A0A087YBI5_POEFO Loading...

Aldose 1-epimerase

Mutarotase that catalyzes the interconversion of beta-D-galactose and alpha-D-galactose during galactose metabolism. Beta-D-galactose is metabolized in the liver into glucose 1-phosphate, the primary metabolic fuel, by the action of four enzymes that constitute the Leloir pathway: GALM, GALK1 (galactokinase), GALT (galactose-1-phosphate uridylyltransferase) and GALE (UDP-galactose-4'-epimerase). Involved in the maintenance of the equilibrium between the beta- and alpha-anomers of galactose, therefore ensuring a sufficient supply of the alpha-anomer for GALK1. Also active on D-glucose although shows a preference for galactose over glucose.

AlphaFold DB , UniProt , Accession A0A087YBI5, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 344 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
1M82.2Confident96.4Very high229 Ų22996.3 Ų96.3100%1.12848%0.482SS*.  0140.30-73.3-173-86.400108
2T96.4Very high96.3Very high33 Ų3389.2 Ų89.220%0.20245%0.448CS..  trans-73.5131.8177.7-61.90000109.3L23 Q24 L151T2-L23 HydrophobicContact CG2-CB 4.48Å; T2-Q24 CarbonylContact C-O 3.54Å; T2-Q24 WeakPolarHBondContact CA-O 3.44Å; T2-L151 WeakPolarHBondContact CB-O 3.35Å; T2-L151 HydrophobicContact CG2-CB 3.98Å; T2-L151 HydrophobicContact CG2-CD2 4.26Å; T2-L151 HydrophobicContact CG2-CG 4.33Å; T2-L151 PolarHBondContact OG1-O 3.19Å
3Q98.1Very high96.1Very high143 Ų14391.5 Ų91.567%0.66847%0.473SS*.EExtended strand (participates in β ladder)trans-88.9133.8172-66.1178-900109.1Q24Q3-Q24 HydrophobicContact CB-CB 4.39Å; Q3-Q24 PolarHBondContact N-O 3.12Å; Q3-Q24 PolarHBondContact O-N 2.63Å
4V98.6Very high95.8Very high29 Ų2991.4 Ų91.418%0.17651%0.505CS..EExtended strand (participates in β ladder)trans-117.7133.9175.3-173.80000108.2W21 T22 L23 E121V4-W21 HydrophobicContact CG1-CE3 3.87Å; V4-W21 HydrophobicContact CG1-CZ3 4.01Å; V4-T22 WeakPolarHBondContact CA-O 3.36Å; V4-L23 HydrophobicContact CB-CD2 4.38Å; V4-L23 HydrophobicContact CG1-CD2 3.85Å; V4-L23 HydrophobicContact CG2-CD2 3.93Å; V4-E121 HydrophobicContact CB-CG 4.36Å; V4-E121 HydrophobicContact CG1-CG 3.95Å
5S98.6Very high95.7Very high69 Ų6991.7 Ų91.748%0.48351%0.505SS..EExtended strand (participates in β ladder)trans-148.5160.3171.863.40000109.8W21 T22S5-W21 CarbonylContact O-C 3.4Å; S5-W21 WeakPolarHBondContact O-CA 3.31Å; S5-T22 PolarHBondContact N-O 3.27Å; S5-T22 VanDerWaalsContact N-O 3.1Å; S5-T22 PolarHBondContact O-N 3.28Å
6H98.4Very high95.6Very high98 Ų9887.5 Ų87.545%0.45449%0.489SS..EExtended strand (participates in β ladder)trans-144.4159.5173.266.5-78.5000110.7M20 W21H6-M20 VanDerWaalsContact CA-O 3.27Å; H6-M20 WeakPolarHBondContact CA-O 3.48Å; H6-W21 HydrophobicContact CB-CB 4.5Å; H6-W21 HydrophobicContact CB-CD2 3.53Å; H6-W21 HydrophobicContact CB-CE3 3.81Å; H6-W21 HydrophobicContact CB-CG 3.87Å; H6-W21 HydrophobicContact CB-CH2 4.35Å; H6-W21 HydrophobicContact CB-CZ2 4.12Å; H6-W21 HydrophobicContact CB-CZ3 4.2Å; H6-W21 AromaticContact CE1-CH2 4Å; H6-W21 AromaticContact CG-CE2 3.91Å; H6-W21 AromaticContact CG-CH2 3.91Å; H6-W21 AromaticContact CG-CZ2 3.82Å; H6-W21 AromaticContact ND1-CH2 3.54Å; H6-W21 AromaticContact ND1-CZ2 3.92Å; H6-W21 AromaticContact ND1-CZ3 3.68Å
7Q98.3Very high95.7Very high115 Ų11585.9 Ų85.954%0.53749%0.485SS..EExtended strand (participates in β ladder)trans-148.2151.8173.261.2-173.8-27.700109.4W9 D19 M20Q7-W9 PolarHBondContact O-N 3.06Å; Q7-D19 WeakPolarHBondContact O-CA 3.42Å; Q7-M20 HydrophobicContact CG-CE 4.44Å; Q7-M20 PolarHBondContact N-O 3.06Å; Q7-M20 VanDerWaalsContact N-O 3.12Å; Q7-M20 VanDerWaalsContact NE2-CE 3.3Å; Q7-M20 PolarHBondContact O-N 3.4Å
8Q98Very high95.9Very high131 Ų13181.2 Ų81.261%0.61246%0.458SS*.EExtended strand (participates in β ladder)trans-61.5128.9169.3-172.4179.5-8.400109.3D19Q8-D19 WeakPolarHBondContact CA-OD1 3.43Å
