A0A077Z454_TRITR Loading...

CBM 14 domain containing protein

AlphaFold DB , UniProt , Accession A0A077Z454, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 299 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
1M55Low65.5Low74 Ų7484.6 Ų84.637%0.36547%0.469SS..  0151.10-69.6162.2-168.900111.2I38 I62 E65M1-I38 HydrophobicContact CB-CB 4.49Å; M1-I38 HydrophobicContact CB-CG2 4.15Å; M1-I38 HydrophobicContact SD-CB 4.18Å; M1-I38 HydrophobicContact SD-CD1 3.74Å; M1-I38 HydrophobicContact SD-CG2 3.94Å; M1-I62 HydrophobicContact CE-CB 3.95Å; M1-I62 HydrophobicContact CE-CG1 3.8Å; M1-I62 HydrophobicContact CE-CG2 3.8Å; M1-E65 HydrophobicContact CE-CB 3.96Å; M1-E65 VanDerWaalsContact CE-OE2 3.26Å; M1-E65 WeakPolarHBondContact CE-OE2 3.35Å; M1-E65 WeakPolarHBondContact CG-OE2 3.09Å
2Q62.2Low66.5Low152 Ų15284.3 Ų84.371%0.7147%0.465SS*.  trans-86.5131.3167.7-85.2178.36.400109.1W39Q2-W39 PolarHBondContact O-N 3.22Å
3E64.4Low67.7Low107 Ų10787.3 Ų87.350%0.547%0.47SS..EExtended strand (participates in β ladder)trans-69149.7173.1-66.6178-161.100110.7N36 G37E3-N36 HydrophobicContact CB-CB 4.21Å; E3-N36 HydrophobicContact CG-CB 4.44Å; E3-N36 PolarHBondContact OE2-ND2 3.31Å; E3-G37 WeakPolarHBondContact CA-O 3.35Å
4C66Low68.7Low6 Ų687.6 Ų87.64%0.04147%0.47CS..EExtended strand (participates in β ladder)trans-144.3155.8178.5640000110.6D9 C22 G37 I38 W39C4-D9 WeakPolarHBondContact CA-OD2 3.37Å; C4-D9 HydrophobicContact CB-CB 4.46Å; C4-D9 WeakPolarHBondContact CB-OD2 3.25Å; C4-C22 VanDerWaalsContact C-SG 3.59Å; C4-C22 HydrophobicContact CB-CB 3.74Å; C4-C22 WeakPolarHBondContact CB-SG 3.34Å; C4-C22 WeakPolarHBondContact SG-CA 3.36Å; C4-C22 WeakPolarHBondContact SG-CB 3.08Å; C4-C22 CovalentContact SG-SG 2.01Å; C4-C22 PolarHBondContact SG-SG 2.74Å; C4-G37 PolarHBondContact N-O 2.92Å; C4-G37 WeakPolarHBondContact O-CA 3.1Å; C4-G37 PolarHBondContact O-N 2.89Å; C4-G37 PolarHBondContact SG-O 3.36Å; C4-G37 VanDerWaalsContact SG-O 3.39Å; C4-I38 PolarHBondContact SG-N 2.79Å; C4-I38 VanDerWaalsContact SG-N 3.45Å; C4-W39 HydrophobicContact CB-CD2 3.95Å; C4-W39 VanDerWaalsContact CB-CE2 3.44Å; C4-W39 HydrophobicContact CB-CG 4.09Å; C4-W39 HydrophobicContact CB-CZ2 3.91Å; C4-W39 VanDerWaalsContact CB-NE1 3.27Å
5D69.6Low69.6Low58 Ų5886.6 Ų86.631%0.3147%0.465SS..  trans-95.8104.3176.2-173.7-21.6000108.9G7 K8 D9D5-G7 PolarHBondContact O-N 2.69Å; D5-G7 PolarHBondContact OD1-N 2.97Å; D5-K8 HydrophobicContact CB-CB 4.12Å; D5-K8 HydrophobicContact CB-CG 4.42Å; D5-K8 PolarHBondContact O-N 3.19Å; D5-K8 WeakPolarHBondContact OD2-CD 3.37Å; D5-K8 WeakPolarHBondContact OD2-CE 3.26Å; D5-K8 WeakPolarHBondContact OD2-CG 3.42Å; D5-K8 IonicContact OD2-NZ 2.69Å; D5-K8 PolarHBondContact OD2-NZ 3.14Å; D5-D9 PolarHBondContact N-OD2 2.87Å; D5-D9 WeakPolarHBondContact O-CB 3.14Å; D5-D9 PolarHBondContact O-N 2.93Å
6V61Low70.2Confident67 Ų6785 Ų8541%0.40647%0.467SS..THydrogen-bonded Turntrans-56.3-23.4-177.6-173.10000112.3R24V6-R24 HydrophobicContact CG1-CB 4.46Å; V6-R24 HydrophobicContact CG2-CB 4.01Å; V6-R24 HydrophobicContact CG2-CG 4.47Å
7G62.8Low70.7Confident73 Ų7383.1 Ų83.175%0.75346%0.459SS*.THydrogen-bonded Turntrans-87.3-17.917800000114.9D5D5-G7 PolarHBondContact O-N 2.69Å; D5-G7 PolarHBondContact OD1-N 2.97Å
8K67.3Low71.3Confident167 Ų16779.1 Ų79.173%0.72644%0.437SS*.THydrogen-bonded Turntrans-117.7-31.3-175.2-62.1-172.3-170.1115.30113.6D5D5-K8 HydrophobicContact CB-CB 4.12Å; D5-K8 HydrophobicContact CB-CG 4.42Å; D5-K8 PolarHBondContact O-N 3.19Å; D5-K8 WeakPolarHBondContact OD2-CD 3.37Å; D5-K8 WeakPolarHBondContact OD2-CE 3.26Å; D5-K8 WeakPolarHBondContact OD2-CG 3.42Å; D5-K8 IonicContact OD2-NZ 2.69Å; D5-K8 PolarHBondContact OD2-NZ 3.14Å
9D66.5Low71.5Confident68 Ų6875.4 Ų75.436%0.36442%0.416SS..PPolyproline II helixtrans-87.7122.2-172.3-72.1-31.6000111.2C4 D5 C22 W39C4-D9 WeakPolarHBondContact CA-OD2 3.37Å; C4-D9 HydrophobicContact CB-CB 4.46Å; C4-D9 WeakPolarHBondContact CB-OD2 3.25Å; D5-D9 PolarHBondContact N-OD2 2.87Å; D5-D9 WeakPolarHBondContact O-CB 3.14Å; D5-D9 PolarHBondContact O-N 2.93Å; D9-C22 HydrophobicContact CB-CB 4.12Å; D9-W39 HydrophobicContact CB-CH2 3.66Å; D9-W39 HydrophobicContact CB-CZ2 3.6Å
10S69.9Low71.7Confident89 Ų8973.8 Ų73.862%0.62241%0.406SS*.PPolyproline II helixtrans-93.3165.9178.962.80000111.9L12 W39S10-L12 PolarHBondContact O-N 3.43Å; S10-L12 VanDerWaalsContact O-N 3.16Å; S10-W39 WeakPolarHBondContact O-CH2 3.35Å
11I75.4Confident71.7Confident70 Ų7071.4 Ų71.436%0.35939%0.393SS..PPolyproline II helixtrans-60.2119179.9-47.8-171.9000110Y19 L20 L21 F50I11-Y19 HydrophobicContact CG2-CD1 3.84Å; I11-Y19 HydrophobicContact CG2-CG 4.34Å; I11-L20 WeakPolarHBondContact CA-O 3.37Å; I11-L21 HydrophobicContact CD1-CD1 3.97Å; I11-L21 HydrophobicContact CG1-CD1 3.7Å; I11-F50 HydrophobicContact CD1-CD1 3.68Å; I11-F50 HydrophobicContact CD1-CE1 4.11Å; I11-F50 HydrophobicContact CD1-CG 4.17Å; I11-F50 HydrophobicContact CG2-CG 4.39Å
12L77.9Confident72.4Confident81 Ų8168.4 Ų68.442%0.42438%0.379SS..EExtended strand (participates in β ladder)trans-91.8119.7178.5-59.4172.4000109.9S10 I14 Y19 L20 W39S10-L12 PolarHBondContact O-N 3.43Å; S10-L12 VanDerWaalsContact O-N 3.16Å; L12-I14 PolarHBondContact O-N 2.73Å; L12-Y19 CarbonylContact O-C 3.29Å; L12-Y19 VanDerWaalsContact O-CA 3.27Å; L12-Y19 WeakPolarHBondContact O-CA 3.49Å; L12-L20 HydrophobicContact CB-CB 4.2Å; L12-L20 HydrophobicContact CD1-CD1 4.39Å; L12-L20 PolarHBondContact N-O 3.1Å; L12-L20 PolarHBondContact O-N 2.79Å; L12-W39 HydrophobicContact CD1-CH2 3.69Å; L12-W39 HydrophobicContact CD1-CZ2 3.84Å; L12-W39 HydrophobicContact CD1-CZ3 4.15Å; L12-W39 HydrophobicContact CG-CH2 3.82Å; L12-W39 HydrophobicContact CG-CZ2 4.45Å; L12-W39 HydrophobicContact CG-CZ3 4.17Å
13K82.1Confident72.5Confident123 Ų12363.3 Ų63.354%0.53536%0.355SS..EExtended strand (participates in β ladder)trans-80.6112.9171.8-174.3172.3-177.1167.10109.7N15 Y19K13-N15 WeakPolarHBondContact CE-O 3.44Å; K13-N15 VanDerWaalsContact CG-O 3.26Å; K13-N15 WeakPolarHBondContact CG-O 3.44Å; K13-Y19 HydrophobicContact CB-CD1 3.95Å; K13-Y19 HydrophobicContact CB-CE1 3.63Å; K13-Y19 HydrophobicContact CD-CE1 3.85Å; K13-Y19 WeakPolarHBondContact CD-OH 3.48Å; K13-Y19 WeakPolarHBondContact CE-OH 3.39Å; K13-Y19 HydrophobicContact CG-CD1 4.16Å; K13-Y19 HydrophobicContact CG-CE1 3.54Å; K13-Y19 PolarHBondContact NZ-OH 3.36Å
14I81.5Confident72.3Confident92 Ų9267.3 Ų67.347%0.47237%0.366SS..  trans-81.4-46.7174.9-62.3169.4000110.2L12 T18 L20L12-I14 PolarHBondContact O-N 2.73Å; I14-T18 HydrophobicContact CB-CG2 4.21Å; I14-T18 HydrophobicContact CD1-CG2 3.88Å; I14-T18 PolarHBondContact N-O 3.46Å; I14-L20 HydrophobicContact CD1-CD1 3.77Å; I14-L20 HydrophobicContact CD1-CD2 3.79Å; I14-L20 HydrophobicContact CD1-CG 3.44Å; I14-L20 VanDerWaalsContact CD1-CG 3.44Å; I14-L20 HydrophobicContact CG1-CD1 4.13Å; I14-L20 HydrophobicContact CG1-CG 3.99Å
15N82.2Confident71.8Confident72 Ų7267.5 Ų67.539%0.38537%0.366SS..SBendtrans-149.7-171-179.467.339.7000111K13 T17 T18K13-N15 WeakPolarHBondContact CE-O 3.44Å; K13-N15 VanDerWaalsContact CG-O 3.26Å; K13-N15 WeakPolarHBondContact CG-O 3.44Å; N15-T17 PolarHBondContact O-N 2.76Å; N15-T17 VanDerWaalsContact O-N 3.14Å; N15-T17 PolarHBondContact OD1-N 2.55Å; N15-T17 PolarHBondContact OD1-OG1 3.16Å; N15-T18 VanDerWaalsContact CG-CB 3.44Å; N15-T18 VanDerWaalsContact CG-OG1 3.29Å; N15-T18 PolarHBondContact N-O 3.37Å; N15-T18 WeakPolarHBondContact ND2-CB 3.24Å; N15-T18 PolarHBondContact ND2-OG1 2.84Å; N15-T18 WeakPolarHBondContact OD1-CA 3.47Å; N15-T18 WeakPolarHBondContact OD1-CB 3.27Å; N15-T18 PolarHBondContact OD1-N 3.47Å; N15-T18 PolarHBondContact OD1-OG1 2.91Å
16A78.9Confident70.9Confident61 Ų6167.7 Ų67.750%0.50437%0.371SS..SBendtrans-56-31.2-17700000113.6G47A16-G47 WeakPolarHBondContact O-CA 3.33Å
17T79.4Confident70.4Confident53 Ų5370.1 Ų70.133%0.32538%0.378SS..SBendtrans-120.6-9.9-174.455.10000113.3N15 T43 C44N15-T17 PolarHBondContact O-N 2.76Å; N15-T17 VanDerWaalsContact O-N 3.14Å; N15-T17 PolarHBondContact OD1-N 2.55Å; N15-T17 PolarHBondContact OD1-OG1 3.16Å; T17-T43 CarbonylContact O-C 3.44Å; T17-T43 VanDerWaalsContact O-CA 3.25Å; T17-T43 WeakPolarHBondContact O-CA 3.5Å; T17-C44 WeakPolarHBondContact CB-O 3.12Å; T17-C44 PolarHBondContact O-N 2.77Å
18T81.2Confident69.6Low10 Ų1068.9 Ų68.96%0.06135%0.353CS..EExtended strand (participates in β ladder)trans-115.7131.4-169.8-51.90000111.4I14 N15 Q41 W42I14-T18 HydrophobicContact CB-CG2 4.21Å; I14-T18 HydrophobicContact CD1-CG2 3.88Å; I14-T18 PolarHBondContact N-O 3.46Å; N15-T18 VanDerWaalsContact CG-CB 3.44Å; N15-T18 VanDerWaalsContact CG-OG1 3.29Å; N15-T18 PolarHBondContact N-O 3.37Å; N15-T18 WeakPolarHBondContact ND2-CB 3.24Å; N15-T18 PolarHBondContact ND2-OG1 2.84Å; N15-T18 WeakPolarHBondContact OD1-CA 3.47Å; N15-T18 WeakPolarHBondContact OD1-CB 3.27Å; N15-T18 PolarHBondContact OD1-N 3.47Å; N15-T18 PolarHBondContact OD1-OG1 2.91Å; T18-Q41 HydrophobicContact CG2-CG 3.72Å; T18-Q41 VanDerWaalsContact CG2-NE2 3.27Å; T18-W42 CarbonylContact C-O 3.45Å; T18-W42 VanDerWaalsContact CA-O 3.24Å; T18-W42 WeakPolarHBondContact CA-O 3.45Å
19Y75.2Confident68.8Low10 Ų1061.5 Ų61.54%0.03932%0.322CS..EExtended strand (participates in β ladder)trans-129.1150.1-178.1-65.8-89.7000110.5I11 L12 K13 Q41 W42 C44 G48 F50I11-Y19 HydrophobicContact CG2-CD1 3.84Å; I11-Y19 HydrophobicContact CG2-CG 4.34Å; L12-Y19 CarbonylContact O-C 3.29Å; L12-Y19 VanDerWaalsContact O-CA 3.27Å; L12-Y19 WeakPolarHBondContact O-CA 3.49Å; K13-Y19 HydrophobicContact CB-CD1 3.95Å; K13-Y19 HydrophobicContact CB-CE1 3.63Å; K13-Y19 HydrophobicContact CD-CE1 3.85Å; K13-Y19 WeakPolarHBondContact CD-OH 3.48Å; K13-Y19 WeakPolarHBondContact CE-OH 3.39Å; K13-Y19 HydrophobicContact CG-CD1 4.16Å; K13-Y19 HydrophobicContact CG-CE1 3.54Å; K13-Y19 PolarHBondContact NZ-OH 3.36Å; Y19-Q41 CarbonylContact O-C 3.54Å; Y19-Q41 WeakPolarHBondContact O-CA 3.47Å; Y19-W42 PolarHBondContact N-O 3.04Å; Y19-W42 PolarHBondContact O-N 3.14Å; Y19-C44 WeakPolarHBondContact CD2-SG 3.43Å; Y19-C44 WeakPolarHBondContact CE2-SG 3.35Å; Y19-G48 PolarHBondContact OH-O 2.96Å; Y19-F50 HydrophobicContact CD1-CB 3.97Å; Y19-F50 HydrophobicContact CD1-CD2 4.28Å; Y19-F50 HydrophobicContact CD2-CB 4.33Å; Y19-F50 AromaticContact CD2-CD2 3.8Å; Y19-F50 HydrophobicContact CD2-CD2 3.8Å; Y19-F50 HydrophobicContact CE1-CB 3.99Å; Y19-F50 HydrophobicContact CE2-CB 4.35Å; Y19-F50 HydrophobicContact CG-CB 4.15Å; Y19-F50 AromaticContact CG-CD2 3.67Å; Y19-F50 HydrophobicContact CG-CD2 3.67Å; Y19-F50 HydrophobicContact CG-CG 4.34Å
20L76.3Confident68Low43 Ų4360.7 Ų60.723%0.22532%0.322CS..EExtended strand (participates in β ladder)trans-107.4130.7162.5-60.9168.1000108.3I11 L12 I14 W39 L40 Q41I11-L20 WeakPolarHBondContact CA-O 3.37Å; L12-L20 HydrophobicContact CB-CB 4.2Å; L12-L20 HydrophobicContact CD1-CD1 4.39Å; L12-L20 PolarHBondContact N-O 3.1Å; L12-L20 PolarHBondContact O-N 2.79Å; I14-L20 HydrophobicContact CD1-CD1 3.77Å; I14-L20 HydrophobicContact CD1-CD2 3.79Å; I14-L20 HydrophobicContact CD1-CG 3.44Å; I14-L20 VanDerWaalsContact CD1-CG 3.44Å; I14-L20 HydrophobicContact CG1-CD1 4.13Å; I14-L20 HydrophobicContact CG1-CG 3.99Å; L20-W39 HydrophobicContact CB-CD2 4.32Å; L20-W39 HydrophobicContact CB-CE3 3.59Å; L20-W39 HydrophobicContact CB-CZ3 4.03Å; L20-W39 WeakPolarHBondContact O-CZ3 3.39Å; L20-L40 CarbonylContact C-O 3.55Å; L20-L40 WeakPolarHBondContact CA-O 3.34Å; L20-Q41 HydrophobicContact CD2-CB 4Å; L20-Q41 HydrophobicContact CD2-CG 4.27Å
21L72Confident67Low23 Ų2362.4 Ų62.412%0.1232%0.318CS..EExtended strand (participates in β ladder)trans-120.5124.8177.1176.664.3000108.7I11 Q23 W39 L40 W42 F50 F52I11-L21 HydrophobicContact CD1-CD1 3.97Å; I11-L21 HydrophobicContact CG1-CD1 3.7Å; L21-Q23 HydrophobicContact CD2-CG 4Å; L21-Q23 HydrophobicContact CG-CG 3.94Å; L21-Q23 PolarHBondContact O-N 3.06Å; L21-W39 VanDerWaalsContact C-CE3 3.43Å; L21-L40 PolarHBondContact N-O 2.74Å; L21-L40 PolarHBondContact O-N 2.77Å; L21-W42 HydrophobicContact CD2-CZ2 4.46Å; L21-F50 HydrophobicContact CD2-CZ 4.33Å; L21-F52 HydrophobicContact CD2-CE1 3.89Å; L21-F52 HydrophobicContact CD2-CZ 4.19Å
22C68.2Low65.9Low11 Ų1163.4 Ų63.47%0.07433%0.327CS..EExtended strand (participates in β ladder)trans-74.5115.6172.1-177.60000108.6C4 D9 W39C4-C22 VanDerWaalsContact C-SG 3.59Å; C4-C22 HydrophobicContact CB-CB 3.74Å; C4-C22 WeakPolarHBondContact CB-SG 3.34Å; C4-C22 WeakPolarHBondContact SG-CA 3.36Å; C4-C22 WeakPolarHBondContact SG-CB 3.08Å; C4-C22 CovalentContact SG-SG 2.01Å; C4-C22 PolarHBondContact SG-SG 2.74Å; D9-C22 HydrophobicContact CB-CB 4.12Å; C22-W39 HydrophobicContact CB-CD2 4.35Å; C22-W39 HydrophobicContact CB-CE3 3.95Å; C22-W39 HydrophobicContact CB-CH2 4.01Å; C22-W39 HydrophobicContact CB-CZ2 4.37Å; C22-W39 HydrophobicContact CB-CZ3 3.78Å; C22-W39 VanDerWaalsContact N-CE3 3.26Å
23Q65.6Low64.6Low45 Ų4561.4 Ų61.421%0.2131%0.314CS..EExtended strand (participates in β ladder)trans-115.2138.2178.2-67.6-161.1-10.700110.8L21 T25 G37 I38 L40L21-Q23 HydrophobicContact CD2-CG 4Å; L21-Q23 HydrophobicContact CG-CG 3.94Å; L21-Q23 PolarHBondContact O-N 3.06Å; Q23-T25 PolarHBondContact O-N 3.29Å; Q23-G37 CarbonylContact O-C 2.85Å; Q23-G37 WeakPolarHBondContact O-CA 3.26Å; Q23-I38 PolarHBondContact N-O 2.01Å; Q23-I38 PolarHBondContact O-N 2.74Å; Q23-L40 HydrophobicContact CB-CD1 4.24Å; Q23-L40 HydrophobicContact CB-CG 4.36Å; Q23-L40 HydrophobicContact CG-CD1 4Å; Q23-L40 HydrophobicContact CG-CG 4.27Å
