.3-175.1-59.8176.2000116.3R373R373-L376 PolarHBondContact O-N 3.14Å
377P49.2Very low58.9Low132 Ų132126 Ų12686%0.85767%0.673SS**  trans-96.2156.4174.8-4.626.9000116.8
378Y44.7Very low57.1Low191 Ų191127 Ų12775%0.74969%0.69SS**  trans-150160.8-156166.6-87.1000120.7
379D28.6Very low55.6Low118 Ų118130.2 Ų130.263%0.63171%0.71SS**  trans-166.5162.6172.3-175.349.4000118K381D379-K381 IonicContact OD1-NZ 3.62Å; D379-K381 PolarHBondContact OD1-NZ 2.86Å; D379-K381 IonicContact OD2-NZ 2.77Å; D379-K381 PolarHBondContact OD2-NZ 3.15Å
380A26.3Very low54.1Low67 Ų67133 Ų13355%0.55472%0.723SS**  trans-168.1162.8174.800000119.9
381K26.7Very low52.3Low173 Ų173137.1 Ų137.175%0.75274%0.743SS**  trans-156.7176.7178.5-76.4101.5-152176.30118.1D379D379-K381 IonicContact OD1-NZ 3.62Å; D379-K381 PolarHBondContact OD1-NZ 2.86Å; D379-K381 IonicContact OD2-NZ 2.77Å; D379-K381 PolarHBondContact OD2-NZ 3.15Å
382A32.3Very low50.3Low110 Ų110139 Ų13991%0.90975%0.754SS**  trans-154.8-175.1-173.200000119.2
383S33.1Very low48.3Very low113 Ų113144 Ų14479%0.7978%0.784SS**  trans-153.9-158.4-168.668.20000121.3
384D35.3Very low46.7Very low147 Ų147144.5 Ų144.579%0.78680%0.798SS**  trans-139-176.8-150.515.6-121.1000116.9
385E47.6Very low44.9Very low183 Ų183143.2 Ų143.286%0.85580%0.801SS**  cis-168.9176.9-7.6-98.6-80.795.800114.4
386P58.4Low43.2Very low111 Ų111142.8 Ų142.872%0.72181%0.807SS**  trans-127.9-171.8-163.746.4-37.3000123.6
387S51.6Low42.6Very low133 Ų133144.1 Ų144.193%0.9382%0.816SS**  trans-162.9177.1-177.362.80000120.3
388G50.3Low42.1Very low84 Ų84144.8 Ų144.887%0.86681%0.814SS**  trans-172.3173.617800000122.8
389D57.6Low42Very low169 Ų169141.7 Ų141.790%0.90482%0.818SS**  trans-137165.5-155.7-133.3-23.4000118.7
390H52.5Low42.9Very low165 Ų165143.4 Ų143.476%0.76483%0.832SS**  trans-168.9139.6173.5-117.5-63.3000119.5
391D47.1Very low44.2Very low136 Ų136149.3 Ų149.373%0.72785%0.853SS**  trans69.9148.5145.4-703.4000129.7
392E42.8Very low45.7Very low177 Ų177147.3 Ų147.383%0.82786%0.861SS**  trans58.4101.7159.8-75-168.1-173.200123.6
393L39.4Very low46.9Very low240 Ų240150.7 Ų150.7100%1.25786%0.857SS**  177.50100.6-98.3173.2000114.2

Retrieved 393 of 393 residues in 221.8 ms (Link to these results)

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