9W97.4Very high96Very high59 Ų5978.9 Ų78.922%0.22345%0.445CS..EExtended strand (participates in β ladder)trans-107.9-34-175.9-171.874.2000112.5Q7 V18 M20 L33 D59 N60 L61 Y64Q7-W9 PolarHBondContact O-N 3.06Å; W9-V18 WeakPolarHBondContact CA-O 3.09Å; W9-V18 WeakPolarHBondContact CB-O 3.26Å; W9-V18 HydrophobicContact CE3-CG1 4.13Å; W9-V18 PolarHBondContact N-O 3.01Å; W9-M20 HydrophobicContact CB-CB 3.83Å; W9-M20 HydrophobicContact CG-CB 4.02Å; W9-L33 HydrophobicContact CD2-CD2 4.03Å; W9-L33 HydrophobicContact CE3-CD1 4.32Å; W9-L33 HydrophobicContact CE3-CD2 3.98Å; W9-L33 HydrophobicContact CG-CD2 4.29Å; W9-L33 HydrophobicContact CH2-CD1 4.11Å; W9-L33 HydrophobicContact CZ3-CD1 3.8Å; W9-L33 HydrophobicContact CZ3-CD2 4.26Å; W9-D59 WeakPolarHBondContact CZ2-O 3.5Å; W9-N60 WeakPolarHBondContact CH2-O 3.49Å; W9-L61 HydrophobicContact CE3-CB 3.77Å; W9-L61 HydrophobicContact CE3-CD1 3.88Å; W9-L61 HydrophobicContact CE3-CD2 4.49Å; W9-L61 HydrophobicContact CE3-CG 4.23Å; W9-L61 HydrophobicContact CH2-CB 3.76Å; W9-L61 HydrophobicContact CH2-CD1 4.5Å; W9-L61 HydrophobicContact CZ3-CB 3.23Å; W9-L61 HydrophobicContact CZ3-CD1 3.4Å; W9-L61 VanDerWaalsContact CZ3-CD1 3.4Å; W9-L61 HydrophobicContact CZ3-CG 3.82Å; W9-Y64 AromaticContact CH2-CD2 3.89Å; W9-Y64 HydrophobicContact CH2-CD2 3.89Å; W9-Y64 HydrophobicContact CH2-CE2 4.15Å; W9-Y64 HydrophobicContact CZ3-CD2 4.39Å
10G97.3Very high96.2Very high19 Ų1975.6 Ų75.620%0.19643%0.426CS..EExtended strand (participates in β ladder)trans-176.4-161.917400000112.9V18G10-V18 PolarHBondContact N-O 3.23Å; G10-V18 PolarHBondContact O-N 2.86Å
11Q97.1Very high96.3Very high134 Ų13472.4 Ų72.463%0.62641%0.407SS*.EExtended strand (participates in β ladder)trans-142.3134.2178-171.3176.1200109.7G16 L61Q11-G16 WeakPolarHBondContact CA-O 3.19Å; Q11-G16 WeakPolarHBondContact CG-O 3.33Å; Q11-L61 WeakPolarHBondContact O-CD2 3.3Å
12V95.8Very high97.1Very high11 Ų1162.1 Ų62.17%0.06736%0.357CS..EExtended strand (participates in β ladder)trans-99.5120.6171.8-177.60000108.3G14 L15 G16 V18 L61 V65V12-G14 PolarHBondContact O-N 3.19Å; V12-L15 HydrophobicContact CB-CB 4.1Å; V12-L15 HydrophobicContact CB-CD1 4.45Å; V12-L15 HydrophobicContact CG1-CB 4.14Å; V12-L15 HydrophobicContact CG1-CD1 3.83Å; V12-L15 HydrophobicContact CG1-CG 4.08Å; V12-L15 PolarHBondContact O-N 2.71Å; V12-G16 PolarHBondContact N-O 2.91Å; V12-G16 PolarHBondContact O-N 3.29Å; V12-V18 HydrophobicContact CG2-CG2 3.8Å; V12-L61 HydrophobicContact CG2-CD1 3.95Å; V12-L61 HydrophobicContact CG2-CD2 3.92Å; V12-L61 HydrophobicContact CG2-CG 4.2Å; V12-V65 HydrophobicContact CG1-CG2 4.27Å; V12-V65 HydrophobicContact CG2-CG2 3.72Å
13P92.6Very high97.2Very high120 Ų12060.5 Ų60.578%0.77935%0.347SS*.THydrogen-bonded Turntrans-52.4126.8177.6-27.735.4000111.6L15P13-L15 VanDerWaalsContact C-N 3.26Å; P13-L15 PolarHBondContact O-N 2.92Å
14G92.9Very high97.2Very high89 Ų8956.3 Ų56.392%0.91833%0.328SS*.THydrogen-bonded Turntrans81-16.4-18000000116.2V12V12-G14 PolarHBondContact O-N 3.19Å
15L93.4Very high97.1Very high97 Ų9755.1 Ų55.151%0.50832%0.321SS..THydrogen-bonded Turntrans-106.5-30.7178.5-59.6-177.5000113.7V12 P13 K114 V116V12-L15 HydrophobicContact CB-CB 4.1Å; V12-L15 HydrophobicContact CB-CD1 4.45Å; V12-L15 HydrophobicContact CG1-CB 4.14Å; V12-L15 HydrophobicContact CG1-CD1 3.83Å; V12-L15 HydrophobicContact CG1-CG 4.08Å; V12-L15 PolarHBondContact O-N 2.71Å; P13-L15 VanDerWaalsContact C-N 3.26Å; P13-L15 PolarHBondContact O-N 2.92Å; L15-K114 WeakPolarHBondContact CD1-O 3.43Å; L15-V116 HydrophobicContact CB-CB 4.44Å; L15-V116 HydrophobicContact CB-CG2 3.73Å; L15-V116 HydrophobicContact CD1-CG2 4.28Å
16G94.9Very high96.9Very high24 Ų2456 Ų5625%0.24733%0.325CS..EExtended strand (participates in β ladder)trans117.6-165.3176.300000114.4Q11 V12Q11-G16 WeakPolarHBondContact CA-O 3.19Å; Q11-G16 WeakPolarHBondContact CG-O 3.33Å; V12-G16 PolarHBondContact N-O 2.91Å; V12-G16 PolarHBondContact O-N 3.29Å
17S97.6Very high96.6Very high61 Ų6154.5 Ų54.543%0.42732%0.318SS..EExtended strand (participates in β ladder)trans-72.6141.6-179.151.80000111.6V116S17-V116 WeakPolarHBondContact O-CG1 3.36Å