24R60.4Low63.2Low192 Ų19257.1 Ų57.173%0.72531%0.305SS*.EExtended strand (participates in β ladder)trans-60.9128.9175-163.4177.2-162.1178.52.7109.7V6V6-R24 HydrophobicContact CG1-CB 4.46Å; V6-R24 HydrophobicContact CG2-CB 4.01Å; V6-R24 HydrophobicContact CG2-CG 4.47Å
25T54.8Low61.9Low9 Ų957.5 Ų57.56%0.05532%0.316CS..PPolyproline II helixtrans-64.5136.4174.152.40000109.9Q23 L29 Y33 N36 I38Q23-T25 PolarHBondContact O-N 3.29Å; T25-L29 HydrophobicContact CG2-CB 4.48Å; T25-Y33 HydrophobicContact CG2-CD2 4.41Å; T25-Y33 HydrophobicContact CG2-CG 4.47Å; T25-N36 WeakPolarHBondContact CG2-O 3.34Å; T25-N36 PolarHBondContact OG1-O 2.77Å; T25-N36 VanDerWaalsContact OG1-O 3.11Å; T25-I38 HydrophobicContact CG2-CB 4.31Å; T25-I38 HydrophobicContact CG2-CD1 4.37Å; T25-I38 HydrophobicContact CG2-CG1 4.01Å; T25-I38 HydrophobicContact CG2-CG2 3.59Å
26P49.7Very low60.8Low63 Ų6356.8 Ų56.841%0.40931%0.312SS..PPolyproline II helixtrans-50.3146.9168.9-25.432.9000110.8I28 L29 S30P26-I28 HydrophobicContact CB-CG2 4.25Å; P26-I28 PolarHBondContact O-N 2.78Å; P26-L29 HydrophobicContact CG-CD1 4.49Å; P26-L29 WeakPolarHBondContact O-CA 3.44Å; P26-L29 WeakPolarHBondContact O-CB 3.35Å; P26-L29 PolarHBondContact O-N 3Å; P26-S30 PolarHBondContact O-N 2.86Å
27E50.8Low59.9Low118 Ų11853.9 Ų53.955%0.55129%0.288SS*.G310 helixtrans-55.3-30.7-171.6-63.7-175.816400113.4L29 S30E27-L29 VanDerWaalsContact C-N 3.27Å; E27-L29 PolarHBondContact O-N 3.3Å; E27-S30 VanDerWaalsContact O-CB 3.31Å; E27-S30 WeakPolarHBondContact O-CB 3.1Å; E27-S30 PolarHBondContact O-N 2.88Å; E27-S30 VanDerWaalsContact O-N 3.14Å; E27-S30 PolarHBondContact O-OG 2.82Å
28I47.2Very low59Low46 Ų4652 Ų5224%0.23628%0.275CS..G310 helixtrans-63.2-31.6175.4-161.5115.7000113.3P26 S30 P102 Y219P26-I28 HydrophobicContact CB-CG2 4.25Å; P26-I28 PolarHBondContact O-N 2.78Å; I28-S30 VanDerWaalsContact C-N 3.35Å; I28-P102 HydrophobicContact CD1-CG 3.47Å; I28-P102 VanDerWaalsContact CD1-CG 3.47Å; I28-P102 HydrophobicContact CG1-CG 3.98Å; I28-Y219 HydrophobicContact CB-CE2 4.21Å; I28-Y219 HydrophobicContact CD1-CE2 3.59Å; I28-Y219 WeakPolarHBondContact CD1-OH 3.37Å; I28-Y219 HydrophobicContact CG1-CE2 4.21Å; I28-Y219 WeakPolarHBondContact CG1-OH 3.2Å; I28-Y219 HydrophobicContact CG2-CE2 4.17Å; I28-Y219 VanDerWaalsContact CG2-OH 3.29Å; I28-Y219 WeakPolarHBondContact CG2-OH 3.26Å
29L48.8Very low58.4Low13 Ų1353.2 Ų53.27%0.06828%0.279CS..G310 helixtrans-84.9-11.8178.6-60.7-164.6000112.3T25 P26 E27 K31 V32 Y33 M69T25-L29 HydrophobicContact CG2-CB 4.48Å; P26-L29 HydrophobicContact CG-CD1 4.49Å; P26-L29 WeakPolarHBondContact O-CA 3.44Å; P26-L29 WeakPolarHBondContact O-CB 3.35Å; P26-L29 PolarHBondContact O-N 3Å; E27-L29 VanDerWaalsContact C-N 3.27Å; E27-L29 PolarHBondContact O-N 3.3Å; L29-K31 PolarHBondContact O-N 3.38Å; L29-V32 PolarHBondContact O-N 2.02Å; L29-Y33 HydrophobicContact CB-CD2 4.28Å; L29-Y33 PolarHBondContact O-N 3.33Å; L29-M69 HydrophobicContact CD2-CE 3.74Å; L29-M69 HydrophobicContact CD2-SD 3.01Å; L29-M69 WeakPolarHBondContact CD2-SD 3.4Å; L29-M69 HydrophobicContact CG-SD 4.48Å
30S50Low58.1Low51 Ų5153.2 Ų53.236%0.35728%0.28SS..Hα-helixtrans-65.9-22.7-17871.80000113.4P26 E27 I28 V32 G34P26-S30 PolarHBondContact O-N 2.86Å; E27-S30 VanDerWaalsContact O-CB 3.31Å; E27-S30 WeakPolarHBondContact O-CB 3.1Å; E27-S30 PolarHBondContact O-N 2.88Å; E27-S30 VanDerWaalsContact O-N 3.14Å; E27-S30 PolarHBondContact O-OG 2.82Å; I28-S30 VanDerWaalsContact C-N 3.35Å; S30-V32 VanDerWaalsContact C-N 3.27Å; S30-V32 PolarHBondContact O-N 3.1Å; S30-G34 WeakPolarHBondContact CA-O 2.95Å; S30-G34 WeakPolarHBondContact CB-O 3.35Å; S30-G34 CarbonylContact O-C 3.59Å; S30-G34 WeakPolarHBondContact O-CA 2.97Å; S30-G34 PolarHBondContact O-N 2.92Å
31K49.8Very low57.8Low125 Ų12554.1 Ų54.154%0.54328%0.283SS..Hα-helixtrans-68-27.9170.6-70.8-169.4-178.8-175.60112.7L29 Q144L29-K31 PolarHBondContact O-N 3.38Å; K31-Q144 VanDerWaalsContact NZ-CD 3.34Å
32V51.7Low57.9Low91 Ų9153.7 Ų53.755%0.55228%0.28SS*.Hα-helixtrans-94-43.1-176.8-177.30000111.3L29 S30L29-V32 PolarHBondContact O-N 2.02Å; S30-V32 VanDerWaalsContact C-N 3.27Å; S30-V32 PolarHBondContact O-N 3.1Å
33Y51.1Low58.4Low39 Ų3955.4 Ų55.415%0.15329%0.29CS..Hα-helixtrans-1107.9-173.8-64.9-72.9000113.6T25 L29 N36 I38 M69T25-Y33 HydrophobicContact CG2-CD2 4.41Å; T25-Y33 HydrophobicContact CG2-CG 4.47Å; L29-Y33 HydrophobicContact CB-CD2 4.28Å; L29-Y33 PolarHBondContact O-N 3.33Å; Y33-N36 WeakPolarHBondContact O-CB 3.45Å; Y33-N36 PolarHBondContact O-N 2.7Å; Y33-I38 HydrophobicContact CD1-CG2 4.49Å; Y33-I38 HydrophobicContact CG-CG2 4.43Å; Y33-M69 HydrophobicContact CE2-CE 4.16Å
34G53.1Low58.9Low33 Ų3353.8 Ų53.834%0.3428%0.283SS..THydrogen-bonded Turntrans66.1-158.1-174.900000112.7S30 N36S30-G34 WeakPolarHBondContact CA-O 2.95Å; S30-G34 WeakPolarHBondContact CB-O 3.35Å; S30-G34 CarbonylContact O-C 3.59Å; S30-G34 WeakPolarHBondContact O-CA 2.97Å; S30-G34 PolarHBondContact O-N 2.92Å; G34-N36 PolarHBondContact O-N 3.39Å
35S54.2Low59.5Low100 Ų10051.6 Ų51.670%0.69928%0.281SS*.THydrogen-bonded Turntrans-75.53.7171.853.90000113.6
36N58Low60.3Low56 Ų5659.3 Ų59.330%0.29931%0.314SS..  trans-79152.6-173.2-61-20.8000110.1E3 T25 Y33 G34E3-N36 HydrophobicContact CB-CB 4.21Å; E3-N36 HydrophobicContact CG-CB 4.44Å; E3-N36 PolarHBondContact OE2-ND2 3.31Å; T25-N36 WeakPolarHBondContact CG2-O 3.34Å; T25-N36 PolarHBondContact OG1-O 2.77Å; T25-N36 VanDerWaalsContact OG1-O 3.11Å; Y33-N36 WeakPolarHBondContact O-CB 3.45Å; Y33-N36 PolarHBondContact O-N 2.7Å; G34-N36 PolarHBondContact O-N 3.39Å
37G59.3Low61.1Low0 Ų059 Ų590%032%0.323CS..EExtended strand (participates in β ladder)trans-78.9171.1168.800000111.7E3 C4 Q23E3-G37 WeakPolarHBondContact CA-O 3.35Å; C4-G37 PolarHBondContact N-O 2.92Å; C4-G37 WeakPolarHBondContact O-CA 3.1Å; C4-G37 PolarHBondContact O-N 2.89Å; C4-G37 PolarHBondContact SG-O 3.36Å; C4-G37 VanDerWaalsContact SG-O 3.39Å; Q23-G37 CarbonylContact O-C 2.85Å; Q23-G37 WeakPolarHBondContact O-CA 3.26Å
38I62.3Low61.9Low13 Ų1355.2 Ų55.27%0.06732%0.315CS..EExtended strand (participates in β ladder)trans-115.8139.7169.352.8172.8000109.8M1 C4 Q23 T25 Y33 L40M1-I38 HydrophobicContact CB-CB 4.49Å; M1-I38 HydrophobicContact CB-CG2 4.15Å; M1-I38 HydrophobicContact SD-CB 4.18Å; M1-I38 HydrophobicContact SD-CD1 3.74Å; M1-I38 HydrophobicContact SD-CG2 3.94Å; C4-I38 PolarHBondContact SG-N 2.79Å; C4-I38 VanDerWaalsContact SG-N 3.45Å; Q23-I38 PolarHBondContact N-O 2.01Å; Q23-I38 PolarHBondContact O-N 2.74Å; T25-I38 HydrophobicContact CG2-CB 4.31Å; T25-I38 HydrophobicContact CG2-CD1 4.37Å; T25-I38 HydrophobicContact CG2-CG1 4.01Å; T25-I38 HydrophobicContact CG2-CG2 3.59Å; Y33-I38 HydrophobicContact CD1-CG2 4.49Å; Y33-I38 HydrophobicContact CG-CG2 4.43Å; I38-L40 HydrophobicContact CD1-CD2 3.75Å; I38-L40 HydrophobicContact CG1-CD2 4.05Å; I38-L40 PolarHBondContact O-N 2.93Å
39W67.4Low63Low37 Ų3760.9 Ų60.914%0.1435%0.345CS..EExtended strand (participates in β ladder)trans-70.8116.5170-74.6113.9000110.4Q2 C4 D9 S10 L12 L20 L21 C22Q2-W39 PolarHBondContact O-N 3.22Å; C4-W39 HydrophobicContact CB-CD2 3.95Å; C4-W39 VanDerWaalsContact CB-CE2 3.44Å; C4-W39 HydrophobicContact CB-CG 4.09Å; C4-W39 HydrophobicContact CB-CZ2 3.91Å; C4-W39 VanDerWaalsContact CB-NE1 3.27Å; D9-W39 HydrophobicContact CB-CH2 3.66Å; D9-W39 HydrophobicContact CB-CZ2 3.6Å; S10-W39 WeakPolarHBondContact O-CH2 3.35Å; L12-W39 HydrophobicContact CD1-CH2 3.69Å; L12-W39 HydrophobicContact CD1-CZ2 3.84Å; L12-W39 HydrophobicContact CD1-CZ3 4.15Å; L12-W39 HydrophobicContact CG-CH2 3.82Å; L12-W39 HydrophobicContact CG-CZ2 4.45Å; L12-W39 HydrophobicContact CG-CZ3 4.17Å; L20-W39 HydrophobicContact CB-CD2 4.32Å; L20-W39 HydrophobicContact CB-CE3 3.59Å; L20-W39 HydrophobicContact CB-CZ3 4.03Å; L20-W39 WeakPolarHBondContact O-CZ3 3.39Å; L21-W39 VanDerWaalsContact C-CE3 3.43Å; C22-W39 HydrophobicContact CB-CD2 4.35Å; C22-W39 HydrophobicContact CB-CE3 3.95Å; C22-W39 HydrophobicContact CB-CH2 4.01Å; C22-W39 HydrophobicContact CB-CZ2 4.37Å; C22-W39 HydrophobicContact CB-CZ3 3.78Å; C22-W39 VanDerWaalsContact N-CE3 3.26Å
40L69Low63.8Low9 Ų962 Ų625%0.04735%0.349CS..EExtended strand (participates in β ladder)trans-101.6134.8169.3-58.6-169.2000110.3L20 L21 Q23 I38 I62L20-L40 CarbonylContact C-O 3.55Å; L20-L40 WeakPolarHBondContact CA-O 3.34Å; L21-L40 PolarHBondContact N-O 2.74Å; L21-L40 PolarHBondContact O-N 2.77Å; Q23-L40 HydrophobicContact CB-CD1 4.24Å; Q23-L40 HydrophobicContact CB-CG 4.36Å; Q23-L40 HydrophobicContact CG-CD1 4Å; Q23-L40 HydrophobicContact CG-CG 4.27Å; I38-L40 HydrophobicContact CD1-CD2 3.75Å; I38-L40 HydrophobicContact CG1-CD2 4.05Å; I38-L40 PolarHBondContact O-N 2.93Å; L40-I62 HydrophobicContact CB-CD1 4.42Å; L40-I62 HydrophobicContact CD2-CD1 3.43Å; L40-I62 VanDerWaalsContact CD2-CD1 3.43Å; L40-I62 HydrophobicContact CD2-CG1 3.61Å; L40-I62 HydrophobicContact CD2-CG2 4.25Å; L40-I62 HydrophobicContact CG-CD1 4.44Å
41Q69.9Low64.6Low62 Ų6262.5 Ų62.529%0.2935%0.348SS..EExtended strand (participates in β ladder)trans-81136.3172.1-167.7177.8-4.400109.9T18 Y19 L20 P57 L58T18-Q41 HydrophobicContact CG2-CG 3.72Å; T18-Q41 VanDerWaalsContact CG2-NE2 3.27Å; Y19-Q41 CarbonylContact O-C 3.54Å; Y19-Q41 WeakPolarHBondContact O-CA 3.47Å; L20-Q41 HydrophobicContact CD2-CB 4Å; L20-Q41 HydrophobicContact CD2-CG 4.27Å; Q41-P57 CarbonylContact O-C 3.6Å; Q41-P57 WeakPolarHBondContact O-CA 3.03Å; Q41-L58 HydrophobicContact CB-CB 3.98Å; Q41-L58 VanDerWaalsContact CD-CD1 3.42Å; Q41-L58 HydrophobicContact CG-CB 4.12Å; Q41-L58 HydrophobicContact CG-CD1 3.82Å; Q41-L58 VanDerWaalsContact NE2-CD1 3.33Å; Q41-L58 PolarHBondContact O-N 2.91Å
42W75.6Confident65.2Low15 Ų1562.4 Ų62.46%0.05735%0.348CS..EExtended strand (participates in β ladder)trans-127144.2177.9-74.370.9000109.9T18 Y19 L21 F50 F52 C55 K56 P57T18-W42 CarbonylContact C-O 3.45Å; T18-W42 VanDerWaalsContact CA-O 3.24Å; T18-W42 WeakPolarHBondContact CA-O 3.45Å; Y19-W42 PolarHBondContact N-O 3.04Å; Y19-W42 PolarHBondContact O-N 3.14Å; L21-W42 HydrophobicContact CD2-CZ2 4.46Å; W42-F50 HydrophobicContact CB-CE2 3.72Å; W42-F50 AromaticContact CD2-CE2 3.91Å; W42-F50 HydrophobicContact CD2-CE2 3.91Å; W42-F50 AromaticContact CD2-CZ 3.94Å; W42-F50 HydrophobicContact CD2-CZ 3.94Å; W42-F50 AromaticContact CE3-CE2 3.9Å; W42-F50 HydrophobicContact CE3-CE2 3.9Å; W42-F50 AromaticContact CE3-CZ 3.84Å; W42-F50 HydrophobicContact CE3-CZ 3.84Å; W42-F50 AromaticContact CG-CE2 3.84Å; W42-F50 HydrophobicContact CG-CE2 3.84Å; W42-F50 HydrophobicContact CG-CZ 4.26Å; W42-F50 HydrophobicContact CZ3-CZ 4.37Å; W42-F52 HydrophobicContact CH2-CD1 4.18Å; W42-F52 HydrophobicContact CZ3-CD1 4.25Å; W42-C55 HydrophobicContact CE3-CB 4.02Å; W42-C55 WeakPolarHBondContact CZ3-O 3.45Å; W42-K56 CarbonylContact C-O 3.54Å; W42-K56 WeakPolarHBondContact CA-O 3Å; W42-P57 HydrophobicContact CD2-CB 4.07Å; W42-P57 HydrophobicContact CE3-CB 4.47Å; W42-P57 HydrophobicContact CH2-CB 4.39Å; W42-P57 HydrophobicContact CH2-CG 4.19Å; W42-P57 HydrophobicContact CZ2-CB 3.97Å; W42-P57 HydrophobicContact CZ2-CG 4.18Å; W42-P57 HydrophobicContact CZ3-CG 4.47Å
43T77.6Confident65.8Low47 Ų4763.2 Ų63.229%0.28835%0.353SS..EExtended strand (participates in β ladder)trans-126.6129.6177.943.90000110.8T17 C55 K56 L58T17-T43 CarbonylContact O-C 3.44Å; T17-T43 VanDerWaalsContact O-CA 3.25Å; T17-T43 WeakPolarHBondContact O-CA 3.5Å; T43-C55 CarbonylContact O-C 3.54Å; T43-C55 WeakPolarHBondContact O-CA 3Å; T43-K56 PolarHBondContact N-O 3.45Å; T43-K56 PolarHBondContact O-N 2.81Å; T43-K56 PolarHBondContact OG1-O 3.33Å; T43-L58 HydrophobicContact CG2-CD1 3.37Å; T43-L58 HydrophobicContact CG2-CG 3.89Å
44C76.5Confident66.4Low10 Ų1063.6 Ų63.67%0.06836%0.361CS..EExtended strand (participates in β ladder)trans-102.2140-179.4-46.70000111.2T17 Y19 K46 S54 C55T17-C44 WeakPolarHBondContact CB-O 3.12Å; T17-C44 PolarHBondContact O-N 2.77Å; Y19-C44 WeakPolarHBondContact CD2-SG 3.43Å; Y19-C44 WeakPolarHBondContact CE2-SG 3.35Å; C44-K46 PolarHBondContact O-N 2.99Å; C44-S54 WeakPolarHBondContact CA-O 3.41Å; C44-C55 HydrophobicContact CB-CB 4Å; C44-C55 WeakPolarHBondContact CB-SG 3.49Å; C44-C55 WeakPolarHBondContact SG-CB 3.35Å; C44-C55 CovalentContact SG-SG 2.02Å; C44-C55 PolarHBondContact SG-SG 3.12Å
45E72Confident66.8Low147 Ų14762.2 Ų62.269%0.68735%0.346SS*.SBendtrans-66.8-27.3179.4-69.6-179.3-17700112.3S54 K56E45-S54 PolarHBondContact N-O 2.73Å; E45-K56 IonicContact OE1-NZ 3.18Å; E45-K56 PolarHBondContact OE1-NZ 2.81Å
46K72Confident67.4Low170 Ų17063 Ų6374%0.73934%0.337SS*.SBendtrans-123.5143.6176.3-66.4-179.8-178.9176.10110.4C44 G48C44-K46 PolarHBondContact O-N 2.99Å; K46-G48 PolarHBondContact O-N 2.87Å
47G66.8Low67.7Low58 Ų5861.9 Ų61.960%0.59833%0.332SS*.SBendtrans-65.4129.3167.300000109.8A16A16-G47 WeakPolarHBondContact O-CA 3.33Å
48G68.3Low67.9Low37 Ų3764.9 Ų64.938%0.38135%0.348SS..SBendtrans169-168.9-173.100000111.3Y19 K46Y19-G48 PolarHBondContact OH-O 2.96Å; K46-G48 PolarHBondContact O-N 2.87Å
49L68.9Low67.6Low166 Ų16666.3 Ų66.387%0.86936%0.356SS*.SBendtrans-65.9150.4168.4-69.3167.2000109.8D51L49-D51 PolarHBondContact O-N 3.44Å