18V98.7Very high96.6Very high0 Ų049.1 Ų49.10%029%0.293CS..EExtended strand (participates in β ladder)trans-111.5126.6172176.90000108.1W9 G10 V12 L33 T34 L35 L61 V116W9-V18 WeakPolarHBondContact CA-O 3.09Å; W9-V18 WeakPolarHBondContact CB-O 3.26Å; W9-V18 HydrophobicContact CE3-CG1 4.13Å; W9-V18 PolarHBondContact N-O 3.01Å; G10-V18 PolarHBondContact N-O 3.23Å; G10-V18 PolarHBondContact O-N 2.86Å; V12-V18 HydrophobicContact CG2-CG2 3.8Å; V18-L33 HydrophobicContact CG1-CB 4.28Å; V18-T34 WeakPolarHBondContact CA-OG1 3.24Å; V18-L35 HydrophobicContact CG1-CB 3.86Å; V18-L35 HydrophobicContact CG2-CB 3.96Å; V18-L61 HydrophobicContact CB-CD1 4.31Å; V18-L61 HydrophobicContact CB-CD2 4.48Å; V18-L61 HydrophobicContact CG1-CD1 4.29Å; V18-L61 HydrophobicContact CG2-CD1 4.07Å; V18-L61 HydrophobicContact CG2-CD2 4.38Å; V18-V116 HydrophobicContact CG2-CG2 3.97Å
19D98.6Very high96.6Very high38 Ų3846.5 Ų46.520%0.20328%0.277CS..EExtended strand (participates in β ladder)trans-105.2149.7176.1-61.8-20000109.8Q7 Q8 L33 T34Q7-D19 WeakPolarHBondContact O-CA 3.42Å; Q8-D19 WeakPolarHBondContact CA-OD1 3.43Å; D19-L33 WeakPolarHBondContact O-CA 3.37Å; D19-T34 HydrophobicContact CB-CG2 3.93Å; D19-T34 PolarHBondContact N-OG1 3.06Å; D19-T34 PolarHBondContact O-N 2.88Å
20M98.8Very high96.7Very high12 Ų1243.7 Ų43.76%0.05927%0.267CS..EExtended strand (participates in β ladder)trans-109.4116.7171-177.8178.970.900109.2H6 Q7 W9 E31 V32 L33H6-M20 VanDerWaalsContact CA-O 3.27Å; H6-M20 WeakPolarHBondContact CA-O 3.48Å; Q7-M20 HydrophobicContact CG-CE 4.44Å; Q7-M20 PolarHBondContact N-O 3.06Å; Q7-M20 VanDerWaalsContact N-O 3.12Å; Q7-M20 VanDerWaalsContact NE2-CE 3.3Å; Q7-M20 PolarHBondContact O-N 3.4Å; W9-M20 HydrophobicContact CB-CB 3.83Å; W9-M20 HydrophobicContact CG-CB 4.02Å; M20-E31 HydrophobicContact CG-CB 4.25Å; M20-E31 HydrophobicContact SD-CB 4.23Å; M20-E31 HydrophobicContact SD-CG 4.28Å; M20-V32 CarbonylContact C-O 3.54Å; M20-V32 WeakPolarHBondContact CA-O 3.36Å; M20-L33 HydrophobicContact CB-CD2 3.73Å; M20-L33 HydrophobicContact CG-CD2 3.87Å
21W98.9Very high96.7Very high9 Ų943.2 Ų43.23%0.03426%0.26CS..EExtended strand (participates in β ladder)trans-91.7135174.5-69.275.5000109.7V4 S5 H6 E31 V32 A119 E121 V126V4-W21 HydrophobicContact CG1-CE3 3.87Å; V4-W21 HydrophobicContact CG1-CZ3 4.01Å; S5-W21 CarbonylContact O-C 3.4Å; S5-W21 WeakPolarHBondContact O-CA 3.31Å; H6-W21 HydrophobicContact CB-CB 4.5Å; H6-W21 HydrophobicContact CB-CD2 3.53Å; H6-W21 HydrophobicContact CB-CE3 3.81Å; H6-W21 HydrophobicContact CB-CG 3.87Å; H6-W21 HydrophobicContact CB-CH2 4.35Å; H6-W21 HydrophobicContact CB-CZ2 4.12Å; H6-W21 HydrophobicContact CB-CZ3 4.2Å; H6-W21 AromaticContact CE1-CH2 4Å; H6-W21 AromaticContact CG-CE2 3.91Å; H6-W21 AromaticContact CG-CH2 3.91Å; H6-W21 AromaticContact CG-CZ2 3.82Å; H6-W21 AromaticContact ND1-CH2 3.54Å; H6-W21 AromaticContact ND1-CZ2 3.92Å; H6-W21 AromaticContact ND1-CZ3 3.68Å; W21-E31 CarbonylContact O-C 3.47Å; W21-E31 VanDerWaalsContact O-CA 3.26Å; W21-E31 WeakPolarHBondContact O-CA 3.32Å; W21-V32 HydrophobicContact CB-CB 4.46Å; W21-V32 PolarHBondContact N-O 2.88Å; W21-V32 PolarHBondContact O-N 2.78Å; W21-A119 HydrophobicContact CZ2-CB 3.95Å; W21-E121 HydrophobicContact CH2-CB 3.88Å; W21-E121 HydrophobicContact CZ3-CB 3.69Å; W21-E121 HydrophobicContact CZ3-CG 4.12Å; W21-V126 HydrophobicContact CB-CB 4.43Å; W21-V126 HydrophobicContact CB-CG1 4.17Å; W21-V126 HydrophobicContact CD2-CB 3.84Å; W21-V126 HydrophobicContact CD2-CG1 4.49Å; W21-V126 HydrophobicContact CD2-CG2 3.5Å; W21-V126 HydrophobicContact CE3-CB 3.78Å; W21-V126 HydrophobicContact CE3-CG2 3.81Å; W21-V126 HydrophobicContact CG-CB 4.13Å; W21-V126 HydrophobicContact CG-CG1 4.27Å; W21-V126 HydrophobicContact CG-CG2 3.88Å; W21-V126 HydrophobicContact CH2-CG2 4.39Å; W21-V126 HydrophobicContact CZ2-CG2 4.12Å; W21-V126 HydrophobicContact CZ3-CB 4.38Å; W21-V126 HydrophobicContact CZ3-CG2 4.24Å
22T98.9Very high96.8Very high13 Ų1336.9 Ų36.98%0.0823%0.23CC..EExtended strand (participates in β ladder)trans-114.3124.7174.4-60.20000109.5V4 S5 R29 V30V4-T22 WeakPolarHBondContact CA-O 3.36Å; S5-T22 PolarHBondContact N-O 3.27Å; S5-T22 VanDerWaalsContact N-O 3.1Å; S5-T22 PolarHBondContact O-N 3.28Å; T22-R29 HydrophobicContact CG2-CG 4.14Å; T22-V30 CarbonylContact C-O 3.48Å; T22-V30 WeakPolarHBondContact CA-O 3.38Å
23L98.8Very high97Very high0 Ų036.3 Ų36.30%023%0.227CC..EExtended strand (participates in β ladder)trans-108.3121171.1-47.3-178.6000108.2T2 V4 R29 V30 Y149 L151 L156T2-L23 HydrophobicContact CG2-CB 4.48Å; V4-L23 HydrophobicContact CB-CD2 4.38Å; V4-L23 HydrophobicContact CG1-CD2 3.85Å; V4-L23 HydrophobicContact CG2-CD2 3.93Å; L23-R29 CarbonylContact O-C 3.54Å; L23-R29 WeakPolarHBondContact O-CA 3.46Å; L23-V30 HydrophobicContact CB-CB 4.36Å; L23-V30 PolarHBondContact N-O 3.43Å; L23-V30 PolarHBondContact O-N 2.8Å; L23-Y149 WeakPolarHBondContact CD1-O 3.38Å; L23-L151 HydrophobicContact CB-CB 4Å; L23-L151 HydrophobicContact CB-CD2 4.11Å; L23-L151 HydrophobicContact CD1-CB 4.31Å; L23-L156 HydrophobicContact CD1-CD1 4.26Å
24Q98.4Very high97.3Very high54 Ų5430.8 Ų30.825%0.25219%0.191SC..EExtended strand (participates in β ladder)trans-129.4121.3-174.3-177.975.761.100111.9T2 Q3 V28T2-Q24 CarbonylContact C-O 3.54Å; T2-Q24 WeakPolarHBondContact CA-O 3.44Å; Q3-Q24 HydrophobicContact CB-CB 4.39Å; Q3-Q24 PolarHBondContact N-O 3.12Å; Q3-Q24 PolarHBondContact O-N 2.63Å; Q24-V28 PolarHBondContact NE2-O 3.14Å
25S96.7Very high97.6Very high5 Ų526.7 Ų26.74%0.03515%0.147CC..  trans-107.6173.6161.179.30000110Q27 V28 G153S25-Q27 PolarHBondContact O-N 2.73Å; S25-Q27 VanDerWaalsContact O-N 3.15Å; S25-Q27 PolarHBondContact OG-N 3.13Å; S25-V28 PolarHBondContact N-O 3.03Å; S25-V28 PolarHBondContact OG-N 2.78Å; S25-V28 PolarHBondContact OG-O 3.33Å; S25-G153 WeakPolarHBondContact CB-O 3.21Å; S25-G153 PolarHBondContact OG-O 3.41Å
26P93.3Very high97.8Very high86 Ų8622 Ų2256%0.55812%0.123SC*.SBendtrans-61.9-18.4175-2232.2000115.2R45P26-R45 PolarHBondContact O-NE 3.08Å; P26-R45 PolarHBondContact O-NH2 3.42Å
27Q91.8Very high98Very high68 Ų6820.9 Ų20.932%0.31811%0.111SC..SBendtrans-109.5-32.5-172.1-66.474.512.400113.2S25 M51 E154S25-Q27 PolarHBondContact O-N 2.73Å; S25-Q27 VanDerWaalsContact O-N 3.15Å; S25-Q27 PolarHBondContact OG-N 3.13Å; Q27-M51 VanDerWaalsContact O-SD 3.35Å; Q27-E154 HydrophobicContact CB-CG 3.63Å; Q27-E154 HydrophobicContact CG-CG 3.82Å
28V97.9Very high98Very high1 Ų118.2 Ų18.21%0.0069%0.092CC..EExtended strand (participates in β ladder)trans-134.4139.1-171.7-1790000110.2Q24 S25 V30 V42 S43 C44 L151 F341Q24-V28 PolarHBondContact NE2-O 3.14Å; S25-V28 PolarHBondContact N-O 3.03Å; S25-V28 PolarHBondContact OG-N 2.78Å; S25-V28 PolarHBondContact OG-O 3.33Å; V28-V30 HydrophobicContact CG1-CG2 3.83Å; V28-V42 HydrophobicContact CG1-CG1 4.47Å; V28-S43 WeakPolarHBondContact CA-O 3.39Å; V28-C44 HydrophobicContact CG2-CB 4.3Å; V28-L151 HydrophobicContact CB-CD1 4.08Å; V28-L151 HydrophobicContact CB-CD2 4.32Å; V28-L151 HydrophobicContact CG1-CD1 4.04Å; V28-L151 HydrophobicContact CG1-CD2 4.4Å; V28-F341 HydrophobicContact CG1-CD2 4.12Å; V28-F341 HydrophobicContact CG2-CB 3.97Å; V28-F341 HydrophobicContact CG2-CD2 4.14Å; V28-F341 HydrophobicContact CG2-CG 4.43Å
29R98.7Very high98.1Very high76 Ų7618.3 Ų18.329%0.2879%0.093SC..EExtended strand (participates in β ladder)trans-122.6126.3170-175175.6-173.4-108.9-13.9109T22 L23 E31 V42 S43 M51T22-R29 HydrophobicContact CG2-CG 4.14Å; L23-R29 CarbonylContact O-C 3.54Å; L23-R29 WeakPolarHBondContact O-CA 3.46Å; R29-E31 IonicContact CZ-OE1 2.75Å; R29-E31 IonicContact NH1-OE1 3.4Å; R29-E31 PolarHBondContact NH1-OE1 3.28Å; R29-E31 IonicContact NH2-OE1 3.98Å; R29-E31 PolarHBondContact NH2-OE1 2.6Å; R29-V42 CarbonylContact O-C 3.55Å; R29-V42 WeakPolarHBondContact O-CA 3.45Å; R29-S43 PolarHBondContact N-O 2.99Å; R29-S43 PolarHBondContact O-N 3.22Å; R29-M51 HydrophobicContact CB-CE 4.21Å
30V98.9Very high98.1Very high0 Ų018 Ų180%09%0.089CC..EExtended strand (participates in β ladder)trans-120.9134.6177-173.40000109T22 L23 V28 V32 I39 S41 V42 L156T22-V30 CarbonylContact C-O 3.48Å; T22-V30 WeakPolarHBondContact CA-O 3.38Å; L23-V30 HydrophobicContact CB-CB 4.36Å; L23-V30 PolarHBondContact N-O 3.43Å; L23-V30 PolarHBondContact O-N 2.8Å; V28-V30 HydrophobicContact CG1-CG2 3.83Å; V30-V32 HydrophobicContact CG1-CG2 3.98Å; V30-I39 HydrophobicContact CG1-CG2 4.18Å; V30-S41 WeakPolarHBondContact CA-O 3.32Å; V30-V42 HydrophobicContact CG1-CG2 4.42Å; V30-L156 HydrophobicContact CG1-CD1 4.39Å; V30-L156 HydrophobicContact CG1-CD2 4.01Å; V30-L156 HydrophobicContact CG2-CD1 4.24Å; V30-L156 HydrophobicContact CG2-CD2 4.14Å