50F66.2Low66.8Low36 Ų3671.5 Ų71.516%0.15838%0.381CS..  trans-61.3127.7175.2178-90.5000110.1I11 Y19 L21 W42 F52 C55I11-F50 HydrophobicContact CD1-CD1 3.68Å; I11-F50 HydrophobicContact CD1-CE1 4.11Å; I11-F50 HydrophobicContact CD1-CG 4.17Å; I11-F50 HydrophobicContact CG2-CG 4.39Å; Y19-F50 HydrophobicContact CD1-CB 3.97Å; Y19-F50 HydrophobicContact CD1-CD2 4.28Å; Y19-F50 HydrophobicContact CD2-CB 4.33Å; Y19-F50 AromaticContact CD2-CD2 3.8Å; Y19-F50 HydrophobicContact CD2-CD2 3.8Å; Y19-F50 HydrophobicContact CE1-CB 3.99Å; Y19-F50 HydrophobicContact CE2-CB 4.35Å; Y19-F50 HydrophobicContact CG-CB 4.15Å; Y19-F50 AromaticContact CG-CD2 3.67Å; Y19-F50 HydrophobicContact CG-CD2 3.67Å; Y19-F50 HydrophobicContact CG-CG 4.34Å; L21-F50 HydrophobicContact CD2-CZ 4.33Å; W42-F50 HydrophobicContact CB-CE2 3.72Å; W42-F50 AromaticContact CD2-CE2 3.91Å; W42-F50 HydrophobicContact CD2-CE2 3.91Å; W42-F50 AromaticContact CD2-CZ 3.94Å; W42-F50 HydrophobicContact CD2-CZ 3.94Å; W42-F50 AromaticContact CE3-CE2 3.9Å; W42-F50 HydrophobicContact CE3-CE2 3.9Å; W42-F50 AromaticContact CE3-CZ 3.84Å; W42-F50 HydrophobicContact CE3-CZ 3.84Å; W42-F50 AromaticContact CG-CE2 3.84Å; W42-F50 HydrophobicContact CG-CE2 3.84Å; W42-F50 HydrophobicContact CG-CZ 4.26Å; W42-F50 HydrophobicContact CZ3-CZ 4.37Å; F50-F52 HydrophobicContact CD1-CE2 4.47Å; F50-F52 AromaticContact CE1-CD1 3.75Å; F50-F52 HydrophobicContact CE1-CD1 3.75Å; F50-F52 AromaticContact CE1-CD2 3.91Å; F50-F52 HydrophobicContact CE1-CD2 3.91Å; F50-F52 AromaticContact CE1-CE1 3.57Å; F50-F52 HydrophobicContact CE1-CE1 3.57Å; F50-F52 AromaticContact CE1-CE2 3.74Å; F50-F52 HydrophobicContact CE1-CE2 3.74Å; F50-F52 AromaticContact CE1-CG 3.93Å; F50-F52 HydrophobicContact CE1-CG 3.93Å; F50-F52 AromaticContact CE1-CZ 3.58Å; F50-F52 HydrophobicContact CE1-CZ 3.58Å; F50-F52 AromaticContact CZ-CD1 3.89Å; F50-F52 HydrophobicContact CZ-CD1 3.89Å; F50-F52 AromaticContact CZ-CE1 3.79Å; F50-F52 HydrophobicContact CZ-CE1 3.79Å; F50-F52 HydrophobicContact CZ-CG 4.42Å; F50-F52 HydrophobicContact CZ-CZ 4.24Å; F50-C55 HydrophobicContact CD2-CB 4.05Å; F50-C55 HydrophobicContact CE2-CB 3.75Å; F50-C55 HydrophobicContact CZ-CB 4.38Å
51D66.2Low66Low62 Ų6278.8 Ų78.833%0.33241%0.412SS..  trans-138.1124.5178.9165.634.4000109L49 V53 S54 C55L49-D51 PolarHBondContact O-N 3.44Å; D51-V53 PolarHBondContact O-N 2.77Å; D51-V53 VanDerWaalsContact O-N 3.12Å; D51-V53 PolarHBondContact OD1-N 3.46Å; D51-V53 VanDerWaalsContact OD1-N 3.07Å; D51-V53 WeakPolarHBondContact OD2-CB 3.05Å; D51-S54 PolarHBondContact O-N 3.09Å; D51-S54 WeakPolarHBondContact OD2-CB 3.11Å; D51-S54 PolarHBondContact OD2-N 2.87Å; D51-S54 PolarHBondContact OD2-OG 3.03Å; D51-C55 PolarHBondContact N-SG 3.07Å; D51-C55 VanDerWaalsContact N-SG 3.38Å; D51-C55 WeakPolarHBondContact O-CB 3.41Å; D51-C55 PolarHBondContact O-N 3.18Å; D51-C55 PolarHBondContact O-SG 2.94Å
52F62.5Low65.1Low123 Ų12376.9 Ų76.954%0.53940%0.404SS..THydrogen-bonded Turntrans-62-19.7-179.4-69.2-80.2000113.4L21 W42 F50L21-F52 HydrophobicContact CD2-CE1 3.89Å; L21-F52 HydrophobicContact CD2-CZ 4.19Å; W42-F52 HydrophobicContact CH2-CD1 4.18Å; W42-F52 HydrophobicContact CZ3-CD1 4.25Å; F50-F52 HydrophobicContact CD1-CE2 4.47Å; F50-F52 AromaticContact CE1-CD1 3.75Å; F50-F52 HydrophobicContact CE1-CD1 3.75Å; F50-F52 AromaticContact CE1-CD2 3.91Å; F50-F52 HydrophobicContact CE1-CD2 3.91Å; F50-F52 AromaticContact CE1-CE1 3.57Å; F50-F52 HydrophobicContact CE1-CE1 3.57Å; F50-F52 AromaticContact CE1-CE2 3.74Å; F50-F52 HydrophobicContact CE1-CE2 3.74Å; F50-F52 AromaticContact CE1-CG 3.93Å; F50-F52 HydrophobicContact CE1-CG 3.93Å; F50-F52 AromaticContact CE1-CZ 3.58Å; F50-F52 HydrophobicContact CE1-CZ 3.58Å; F50-F52 AromaticContact CZ-CD1 3.89Å; F50-F52 HydrophobicContact CZ-CD1 3.89Å; F50-F52 AromaticContact CZ-CE1 3.79Å; F50-F52 HydrophobicContact CZ-CE1 3.79Å; F50-F52 HydrophobicContact CZ-CG 4.42Å; F50-F52 HydrophobicContact CZ-CZ 4.24Å
53V65.6Low63.8Low108 Ų10880.3 Ų80.366%0.65542%0.417SS*.THydrogen-bonded Turntrans-80-33.6175.5-174.40000111.5D51D51-V53 PolarHBondContact O-N 2.77Å; D51-V53 VanDerWaalsContact O-N 3.12Å; D51-V53 PolarHBondContact OD1-N 3.46Å; D51-V53 VanDerWaalsContact OD1-N 3.07Å; D51-V53 WeakPolarHBondContact OD2-CB 3.05Å
54S62.6Low62.5Low46 Ų4682.5 Ų82.532%0.32243%0.425SS..THydrogen-bonded Turntrans-101-13.2-174.1-56.30000114C44 E45 D51C44-S54 WeakPolarHBondContact CA-O 3.41Å; E45-S54 PolarHBondContact N-O 2.73Å; D51-S54 PolarHBondContact O-N 3.09Å; D51-S54 WeakPolarHBondContact OD2-CB 3.11Å; D51-S54 PolarHBondContact OD2-N 2.87Å; D51-S54 PolarHBondContact OD2-OG 3.03Å
55C61.9Low61.4Low4 Ų486 Ų863%0.02744%0.44CS..EExtended strand (participates in β ladder)trans-111.6140.1-177.6-50.70000111.5W42 T43 C44 F50 D51W42-C55 HydrophobicContact CE3-CB 4.02Å; W42-C55 WeakPolarHBondContact CZ3-O 3.45Å; T43-C55 CarbonylContact O-C 3.54Å; T43-C55 WeakPolarHBondContact O-CA 3Å; C44-C55 HydrophobicContact CB-CB 4Å; C44-C55 WeakPolarHBondContact CB-SG 3.49Å; C44-C55 WeakPolarHBondContact SG-CB 3.35Å; C44-C55 CovalentContact SG-SG 2.02Å; C44-C55 PolarHBondContact SG-SG 3.12Å; F50-C55 HydrophobicContact CD2-CB 4.05Å; F50-C55 HydrophobicContact CE2-CB 3.75Å; F50-C55 HydrophobicContact CZ-CB 4.38Å; D51-C55 PolarHBondContact N-SG 3.07Å; D51-C55 VanDerWaalsContact N-SG 3.38Å; D51-C55 WeakPolarHBondContact O-CB 3.41Å; D51-C55 PolarHBondContact O-N 3.18Å; D51-C55 PolarHBondContact O-SG 2.94Å
56K66.5Low60.5Low118 Ų11881 Ų8151%0.51342%0.418SS..EExtended strand (participates in β ladder)trans-122.9142.5178.7-67173.2179.5155.10109.9W42 T43 E45W42-K56 CarbonylContact C-O 3.54Å; W42-K56 WeakPolarHBondContact CA-O 3Å; T43-K56 PolarHBondContact N-O 3.45Å; T43-K56 PolarHBondContact O-N 2.81Å; T43-K56 PolarHBondContact OG1-O 3.33Å; E45-K56 IonicContact OE1-NZ 3.18Å; E45-K56 PolarHBondContact OE1-NZ 2.81Å
57P63.8Low59.6Low31 Ų3176.5 Ų76.520%0.20140%0.398CS..EExtended strand (participates in β ladder)trans-68.9137.2176.527.8-31.6000110.9Q41 W42 L59Q41-P57 CarbonylContact O-C 3.6Å; Q41-P57 WeakPolarHBondContact O-CA 3.03Å; W42-P57 HydrophobicContact CD2-CB 4.07Å; W42-P57 HydrophobicContact CE3-CB 4.47Å; W42-P57 HydrophobicContact CH2-CB 4.39Å; W42-P57 HydrophobicContact CH2-CG 4.19Å; W42-P57 HydrophobicContact CZ2-CB 3.97Å; W42-P57 HydrophobicContact CZ2-CG 4.18Å; W42-P57 HydrophobicContact CZ3-CG 4.47Å; P57-L59 VanDerWaalsContact C-N 3.31Å; P57-L59 HydrophobicContact CB-CD2 4.11Å; P57-L59 HydrophobicContact CB-CG 4.04Å; P57-L59 HydrophobicContact CG-CD1 4.09Å; P57-L59 HydrophobicContact CG-CD2 4.15Å; P57-L59 HydrophobicContact CG-CG 3.92Å; P57-L59 PolarHBondContact O-N 3.49Å
58L65.1Low59.1Low64 Ų6477.6 Ų77.634%0.33539%0.388SS..  trans-78.183.7168.5-107.4168.4000108.3Q41 T43 H60 I62Q41-L58 HydrophobicContact CB-CB 3.98Å; Q41-L58 VanDerWaalsContact CD-CD1 3.42Å; Q41-L58 HydrophobicContact CG-CB 4.12Å; Q41-L58 HydrophobicContact CG-CD1 3.82Å; Q41-L58 VanDerWaalsContact NE2-CD1 3.33Å; Q41-L58 PolarHBondContact O-N 2.91Å; T43-L58 HydrophobicContact CG2-CD1 3.37Å; T43-L58 HydrophobicContact CG2-CG 3.89Å; L58-H60 VanDerWaalsContact C-N 3.28Å; L58-H60 PolarHBondContact O-N 3.26Å; L58-I62 WeakPolarHBondContact O-CD1 3.44Å
59L56.5Low58.5Low43 Ų4377.5 Ų77.523%0.22538%0.378CS..THydrogen-bonded Turntrans-76.4-11-172.9-68.9163.6000113.9P57 K61 I62 Y63 W226P57-L59 VanDerWaalsContact C-N 3.31Å; P57-L59 HydrophobicContact CB-CD2 4.11Å; P57-L59 HydrophobicContact CB-CG 4.04Å; P57-L59 HydrophobicContact CG-CD1 4.09Å; P57-L59 HydrophobicContact CG-CD2 4.15Å; P57-L59 HydrophobicContact CG-CG 3.92Å; P57-L59 PolarHBondContact O-N 3.49Å; L59-K61 VanDerWaalsContact C-N 3.3Å; L59-K61 PolarHBondContact O-N 3.06Å; L59-K61 VanDerWaalsContact O-N 3.14Å; L59-I62 PolarHBondContact O-N 3.32Å; L59-I62 VanDerWaalsContact O-N 3.1Å; L59-Y63 WeakPolarHBondContact O-CB 3.32Å; L59-Y63 PolarHBondContact O-N 3.17Å; L59-W226 WeakPolarHBondContact CD1-O 3.46Å
60H50.5Low57.8Low146 Ų14670.5 Ų70.568%0.67634%0.341SS*.Hα-helixtrans-59.1-36.8-166.5-159.458.3000114.1L58L58-H60 VanDerWaalsContact C-N 3.28Å; L58-H60 PolarHBondContact O-N 3.26Å
61K51.7Low57.4Low161 Ų16172.5 Ų72.570%0.735%0.351SS*.Hα-helixtrans-79.4-39.8176.1-69.1-174.9177.8-178.30112.9L59 Y63L59-K61 VanDerWaalsContact C-N 3.3Å; L59-K61 PolarHBondContact O-N 3.06Å; L59-K61 VanDerWaalsContact O-N 3.14Å; K61-Y63 VanDerWaalsContact C-N 3.34Å
62I51.3Low57.1Low22 Ų2271 Ų7111%0.11334%0.343CS..Hα-helixtrans-70.3-35.4-178.6-65.2126.1000110.8M1 L40 L58 L59 L66M1-I62 HydrophobicContact CE-CB 3.95Å; M1-I62 HydrophobicContact CE-CG1 3.8Å; M1-I62 HydrophobicContact CE-CG2 3.8Å; L40-I62 HydrophobicContact CB-CD1 4.42Å; L40-I62 HydrophobicContact CD2-CD1 3.43Å; L40-I62 VanDerWaalsContact CD2-CD1 3.43Å; L40-I62 HydrophobicContact CD2-CG1 3.61Å; L40-I62 HydrophobicContact CD2-CG2 4.25Å; L40-I62 HydrophobicContact CG-CD1 4.44Å; L58-I62 WeakPolarHBondContact O-CD1 3.44Å; L59-I62 PolarHBondContact O-N 3.32Å; L59-I62 VanDerWaalsContact O-N 3.1Å; I62-L66 WeakPolarHBondContact O-CB 3.47Å; I62-L66 PolarHBondContact O-N 3.41Å
63Y48.2Very low56.9Low87 Ų8766 Ų6634%0.34132%0.321SS..Hα-helixtrans-63.4-44-179.9-176.2-90.8000112L59 K61 L66 K67 L227L59-Y63 WeakPolarHBondContact O-CB 3.32Å; L59-Y63 PolarHBondContact O-N 3.17Å; K61-Y63 VanDerWaalsContact C-N 3.34Å; Y63-L66 PolarHBondContact O-N 2.86Å; Y63-K67 HydrophobicContact CD1-CD 4.46Å; Y63-K67 HydrophobicContact CE1-CD 3.94Å; Y63-K67 WeakPolarHBondContact O-CA 3.3Å; Y63-K67 WeakPolarHBondContact O-CB 3.27Å; Y63-K67 PolarHBondContact O-N 3.48Å; Y63-L227 HydrophobicContact CD2-CD2 3.61Å; Y63-L227 HydrophobicContact CE2-CD2 3.32Å
64E50.6Low56.4Low94 Ų9461 Ų6144%0.43929%0.291SS..Hα-helixtrans-69.3-40.9179.4-69.2-58.5147.200112.4K67 Q68E64-K67 PolarHBondContact O-N 3.28Å; E64-K67 IonicContact OE1-NZ 2.79Å; E64-K67 IonicContact OE2-NZ 2.74Å; E64-Q68 PolarHBondContact O-N 3.46Å
65E52.6Low56.1Low83 Ų8362.2 Ų62.239%0.38829%0.291SS..Hα-helixtrans-64.4-42.9174.3-71.2-176.5-159.900111.3M1 Q68 M69M1-E65 HydrophobicContact CE-CB 3.96Å; M1-E65 VanDerWaalsContact CE-OE2 3.26Å; M1-E65 WeakPolarHBondContact CE-OE2 3.35Å; M1-E65 WeakPolarHBondContact CG-OE2 3.09Å; E65-Q68 PolarHBondContact O-N 2.73Å; E65-M69 PolarHBondContact O-N 3.3Å; E65-M69 VanDerWaalsContact O-N 3.09Å
66L53.5Low56.2Low42 Ų4262.6 Ų62.622%0.2229%0.294CS..Hα-helixtrans-67.6-37.2177.9-173.263.6000112.2I62 Y63 M69 L70 M223I62-L66 WeakPolarHBondContact O-CB 3.47Å; I62-L66 PolarHBondContact O-N 3.41Å; Y63-L66 PolarHBondContact O-N 2.86Å; L66-M69 PolarHBondContact O-N 2.76Å; L66-L70 HydrophobicContact CG-CD1 4.32Å; L66-L70 WeakPolarHBondContact O-CB 3.25Å; L66-L70 VanDerWaalsContact O-CG 3.27Å; L66-L70 WeakPolarHBondContact O-CG 3.27Å; L66-L70 PolarHBondContact O-N 2.97Å; L66-M223 HydrophobicContact CD1-CE 3.62Å; L66-M223 HydrophobicContact CD2-CE 3.32Å; L66-M223 HydrophobicContact CG-CE 3.47Å; L66-M223 VanDerWaalsContact CG-CE 3.47Å
67K52.3Low56Low76 Ų7662.3 Ų62.333%0.3330%0.298SS..Hα-helixtrans-66.1-45175.9174.9-179.7170.8-162.40111.3Y63 E64 M69 L70 H71Y63-K67 HydrophobicContact CD1-CD 4.46Å; Y63-K67 HydrophobicContact CE1-CD 3.94Å; Y63-K67 WeakPolarHBondContact O-CA 3.3Å; Y63-K67 WeakPolarHBondContact O-CB 3.27Å; Y63-K67 PolarHBondContact O-N 3.48Å; E64-K67 PolarHBondContact O-N 3.28Å; E64-K67 IonicContact OE1-NZ 2.79Å; E64-K67 IonicContact OE2-NZ 2.74Å; K67-M69 VanDerWaalsContact C-N 3.26Å; K67-M69 PolarHBondContact O-N 2.92Å; K67-L70 PolarHBondContact O-N 2.99Å; K67-H71 WeakPolarHBondContact O-CB 3.46Å; K67-H71 PolarHBondContact O-CD2 2.93Å; K67-H71 PolarHBondContact O-N 3.36Å
68Q56.8Low55.5Low80 Ų8064.9 Ų64.937%0.37431%0.307SS..Hα-helixtrans-60.3-42174.8-177.162.65800110.5E64 E65 H71 D72E64-Q68 PolarHBondContact O-N 3.46Å; E65-Q68 PolarHBondContact O-N 2.73Å; Q68-H71 WeakPolarHBondContact O-CB 3.37Å; Q68-H71 PolarHBondContact O-N 2.82Å; Q68-D72 PolarHBondContact NE2-OD1 3.06Å; Q68-D72 PolarHBondContact O-N 3.48Å
69M55.8Low54.6Low36 Ų3664.4 Ų64.418%0.17731%0.312CS..Hα-helixtrans-66.7-40.4177.8-162.5-178.1-56.800113L29 Y33 E65 L66 K67 H71 D72 L73L29-M69 HydrophobicContact CD2-CE 3.74Å; L29-M69 HydrophobicContact CD2-SD 3.01Å; L29-M69 WeakPolarHBondContact CD2-SD 3.4Å; L29-M69 HydrophobicContact CG-SD 4.48Å; Y33-M69 HydrophobicContact CE2-CE 4.16Å; E65-M69 PolarHBondContact O-N 3.3Å; E65-M69 VanDerWaalsContact O-N 3.09Å; L66-M69 PolarHBondContact O-N 2.76Å; K67-M69 VanDerWaalsContact C-N 3.26Å; K67-M69 PolarHBondContact O-N 2.92Å; M69-H71 VanDerWaalsContact C-N 3.3Å; M69-H71 PolarHBondContact O-N 2.94Å; M69-D72 PolarHBondContact O-N 3.24Å; M69-L73 HydrophobicContact CG-CD1 3.87Å; M69-L73 HydrophobicContact CG-CG 4.33Å; M69-L73 WeakPolarHBondContact O-CB 3.38Å; M69-L73 VanDerWaalsContact O-CG 3.25Å; M69-L73 WeakPolarHBondContact O-CG 3.41Å; M69-L73 PolarHBondContact O-N 3.28Å; M69-L73 HydrophobicContact SD-CD1 4.36Å
70L54.5Low53.6Low19 Ų1971.7 Ų71.710%0.09934%0.337CS..Hα-helixtrans-62.5-38.7173.1-79.2166.6000111.9L66 K67 L73 V74 Y219 Y220 M223L66-L70 HydrophobicContact CG-CD1 4.32Å; L66-L70 WeakPolarHBondContact O-CB 3.25Å; L66-L70 VanDerWaalsContact O-CG 3.27Å; L66-L70 WeakPolarHBondContact O-CG 3.27Å; L66-L70 PolarHBondContact O-N 2.97Å; K67-L70 PolarHBondContact O-N 2.99Å; L70-L73 PolarHBondContact O-N 2.83Å; L70-V74 WeakPolarHBondContact O-CB 3.01Å; L70-V74 PolarHBondContact O-N 2.91Å; L70-Y219 HydrophobicContact CD2-CE1 4.38Å; L70-Y220 HydrophobicContact CD2-CE1 3.95Å; L70-M223 HydrophobicContact CD1-CE 3.63Å; L70-M223 HydrophobicContact CD1-SD 4.04Å; L70-M223 HydrophobicContact CD2-CE 4.21Å; L70-M223 HydrophobicContact CD2-SD 3.74Å; L70-M223 HydrophobicContact CG-CE 4.16Å; L70-M223 HydrophobicContact CG-SD 4.33Å