31E98.9Very high98.1Very high10 Ų1017.6 Ų17.65%0.0479%0.087CC..EExtended strand (participates in β ladder)trans-112.6127.5170.1-63176.8166.800109.5M20 W21 R29 I39 R40 S41M20-E31 HydrophobicContact CG-CB 4.25Å; M20-E31 HydrophobicContact SD-CB 4.23Å; M20-E31 HydrophobicContact SD-CG 4.28Å; W21-E31 CarbonylContact O-C 3.47Å; W21-E31 VanDerWaalsContact O-CA 3.26Å; W21-E31 WeakPolarHBondContact O-CA 3.32Å; R29-E31 IonicContact CZ-OE1 2.75Å; R29-E31 IonicContact NH1-OE1 3.4Å; R29-E31 PolarHBondContact NH1-OE1 3.28Å; R29-E31 IonicContact NH2-OE1 3.98Å; R29-E31 PolarHBondContact NH2-OE1 2.6Å; E31-I39 CarbonylContact O-C 3.55Å; E31-R40 HydrophobicContact CB-CB 4.23Å; E31-R40 PolarHBondContact O-N 3.44Å; E31-R40 IonicContact OE2-CZ 3.52Å; E31-R40 IonicContact OE2-NE 3.51Å; E31-R40 IonicContact OE2-NH1 3.04Å; E31-R40 PolarHBondContact OE2-NH1 2.9Å; E31-S41 PolarHBondContact N-O 3.05Å; E31-S41 PolarHBondContact O-N 2.94Å
32V98.9Very high98.1Very high0 Ų017.2 Ų17.20%09%0.086CC..EExtended strand (participates in β ladder)trans-121.3131.5-179.5-1760000109.6M20 W21 V30 I38 V126 L128 Y149M20-V32 CarbonylContact C-O 3.54Å; M20-V32 WeakPolarHBondContact CA-O 3.36Å; W21-V32 HydrophobicContact CB-CB 4.46Å; W21-V32 PolarHBondContact N-O 2.88Å; W21-V32 PolarHBondContact O-N 2.78Å; V30-V32 HydrophobicContact CG1-CG2 3.98Å; V32-I38 CarbonylContact C-O 3.44Å; V32-I38 VanDerWaalsContact CA-O 3.23Å; V32-I38 WeakPolarHBondContact CA-O 3.38Å; V32-V126 HydrophobicContact CB-CG1 4.48Å; V32-L128 HydrophobicContact CG1-CD1 4.08Å; V32-Y149 HydrophobicContact CG1-CD2 3.84Å; V32-Y149 HydrophobicContact CG1-CE2 4.09Å; V32-Y149 HydrophobicContact CG2-CD2 4.15Å; V32-Y149 HydrophobicContact CG2-CG 4.35Å
33L98.9Very high98.1Very high0 Ų017.4 Ų17.40%09%0.087CC..EExtended strand (participates in β ladder)trans-94.4145.7173.9-56.7177.7000110.5W9 V18 D19 M20 L35 A37 I38 R40 Y64W9-L33 HydrophobicContact CD2-CD2 4.03Å; W9-L33 HydrophobicContact CE3-CD1 4.32Å; W9-L33 HydrophobicContact CE3-CD2 3.98Å; W9-L33 HydrophobicContact CG-CD2 4.29Å; W9-L33 HydrophobicContact CH2-CD1 4.11Å; W9-L33 HydrophobicContact CZ3-CD1 3.8Å; W9-L33 HydrophobicContact CZ3-CD2 4.26Å; V18-L33 HydrophobicContact CG1-CB 4.28Å; D19-L33 WeakPolarHBondContact O-CA 3.37Å; M20-L33 HydrophobicContact CB-CD2 3.73Å; M20-L33 HydrophobicContact CG-CD2 3.87Å; L33-L35 HydrophobicContact CB-CB 4.46Å; L33-L35 PolarHBondContact O-N 3.35Å; L33-A37 CarbonylContact O-C 3.59Å; L33-A37 VanDerWaalsContact O-CA 3.31Å; L33-A37 WeakPolarHBondContact O-CA 3.29Å; L33-I38 HydrophobicContact CB-CB 4.25Å; L33-I38 HydrophobicContact CD1-CB 4.46Å; L33-I38 HydrophobicContact CD1-CG2 4.37Å; L33-I38 PolarHBondContact N-O 3.27Å; L33-I38 PolarHBondContact O-N 2.99Å; L33-R40 HydrophobicContact CD1-CB 4.38Å; L33-R40 HydrophobicContact CG-CB 4.15Å; L33-Y64 HydrophobicContact CD1-CD2 3.79Å; L33-Y64 HydrophobicContact CD1-CE2 3.83Å; L33-Y64 HydrophobicContact CD1-CG 4.27Å
34T98.9Very high98Very high4 Ų417.6 Ų17.63%0.0259%0.089CC..SBendtrans-69.6-23.3169.561.10000112.5V18 D19 G36 W117 A119 L128V18-T34 WeakPolarHBondContact CA-OG1 3.24Å; D19-T34 HydrophobicContact CB-CG2 3.93Å; D19-T34 PolarHBondContact N-OG1 3.06Å; D19-T34 PolarHBondContact O-N 2.88Å; T34-G36 PolarHBondContact O-N 3.14Å; T34-W117 WeakPolarHBondContact O-CB 3.21Å; T34-W117 PolarHBondContact O-N 2.77Å; T34-A119 HydrophobicContact CG2-CB 3.65Å; T34-L128 HydrophobicContact CG2-CD2 4.39Å
35L98.8Very high97.8Very high2 Ų220.4 Ų20.41%0.0110%0.097CC..BIsolated β-bridgetrans-65.7122.8165.6179.466.4000109.3V18 L33 A37 I38 L61 V65 V116V18-L35 HydrophobicContact CG1-CB 3.86Å; V18-L35 HydrophobicContact CG2-CB 3.96Å; L33-L35 HydrophobicContact CB-CB 4.46Å; L33-L35 PolarHBondContact O-N 3.35Å; L35-A37 PolarHBondContact O-N 2.98Å; L35-I38 HydrophobicContact CB-CD1 4.45Å; L35-I38 HydrophobicContact CD2-CD1 4.25Å; L35-I38 HydrophobicContact CG-CD1 4.03Å; L35-I38 WeakPolarHBondContact O-CB 3.39Å; L35-I38 VanDerWaalsContact O-CD1 3.22Å; L35-I38 WeakPolarHBondContact O-CD1 3.45Å; L35-I38 WeakPolarHBondContact O-CG1 3.49Å; L35-I38 PolarHBondContact O-N 2.91Å; L35-L61 HydrophobicContact CD2-CD1 3.67Å; L35-V65 HydrophobicContact CD2-CG2 4.05Å; L35-V116 HydrophobicContact CD1-CG2 4.16Å