71H57.9Low52.9Low77 Ų7774.9 Ų74.936%0.35634%0.343SS..Iπ-helixtrans-61.9-45.9173.7-87.7-67000111.5K67 Q68 M69 F75 C76K67-H71 WeakPolarHBondContact O-CB 3.46Å; K67-H71 PolarHBondContact O-CD2 2.93Å; K67-H71 PolarHBondContact O-N 3.36Å; Q68-H71 WeakPolarHBondContact O-CB 3.37Å; Q68-H71 PolarHBondContact O-N 2.82Å; M69-H71 VanDerWaalsContact C-N 3.3Å; M69-H71 PolarHBondContact O-N 2.94Å; H71-F75 CarbonylContact O-C 3.54Å; H71-F75 VanDerWaalsContact O-C 3.29Å; H71-F75 WeakPolarHBondContact O-CA 3.41Å; H71-F75 PolarHBondContact O-N 3.14Å; H71-F75 VanDerWaalsContact O-N 3.09Å; H71-C76 WeakPolarHBondContact O-CA 3.42Å; H71-C76 PolarHBondContact O-N 2.81Å
72D58.8Low51.9Low32 Ų3274.2 Ų74.217%0.17135%0.345CS..Iπ-helixtrans-64.4-42.5178.4-68.66.2000111.5Q68 M69 E97 K100Q68-D72 PolarHBondContact NE2-OD1 3.06Å; Q68-D72 PolarHBondContact O-N 3.48Å; M69-D72 PolarHBondContact O-N 3.24Å; D72-E97 WeakPolarHBondContact O-CB 3.36Å; D72-E97 PolarHBondContact O-N 2.97Å; D72-K100 HydrophobicContact CB-CD 4.35Å; D72-K100 IonicContact OD2-NZ 2.73Å; D72-K100 PolarHBondContact OD2-NZ 3.46Å
73L57.6Low50.9Low16 Ų1679.7 Ų79.78%0.08438%0.38CS..Iπ-helixtrans-80.8-30-172.8-69.7175.4000114.8M69 L70 K100M69-L73 HydrophobicContact CG-CD1 3.87Å; M69-L73 HydrophobicContact CG-CG 4.33Å; M69-L73 WeakPolarHBondContact O-CB 3.38Å; M69-L73 VanDerWaalsContact O-CG 3.25Å; M69-L73 WeakPolarHBondContact O-CG 3.41Å; M69-L73 PolarHBondContact O-N 3.28Å; M69-L73 HydrophobicContact SD-CD1 4.36Å; L70-L73 PolarHBondContact O-N 2.83Å; L73-K100 HydrophobicContact CD2-CB 4.24Å; L73-K100 WeakPolarHBondContact CD2-O 3.18Å
74V55.7Low50Low4 Ų478.6 Ų78.62%0.02440%0.395CS..Iπ-helixtrans-124.1-21.5-168.5-175.60000114.2L70 L94 S95 L216 Y220L70-V74 WeakPolarHBondContact O-CB 3.01Å; L70-V74 PolarHBondContact O-N 2.91Å; V74-L94 HydrophobicContact CG1-CD2 3.46Å; V74-L94 VanDerWaalsContact CG1-CD2 3.46Å; V74-S95 CarbonylContact C-O 3.6Å; V74-S95 VanDerWaalsContact CA-O 3.31Å; V74-S95 WeakPolarHBondContact CA-O 3.04Å; V74-S95 PolarHBondContact O-N 2.73Å; V74-L216 HydrophobicContact CG1-CD1 3.97Å; V74-L216 HydrophobicContact CG1-CD2 4.07Å; V74-L216 HydrophobicContact CG1-CG 4.46Å; V74-Y220 WeakPolarHBondContact CB-OH 3.46Å; V74-Y220 HydrophobicContact CG1-CE2 3.81Å; V74-Y220 WeakPolarHBondContact CG1-OH 2.99Å; V74-Y220 HydrophobicContact CG2-CE2 4.27Å; V74-Y220 WeakPolarHBondContact CG2-OH 3.33Å
75F57.3Low49.1Very low72 Ų7281.8 Ų81.832%0.31642%0.415SS..Iπ-helixtrans-124-1.4-177.1-63.1-65.8000113.3H71 N77 Y92 S95 Y220H71-F75 CarbonylContact O-C 3.54Å; H71-F75 VanDerWaalsContact O-C 3.29Å; H71-F75 WeakPolarHBondContact O-CA 3.41Å; H71-F75 PolarHBondContact O-N 3.14Å; H71-F75 VanDerWaalsContact O-N 3.09Å; F75-N77 PolarHBondContact O-N 3.11Å; F75-Y92 HydrophobicContact CE1-CD1 4.35Å; F75-S95 PolarHBondContact N-O 3.42Å; F75-S95 PolarHBondContact O-OG 3.35Å; F75-Y220 WeakPolarHBondContact CE2-OH 3.05Å
76C64.3Low48.1Very low12 Ų1287.3 Ų87.38%0.08144%0.441CS..  trans3.198.6-171.9-175.50000112.3H71 S95 C96 E97 C125H71-C76 WeakPolarHBondContact O-CA 3.42Å; H71-C76 PolarHBondContact O-N 2.81Å; C76-S95 PolarHBondContact N-OG 3.01Å; C76-C96 VanDerWaalsContact CB-C 3.48Å; C76-E97 HydrophobicContact CB-CB 4.26Å; C76-E97 VanDerWaalsContact SG-CA 3.56Å; C76-C125 HydrophobicContact CB-CB 3.66Å; C76-C125 WeakPolarHBondContact CB-SG 3.34Å; C76-C125 PolarHBondContact O-SG 3.06Å; C76-C125 WeakPolarHBondContact SG-CA 3.31Å; C76-C125 WeakPolarHBondContact SG-CB 3.3Å; C76-C125 CovalentContact SG-SG 2.03Å; C76-C125 PolarHBondContact SG-SG 3.04Å
77N60.4Low47.1Very low112 Ų11293.8 Ų93.860%0.59947%0.47SS*.  trans-98.1108.8-177-168.1-3.9000109.6F75 A79F75-N77 PolarHBondContact O-N 3.11Å; N77-A79 PolarHBondContact O-N 3.45Å; N77-A79 PolarHBondContact OD1-N 2.85Å
78E54.2Low46.1Very low85 Ų8598.8 Ų98.840%0.39749%0.494SS..  trans-71.1-9.8176.3-99163-163.400113.9D123 K124 C125E78-D123 WeakPolarHBondContact OE1-CA 3.37Å; E78-D123 WeakPolarHBondContact OE1-CB 3.21Å; E78-K124 HydrophobicContact CG-CB 4.33Å; E78-K124 PolarHBondContact OE1-N 3.03Å; E78-C125 HydrophobicContact CG-CB 4.43Å; E78-C125 VanDerWaalsContact CG-SG 3.55Å; E78-C125 WeakPolarHBondContact OE1-CB 3.45Å; E78-C125 PolarHBondContact OE1-N 3.32Å
79A46.3Very low44.8Very low54 Ų54104.2 Ų104.245%0.44652%0.517SS..  trans-106.483.8-174.900000113N77 W81N77-A79 PolarHBondContact O-N 3.45Å; N77-A79 PolarHBondContact OD1-N 2.85Å; A79-W81 VanDerWaalsContact C-N 3.28Å
80R35.8Very low43.5Very low196 Ų196105 Ų10574%0.7453%0.53SS*.  trans-92.843.7151.6-97.8-165.7-171.8176.25.5110.9
81W35Very low42.5Very low212 Ų212113.6 Ų113.680%0.80357%0.566SS**  trans-140.5105172.6-53.2-57.3000111.7A79A79-W81 VanDerWaalsContact C-N 3.28Å
82I31.2Very low41.8Very low147 Ų147119.3 Ų119.375%0.75459%0.586SS**  60.8114.6127.4-57.4166.8000117
83V31Very low41.2Very low138 Ų138124.2 Ų124.284%0.83661%0.605SS**  trans69.8105.5150.1-178.10000113.6
84G28.5Very low41.1Very low64 Ų64124.5 Ų124.566%0.6661%0.607SS**  97.777.575.200000108.1
85D31.7Very low41.5Very low160 Ų160125.5 Ų125.586%0.85661%0.614SS**  trans-175.9138144.2-106.5-27.5000109.8E87D85-E87 PolarHBondContact O-N 3.29Å
86E30.9Very low42Very low200 Ų200122.1 Ų122.194%0.93560%0.599SS**THydrogen-bonded Turntrans-71.838.1-165-64.1-159.1135.800116.1
87E33.7Very low42.4Very low178 Ų178122.8 Ų122.883%0.83260%0.601SS**THydrogen-bonded Turntrans-135.612.4-174.3-120.8-174.2174.400117.5D85 K89D85-E87 PolarHBondContact O-N 3.29Å; E87-K89 PolarHBondContact O-N 2.99Å
88Q31.3Very low43.1Very low180 Ų180119.5 Ų119.584%0.84159%0.585SS**  trans-76.677.8164.4-71.3-165.9-0.700110A90Q88-A90 PolarHBondContact O-N 2.88Å
89K29.1Very low43.9Very low194 Ų194122.2 Ų122.284%0.84360%0.602SS**  trans-43101.9147.5-83.2177.9178.7169.60105.6E87 K91E87-K89 PolarHBondContact O-N 2.99Å; K89-K91 VanDerWaalsContact C-N 3.33Å; K89-K91 PolarHBondContact O-N 3.32Å
90A27.9Very low44.9Very low54 Ų54124.3 Ų124.345%0.44660%0.602SS.*  trans-46.4105.6169.700000106.7Q88 Y92Q88-A90 PolarHBondContact O-N 2.88Å; A90-Y92 HydrophobicContact CB-CD1 4.29Å; A90-Y92 HydrophobicContact CB-CD2 3.4Å; A90-Y92 VanDerWaalsContact CB-CD2 3.4Å; A90-Y92 HydrophobicContact CB-CE1 4.13Å; A90-Y92 HydrophobicContact CB-CE2 3.22Å; A90-Y92 HydrophobicContact CB-CG 3.95Å; A90-Y92 WeakPolarHBondContact O-CD2 3.41Å; A90-Y92 PolarHBondContact O-N 2.78Å
91K33.6Very low46.3Very low199 Ų199115.8 Ų115.887%0.86557%0.573SS**  trans-64.483.2156.9-88.3-178.5175.4176.60103.2K89 K93K89-K91 VanDerWaalsContact C-N 3.33Å; K89-K91 PolarHBondContact O-N 3.32Å; K91-K93 PolarHBondContact O-N 2.86Å
92Y43.7Very low47.7Very low197 Ų197106.2 Ų106.277%0.77354%0.538SS*.  trans-68.153.8169.5-73.5-77.1000108.7F75 A90F75-Y92 HydrophobicContact CE1-CD1 4.35Å; A90-Y92 HydrophobicContact CB-CD1 4.29Å; A90-Y92 HydrophobicContact CB-CD2 3.4Å; A90-Y92 VanDerWaalsContact CB-CD2 3.4Å; A90-Y92 HydrophobicContact CB-CE1 4.13Å; A90-Y92 HydrophobicContact CB-CE2 3.22Å; A90-Y92 HydrophobicContact CB-CG 3.95Å; A90-Y92 WeakPolarHBondContact O-CD2 3.41Å; A90-Y92 PolarHBondContact O-N 2.78Å
93K46.8Very low49.5Very low134 Ų134100.7 Ų100.758%0.58351%0.51SS*.  trans-84.5127.2162.6-166.1-177.6177.6-161.80104.3K91 S95K91-K93 PolarHBondContact O-N 2.86Å; K93-S95 PolarHBondContact O-N 2.03Å
94L55.6Low51.1Low22 Ų2296.3 Ų96.312%0.11548%0.481CS..  trans-58.9109.5175.6-69.3161.6000108.3V74 V211 M213 L216V74-L94 HydrophobicContact CG1-CD2 3.46Å; V74-L94 VanDerWaalsContact CG1-CD2 3.46Å; L94-V211 HydrophobicContact CD1-CB 4.37Å; L94-V211 HydrophobicContact CD1-CG1 3.79Å; L94-V211 HydrophobicContact CD1-CG2 4.25Å; L94-M213 HydrophobicContact CD1-SD 3.59Å; L94-M213 VanDerWaalsContact CD1-SD 3.59Å; L94-L216 HydrophobicContact CD1-CD1 4.37Å; L94-L216 HydrophobicContact CD1-CD2 3.72Å; L94-L216 HydrophobicContact CD1-CG 4.48Å; L94-L216 HydrophobicContact CD2-CD1 4.06Å; L94-L216 HydrophobicContact CD2-CD2 3.23Å; L94-L216 HydrophobicContact CD2-CG 4.28Å; L94-L216 HydrophobicContact CG-CD2 4.11Å
95S62.2Low52.6Low26 Ų2694.9 Ų94.918%0.18246%0.461CS..EExtended strand (participates in β ladder)trans-109.1164.7176560000108.8V74 F75 C76 K93 G126V74-S95 CarbonylContact C-O 3.6Å; V74-S95 VanDerWaalsContact CA-O 3.31Å; V74-S95 WeakPolarHBondContact CA-O 3.04Å; V74-S95 PolarHBondContact O-N 2.73Å; F75-S95 PolarHBondContact N-O 3.42Å; F75-S95 PolarHBondContact O-OG 3.35Å; C76-S95 PolarHBondContact N-OG 3.01Å; K93-S95 PolarHBondContact O-N 2.03Å; S95-G126 CarbonylContact C-O 3.58Å; S95-G126 WeakPolarHBondContact CA-O 3.46Å; S95-G126 WeakPolarHBondContact CB-O 3.03Å
96C68.2Low54Low0 Ų088 Ų880%043%0.425CS..EExtended strand (participates in β ladder)trans-147.3143.3-17745.70000109C76 V98 A101 C116 C125 G126 W128C76-C96 VanDerWaalsContact CB-C 3.48Å; C96-V98 PolarHBondContact O-N 2.81Å; C96-A101 HydrophobicContact CB-CB 3.93Å; C96-C116 HydrophobicContact CB-CB 3.8Å; C96-C116 WeakPolarHBondContact CB-SG 3.17Å; C96-C116 PolarHBondContact O-SG 3.33Å; C96-C116 VanDerWaalsContact SG-CA 3.51Å; C96-C116 WeakPolarHBondContact SG-CB 3.29Å; C96-C116 CovalentContact SG-SG 2Å; C96-C116 PolarHBondContact SG-SG 2.6Å; C96-C125 CarbonylContact O-C 3.54Å; C96-C125 WeakPolarHBondContact O-CA 3.21Å; C96-G126 PolarHBondContact N-O 2Å; C96-G126 PolarHBondContact O-N 2.76Å; C96-W128 HydrophobicContact CB-CD2 4.23Å; C96-W128 VanDerWaalsContact CB-CE2 3.48Å; C96-W128 HydrophobicContact CB-CH2 4.24Å; C96-W128 HydrophobicContact CB-CZ2 3.49Å; C96-W128 VanDerWaalsContact CB-CZ2 3.49Å
97E73.2Confident55.1Low27 Ų2780.1 Ų80.113%0.12639%0.393CS..EExtended strand (participates in β ladder)trans-79.3111174.4-174174.9169.100108.3D72 C76 D99 K100 A101 K124D72-E97 WeakPolarHBondContact O-CB 3.36Å; D72-E97 PolarHBondContact O-N 2.97Å; C76-E97 HydrophobicContact CB-CB 4.26Å; C76-E97 VanDerWaalsContact SG-CA 3.56Å; E97-D99 PolarHBondContact O-N 3.3Å; E97-D99 VanDerWaalsContact O-N 3.14Å; E97-K100 HydrophobicContact CB-CB 4.29Å; E97-K100 VanDerWaalsContact CD-CE 3.45Å; E97-K100 VanDerWaalsContact CD-NZ 3.27Å; E97-K100 HydrophobicContact CG-CB 4.37Å; E97-K100 HydrophobicContact CG-CD 4.42Å; E97-K100 HydrophobicContact CG-CG 4.2Å; E97-K100 CarbonylContact O-C 3.55Å; E97-K100 PolarHBondContact O-N 2.93Å; E97-K100 WeakPolarHBondContact OE1-CE 3.45Å; E97-K100 IonicContact OE1-NZ 3.6Å; E97-K100 PolarHBondContact OE1-NZ 2.97Å; E97-K100 VanDerWaalsContact OE2-CD 3.27Å; E97-K100 WeakPolarHBondContact OE2-CD 3.1Å; E97-K100 VanDerWaalsContact OE2-CE 3.3Å; E97-K100 WeakPolarHBondContact OE2-CE 3.09Å; E97-K100 IonicContact OE2-NZ 3.89Å; E97-K100 PolarHBondContact OE2-NZ 3.48Å; E97-A101 WeakPolarHBondContact O-CB 3.42Å; E97-A101 PolarHBondContact O-N 3.27Å; E97-K124 WeakPolarHBondContact CA-O 3.44Å
98V74.6Confident56.3Low42 Ų4278.3 Ų78.326%0.25539%0.385SS..THydrogen-bonded Turntrans-58-35.5-168.7169.70000112.7C96 K100 C116 L118 K124C96-V98 PolarHBondContact O-N 2.81Å; V98-K100 VanDerWaalsContact C-N 3.3Å; V98-K100 PolarHBondContact O-N 3.09Å; V98-C116 HydrophobicContact CG2-CB 4.09Å; V98-C116 WeakPolarHBondContact CG2-SG 3.29Å; V98-L118 HydrophobicContact CB-CD2 3.93Å; V98-L118 HydrophobicContact CB-CG 4.14Å; V98-L118 HydrophobicContact CG1-CG 4.31Å; V98-L118 HydrophobicContact CG2-CD2 3.4Å; V98-L118 VanDerWaalsContact CG2-CD2 3.4Å; V98-L118 HydrophobicContact CG2-CG 3.68Å; V98-K124 PolarHBondContact N-O 2.97Å; V98-K124 VanDerWaalsContact N-O 3.13Å
99D71.4Confident57.8Low142 Ų14272 Ų7276%0.75936%0.357SS*.THydrogen-bonded Turntrans-75-18.4179.8-69.8-30.2000113.7E97E97-D99 PolarHBondContact O-N 3.3Å; E97-D99 VanDerWaalsContact O-N 3.14Å
100K67Low59.6Low99 Ų9965.9 Ų65.943%0.4334%0.342SS..THydrogen-bonded Turntrans-112.3-23.9-177.6-62.9-171.3-168.4144.40113.7D72 L73 E97 V98 P102D72-K100 HydrophobicContact CB-CD 4.35Å; D72-K100 IonicContact OD2-NZ 2.73Å; D72-K100 PolarHBondContact OD2-NZ 3.46Å; L73-K100 HydrophobicContact CD2-CB 4.24Å; L73-K100 WeakPolarHBondContact CD2-O 3.18Å; E97-K100 HydrophobicContact CB-CB 4.29Å; E97-K100 VanDerWaalsContact CD-CE 3.45Å; E97-K100 VanDerWaalsContact CD-NZ 3.27Å; E97-K100 HydrophobicContact CG-CB 4.37Å; E97-K100 HydrophobicContact CG-CD 4.42Å; E97-K100 HydrophobicContact CG-CG 4.2Å; E97-K100 CarbonylContact O-C 3.55Å; E97-K100 PolarHBondContact O-N 2.93Å; E97-K100 WeakPolarHBondContact OE1-CE 3.45Å; E97-K100 IonicContact OE1-NZ 3.6Å; E97-K100 PolarHBondContact OE1-NZ 2.97Å; E97-K100 VanDerWaalsContact OE2-CD 3.27Å; E97-K100 WeakPolarHBondContact OE2-CD 3.1Å; E97-K100 VanDerWaalsContact OE2-CE 3.3Å; E97-K100 WeakPolarHBondContact OE2-CE 3.09Å; E97-K100 IonicContact OE2-NZ 3.89Å; E97-K100 PolarHBondContact OE2-NZ 3.48Å; V98-K100 VanDerWaalsContact C-N 3.3Å; V98-K100 PolarHBondContact O-N 3.09Å; K100-P102 WeakPolarHBondContact O-CD 3.39Å
101A66Low61.6Low16 Ų1665.6 Ų65.613%0.13234%0.335CS..PPolyproline II helixtrans-67.6119-174.300000110.8C96 E97 C116 W128C96-A101 HydrophobicContact CB-CB 3.93Å; E97-A101 WeakPolarHBondContact O-CB 3.42Å; E97-A101 PolarHBondContact O-N 3.27Å; A101-C116 HydrophobicContact CB-CB 3.48Å; A101-C116 VanDerWaalsContact CB-CB 3.48Å; A101-W128 HydrophobicContact CB-CH2 3.78Å; A101-W128 HydrophobicContact CB-CZ2 4.25Å; A101-W128 HydrophobicContact CB-CZ3 4.45Å
102P63.9Low63.2Low12 Ų1261.6 Ų61.68%0.07831%0.314CS..PPolyproline II helixtrans-73.7157.7171.231.8-32.9000110.3I28 K100 I104 W128I28-P102 HydrophobicContact CD1-CG 3.47Å; I28-P102 VanDerWaalsContact CD1-CG 3.47Å; I28-P102 HydrophobicContact CG1-CG 3.98Å; K100-P102 WeakPolarHBondContact O-CD 3.39Å; P102-I104 PolarHBondContact O-N 3.4Å; P102-W128 WeakPolarHBondContact O-CH2 2.94Å; P102-W128 WeakPolarHBondContact O-CZ3 3.44Å