36G98.6Very high97.7Very high0 Ų020.3 Ų20.30%010%0.097CC..THydrogen-bonded Turntrans58.812.617400000115.6T34 I38 V74 F112 N113 A115T34-G36 PolarHBondContact O-N 3.14Å; G36-I38 PolarHBondContact O-N 2.66Å; G36-V74 PolarHBondContact O-N 3.27Å; G36-F112 WeakPolarHBondContact CA-O 3.49Å; G36-N113 WeakPolarHBondContact CA-O 3.47Å; G36-A115 PolarHBondContact N-O 2.77Å
37A98.8Very high97.8Very high0 Ų021 Ų210%09%0.091CC..THydrogen-bonded Turntrans46.640.9-166.100000112L33 L35 V74 W117 L128 Y149L33-A37 CarbonylContact O-C 3.59Å; L33-A37 VanDerWaalsContact O-CA 3.31Å; L33-A37 WeakPolarHBondContact O-CA 3.29Å; L35-A37 PolarHBondContact O-N 2.98Å; A37-V74 HydrophobicContact CB-CB 4.15Å; A37-V74 HydrophobicContact CB-CG2 3.63Å; A37-W117 HydrophobicContact CB-CD2 4.31Å; A37-W117 HydrophobicContact CB-CG 4.41Å; A37-L128 HydrophobicContact CB-CB 4.3Å; A37-L128 HydrophobicContact CB-CD1 4.18Å; A37-L128 HydrophobicContact CB-CD2 3.99Å; A37-L128 HydrophobicContact CB-CG 4.39Å; A37-Y149 HydrophobicContact CB-CE2 4.26Å
38I98.9Very high97.9Very high5 Ų524.7 Ų24.73%0.02611%0.109CC..  trans-73.5129.5-169.2-70.9159.4000111.1V32 L33 L35 G36 R40 Y64 G72 A73V32-I38 CarbonylContact C-O 3.44Å; V32-I38 VanDerWaalsContact CA-O 3.23Å; V32-I38 WeakPolarHBondContact CA-O 3.38Å; L33-I38 HydrophobicContact CB-CB 4.25Å; L33-I38 HydrophobicContact CD1-CB 4.46Å; L33-I38 HydrophobicContact CD1-CG2 4.37Å; L33-I38 PolarHBondContact N-O 3.27Å; L33-I38 PolarHBondContact O-N 2.99Å; L35-I38 HydrophobicContact CB-CD1 4.45Å; L35-I38 HydrophobicContact CD2-CD1 4.25Å; L35-I38 HydrophobicContact CG-CD1 4.03Å; L35-I38 WeakPolarHBondContact O-CB 3.39Å; L35-I38 VanDerWaalsContact O-CD1 3.22Å; L35-I38 WeakPolarHBondContact O-CD1 3.45Å; L35-I38 WeakPolarHBondContact O-CG1 3.49Å; L35-I38 PolarHBondContact O-N 2.91Å; G36-I38 PolarHBondContact O-N 2.66Å; I38-R40 PolarHBondContact O-N 2.98Å; I38-Y64 HydrophobicContact CD1-CD1 3.74Å; I38-Y64 HydrophobicContact CD1-CE1 4.49Å; I38-Y64 HydrophobicContact CD1-CG 4.13Å; I38-Y64 HydrophobicContact CG2-CD1 3.92Å; I38-Y64 HydrophobicContact CG2-CE1 3.54Å; I38-G72 CarbonylContact C-O 3.55Å; I38-G72 WeakPolarHBondContact CA-O 3.3Å; I38-A73 HydrophobicContact CD1-CB 4.46Å; I38-A73 HydrophobicContact CG1-CB 3.69Å
39I98.9Very high97.5Very high2 Ų226.3 Ų26.31%0.0113%0.126CC..EExtended strand (participates in β ladder)trans-76.9104161.8-61.2176000107.9V30 E31 V42 G72 Y149 L156V30-I39 HydrophobicContact CG1-CG2 4.18Å; E31-I39 CarbonylContact O-C 3.55Å; I39-V42 HydrophobicContact CG2-CG2 3.46Å; I39-V42 VanDerWaalsContact CG2-CG2 3.46Å; I39-G72 PolarHBondContact N-O 2.93Å; I39-Y149 HydrophobicContact CD1-CD1 4.48Å; I39-Y149 HydrophobicContact CD1-CE1 3.88Å; I39-Y149 HydrophobicContact CG1-CE1 4.24Å; I39-L156 HydrophobicContact CD1-CD2 3.89Å
40R98.7Very high97.1Very high31 Ų3126.1 Ų26.112%0.11713%0.128CC..EExtended strand (participates in β ladder)trans-77.3-39.5-179.4172.2-177-171.5-80-3.3112.1E31 L33 I38 D59 Y64 K295E31-R40 HydrophobicContact CB-CB 4.23Å; E31-R40 PolarHBondContact O-N 3.44Å; E31-R40 IonicContact OE2-CZ 3.52Å; E31-R40 IonicContact OE2-NE 3.51Å; E31-R40 IonicContact OE2-NH1 3.04Å; E31-R40 PolarHBondContact OE2-NH1 2.9Å; L33-R40 HydrophobicContact CD1-CB 4.38Å; L33-R40 HydrophobicContact CG-CB 4.15Å; I38-R40 PolarHBondContact O-N 2.98Å; R40-D59 PolarHBondContact NH2-O 3.03Å; R40-D59 IonicContact NH2-OD1 2.93Å; R40-Y64 HydrophobicContact CG-CE2 4.34Å; R40-Y64 WeakPolarHBondContact CG-OH 3.31Å; R40-K295 PolarHBondContact O-NZ 3.01Å
41S98.8Very high96.9Very high4 Ų429 Ų293%0.02814%0.142CC..EExtended strand (participates in β ladder)trans-148.8141.7-172.7172.60000110.1V30 E31 S43 D53V30-S41 WeakPolarHBondContact CA-O 3.32Å; E31-S41 PolarHBondContact N-O 3.05Å; E31-S41 PolarHBondContact O-N 2.94Å; S41-S43 PolarHBondContact OG-OG 3.4Å; S41-D53 VanDerWaalsContact OG-CG 3.26Å; S41-D53 PolarHBondContact OG-OD1 3.15Å; S41-D53 PolarHBondContact OG-OD2 3.05Å
42V98.9Very high96.9Very high1 Ų132.4 Ų32.41%0.00616%0.158CC..EExtended strand (participates in β ladder)trans-134.3103.4167.8179.80000106.3V28 R29 V30 I39 D53 I54 V55 F341V28-V42 HydrophobicContact CG1-CG1 4.47Å; R29-V42 CarbonylContact O-C 3.55Å; R29-V42 WeakPolarHBondContact O-CA 3.45Å; V30-V42 HydrophobicContact CG1-CG2 4.42Å; I39-V42 HydrophobicContact CG2-CG2 3.46Å; I39-V42 VanDerWaalsContact CG2-CG2 3.46Å; V42-D53 PolarHBondContact N-OD1 3.31Å; V42-D53 VanDerWaalsContact N-OD1 3.13Å; V42-D53 WeakPolarHBondContact O-CA 3.28Å; V42-I54 HydrophobicContact CB-CG1 4.19Å; V42-I54 HydrophobicContact CG1-CD1 4.3Å; V42-I54 HydrophobicContact CG1-CG1 4.15Å; V42-I54 WeakPolarHBondContact O-CG1 3.29Å; V42-I54 PolarHBondContact O-N 3.43Å; V42-V55 HydrophobicContact CB-CG1 4.01Å; V42-V55 HydrophobicContact CB-CG2 4.27Å; V42-V55 HydrophobicContact CG2-CG1 3.85Å; V42-V55 HydrophobicContact CG2-CG2 4.16Å; V42-F341 HydrophobicContact CG1-CD1 4.34Å; V42-F341 HydrophobicContact CG1-CD2 4.4Å; V42-F341 HydrophobicContact CG1-CE1 3.8Å; V42-F341 HydrophobicContact CG1-CE2 3.88Å; V42-F341 HydrophobicContact CG1-CZ 3.55Å
43S98.7Very high96.9Very high16 Ų1633.6 Ų33.611%0.11216%0.164CC..EExtended strand (participates in β ladder)trans-98.3128.4175.2-450000110.2V28 R29 S41 M51 E52V28-S43 WeakPolarHBondContact CA-O 3.39Å; R29-S43 PolarHBondContact N-O 2.99Å; R29-S43 PolarHBondContact O-N 3.22Å; S41-S43 PolarHBondContact OG-OG 3.4Å; S43-M51 VanDerWaalsContact C-CE 3.49Å; S43-M51 WeakPolarHBondContact O-CE 3.5Å; S43-E52 VanDerWaalsContact CA-O 3.22Å; S43-E52 WeakPolarHBondContact CA-O 3.3Å
44C97.5Very high96.8Very high5 Ų533.6 Ų33.63%0.03416%0.164CC..EExtended strand (participates in β ladder)trans-141.2155.5176.959.90000112V28 E52 I54 R269 F341V28-C44 HydrophobicContact CG2-CB 4.3Å; C44-E52 PolarHBondContact N-O 3.29Å; C44-E52 VanDerWaalsContact N-O 3.12Å; C44-E52 PolarHBondContact O-N 3.47Å; C44-I54 VanDerWaalsContact SG-CD1 3.52Å; C44-R269 PolarHBondContact O-NE 2.86Å; C44-R269 VanDerWaalsContact O-NE 3.08Å; C44-F341 HydrophobicContact CB-CB 4.01Å; C44-F341 HydrophobicContact CB-CG 4.46Å
45R95.3Very high96.8Very high112 Ų11233.5 Ų33.542%0.42316%0.164SC..EExtended strand (participates in β ladder)trans-72.1141.3-176.4-63.3-170.4-178.4-84.4-0.3111.1P26 G49 Q50 M51 R269 T343P26-R45 PolarHBondContact O-NE 3.08Å; P26-R45 PolarHBondContact O-NH2 3.42Å; R45-G49 PolarHBondContact NH1-O 2.91Å; R45-Q50 WeakPolarHBondContact CA-O 3.46Å; R45-M51 HydrophobicContact CB-SD 4.24Å; R45-M51 HydrophobicContact CG-CG 4Å; R45-M51 HydrophobicContact CG-SD 3.29Å; R45-M51 WeakPolarHBondContact CG-SD 3.48Å; R45-M51 PolarHBondContact N-SD 2.79Å; R45-M51 VanDerWaalsContact N-SD 3.37Å; R45-R269 WeakPolarHBondContact O-CG 3.35Å; R45-T343 PolarHBondContact O-OG1 2.95Å
46G94.7Very high96.8Very high4 Ų433.4 Ų33.44%0.04116%0.163CC..  trans-97.2-177.9161.100000111.7H48 G49 Q50 S267G46-H48 PolarHBondContact O-N 3.06Å; G46-H48 VanDerWaalsContact O-N 3.08Å; G46-G49 PolarHBondContact O-N 2.96Å; G46-Q50 PolarHBondContact N-O 2.93Å; G46-S267 CarbonylContact C-O 3.59Å; G46-S267 WeakPolarHBondContact CA-O 3.22Å
47K95.1Very high96.8Very high99 Ų9933.4 Ų33.443%0.4316%0.163SC..THydrogen-bonded Turntrans-63.1-15.1-175.973.5-171-178.3-165.50115.8P265 P266 S267 T343K47-P265 PolarHBondContact NZ-O 2.96Å; K47-P266 WeakPolarHBondContact CE-O 3.43Å; K47-P266 PolarHBondContact NZ-O 2.82Å; K47-S267 WeakPolarHBondContact CG-O 3.39Å; K47-S267 PolarHBondContact N-O 2.86Å; K47-T343 HydrophobicContact CB-CG2 3.9Å
48H92.5Very high96.8Very high147 Ų14734.2 Ų34.268%0.68117%0.166SC*.THydrogen-bonded Turntrans-101.713.2172.8-47.7-65.5000112.7G46 Q50G46-H48 PolarHBondContact O-N 3.06Å; G46-H48 VanDerWaalsContact O-N 3.08Å; H48-Q50 VanDerWaalsContact C-N 3.27Å; H48-Q50 PolarHBondContact O-N 2.97Å
49G89.9Confident96.7Very high35 Ų3537.8 Ų37.836%0.36119%0.185SC..SBendtrans81-4.6176.200000115.3R45 G46 M51R45-G49 PolarHBondContact NH1-O 2.91Å; G46-G49 PolarHBondContact O-N 2.96Å; G49-M51 PolarHBondContact O-N 3.04Å
50Q90.9Very high96.6Very high71 Ų7141.4 Ų41.433%0.33221%0.205SC..  trans-70.5125179.475.5-69.64.700111.7R45 G46 H48 R269R45-Q50 WeakPolarHBondContact CA-O 3.46Å; G46-Q50 PolarHBondContact N-O 2.93Å; H48-Q50 VanDerWaalsContact C-N 3.27Å; H48-Q50 PolarHBondContact O-N 2.97Å; Q50-R269 PolarHBondContact O-NH2 2.9Å; Q50-R269 VanDerWaalsContact O-NH2 3.09Å