103L68.7Low64.5Low31 Ų3153.4 Ų53.416%0.16228%0.282CS..PPolyproline II helixtrans-65.7129.9165.7-59.8-178.3000109.4Y113 Y114 E115 F139 Q144L103-Y113 HydrophobicContact CB-CD2 4.33Å; L103-Y113 HydrophobicContact CD1-CD2 4.17Å; L103-Y113 HydrophobicContact CD1-CE2 4.13Å; L103-Y113 HydrophobicContact CD2-CD2 4.02Å; L103-Y113 HydrophobicContact CD2-CE2 4.06Å; L103-Y113 HydrophobicContact CG-CD2 4.41Å; L103-Y114 VanDerWaalsContact CA-O 3.32Å; L103-Y114 WeakPolarHBondContact CA-O 3.42Å; L103-E115 HydrophobicContact CD2-CB 3.54Å; L103-E115 HydrophobicContact CD2-CG 3.55Å; L103-F139 HydrophobicContact CB-CE1 4.37Å; L103-F139 HydrophobicContact CB-CE2 3.9Å; L103-F139 HydrophobicContact CB-CZ 3.41Å; L103-F139 VanDerWaalsContact CB-CZ 3.41Å; L103-F139 HydrophobicContact CD1-CE2 3.73Å; L103-F139 HydrophobicContact CD1-CZ 4.09Å; L103-F139 HydrophobicContact CG-CE2 4.49Å; L103-F139 HydrophobicContact CG-CZ 4.42Å; L103-Q144 HydrophobicContact CD1-CB 4.28Å; L103-Q144 WeakPolarHBondContact CD1-O 3.39Å; L103-Q144 PolarHBondContact O-NE2 3.37Å; L103-Q144 VanDerWaalsContact O-NE2 3.13Å
104I66Low65.6Low45 Ų4548.4 Ų48.423%0.23126%0.26CS..EExtended strand (participates in β ladder)trans-106.4127.1-176.5-58.4177.8000109.2P102 Y113 Y114 W128P102-I104 PolarHBondContact O-N 3.4Å; I104-Y113 CarbonylContact O-C 3.4Å; I104-Y113 WeakPolarHBondContact O-CA 3.49Å; I104-Y113 WeakPolarHBondContact O-CB 3.39Å; I104-Y114 PolarHBondContact N-O 3.14Å; I104-Y114 PolarHBondContact O-N 2.93Å; I104-W128 HydrophobicContact CD1-CD2 4.45Å; I104-W128 HydrophobicContact CD1-CE3 4.23Å; I104-W128 HydrophobicContact CD1-CH2 3.32Å; I104-W128 HydrophobicContact CD1-CZ2 3.61Å; I104-W128 HydrophobicContact CD1-CZ3 3.67Å; I104-W128 HydrophobicContact CG1-CH2 3.79Å; I104-W128 HydrophobicContact CG1-CZ3 3.85Å
105S58.4Low66.7Low35 Ų3550.9 Ų50.925%0.24527%0.271CS..EExtended strand (participates in β ladder)trans-68.6141174.353.70000111.8
106D61Low67.3Low16 Ų1650 Ų509%0.08627%0.265CS..  trans-73.9126.2170.2-170.1-54.5000110.7H108 N109 R112 Y114D106-H108 PolarHBondContact O-N 3.13Å; D106-H108 WeakPolarHBondContact OD1-CA 3.12Å; D106-H108 PolarHBondContact OD1-N 3.34Å; D106-N109 PolarHBondContact O-N 3.18Å; D106-N109 PolarHBondContact OD1-N 3.07Å; D106-R112 HydrophobicContact CB-CB 3.7Å; D106-R112 WeakPolarHBondContact CB-O 3.41Å; D106-R112 PolarHBondContact N-O 3.43Å; D106-Y114 HydrophobicContact CB-CE2 3.78Å; D106-Y114 WeakPolarHBondContact OD2-CE2 3.19Å; D106-Y114 PolarHBondContact OD2-OH 2.77Å
107A54.5Low67.9Low33 Ų3353.2 Ų53.227%0.27328%0.28SS..SBendtrans-64.6-23.9-177.300000113.7A215 Q218A107-A215 HydrophobicContact CB-CB 4.18Å; A107-Q218 VanDerWaalsContact CB-OE1 3.28Å
108H58.4Low68.4Low141 Ų14155.3 Ų55.365%0.65329%0.291SS*.SBendtrans-104-15.8-176.1-57.2-66.9000112.6D106D106-H108 PolarHBondContact O-N 3.13Å; D106-H108 WeakPolarHBondContact OD1-CA 3.12Å; D106-H108 PolarHBondContact OD1-N 3.34Å
109N62.7Low68.2Low48 Ų4857.4 Ų57.426%0.25730%0.301SS..  trans-143.9105.6-175.6-170.1-11.7000112.9D106 T111 R112D106-N109 PolarHBondContact O-N 3.18Å; D106-N109 PolarHBondContact OD1-N 3.07Å; N109-T111 PolarHBondContact ND2-OG1 3.1Å; N109-T111 PolarHBondContact O-N 3.21Å; N109-T111 WeakPolarHBondContact OD1-CB 3.4Å; N109-T111 PolarHBondContact OD1-N 3.44Å; N109-T111 PolarHBondContact OD1-OG1 2.89Å; N109-R112 HydrophobicContact CB-CB 4.22Å; N109-R112 HydrophobicContact CB-CG 4.26Å; N109-R112 PolarHBondContact O-N 3.05Å
110A67.3Low68.4Low65 Ų6555 Ų5554%0.53729%0.289SS..THydrogen-bonded Turntrans-62-12.7178.500000114.9T138 F139A110-T138 HydrophobicContact CB-CG2 4.34Å; A110-T138 CarbonylContact O-C 3.48Å; A110-T138 WeakPolarHBondContact O-CA 3.33Å; A110-F139 PolarHBondContact O-N 3.33Å
111T71.3Confident68.4Low48 Ų4856.8 Ų56.829%0.29431%0.31SS..THydrogen-bonded Turntrans-91.4-3.8174.967.70000112.8N109 T132 C133 E137N109-T111 PolarHBondContact ND2-OG1 3.1Å; N109-T111 PolarHBondContact O-N 3.21Å; N109-T111 WeakPolarHBondContact OD1-CB 3.4Å; N109-T111 PolarHBondContact OD1-N 3.44Å; N109-T111 PolarHBondContact OD1-OG1 2.89Å; T111-T132 CarbonylContact O-C 3.41Å; T111-T132 WeakPolarHBondContact O-CA 3.39Å; T111-C133 WeakPolarHBondContact O-CB 3.37Å; T111-C133 PolarHBondContact O-N 2.83Å; T111-E137 WeakPolarHBondContact CG2-O 3.39Å
112R66.8Low68.5Low115 Ų11559.5 Ų59.543%0.43434%0.339SS..EExtended strand (participates in β ladder)trans-114.9146.2-178.8-70.9-177.1179.6172.7-1.1111.8D106 N109 H131 T132D106-R112 HydrophobicContact CB-CB 3.7Å; D106-R112 WeakPolarHBondContact CB-O 3.41Å; D106-R112 PolarHBondContact N-O 3.43Å; N109-R112 HydrophobicContact CB-CB 4.22Å; N109-R112 HydrophobicContact CB-CG 4.26Å; N109-R112 PolarHBondContact O-N 3.05Å; R112-H131 VanDerWaalsContact CA-O 3.26Å; R112-H131 WeakPolarHBondContact CA-O 3.01Å; R112-T132 HydrophobicContact CG-CG2 4.36Å
113Y70.6Confident68.9Low24 Ų2461.5 Ų61.59%0.09435%0.35CS..EExtended strand (participates in β ladder)trans-141.8161.3173.265.4-83000109.8L103 I104 E115 H131 F139 C146L103-Y113 HydrophobicContact CB-CD2 4.33Å; L103-Y113 HydrophobicContact CD1-CD2 4.17Å; L103-Y113 HydrophobicContact CD1-CE2 4.13Å; L103-Y113 HydrophobicContact CD2-CD2 4.02Å; L103-Y113 HydrophobicContact CD2-CE2 4.06Å; L103-Y113 HydrophobicContact CG-CD2 4.41Å; I104-Y113 CarbonylContact O-C 3.4Å; I104-Y113 WeakPolarHBondContact O-CA 3.49Å; I104-Y113 WeakPolarHBondContact O-CB 3.39Å; Y113-E115 HydrophobicContact CE2-CB 4.38Å; Y113-H131 HydrophobicContact CD1-CB 4.02Å; Y113-H131 HydrophobicContact CD2-CB 3.99Å; Y113-H131 HydrophobicContact CE1-CB 3.52Å; Y113-H131 HydrophobicContact CE2-CB 3.52Å; Y113-H131 HydrophobicContact CG-CB 4.23Å; Y113-H131 AromaticContact CZ-CG 4Å; Y113-H131 PolarHBondContact N-O 2.83Å; Y113-H131 PolarHBondContact O-N 2.95Å; Y113-F139 HydrophobicContact CD1-CB 4.35Å; Y113-F139 AromaticContact CD1-CD2 3.68Å; Y113-F139 HydrophobicContact CD1-CD2 3.68Å; Y113-F139 HydrophobicContact CD1-CE2 4.32Å; Y113-F139 HydrophobicContact CD1-CG 4.15Å; Y113-F139 HydrophobicContact CD2-CD2 4.29Å; Y113-F139 HydrophobicContact CD2-CE2 4.12Å; Y113-F139 HydrophobicContact CE1-CD2 4.44Å; Y113-F139 AromaticContact CG-CD2 3.59Å; Y113-F139 HydrophobicContact CG-CD2 3.59Å; Y113-F139 AromaticContact CG-CE2 3.85Å; Y113-F139 HydrophobicContact CG-CE2 3.85Å; Y113-F139 HydrophobicContact CG-CG 4.03Å; Y113-F139 HydrophobicContact CG-CZ 4.48Å; Y113-C146 WeakPolarHBondContact CE1-SG 3.2Å
114Y69.1Low69.1Low29 Ų2966.7 Ų66.711%0.11437%0.371CS..EExtended strand (participates in β ladder)trans-110.1131.2175.8-61-94.5000109L103 I104 D106 S129 A130L103-Y114 VanDerWaalsContact CA-O 3.32Å; L103-Y114 WeakPolarHBondContact CA-O 3.42Å; I104-Y114 PolarHBondContact N-O 3.14Å; I104-Y114 PolarHBondContact O-N 2.93Å; D106-Y114 HydrophobicContact CB-CE2 3.78Å; D106-Y114 WeakPolarHBondContact OD2-CE2 3.19Å; D106-Y114 PolarHBondContact OD2-OH 2.77Å; Y114-S129 CarbonylContact C-O 3.58Å; Y114-S129 VanDerWaalsContact CA-O 3.27Å; Y114-S129 WeakPolarHBondContact CA-O 3.38Å; Y114-A130 HydrophobicContact CD1-CB 4.02Å; Y114-A130 HydrophobicContact CE1-CB 3.74Å
115E78.4Confident69.5Low75 Ų7565.2 Ų65.235%0.3537%0.365SS..EExtended strand (participates in β ladder)trans-114.4147.9174.3-176.7166.6-173.400109.2L103 Y113 W128 S129 H131L103-E115 HydrophobicContact CD2-CB 3.54Å; L103-E115 HydrophobicContact CD2-CG 3.55Å; Y113-E115 HydrophobicContact CE2-CB 4.38Å; E115-W128 WeakPolarHBondContact O-CA 2.94Å; E115-S129 PolarHBondContact N-O 3.02Å; E115-S129 PolarHBondContact O-N 3.22Å; E115-H131 IonicContact OE2-CD2 3.82Å; E115-H131 IonicContact OE2-NE2 2.76Å
116C76.5Confident70.3Confident7 Ų763.7 Ų63.75%0.04735%0.354CS..EExtended strand (participates in β ladder)trans-86.5117.5172.5-168.20000109.9C96 V98 A101 H127 W128C96-C116 HydrophobicContact CB-CB 3.8Å; C96-C116 WeakPolarHBondContact CB-SG 3.17Å; C96-C116 PolarHBondContact O-SG 3.33Å; C96-C116 VanDerWaalsContact SG-CA 3.51Å; C96-C116 WeakPolarHBondContact SG-CB 3.29Å; C96-C116 CovalentContact SG-SG 2Å; C96-C116 PolarHBondContact SG-SG 2.6Å; V98-C116 HydrophobicContact CG2-CB 4.09Å; V98-C116 WeakPolarHBondContact CG2-SG 3.29Å; A101-C116 HydrophobicContact CB-CB 3.48Å; A101-C116 VanDerWaalsContact CB-CB 3.48Å; C116-H127 WeakPolarHBondContact CA-O 3.36Å; C116-W128 HydrophobicContact CB-CE3 4.43Å; C116-W128 HydrophobicContact CB-CZ3 4.28Å
117E80.9Confident70.9Confident67 Ų6765.2 Ų65.231%0.31336%0.361SS..EExtended strand (participates in β ladder)trans-113.9136.2-179.5-67.4-177.9167.200110.7G126 H127 S129 H131E117-G126 CarbonylContact O-C 3.4Å; E117-G126 WeakPolarHBondContact O-CA 2.93Å; E117-H127 PolarHBondContact N-O 3.12Å; E117-H127 PolarHBondContact O-N 2.98Å; E117-H127 PolarHBondContact O-ND1 2.97Å; E117-H127 IonicContact OE2-NE2 3.06Å; E117-S129 WeakPolarHBondContact OE2-CB 3.31Å; E117-S129 PolarHBondContact OE2-OG 3.24Å; E117-H131 IonicContact OE1-CD2 3.76Å; E117-H131 IonicContact OE1-CE1 3.9Å; E117-H131 PolarHBondContact OE1-CE1 2.85Å; E117-H131 IonicContact OE1-NE2 3.12Å; E117-H131 PolarHBondContact OE1-NE2 3.3Å
118L82.5Confident71.7Confident71 Ų7165.1 Ų65.137%0.37235%0.353SS..EExtended strand (participates in β ladder)trans-68.5134.1175.4-69.7177.9000110.7V98 D123V98-L118 HydrophobicContact CB-CD2 3.93Å; V98-L118 HydrophobicContact CB-CG 4.14Å; V98-L118 HydrophobicContact CG1-CG 4.31Å; V98-L118 HydrophobicContact CG2-CD2 3.4Å; V98-L118 VanDerWaalsContact CG2-CD2 3.4Å; V98-L118 HydrophobicContact CG2-CG 3.68Å; L118-D123 HydrophobicContact CD2-CB 4.31Å; L118-D123 WeakPolarHBondContact CD2-O 3.35Å
119D71.7Confident72.5Confident87 Ų8759.3 Ų59.347%0.46533%0.329SS..SBendtrans-69.8-41.8169-78.2-41.2000110.6H127D119-H127 IonicContact OD1-CE1 3.91Å; D119-H127 PolarHBondContact OD1-CE1 2.77Å; D119-H127 IonicContact OD1-CG 4Å; D119-H127 IonicContact OD1-ND1 2.71Å; D119-H127 PolarHBondContact OD1-ND1 2.84Å; D119-H127 IonicContact OD2-ND1 3.72Å
120N73.9Confident73Confident92 Ų9260.1 Ų60.149%0.49234%0.342SS..SBendtrans-131.5146178.1-50.4-73.9000112.5G122 D123N120-G122 PolarHBondContact O-N 2.74Å; N120-D123 WeakPolarHBondContact CB-OD2 3.39Å; N120-D123 PolarHBondContact ND2-OD2 2.76Å; N120-D123 PolarHBondContact O-N 2.89Å
121P68.5Low73.5Confident135 Ų13559.4 Ų59.488%0.87733%0.327SS*.THydrogen-bonded Turntrans-67.1106.8171.827.7-32.5000110.2
122G68.2Low74.1Confident73 Ų7361.3 Ų61.375%0.75334%0.339SS*.THydrogen-bonded Turntrans131.3-20.1179.600000113.7N120N120-G122 PolarHBondContact O-N 2.74Å
123D72Confident74.8Confident55 Ų5556.3 Ų56.329%0.29432%0.321SS..  trans-72.9150.2174.5-63.2-10.4000109.4E78 L118 N120E78-D123 WeakPolarHBondContact OE1-CA 3.37Å; E78-D123 WeakPolarHBondContact OE1-CB 3.21Å; L118-D123 HydrophobicContact CD2-CB 4.31Å; L118-D123 WeakPolarHBondContact CD2-O 3.35Å; N120-D123 WeakPolarHBondContact CB-OD2 3.39Å; N120-D123 PolarHBondContact ND2-OD2 2.76Å; N120-D123 PolarHBondContact O-N 2.89Å
124K73.2Confident75.4Confident139 Ų13956.7 Ų56.760%0.60433%0.333SS*.SBendtrans-87.3-27.8167.2-67.8-174.6178.6-176.70110.6E78 E97 V98E78-K124 HydrophobicContact CG-CB 4.33Å; E78-K124 PolarHBondContact OE1-N 3.03Å; E97-K124 WeakPolarHBondContact CA-O 3.44Å; V98-K124 PolarHBondContact N-O 2.97Å; V98-K124 VanDerWaalsContact N-O 3.13Å
125C74Confident75.8Confident15 Ų1563.9 Ų63.910%0.10137%0.373CS..EExtended strand (participates in β ladder)trans-97.9130.7-175.1-56.60000111.3C76 E78 C96C76-C125 HydrophobicContact CB-CB 3.66Å; C76-C125 WeakPolarHBondContact CB-SG 3.34Å; C76-C125 PolarHBondContact O-SG 3.06Å; C76-C125 WeakPolarHBondContact SG-CA 3.31Å; C76-C125 WeakPolarHBondContact SG-CB 3.3Å; C76-C125 CovalentContact SG-SG 2.03Å; C76-C125 PolarHBondContact SG-SG 3.04Å; E78-C125 HydrophobicContact CG-CB 4.43Å; E78-C125 VanDerWaalsContact CG-SG 3.55Å; E78-C125 WeakPolarHBondContact OE1-CB 3.45Å; E78-C125 PolarHBondContact OE1-N 3.32Å; C96-C125 CarbonylContact O-C 3.54Å; C96-C125 WeakPolarHBondContact O-CA 3.21Å
126G74.5Confident75.6Confident3 Ų363.1 Ų63.13%0.03139%0.386CS..EExtended strand (participates in β ladder)trans-117.7-172.3175.300000112.5S95 C96 E117S95-G126 CarbonylContact C-O 3.58Å; S95-G126 WeakPolarHBondContact CA-O 3.46Å; S95-G126 WeakPolarHBondContact CB-O 3.03Å; C96-G126 PolarHBondContact N-O 2Å; C96-G126 PolarHBondContact O-N 2.76Å; E117-G126 CarbonylContact O-C 3.4Å; E117-G126 WeakPolarHBondContact O-CA 2.93Å
127H74.1Confident75.8Confident48 Ų4865.4 Ų65.422%0.22240%0.396CS..EExtended strand (participates in β ladder)trans-116.2154.5172.865-86.8000110.8C116 E117 D119 S129C116-H127 WeakPolarHBondContact CA-O 3.36Å; E117-H127 PolarHBondContact N-O 3.12Å; E117-H127 PolarHBondContact O-N 2.98Å; E117-H127 PolarHBondContact O-ND1 2.97Å; E117-H127 IonicContact OE2-NE2 3.06Å; D119-H127 IonicContact OD1-CE1 3.91Å; D119-H127 PolarHBondContact OD1-CE1 2.77Å; D119-H127 IonicContact OD1-CG 4Å; D119-H127 IonicContact OD1-ND1 2.71Å; D119-H127 PolarHBondContact OD1-ND1 2.84Å; D119-H127 IonicContact OD2-ND1 3.72Å; H127-S129 PolarHBondContact CD2-OG 2.94Å; H127-S129 PolarHBondContact NE2-OG 3.27Å; H127-S129 PolarHBondContact O-N 3.48Å
128W70.1Confident75.7Confident30 Ų3064.5 Ų64.511%0.11440%0.395CS..EExtended strand (participates in β ladder)trans-76.4119.2173.3-67.1103.1000111C96 A101 P102 I104 E115 C116C96-W128 HydrophobicContact CB-CD2 4.23Å; C96-W128 VanDerWaalsContact CB-CE2 3.48Å; C96-W128 HydrophobicContact CB-CH2 4.24Å; C96-W128 HydrophobicContact CB-CZ2 3.49Å; C96-W128 VanDerWaalsContact CB-CZ2 3.49Å; A101-W128 HydrophobicContact CB-CH2 3.78Å; A101-W128 HydrophobicContact CB-CZ2 4.25Å; A101-W128 HydrophobicContact CB-CZ3 4.45Å; P102-W128 WeakPolarHBondContact O-CH2 2.94Å; P102-W128 WeakPolarHBondContact O-CZ3 3.44Å; I104-W128 HydrophobicContact CD1-CD2 4.45Å; I104-W128 HydrophobicContact CD1-CE3 4.23Å; I104-W128 HydrophobicContact CD1-CH2 3.32Å; I104-W128 HydrophobicContact CD1-CZ2 3.61Å; I104-W128 HydrophobicContact CD1-CZ3 3.67Å; I104-W128 HydrophobicContact CG1-CH2 3.79Å; I104-W128 HydrophobicContact CG1-CZ3 3.85Å; E115-W128 WeakPolarHBondContact O-CA 2.94Å; C116-W128 HydrophobicContact CB-CE3 4.43Å; C116-W128 HydrophobicContact CB-CZ3 4.28Å
129S75.6Confident75Confident20 Ų2062 Ų6214%0.1438%0.381CS..EExtended strand (participates in β ladder)trans-109.6132.6175.2-77.30000110.6Y114 E115 E117 H127 H131Y114-S129 CarbonylContact C-O 3.58Å; Y114-S129 VanDerWaalsContact CA-O 3.27Å; Y114-S129 WeakPolarHBondContact CA-O 3.38Å; E115-S129 PolarHBondContact N-O 3.02Å; E115-S129 PolarHBondContact O-N 3.22Å; E117-S129 WeakPolarHBondContact OE2-CB 3.31Å; E117-S129 PolarHBondContact OE2-OG 3.24Å; H127-S129 PolarHBondContact CD2-OG 2.94Å; H127-S129 PolarHBondContact NE2-OG 3.27Å; H127-S129 PolarHBondContact O-N 3.48Å; S129-H131 PolarHBondContact O-CD2 3.47Å
130A73.1Confident74.7Confident64 Ų6460 Ų6053%0.52937%0.37SS..EExtended strand (participates in β ladder)trans-81.7123.2176.800000110.4Y114Y114-A130 HydrophobicContact CD1-CB 4.02Å; Y114-A130 HydrophobicContact CE1-CB 3.74Å
131H79.1Confident74Confident51 Ų5157.6 Ų57.624%0.23636%0.361CS..EExtended strand (participates in β ladder)trans-112.8152175.4-73-83.9000110.6R112 Y113 E115 E117 S129R112-H131 VanDerWaalsContact CA-O 3.26Å; R112-H131 WeakPolarHBondContact CA-O 3.01Å; Y113-H131 HydrophobicContact CD1-CB 4.02Å; Y113-H131 HydrophobicContact CD2-CB 3.99Å; Y113-H131 HydrophobicContact CE1-CB 3.52Å; Y113-H131 HydrophobicContact CE2-CB 3.52Å; Y113-H131 HydrophobicContact CG-CB 4.23Å; Y113-H131 AromaticContact CZ-CG 4Å; Y113-H131 PolarHBondContact N-O 2.83Å; Y113-H131 PolarHBondContact O-N 2.95Å; E115-H131 IonicContact OE2-CD2 3.82Å; E115-H131 IonicContact OE2-NE2 2.76Å; E117-H131 IonicContact OE1-CD2 3.76Å; E117-H131 IonicContact OE1-CE1 3.9Å; E117-H131 PolarHBondContact OE1-CE1 2.85Å; E117-H131 IonicContact OE1-NE2 3.12Å; E117-H131 PolarHBondContact OE1-NE2 3.3Å; S129-H131 PolarHBondContact O-CD2 3.47Å
132T83.4Confident73.6Confident87 Ų8756.5 Ų56.553%0.53435%0.352SS..EExtended strand (participates in β ladder)trans-117.2135.1176.2-50.40000108.8T111 R112T111-T132 CarbonylContact O-C 3.41Å; T111-T132 WeakPolarHBondContact O-CA 3.39Å; R112-T132 HydrophobicContact CG-CG2 4.36Å
133C81.8Confident73.5Confident10 Ų1057.7 Ų57.77%0.06834%0.34CS..  trans-65.1163.4172.1-68.20000111.8T111 E137 C146T111-C133 WeakPolarHBondContact O-CB 3.37Å; T111-C133 PolarHBondContact O-N 2.83Å; C133-E137 HydrophobicContact CB-CB 3.76Å; C133-C146 WeakPolarHBondContact CA-SG 3.26Å; C133-C146 HydrophobicContact CB-CB 3.59Å; C133-C146 WeakPolarHBondContact CB-SG 3.19Å; C133-C146 WeakPolarHBondContact SG-CB 3.48Å; C133-C146 CovalentContact SG-SG 2.04Å; C133-C146 PolarHBondContact SG-SG 3.18Å
134G83.2Confident73.4Confident33 Ų3357.3 Ų57.334%0.3434%0.337SS..  trans-59.7164.4175.400000112.6G136 E137G134-G136 PolarHBondContact O-N 2.85Å; G134-E137 WeakPolarHBondContact CA-OE2 3.44Å; G134-E137 PolarHBondContact N-OE2 3.46Å; G134-E137 WeakPolarHBondContact O-CB 3.47Å; G134-E137 PolarHBondContact O-N 3.01Å
135N76.8Confident73.7Confident179 Ų17955.5 Ų55.596%0.95733%0.331SS*.THydrogen-bonded Turntrans-57.8115.6179.2-72.4-23.4000111.2
136G74.1Confident74Confident60 Ų6056.3 Ų56.362%0.61934%0.336SS*.THydrogen-bonded Turntrans85.58-178.800000114.8G134 G149G134-G136 PolarHBondContact O-N 2.85Å; G136-G149 WeakPolarHBondContact O-CA 3.43Å; G136-G149 PolarHBondContact O-N 3.13Å
137E81.5Confident74.3Confident55 Ų5558.7 Ų58.726%0.25735%0.348SS..EExtended strand (participates in β ladder)trans-97.7149.3173.9-63.9179165.500111.3T111 C133 G134 C146 I147T111-E137 WeakPolarHBondContact CG2-O 3.39Å; C133-E137 HydrophobicContact CB-CB 3.76Å; G134-E137 WeakPolarHBondContact CA-OE2 3.44Å; G134-E137 PolarHBondContact N-OE2 3.46Å; G134-E137 WeakPolarHBondContact O-CB 3.47Å; G134-E137 PolarHBondContact O-N 3.01Å; E137-C146 HydrophobicContact CB-CB 4.18Å; E137-C146 WeakPolarHBondContact OE2-CB 3.44Å; E137-I147 CarbonylContact C-O 3.47Å; E137-I147 WeakPolarHBondContact CA-O 3.32Å; E137-I147 VanDerWaalsContact CB-O 3.3Å; E137-I147 WeakPolarHBondContact CB-O 3.27Å
138T78.8Confident74.4Confident48 Ų4860.3 Ų60.329%0.29437%0.369SS..EExtended strand (participates in β ladder)trans-120.1141.4172.852.10000109.2A110 N140 I147A110-T138 HydrophobicContact CB-CG2 4.34Å; A110-T138 CarbonylContact O-C 3.48Å; A110-T138 WeakPolarHBondContact O-CA 3.33Å; T138-N140 PolarHBondContact O-N 3.5Å; T138-I147 PolarHBondContact N-O 3.31Å; T138-I147 WeakPolarHBondContact O-CG1 3.5Å; T138-I147 PolarHBondContact O-N 2.69Å
139F66.6Low73.9Confident19 Ų1959.8 Ų59.88%0.08337%0.373CS..EExtended strand (participates in β ladder)trans-72125.7177.6-179.4-107.2000110.4L103 A110 Y113L103-F139 HydrophobicContact CB-CE1 4.37Å; L103-F139 HydrophobicContact CB-CE2 3.9Å; L103-F139 HydrophobicContact CB-CZ 3.41Å; L103-F139 VanDerWaalsContact CB-CZ 3.41Å; L103-F139 HydrophobicContact CD1-CE2 3.73Å; L103-F139 HydrophobicContact CD1-CZ 4.09Å; L103-F139 HydrophobicContact CG-CE2 4.49Å; L103-F139 HydrophobicContact CG-CZ 4.42Å; A110-F139 PolarHBondContact O-N 3.33Å; Y113-F139 HydrophobicContact CD1-CB 4.35Å; Y113-F139 AromaticContact CD1-CD2 3.68Å; Y113-F139 HydrophobicContact CD1-CD2 3.68Å; Y113-F139 HydrophobicContact CD1-CE2 4.32Å; Y113-F139 HydrophobicContact CD1-CG 4.15Å; Y113-F139 HydrophobicContact CD2-CD2 4.29Å; Y113-F139 HydrophobicContact CD2-CE2 4.12Å; Y113-F139 HydrophobicContact CE1-CD2 4.44Å; Y113-F139 AromaticContact CG-CD2 3.59Å; Y113-F139 HydrophobicContact CG-CD2 3.59Å; Y113-F139 AromaticContact CG-CE2 3.85Å; Y113-F139 HydrophobicContact CG-CE2 3.85Å; Y113-F139 HydrophobicContact CG-CG 4.03Å; Y113-F139 HydrophobicContact CG-CZ 4.48Å
140N66.4Low72.3Confident43 Ų4363.2 Ų63.223%0.2340%0.402CS..EExtended strand (participates in β ladder)trans-103.4108.6174.4-174.3-53000109.1T138 T142 L143 Q144 Q145 I147T138-N140 PolarHBondContact O-N 3.5Å; N140-T142 VanDerWaalsContact C-N 3.27Å; N140-T142 PolarHBondContact O-N 2.91Å; N140-T142 WeakPolarHBondContact OD1-CA 3.23Å; N140-T142 VanDerWaalsContact OD1-CB 3.26Å; N140-T142 WeakPolarHBondContact OD1-CB 3.16Å; N140-T142 PolarHBondContact OD1-N 2.88Å; N140-L143 HydrophobicContact CB-CB 4.3Å; N140-L143 PolarHBondContact O-N 3.27Å; N140-L143 PolarHBondContact OD1-N 3.36Å; N140-Q144 WeakPolarHBondContact O-CA 3.26Å; N140-Q144 PolarHBondContact O-N 3.01Å; N140-Q145 PolarHBondContact N-O 2.9Å; N140-Q145 PolarHBondContact O-N 3.36Å; N140-I147 HydrophobicContact CB-CD1 3.86Å; N140-I147 HydrophobicContact CB-CG1 4.03Å; N140-I147 HydrophobicContact CB-CG2 4.29Å
141S59Low70.6Confident42 Ų4269.3 Ų69.329%0.29442%0.417SS..THydrogen-bonded Turntrans-63.6-30.3-179.153.90000113.1Q144S141-Q144 PolarHBondContact O-NE2 3.4Å
142T59.7Low68.7Low112 Ų11274.2 Ų74.269%0.68744%0.444SS*.THydrogen-bonded Turntrans-70-44.9177.4-45.40000112N140N140-T142 VanDerWaalsContact C-N 3.27Å; N140-T142 PolarHBondContact O-N 2.91Å; N140-T142 WeakPolarHBondContact OD1-CA 3.23Å; N140-T142 VanDerWaalsContact OD1-CB 3.26Å; N140-T142 WeakPolarHBondContact OD1-CB 3.16Å; N140-T142 PolarHBondContact OD1-N 2.88Å
143L66.6Low66.2Low98 Ų9879.1 Ų79.151%0.51345%0.452SS..THydrogen-bonded Turntrans-87.6-8.1-179.3-62.2176.6000113N140 Q145 I147N140-L143 HydrophobicContact CB-CB 4.3Å; N140-L143 PolarHBondContact O-N 3.27Å; N140-L143 PolarHBondContact OD1-N 3.36Å; L143-Q145 HydrophobicContact CB-CG 3.71Å; L143-Q145 PolarHBondContact O-N 3.34Å; L143-I147 HydrophobicContact CD1-CG2 4.15Å
144Q70.6Confident63.8Low47 Ų4783.9 Ų83.922%0.2249%0.486CS..THydrogen-bonded Turntrans53.841.3-178.3-62.8-83.8-67.500111.9K31 L103 N140 S141K31-Q144 VanDerWaalsContact NZ-CD 3.34Å; L103-Q144 HydrophobicContact CD1-CB 4.28Å; L103-Q144 WeakPolarHBondContact CD1-O 3.39Å; L103-Q144 PolarHBondContact O-NE2 3.37Å; L103-Q144 VanDerWaalsContact O-NE2 3.13Å; N140-Q144 WeakPolarHBondContact O-CA 3.26Å; N140-Q144 PolarHBondContact O-N 3.01Å; S141-Q144 PolarHBondContact O-NE2 3.4Å
145Q78.1Confident61.4Low101 Ų10191.8 Ų91.847%0.47251%0.513SS..EExtended strand (participates in β ladder)trans-154.3156.5-177.667.1-173.63.900111.2N140 L143 I147N140-Q145 PolarHBondContact N-O 2.9Å; N140-Q145 PolarHBondContact O-N 3.36Å; L143-Q145 HydrophobicContact CB-CG 3.71Å; L143-Q145 PolarHBondContact O-N 3.34Å; Q145-I147 HydrophobicContact CG-CG2 3.94Å
146C80.5Confident59.1Low33 Ų3390.7 Ų90.722%0.22350%0.503CS..EExtended strand (participates in β ladder)trans-74.2126.1166.4-63.20000109.2Y113 C133 E137Y113-C146 WeakPolarHBondContact CE1-SG 3.2Å; C133-C146 WeakPolarHBondContact CA-SG 3.26Å; C133-C146 HydrophobicContact CB-CB 3.59Å; C133-C146 WeakPolarHBondContact CB-SG 3.19Å; C133-C146 WeakPolarHBondContact SG-CB 3.48Å; C133-C146 CovalentContact SG-SG 2.04Å; C133-C146 PolarHBondContact SG-SG 3.18Å; E137-C146 HydrophobicContact CB-CB 4.18Å; E137-C146 WeakPolarHBondContact OE2-CB 3.44Å
147I81.4Confident57.1Low53 Ų5392.3 Ų92.327%0.27250%0.504SS..EExtended strand (participates in β ladder)trans-111.8145.5174.957.8172.1000108.6E137 T138 N140 L143 Q145 G149E137-I147 CarbonylContact C-O 3.47Å; E137-I147 WeakPolarHBondContact CA-O 3.32Å; E137-I147 VanDerWaalsContact CB-O 3.3Å; E137-I147 WeakPolarHBondContact CB-O 3.27Å; T138-I147 PolarHBondContact N-O 3.31Å; T138-I147 WeakPolarHBondContact O-CG1 3.5Å; T138-I147 PolarHBondContact O-N 2.69Å; N140-I147 HydrophobicContact CB-CD1 3.86Å; N140-I147 HydrophobicContact CB-CG1 4.03Å; N140-I147 HydrophobicContact CB-CG2 4.29Å; L143-I147 HydrophobicContact CD1-CG2 4.15Å; Q145-I147 HydrophobicContact CG-CG2 3.94Å; I147-G149 PolarHBondContact O-N 2.79Å
148A76.2Confident54.7Low82 Ų82100.6 Ų100.668%0.67853%0.533SS*.EExtended strand (participates in β ladder)trans-52.8111.1168.100000107.9A150A148-A150 PolarHBondContact O-N 3.43Å
149G58.5Low52.3Low18 Ų18106.3 Ų106.319%0.18656%0.558CS.*  trans-59.7129.1175.400000106G136 I147 K151G136-G149 WeakPolarHBondContact O-CA 3.43Å; G136-G149 PolarHBondContact O-N 3.13Å; I147-G149 PolarHBondContact O-N 2.79Å; G149-K151 VanDerWaalsContact C-N 3.29Å; G149-K151 PolarHBondContact O-N 2.82Å
150A42.5Very low50.4Low92 Ų92108.1 Ų108.176%0.7658%0.583SS**  trans-50.3110.9155.100000104A148 I152A148-A150 PolarHBondContact O-N 3.43Å; A150-I152 VanDerWaalsContact C-N 3.27Å; A150-I152 PolarHBondContact O-N 3.22Å
151K38.2Very low48.7Very low192 Ų192114.1 Ų114.184%0.83561%0.614SS**  trans-45.9103.9178.7-84.3-178.6176.2178.30105.3G149 R153G149-K151 VanDerWaalsContact C-N 3.29Å; G149-K151 PolarHBondContact O-N 2.82Å; K151-R153 PolarHBondContact O-N 3.04Å
152I37.7Very low47.3Very low155 Ų155119.3 Ų119.380%0.79564%0.636SS**  trans-65.995167.1-60.9177.2000100.2A150 S154A150-I152 VanDerWaalsContact C-N 3.27Å; A150-I152 PolarHBondContact O-N 3.22Å; I152-S154 VanDerWaalsContact C-N 3.34Å; I152-S154 PolarHBondContact O-N 2.85Å
153R31.2Very low45.7Very low190 Ų190122.6 Ų122.672%0.71765%0.645SS**  trans-48.3112.9173.1-87.8-171.9179.1-172.91.5103.7K151 H155K151-R153 PolarHBondContact O-N 3.04Å; R153-H155 PolarHBondContact O-N 2.84Å
154S31.8Very low43.9Very low110 Ų110121.8 Ų121.877%0.76965%0.653SS**THydrogen-bonded Turntrans-36.8115.2171.3490000107.7I152I152-S154 VanDerWaalsContact C-N 3.34Å; I152-S154 PolarHBondContact O-N 2.85Å
155H33Very low41.8Very low198 Ų198124.4 Ų124.492%0.91767%0.674SS**THydrogen-bonded Turntrans82.25160.9-137.3-94.4000120.7R153R153-H155 PolarHBondContact O-N 2.84Å
156E29.2Very low39.3Very low157 Ų157125.8 Ų125.873%0.73469%0.692SS**  trans-135.525.5-168.8-137.3175.5-177.900117.8
157S30.8Very low36.8Very low94 Ų94132.4 Ų132.466%0.65772%0.721SS**  trans-137.833.1174.1-60.40000115.6M159S157-M159 PolarHBondContact O-N 3.46Å; S157-M159 VanDerWaalsContact O-N 3.16Å
158R31.9Very low34.2Very low229 Ų229135.7 Ų135.786%0.86475%0.746SS**THydrogen-bonded Turntrans-719.8163.9-77.3-175.281.3174.94.9114.2
159M28.1Very low31.8Very low167 Ų167136.1 Ų136.182%0.82375%0.749SS**THydrogen-bonded Turntrans-130.315.8-179.1-77.5-165.9-77.800114.7S157S157-M159 PolarHBondContact O-N 3.46Å; S157-M159 VanDerWaalsContact O-N 3.16Å
160G27.3Very low30.2Very low58 Ų58144.5 Ų144.560%0.59878%0.777SS**THydrogen-bonded Turntrans-104.628.3-167.200000117.2
161L31.3Very low29.3Very low168 Ų168144.1 Ų144.188%0.8878%0.782SS**THydrogen-bonded Turntrans-168.542161.8-107.8138.7000110.5M163L161-M163 PolarHBondContact O-N 3.31Å; L161-M163 VanDerWaalsContact O-N 3.09Å
162M27.9Very low28.6Very low152 Ų152138 Ų13875%0.74977%0.774SS**  trans-80.371.1163-70.2-164.5-168.400109
163M26.9Very low28Very low180 Ų180141.7 Ų141.789%0.88778%0.779SS**  trans-95.662.2155.1-78.4-89.9-174.900106.8L161L161-M163 PolarHBondContact O-N 3.31Å; L161-M163 VanDerWaalsContact O-N 3.09Å
164A29.1Very low27.6Very low82 Ų82140.9 Ų140.968%0.67879%0.788SS**PPolyproline II helixtrans-88.1123.8171.600000107.9
165P25.4Very low27.3Very low102 Ų102145.8 Ų145.866%0.66279%0.791SS**PPolyproline II helixtrans-64.2149.8168.828.8-31000109M167P165-M167 PolarHBondContact O-N 2.97Å; P165-M167 VanDerWaalsContact O-N 3.17Å
166P27.2Very low27Very low130 Ų130141.2 Ų141.284%0.84478%0.779SS**PPolyproline II helixtrans-69.4117.1-170.429.7-32.7000109.3
167M28.2Very low26.8Very low171 Ų171142.7 Ų142.784%0.84278%0.779SS**  trans-112.4127.9174.8-74-83.3-91.300109.9P165P165-M167 PolarHBondContact O-N 2.97Å; P165-M167 VanDerWaalsContact O-N 3.17Å
168P26.5Very low26.8Very low123 Ų123144.4 Ų144.480%0.79978%0.781SS**  trans-76.2141.7-17830.4-31.7000111.6
169A25.4Very low26.8Very low90 Ų90139.4 Ų139.474%0.74477%0.771SS**  trans-74.4130.6-177.200000112.6
170Y25.1Very low26.8Very low195 Ų195134.6 Ų134.677%0.76576%0.757SS**  trans-149.9131.7144.4-105.4-83.9000109.3T249Y170-T249 PolarHBondContact OH-N 3.46Å; Y170-T249 VanDerWaalsContact OH-N 3.15Å
171G24.2Very low26.9Very low83 Ų83134.5 Ų134.586%0.85675%0.751SS**  trans-87.6-177.2-161.600000116.3
172G23Very low26.9Very low65 Ų65130.9 Ų130.967%0.6773%0.726SS**  trans154106.4167.600000114.6
173Y24.8Very low26.9Very low231 Ų231125.9 Ų125.991%0.90671%0.709SS**  trans78.6107.6150.5-69.8-88000120.1
174L23.1Very low27Very low173 Ų173118 Ų11891%0.90667%0.672SS**  trans-59.8123.2164.1-74.1121.7000111.2
175Y24.9Very low27.1Very low214 Ų214118 Ų11884%0.83967%0.672SS**  trans-138136.8154.5-108.6-91.2000110Y177Y175-Y177 PolarHBondContact O-N 3.4Å
176P26.3Very low27.3Very low101 Ų101118.7 Ų118.766%0.65666%0.663SS**  trans-96.697.2-165.734.5-26.4000110.4
177Y26.5Very low27.5Very low188 Ų188117.9 Ų117.974%0.73764%0.644SS**  trans-148.8118.9164.7-85.4-76000113.5Y175 L179Y175-Y177 PolarHBondContact O-N 3.4Å; Y177-L179 PolarHBondContact O-N 2.71Å; Y177-L179 VanDerWaalsContact O-N 3.13Å
178D29.2Very low27.4Very low131 Ų131113.1 Ų113.170%0.70164%0.639SS**THydrogen-bonded Turntrans-58.5-13.8173.1-126.2-35.1000113.9A180D178-A180 PolarHBondContact O-N 2.95Å
179L31.7Very low27.6Very low123 Ų123115.1 Ų115.164%0.64463%0.631SS**Hα-helixtrans-70.5-30-177.8-120.680.3000113.5Y177 Y182 A183Y177-L179 PolarHBondContact O-N 2.71Å; Y177-L179 VanDerWaalsContact O-N 3.13Å; L179-Y182 PolarHBondContact O-N 3.12Å; L179-A183 PolarHBondContact O-N 2.92Å; L179-A183 VanDerWaalsContact O-N 3.07Å
180A28.4Very low27.8Very low66 Ų66116 Ų11655%0.54563%0.63SS.*Hα-helixtrans-71-32.2-176.200000112.3D178 Y182 A184D178-A180 PolarHBondContact O-N 2.95Å; A180-Y182 VanDerWaalsContact C-N 3.33Å; A180-A184 WeakPolarHBondContact O-CB 3.34Å; A180-A184 PolarHBondContact O-N 3.13Å
181A29.6Very low28.1Very low56 Ų56111 Ų11146%0.46362%0.621SS.*Hα-helixtrans-69.9-32.8172.700000111.6A185A181-A185 PolarHBondContact O-N 2.73Å
182Y30.8Very low28.4Very low92 Ų92113.4 Ų113.436%0.36162%0.619SS.*Hα-helixtrans-73.3-41.4-179.6-127.9-92.5000112.7L179 A180 A184 A185 Y186 Q218L179-Y182 PolarHBondContact O-N 3.12Å; A180-Y182 VanDerWaalsContact C-N 3.33Å; Y182-A184 VanDerWaalsContact C-N 3.32Å; Y182-A184 PolarHBondContact O-N 3.47Å; Y182-A185 PolarHBondContact O-N 3.01Å; Y182-Y186 HydrophobicContact CD1-CD2 4.48Å; Y182-Y186 HydrophobicContact CE1-CD2 4.41Å; Y182-Y186 HydrophobicContact CE1-CE2 4.29Å; Y182-Y186 PolarHBondContact O-N 3.22Å; Y182-Q218 HydrophobicContact CE1-CG 4.42Å; Y182-Q218 PolarHBondContact OH-NE2 3.25Å; Y182-Q218 VanDerWaalsContact OH-NE2 3.13Å; Y182-Q218 PolarHBondContact OH-OE1 3.19Å
183A28.5Very low28.6Very low47 Ų47117.4 Ų117.439%0.38863%0.63SS.*Hα-helixtrans-65.8-35.8174.400000112.1L179 Y187L179-A183 PolarHBondContact O-N 2.92Å; L179-A183 VanDerWaalsContact O-N 3.07Å; A183-Y187 WeakPolarHBondContact O-CB 3.43Å; A183-Y187 PolarHBondContact O-N 3.07Å
184A28.3Very low28.8Very low14 Ų14110 Ų11012%0.11662%0.624CS.*Hα-helixtrans-63.6-40.4175.300000112.6A180 Y182 Y189 P191A180-A184 WeakPolarHBondContact O-CB 3.34Å; A180-A184 PolarHBondContact O-N 3.13Å; Y182-A184 VanDerWaalsContact C-N 3.32Å; Y182-A184 PolarHBondContact O-N 3.47Å; A184-Y189 VanDerWaalsContact CA-O 3.23Å; A184-Y189 WeakPolarHBondContact CA-O 3.18Å; A184-Y189 WeakPolarHBondContact CB-O 3.37Å; A184-P191 HydrophobicContact CB-CB 3.9Å
185A31.3Very low29.1Very low82 Ų82106 Ų10668%0.67862%0.616SS**Hα-helixtrans-70.2-32.5-178.900000113.9A181 Y182A181-A185 PolarHBondContact O-N 2.73Å; Y182-A185 PolarHBondContact O-N 3.01Å
186Y30.1Very low29Very low118 Ų118104.1 Ų104.146%0.46362%0.617SS.*Hα-helixtrans-101.7-25.3-174.6-95.9-87.1000115Y182Y182-Y186 HydrophobicContact CD1-CD2 4.48Å; Y182-Y186 HydrophobicContact CE1-CD2 4.41Å; Y182-Y186 HydrophobicContact CE1-CE2 4.29Å; Y182-Y186 PolarHBondContact O-N 3.22Å
187Y31.3Very low29.1Very low112 Ų112104 Ų10444%0.43962%0.616SS.*Hα-helixtrans-111.89.8-174.7-72.1-88.5000114A183 Y189A183-Y187 WeakPolarHBondContact O-CB 3.43Å; A183-Y187 PolarHBondContact O-N 3.07Å; Y187-Y189 PolarHBondContact O-N 3.13Å
188G25.8Very low29.2Very low72 Ų72101.3 Ų101.374%0.74262%0.619SS**  trans67.720.6177.600000114.1
189Y31.1Very low29Very low164 Ų164104.1 Ų104.164%0.64363%0.628SS**PPolyproline II helixtrans-83134174-76.5-84.1000110A184 Y187A184-Y189 VanDerWaalsContact CA-O 3.23Å; A184-Y189 WeakPolarHBondContact CA-O 3.18Å; A184-Y189 WeakPolarHBondContact CB-O 3.37Å; Y187-Y189 PolarHBondContact O-N 3.13Å
190P29.1Very low28.7Very low110 Ų110103.8 Ų103.871%0.71464%0.636SS**PPolyproline II helixtrans-61.5126174.424.2-31.4000109.3V192P190-V192 PolarHBondContact O-N 3.19Å
191P31.5Very low28.5Very low89 Ų89106.3 Ų106.358%0.57865%0.647SS**PPolyproline II helixtrans-61.8130.7177.624-31.7000109.5A184 V193A184-P191 HydrophobicContact CB-CB 3.9Å; P191-V193 PolarHBondContact O-N 3.29Å
192V30.9Very low28.3Very low133 Ų133108.5 Ų108.581%0.80667%0.665SS**PPolyproline II helixtrans-63.2118.7173.8-177.20000108.1P190 G194P190-V192 PolarHBondContact O-N 3.19Å; V192-G194 PolarHBondContact O-N 2.95Å
193V28.4Very low28.1Very low149 Ų149112 Ų11290%0.90369%0.689SS**THydrogen-bonded Turntrans-63.5112.9-178.4-178.50000109.1P191P191-V193 PolarHBondContact O-N 3.29Å
194G28.5Very low28Very low76 Ų76115.8 Ų115.878%0.78471%0.71SS**THydrogen-bonded Turntrans158.9-13.9173.900000117.8V192V192-G194 PolarHBondContact O-N 2.95Å
195A28.5Very low28Very low90 Ų90118.8 Ų118.874%0.74474%0.735SS**  trans-97.2110.6-17900000111.6
196M23.6Very low27.8Very low173 Ų173121.1 Ų121.185%0.85274%0.743SS**PPolyproline II helixtrans-77132164.2-64.6-161.5-168.400109.1V198M196-V198 PolarHBondContact O-N 3.42Å
197P28.6Very low27.8Very low99 Ų99121.5 Ų121.564%0.64376%0.757SS**PPolyproline II helixtrans-73.9118.7172.828.2-29.9000109.3
198V27.7Very low27.7Very low132 Ų132120.7 Ų120.780%0.877%0.766SS**PPolyproline II helixtrans-77.2122171.5-1760000107.6M196 S200M196-V198 PolarHBondContact O-N 3.42Å; V198-S200 PolarHBondContact O-N 3.19Å
199Q25.3Very low27.9Very low189 Ų189124.3 Ų124.388%0.88377%0.773SS**PPolyproline II helixtrans-61.3125.9178.4-72.4172.7-20.900110.8
200S25.1Very low27.9Very low116 Ų116121.1 Ų121.181%0.81178%0.775SS**PPolyproline II helixtrans-93.2137.1164.6-68.50000110.1V198V198-S200 PolarHBondContact O-N 3.19Å
201P25.6Very low28.3Very low119 Ų119118.8 Ų118.877%0.77376%0.759SS**PPolyproline II helixtrans-76.5141.1-16830.3-33000112.1L203P201-L203 PolarHBondContact O-N 3.18Å
202A24.9Very low28.6Very low102 Ų102117.9 Ų117.984%0.84375%0.753SS**PPolyproline II helixtrans-60.5127.8172.200000110.9
203L26.8Very low29.1Very low165 Ų165116.2 Ų116.286%0.86474%0.738SS**  trans-113.7131.7164.2-83.2168.1000109.7P201P201-L203 PolarHBondContact O-N 3.18Å
204P26.4Very low29.7Very low127 Ų127113 Ų11383%0.82572%0.716SS**  trans-91.9111.9177.334-26.4000109.3
205A27.5Very low30.1Very low78 Ų78110.1 Ų110.165%0.64568%0.684SS**  trans-156137.7162.300000111.2V207A205-V207 PolarHBondContact O-N 3.15Å
206P28.1Very low31Very low130 Ų130107 Ų10784%0.84466%0.655SS**  trans-80.2116.7176.932.4-28000108.3
207V29.4Very low31.9Very low126 Ų126103.1 Ų103.176%0.76463%0.634SS**  trans-108.7123.4176.8-151.60000109.1A205A205-V207 PolarHBondContact O-N 3.15Å
208P29Very low32.5Very low95 Ų95101.6 Ų101.662%0.61762%0.619SS**  trans-73.7147.2-17630.8-34.1000111.5S210P208-S210 PolarHBondContact O-N 3.09Å; P208-S210 PolarHBondContact O-OG 3.17Å
209T29.6Very low33.1Very low148 Ų14898.1 Ų98.191%0.90859%0.592SS**SBendtrans7.673.8152.858.20000117
210S31.1Very low34.1Very low98 Ų9891.2 Ų91.269%0.68556%0.558SS**SBendtrans-168.7129.6159.753.20000108.1P208P208-S210 PolarHBondContact O-N 3.09Å; P208-S210 PolarHBondContact O-OG 3.17Å
211V37.6Very low34.8Very low60 Ų6088.2 Ų88.236%0.36454%0.54SS..  trans-34.3117.9-178.6-176.50000113L94 M213L94-V211 HydrophobicContact CD1-CB 4.37Å; L94-V211 HydrophobicContact CD1-CG1 3.79Å; L94-V211 HydrophobicContact CD1-CG2 4.25Å; V211-M213 HydrophobicContact CG1-CG 4.39Å; V211-M213 PolarHBondContact O-N 3.13Å; V211-M213 VanDerWaalsContact O-N 3.13Å
212P37.6Very low35.4Very low70 Ų7084.5 Ų84.546%0.45552%0.517SS..  trans-74.8102.3155.327.2-21.1000106.6D214P212-D214 PolarHBondContact O-N 3.13Å
213M42.5Very low36.2Very low98 Ų9880.9 Ų80.948%0.48348%0.483SS..THydrogen-bonded Turntrans-51.4-13.6-176.3-76.4-85-66.200115.4L94 V211 A215 L216 Q217L94-M213 HydrophobicContact CD1-SD 3.59Å; L94-M213 VanDerWaalsContact CD1-SD 3.59Å; V211-M213 HydrophobicContact CG1-CG 4.39Å; V211-M213 PolarHBondContact O-N 3.13Å; V211-M213 VanDerWaalsContact O-N 3.13Å; M213-A215 PolarHBondContact O-N 2.7Å; M213-L216 PolarHBondContact O-N 2.93Å; M213-Q217 WeakPolarHBondContact O-CB 3.2Å; M213-Q217 PolarHBondContact O-N 3.4Å; M213-Q217 PolarHBondContact O-OE1 2.79Å; M213-Q217 VanDerWaalsContact O-OE1 3.13Å
214D41.1Very low36.9Very low83 Ų8378.2 Ų78.244%0.44446%0.462SS..Hα-helixtrans-62.7-30.4-173-75.5-41.8000115.3P212 Q217 Q218P212-D214 PolarHBondContact O-N 3.13Å; D214-Q217 VanDerWaalsContact O-CB 3.26Å; D214-Q217 WeakPolarHBondContact O-CB 3.49Å; D214-Q217 PolarHBondContact OD1-NE2 2.76Å; D214-Q218 PolarHBondContact O-N 3.22Å
215A35.5Very low37.4Very low15 Ų1575 Ų7512%0.12444%0.441CS..Hα-helixtrans-83.8-37.5-179.500000113.2A107 M213 Q217 Q218 Y219A107-A215 HydrophobicContact CB-CB 4.18Å; M213-A215 PolarHBondContact O-N 2.7Å; A215-Q217 VanDerWaalsContact C-N 3.27Å; A215-Q218 PolarHBondContact O-N 2.81Å; A215-Y219 PolarHBondContact O-N 3.46Å
216L48.1Very low37.9Very low23 Ų2376.8 Ų76.812%0.1243%0.431CS..Hα-helixtrans-67.8-32.6167.3-161.8112000110.2V74 L94 M213 Y219 Y220V74-L216 HydrophobicContact CG1-CD1 3.97Å; V74-L216 HydrophobicContact CG1-CD2 4.07Å; V74-L216 HydrophobicContact CG1-CG 4.46Å; L94-L216 HydrophobicContact CD1-CD1 4.37Å; L94-L216 HydrophobicContact CD1-CD2 3.72Å; L94-L216 HydrophobicContact CD1-CG 4.48Å; L94-L216 HydrophobicContact CD2-CD1 4.06Å; L94-L216 HydrophobicContact CD2-CD2 3.23Å; L94-L216 HydrophobicContact CD2-CG 4.28Å; L94-L216 HydrophobicContact CG-CD2 4.11Å; M213-L216 PolarHBondContact O-N 2.93Å; L216-Y219 WeakPolarHBondContact O-CB 3.48Å; L216-Y219 PolarHBondContact O-N 2.97Å; L216-Y220 HydrophobicContact CD2-CD2 3.84Å; L216-Y220 HydrophobicContact CD2-CE2 3.55Å; L216-Y220 HydrophobicContact CG-CD2 4.08Å; L216-Y220 HydrophobicContact CG-CE2 3.92Å; L216-Y220 VanDerWaalsContact O-CD2 3.3Å; L216-Y220 WeakPolarHBondContact O-CD2 3.47Å; L216-Y220 PolarHBondContact O-N 3Å
217Q42.3Very low38.5Very low92 Ų9272.2 Ų72.243%0.4340%0.399SS..Hα-helixtrans-60.6-43.6170-103.1159.9-91.100113.2M213 D214 A215 Y219 A221M213-Q217 WeakPolarHBondContact O-CB 3.2Å; M213-Q217 PolarHBondContact O-N 3.4Å; M213-Q217 PolarHBondContact O-OE1 2.79Å; M213-Q217 VanDerWaalsContact O-OE1 3.13Å; D214-Q217 VanDerWaalsContact O-CB 3.26Å; D214-Q217 WeakPolarHBondContact O-CB 3.49Å; D214-Q217 PolarHBondContact OD1-NE2 2.76Å; A215-Q217 VanDerWaalsContact C-N 3.27Å; Q217-Y219 VanDerWaalsContact C-N 3.29Å; Q217-Y219 PolarHBondContact O-N 3.06Å; Q217-A221 WeakPolarHBondContact O-CB 3.39Å; Q217-A221 PolarHBondContact O-N 3.41Å
218Q41.4Very low38.8Very low67 Ų6770.4 Ų70.431%0.31338%0.382SS..Hα-helixtrans-62.5-39.1172.9-78.5177.3-6.900111.9A107 Y182 D214 A215 A221 S222A107-Q218 VanDerWaalsContact CB-OE1 3.28Å; Y182-Q218 HydrophobicContact CE1-CG 4.42Å; Y182-Q218 PolarHBondContact OH-NE2 3.25Å; Y182-Q218 VanDerWaalsContact OH-NE2 3.13Å; Y182-Q218 PolarHBondContact OH-OE1 3.19Å; D214-Q218 PolarHBondContact O-N 3.22Å; A215-Q218 PolarHBondContact O-N 2.81Å; Q218-A221 PolarHBondContact O-N 2.04Å; Q218-S222 WeakPolarHBondContact O-CB 3.49Å; Q218-S222 PolarHBondContact O-N 2.76Å
219Y39.9Very low39Very low59 Ų5969.9 Ų69.923%0.23138%0.378CS..Hα-helixtrans-66.7-45-179.1-174-105000112.1I28 L70 A215 L216 Q217 S222I28-Y219 HydrophobicContact CB-CE2 4.21Å; I28-Y219 HydrophobicContact CD1-CE2 3.59Å; I28-Y219 WeakPolarHBondContact CD1-OH 3.37Å; I28-Y219 HydrophobicContact CG1-CE2 4.21Å; I28-Y219 WeakPolarHBondContact CG1-OH 3.2Å; I28-Y219 HydrophobicContact CG2-CE2 4.17Å; I28-Y219 VanDerWaalsContact CG2-OH 3.29Å; I28-Y219 WeakPolarHBondContact CG2-OH 3.26Å; L70-Y219 HydrophobicContact CD2-CE1 4.38Å; A215-Y219 PolarHBondContact O-N 3.46Å; L216-Y219 WeakPolarHBondContact O-CB 3.48Å; L216-Y219 PolarHBondContact O-N 2.97Å; Q217-Y219 VanDerWaalsContact C-N 3.29Å; Q217-Y219 PolarHBondContact O-N 3.06Å; Y219-S222 PolarHBondContact O-OG 2.9Å
220Y47.4Very low39.2Very low45 Ų4570.4 Ų70.418%0.17638%0.376CS..Hα-helixtrans-69.5-43.1170.4-81.5-76.5000113.2L70 V74 F75 L216 S222 M223 Y224L70-Y220 HydrophobicContact CD2-CE1 3.95Å; V74-Y220 WeakPolarHBondContact CB-OH 3.46Å; V74-Y220 HydrophobicContact CG1-CE2 3.81Å; V74-Y220 WeakPolarHBondContact CG1-OH 2.99Å; V74-Y220 HydrophobicContact CG2-CE2 4.27Å; V74-Y220 WeakPolarHBondContact CG2-OH 3.33Å; F75-Y220 WeakPolarHBondContact CE2-OH 3.05Å; L216-Y220 HydrophobicContact CD2-CD2 3.84Å; L216-Y220 HydrophobicContact CD2-CE2 3.55Å; L216-Y220 HydrophobicContact CG-CD2 4.08Å; L216-Y220 HydrophobicContact CG-CE2 3.92Å; L216-Y220 VanDerWaalsContact O-CD2 3.3Å; L216-Y220 WeakPolarHBondContact O-CD2 3.47Å; L216-Y220 PolarHBondContact O-N 3Å; Y220-S222 PolarHBondContact O-N 2.84Å; Y220-M223 WeakPolarHBondContact O-CA 3.39Å; Y220-M223 WeakPolarHBondContact O-CB 3.3Å; Y220-M223 PolarHBondContact O-N 2.9Å; Y220-Y224 WeakPolarHBondContact O-CD2 3.36Å; Y220-Y224 PolarHBondContact O-N 2.88Å; Y220-Y224 VanDerWaalsContact O-N 3.1Å
221A40Very low39.3Very low52 Ų5270.9 Ų70.943%0.4337%0.374SS..Hα-helixtrans-62.4-26.418000000112.9Q217 Q218 M223 Y224 P225Q217-A221 WeakPolarHBondContact O-CB 3.39Å; Q217-A221 PolarHBondContact O-N 3.41Å; Q218-A221 PolarHBondContact O-N 2.04Å; A221-M223 VanDerWaalsContact C-N 3.3Å; A221-Y224 WeakPolarHBondContact O-CB 3.13Å; A221-Y224 PolarHBondContact O-N 2.99Å; A221-P225 WeakPolarHBondContact O-CD 3.38Å
222S36.6Very low38.8Very low42 Ų4272.3 Ų72.329%0.29438%0.378SS..Hα-helixtrans-71.1-23.9171.179.70000113.4Q218 Y219 Y220Q218-S222 WeakPolarHBondContact O-CB 3.49Å; Q218-S222 PolarHBondContact O-N 2.76Å; Y219-S222 PolarHBondContact O-OG 2.9Å; Y220-S222 PolarHBondContact O-N 2.84Å
223M42.4Very low38.3Very low26 Ų2672.5 Ų72.513%0.12839%0.392CS..Hα-helixtrans-88.6-18.8174.8-56-177.674.600112.7L66 L70 Y220 A221 W226 L227L66-M223 HydrophobicContact CD1-CE 3.62Å; L66-M223 HydrophobicContact CD2-CE 3.32Å; L66-M223 HydrophobicContact CG-CE 3.47Å; L66-M223 VanDerWaalsContact CG-CE 3.47Å; L70-M223 HydrophobicContact CD1-CE 3.63Å; L70-M223 HydrophobicContact CD1-SD 4.04Å; L70-M223 HydrophobicContact CD2-CE 4.21Å; L70-M223 HydrophobicContact CD2-SD 3.74Å; L70-M223 HydrophobicContact CG-CE 4.16Å; L70-M223 HydrophobicContact CG-SD 4.33Å; Y220-M223 WeakPolarHBondContact O-CA 3.39Å; Y220-M223 WeakPolarHBondContact O-CB 3.3Å; Y220-M223 PolarHBondContact O-N 2.9Å; A221-M223 VanDerWaalsContact C-N 3.3Å; M223-W226 CarbonylContact O-C 3.35Å; M223-W226 WeakPolarHBondContact O-CA 3.4Å; M223-W226 WeakPolarHBondContact O-CB 3.5Å; M223-W226 PolarHBondContact O-N 2.91Å; M223-L227 HydrophobicContact CB-CD1 3.49Å; M223-L227 VanDerWaalsContact CB-CD1 3.49Å; M223-L227 HydrophobicContact CB-CG 4.08Å; M223-L227 WeakPolarHBondContact O-CG 3.5Å; M223-L227 PolarHBondContact O-N 2.64Å
224Y41Very low37.7Very low108 Ų10876.5 Ų76.542%0.42441%0.407SS..Hα-helixtrans-55.1-43.2-177.9-104.2-105.7000115.3Y220 A221 W226 L227 F228Y220-Y224 WeakPolarHBondContact O-CD2 3.36Å; Y220-Y224 PolarHBondContact O-N 2.88Å; Y220-Y224 VanDerWaalsContact O-N 3.1Å; A221-Y224 WeakPolarHBondContact O-CB 3.13Å; A221-Y224 PolarHBondContact O-N 2.99Å; Y224-W226 PolarHBondContact O-N 3.22Å; Y224-L227 PolarHBondContact O-N 3.46Å; Y224-F228 AromaticContact CD1-CD2 3.69Å; Y224-F228 HydrophobicContact CD1-CD2 3.69Å; Y224-F228 HydrophobicContact CD1-CE2 4.17Å; Y224-F228 AromaticContact CE1-CD2 3.89Å; Y224-F228 HydrophobicContact CE1-CD2 3.89Å; Y224-F228 AromaticContact CE1-CE2 3.96Å; Y224-F228 HydrophobicContact CE1-CE2 3.96Å; Y224-F228 HydrophobicContact CG-CD2 4.14Å; Y224-F228 PolarHBondContact O-N 3Å
225P37Very low37.2Very low59 Ų5978.2 Ų78.238%0.38342%0.423SS..Hα-helixtrans-61.1-23174.4-23.433.7000113.4A221 M232A221-P225 WeakPolarHBondContact O-CD 3.38Å; P225-M232 HydrophobicContact CG-CE 4.22Å
226W37.9Very low36.8Very low116 Ų11684.3 Ų84.344%0.43946%0.458SS..Hα-helixtrans-100.8-24.9-176.1-5494.6000112.8L59 M223 Y224L59-W226 WeakPolarHBondContact CD1-O 3.46Å; M223-W226 CarbonylContact O-C 3.35Å; M223-W226 WeakPolarHBondContact O-CA 3.4Å; M223-W226 WeakPolarHBondContact O-CB 3.5Å; M223-W226 PolarHBondContact O-N 2.91Å; Y224-W226 PolarHBondContact O-N 3.22Å
227L40.7Very low35.9Very low34 Ų3487.9 Ų87.918%0.17848%0.481CS..Hα-helixtrans-90.1-27175.8-65.1165.7000112.4Y63 M223 Y224Y63-L227 HydrophobicContact CD2-CD2 3.61Å; Y63-L227 HydrophobicContact CE2-CD2 3.32Å; M223-L227 HydrophobicContact CB-CD1 3.49Å; M223-L227 VanDerWaalsContact CB-CD1 3.49Å; M223-L227 HydrophobicContact CB-CG 4.08Å; M223-L227 WeakPolarHBondContact O-CG 3.5Å; M223-L227 PolarHBondContact O-N 2.64Å; Y224-L227 PolarHBondContact O-N 3.46Å
228F35.7Very low35Very low88 Ų8887.5 Ų87.539%0.38649%0.493SS..  trans-134.768.2-175.7-58.4-78.2000112.7Y224 N230 V231Y224-F228 AromaticContact CD1-CD2 3.69Å; Y224-F228 HydrophobicContact CD1-CD2 3.69Å; Y224-F228 HydrophobicContact CD1-CE2 4.17Å; Y224-F228 AromaticContact CE1-CD2 3.89Å; Y224-F228 HydrophobicContact CE1-CD2 3.89Å; Y224-F228 AromaticContact CE1-CE2 3.96Å; Y224-F228 HydrophobicContact CE1-CE2 3.96Å; Y224-F228 HydrophobicContact CG-CD2 4.14Å; Y224-F228 PolarHBondContact O-N 3Å; F228-N230 PolarHBondContact O-N 3.38Å; F228-V231 HydrophobicContact CB-CB 3.96Å; F228-V231 HydrophobicContact CB-CG2 3.87Å; F228-V231 PolarHBondContact O-N 3.32Å
229P33Very low34.2Very low84 Ų8488.8 Ų88.855%0.54552%0.516SS..THydrogen-bonded Turntrans-62.7-14.1-176.124.6-34.3000114.7
230N35.5Very low33.5Very low160 Ų16092.7 Ų92.786%0.85655%0.545SS*.THydrogen-bonded Turntrans-98.3-1.2179.5-63.4-35.2000113.9F228F228-N230 PolarHBondContact O-N 3.38Å
231V32.1Very low32.4Very low108 Ų10894 Ų9466%0.65557%0.573SS**THydrogen-bonded Turntrans-114.3-25.5-171.8-170.90000112.1F228F228-V231 HydrophobicContact CB-CB 3.96Å; F228-V231 HydrophobicContact CB-CG2 3.87Å; F228-V231 PolarHBondContact O-N 3.32Å
232M27.4Very low31.7Very low89 Ų8997.6 Ų97.644%0.43860%0.595SS.*SBendtrans-108112.8170.7-70.6-88.3-113.100108P225P225-M232 HydrophobicContact CG-CE 4.22Å
233G27.3Very low31.2Very low74 Ų7498.9 Ų98.976%0.76362%0.615SS**  trans-50.3150.2-179.600000112.7
234K30.2Very low30.4Very low183 Ų183106.5 Ų106.580%0.79665%0.65SS**  trans-30.7128.7-176.4-61.4179.5179.3-176.30112.7V236K234-V236 PolarHBondContact O-N 2.9Å
235P30.1Very low29.5Very low119 Ų119107.3 Ų107.377%0.77367%0.667SS**  trans-54.5121.616922.8-31000108.3V237P235-V237 PolarHBondContact O-N 3.05Å
236V26.1Very low29Very low142 Ų142113.9 Ų113.986%0.86169%0.692SS**  trans-73.499.2179.4179.90000107K234 A238K234-V236 PolarHBondContact O-N 2.9Å; V236-A238 PolarHBondContact O-N 2.93Å
237V29.1Very low28.4Very low99 Ų99112.1 Ų112.160%0.671%0.71SS**  trans-75.2113.7168.1-170.40000106.5P235 A239P235-V237 PolarHBondContact O-N 3.05Å; V237-A239 PolarHBondContact O-N 2.82Å
238A23.8Very low27.8Very low83 Ų83113.3 Ų113.369%0.68673%0.731SS**  trans-56.1110.216500000107.2V236 T240V236-A238 PolarHBondContact O-N 2.93Å; A238-T240 PolarHBondContact O-N 2.91Å
239A24.6Very low27.4Very low95 Ų95115.6 Ų115.679%0.78575%0.752SS**  trans-55.5110.7178.600000108.6V237 G241V237-A239 PolarHBondContact O-N 2.82Å; A239-G241 PolarHBondContact O-N 2.66Å
240T26.1Very low27.2Very low140 Ų140115.3 Ų115.386%0.85977%0.765SS**  trans-64.690.1163.831.50000106.9A238 S242A238-T240 PolarHBondContact O-N 2.91Å; T240-S242 PolarHBondContact O-N 3.16Å
241G24.6Very low26.9Very low73 Ų73111.5 Ų111.575%0.75376%0.763SS**  trans-63.2103.7-176.900000111.7A239 G243A239-G241 PolarHBondContact O-N 2.66Å; G241-G243 PolarHBondContact O-N 2.72Å
242S24.2Very low26.9Very low128 Ų128112.8 Ų112.890%0.89578%0.777SS**  trans-7993.7144.655.20000107.2T240T240-S242 PolarHBondContact O-N 3.16Å
243G25.8Very low27.1Very low69 Ų69117.5 Ų117.571%0.71180%0.798SS**  trans-169.385.7-175.700000113.8G241G241-G243 PolarHBondContact O-N 2.72Å
244Q26.1Very low27.3Very low185 Ų185121.2 Ų121.286%0.86481%0.806SS**  trans1.3121.5153.8-77.9172.9-48.700119.7
245T23.2Very low27.3Very low126 Ų126118.4 Ų118.477%0.77381%0.809SS**  trans44.2124.6132.450.70000121.2
246Q26.6Very low27.2Very low196 Ų196116.8 Ų116.892%0.91681%0.814SS**  146.1110.7109.9-166.9167.711.500114.5
247G25.3Very low27.4Very low80 Ų80114 Ų11483%0.82581%0.814SS**  trans102.8113.2135.900000122.4
248G27.4Very low27.3Very low59 Ų59113.9 Ų113.961%0.60882%0.824SS**  trans92.995.8138.200000119.3
249T26.2Very low27.5Very low135 Ų135115.7 Ų115.783%0.82883%0.831SS**  80.8114.384.152.90000117.8Y170Y170-T249 PolarHBondContact OH-N 3.46Å; Y170-T249 VanDerWaalsContact OH-N 3.15Å
250G30.2Very low27.7Very low79 Ų79115.4 Ų115.481%0.81484%0.837SS**  trans135111.5134.200000119.6
251G29.4Very low27.7Very low80 Ų80112.4 Ų112.483%0.82583%0.834SS**  115.786.9125.800000122.7
252S31.6Very low27.9Very low134 Ų134118.4 Ų118.494%0.93784%0.842SS**  trans68135.7133.7-70.30000126.8
253Q30.5Very low28Very low189 Ų189119 Ų11988%0.88384%0.841SS**  trans-88171.5173.7-65.5170.7-57.900114.1
254T31.5Very low28.2Very low151 Ų151119.7 Ų119.793%0.92685%0.848SS**  -169.4160.912921.90000113.3
255S30.6Very low28.1Very low125 Ų125115 Ų11587%0.87485%0.85SS**  trans-133165.6-152.950.90000114.7
256G29Very low28.2Very low85 Ų85112.3 Ų112.388%0.87685%0.847SS**  trans135.3142.2157.700000113.8
257G28.8Very low28.3Very low82 Ų82111.4 Ų111.485%0.84585%0.846SS**  cis-173177.4900000112.2
258A28Very low28.2Very low98 Ų98114.9 Ų114.981%0.8185%0.845SS**  trans-77.5170.8-166.200000116.7
259S28.7Very low28.2Very low121 Ų121117.9 Ų117.985%0.84685%0.854SS**  165.4153.474.642.90000114.9
260G28.1Very low28.2Very low88 Ų88117.3 Ų117.391%0.90785%0.846SS**  trans83.1140.4151.500000119
261G26.7Very low28Very low77 Ų77121.6 Ų121.679%0.79484%0.842SS**  cis165.1166.1200000110.4
262Q28.8Very low27.8Very low199 Ų199122.9 Ų122.993%0.9384%0.839SS**  trans96.3153.8165.9-81.2-178.30.300122.5
263T26Very low27.5Very low140 Ų140126.1 Ų126.186%0.85984%0.836SS**  trans-140.6155.7-132.735.10000112.8
264G28.8Very low27.3Very low85 Ų85123.5 Ų123.588%0.87683%0.827SS**  trans117.7134.2158.100000113.5
265G25.2Very low27.1Very low86 Ų86122.2 Ų122.289%0.88782%0.821SS**  cis140.2117.47.600000109.2
266G24.4Very low27.1Very low70 Ų70119.6 Ų119.672%0.72282%0.815SS**  trans126.2125.1149.200000120.7
267I28.4Very low27.3Very low176 Ų176123.3 Ų123.390%0.90381%0.813SS**  trans100.9105.9135.9-46.2156.3000118.5
268L24.3Very low27.3Very low153 Ų153127 Ų12780%0.80181%0.814SS**  trans-71.3159.4162.9-82.2148.7000110.9
269P27.8Very low27.4Very low123 Ų123131.5 Ų131.580%0.79982%0.815SS**  -160.2158.38242.3-20.1000120
270D26.6Very low27.4Very low122 Ų122133.5 Ų133.565%0.65282%0.816SS**  trans72.8127.1138.7-1224.8000125.4
271K24.5Very low27.5Very low170 Ų170134.8 Ų134.874%0.73981%0.808SS**  trans9132.9148-66.7162.1-161.7156.60118.5
272S24.7Very low27.6Very low107 Ų107136.8 Ų136.875%0.74881%0.81SS**  159.4139.8109.9-66.60000110.5
273K25.3Very low27.7Very low202 Ų202135.6 Ų135.688%0.87881%0.809SS**  trans93.991.8163.8-52.8178.7-178.6-174.50116.5
274L27.9Very low27.9Very low133 Ų133132 Ų13270%0.69680%0.799SS**  trans-115.9115149.8-90.2154.4000108.4
275P26Very low28Very low124 Ų124131.9 Ų131.981%0.80580%0.798SS**  trans-79.8137.5166.432-26.8000109
276G31.3Very low28.2Very low71 Ų71131.9 Ų131.973%0.73280%0.799SS**  trans138.9-10.3168.400000117.6N278G276-N278 PolarHBondContact O-N 3.46Å
277L32.3Very low28.5Very low162 Ų162132.6 Ų132.685%0.84881%0.805SS**  trans-7318.9-172.5-118.698000117
278N29.1Very low28.7Very low161 Ų161127.4 Ų127.486%0.86180%0.795SS**  trans-109.719.7-168.8-84.4-7.4000116.3G276G276-N278 PolarHBondContact O-N 3.46Å
279K30.4Very low29.1Very low192 Ų192128.6 Ų128.684%0.83580%0.801SS**  trans-124.831.5-179.9-73.6-165.8178.1-176.30115.7P281K279-P281 WeakPolarHBondContact O-CD 3.48Å
280L29.8Very low29.3Very low163 Ų163126.2 Ų126.285%0.85380%0.798SS**  trans-89.7114.4159.4-80.8161.8000108.7S282L280-S282 PolarHBondContact O-N 3.4Å
281P29.7Very low29.6Very low115 Ų115123.5 Ų123.575%0.74780%0.799SS**  trans-66.2106.3163.420.8-16.9000107K279 L283K279-P281 WeakPolarHBondContact O-CD 3.48Å; P281-L283 PolarHBondContact O-N 2.97Å
282S28.9Very low30.1Very low119 Ų119123.6 Ų123.683%0.83281%0.807SS**  trans-57.290.7160.7-177.80000107.5L280 G284L280-S282 PolarHBondContact O-N 3.4Å; S282-G284 PolarHBondContact O-N 2.83Å
283L31.2Very low30.6Very low173 Ų173122.7 Ų122.791%0.90680%0.8SS**  trans-84.299.8169.4-15776000107P281P281-L283 PolarHBondContact O-N 2.97Å
284G29.9Very low31.3Very low64 Ų64122.7 Ų122.766%0.6680%0.801SS**  trans-57.3146.8-170.700000115S282S282-G284 PolarHBondContact O-N 2.83Å
285G29.7Very low31.8Very low83 Ų83124.1 Ų124.186%0.85681%0.808SS**  trans-72.4138.5160.900000111.4
286G29.9Very low32.5Very low87 Ų87124.1 Ų124.190%0.89781%0.808SS**  trans78104.6137.300000117.3
287G31.4Very low32.6Very low84 Ų84124.1 Ų124.187%0.86681%0.808SS**  trans138.397.8144.300000115.6
288G31.3Very low33Very low67 Ų67124.5 Ų124.569%0.69181%0.809SS**  108106.6121.200000118.4
289I33.3Very low33.1Very low179 Ų179123.6 Ų123.692%0.91884%0.838SS**  trans66.3116131.1-44.9160000117.4
290G32.1Very low33.2Very low72 Ų72120.2 Ų120.274%0.74284%0.838SS**  125.595.6129.200000117
291G33.9Very low33.4Very low65 Ų65117.9 Ų117.967%0.6784%0.838SS**  90.7124.4119.600000119
292L33.7Very low33.6Very low172 Ų172118.1 Ų118.190%0.90184%0.843SS**  trans71.9135.8143.3-57.7145.6000115.1
293S36.2Very low33.9Very low88 Ų88118.1 Ų118.162%0.61584%0.843SS**  cis178.9154.52.7-95.50000106.3
294K39.3Very low34.1Very low203 Ų203114.6 Ų114.688%0.88384%0.839SS**  trans81.999.2155.4-68.4170-179.6-175.50119.8
295L39.4Very low34.3Very low163 Ų163118 Ų11885%0.85385%0.851SS**  trans-43.7157.8134.6-83.4157000112.5
296P39.2Very low34.7Very low123 Ų123120.5 Ų120.580%0.79985%0.851SS**  -143.3159.167.429.7-6.2000113.8
297G33.2Very low35Very low71 Ų71123.1 Ų123.173%0.73285%0.847SS**  94.9101.656.900000110
298I41.3Very low35.3Very low170 Ų170126.3 Ų126.387%0.87285%0.846SS**  trans-142116.7170.1-49.5175.5000104.3
299G31.2Very low35.7Very low143 Ų143131.7 Ų131.7100%1.47486%0.86SS**  cis90.5014.300000110.6

Retrieved 299 of 299 residues in 95.4 ms (Link to these results)

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