51M94.9Very high96.5Very high62 Ų6240.4 Ų40.431%0.30520%0.202SC..EExtended strand (participates in β ladder)trans-80.7121.3171.3-72.3-71.4-78.600108.6Q27 R29 S43 R45 G49Q27-M51 VanDerWaalsContact O-SD 3.35Å; R29-M51 HydrophobicContact CB-CE 4.21Å; S43-M51 VanDerWaalsContact C-CE 3.49Å; S43-M51 WeakPolarHBondContact O-CE 3.5Å; R45-M51 HydrophobicContact CB-SD 4.24Å; R45-M51 HydrophobicContact CG-CG 4Å; R45-M51 HydrophobicContact CG-SD 3.29Å; R45-M51 WeakPolarHBondContact CG-SD 3.48Å; R45-M51 PolarHBondContact N-SD 2.79Å; R45-M51 VanDerWaalsContact N-SD 3.37Å; G49-M51 PolarHBondContact O-N 3.04Å
52E97.7Very high96.4Very high81 Ų8146.2 Ų46.238%0.37923%0.228SC..EExtended strand (participates in β ladder)trans-124.8139.8175.8-165.871.1-143.600108.6S43 C44 I54 R269S43-E52 VanDerWaalsContact CA-O 3.22Å; S43-E52 WeakPolarHBondContact CA-O 3.3Å; C44-E52 PolarHBondContact N-O 3.29Å; C44-E52 VanDerWaalsContact N-O 3.12Å; C44-E52 PolarHBondContact O-N 3.47Å; E52-I54 PolarHBondContact O-N 2.95Å; E52-R269 VanDerWaalsContact CB-CZ 3.48Å
53D98.7Very high96.3Very high25 Ų2546.5 Ų46.513%0.13423%0.232CC..EExtended strand (participates in β ladder)trans-73.6117.9169.8-174.82.8000109.7S41 V42 V55 Q183 K295S41-D53 VanDerWaalsContact OG-CG 3.26Å; S41-D53 PolarHBondContact OG-OD1 3.15Å; S41-D53 PolarHBondContact OG-OD2 3.05Å; V42-D53 PolarHBondContact N-OD1 3.31Å; V42-D53 VanDerWaalsContact N-OD1 3.13Å; V42-D53 WeakPolarHBondContact O-CA 3.28Å; D53-V55 PolarHBondContact OD1-N 3.18Å; D53-Q183 HydrophobicContact CB-CG 4.39Å; D53-Q183 WeakPolarHBondContact O-CB 3.45Å; D53-Q183 PolarHBondContact O-N 3.48Å; D53-K295 VanDerWaalsContact CG-NZ 3.31Å; D53-K295 IonicContact OD1-NZ 2.86Å; D53-K295 PolarHBondContact OD1-NZ 2.76Å; D53-K295 VanDerWaalsContact OD2-CE 3.24Å; D53-K295 WeakPolarHBondContact OD2-CE 3.14Å; D53-K295 IonicContact OD2-NZ 3.08Å; D53-K295 PolarHBondContact OD2-NZ 2.86Å
54I98.8Very high96.3Very high0 Ų045.9 Ų45.90%023%0.227CC..  trans-106.811.1-171.458.1154.3000112.9V42 C44 E52 F178 N179 L180 F341V42-I54 HydrophobicContact CB-CG1 4.19Å; V42-I54 HydrophobicContact CG1-CD1 4.3Å; V42-I54 HydrophobicContact CG1-CG1 4.15Å; V42-I54 WeakPolarHBondContact O-CG1 3.29Å; V42-I54 PolarHBondContact O-N 3.43Å; C44-I54 VanDerWaalsContact SG-CD1 3.52Å; E52-I54 PolarHBondContact O-N 2.95Å; I54-F178 HydrophobicContact CD1-CD1 4.35Å; I54-F178 CarbonylContact O-C 3.52Å; I54-F178 VanDerWaalsContact O-CA 3.27Å; I54-F178 WeakPolarHBondContact O-CA 3.36Å; I54-N179 WeakPolarHBondContact CA-O 3.17Å; I54-N179 VanDerWaalsContact CB-O 3.32Å; I54-N179 WeakPolarHBondContact CB-O 3.37Å; I54-N179 PolarHBondContact O-N 2.92Å; I54-L180 HydrophobicContact CD1-CD2 3.59Å; I54-F341 HydrophobicContact CD1-CD1 3.79Å; I54-F341 HydrophobicContact CD1-CE1 3.71Å
55V98.9Very high96.2Very high1 Ų148.6 Ų48.61%0.00624%0.243CC..BIsolated β-bridgetrans-118.7144.7172.6-62.10000111.8V42 D53 Y177 F178 Q183 K295V42-V55 HydrophobicContact CB-CG1 4.01Å; V42-V55 HydrophobicContact CB-CG2 4.27Å; V42-V55 HydrophobicContact CG2-CG1 3.85Å; V42-V55 HydrophobicContact CG2-CG2 4.16Å; D53-V55 PolarHBondContact OD1-N 3.18Å; V55-Y177 CarbonylContact C-O 3.56Å; V55-Y177 WeakPolarHBondContact CA-O 3.18Å; V55-F178 HydrophobicContact CG1-CD1 3.49Å; V55-F178 VanDerWaalsContact CG1-CD1 3.49Å; V55-F178 HydrophobicContact CG1-CE1 3.59Å; V55-F178 HydrophobicContact CG1-CG 4.27Å; V55-F178 HydrophobicContact CG1-CZ 4.43Å; V55-Q183 WeakPolarHBondContact O-CB 3.42Å; V55-K295 WeakPolarHBondContact O-CE 3.13Å; V55-K295 PolarHBondContact O-NZ 3.48Å
56L98.8Very high96.2Very high0 Ų047.2 Ų47.20%025%0.25CS..  trans-71154.4172.6-50.7-169.2000110.4L71 Y177 Q183 L288 Y300 A305L56-L71 HydrophobicContact CB-CD1 4.45Å; L56-Y177 HydrophobicContact CD1-CD1 4.31Å; L56-Y177 HydrophobicContact CD1-CG 4.36Å; L56-Y177 PolarHBondContact N-O 3.2Å; L56-Q183 HydrophobicContact CD2-CB 4.09Å; L56-L288 HydrophobicContact CD1-CD1 3.98Å; L56-Y300 HydrophobicContact CB-CD2 4.08Å; L56-Y300 HydrophobicContact CB-CE1 4.37Å; L56-Y300 HydrophobicContact CB-CE2 3.72Å; L56-Y300 HydrophobicContact CD1-CD1 4.12Å; L56-Y300 HydrophobicContact CD1-CD2 4.02Å; L56-Y300 HydrophobicContact CD1-CE2 4.45Å; L56-Y300 HydrophobicContact CD1-CG 3.84Å; L56-Y300 HydrophobicContact CD2-CD1 3.84Å; L56-Y300 HydrophobicContact CD2-CE1 3.65Å; L56-Y300 HydrophobicContact CD2-CG 4.37Å; L56-Y300 HydrophobicContact CG-CD1 4.42Å; L56-Y300 HydrophobicContact CG-CD2 4.49Å; L56-Y300 HydrophobicContact CG-CE1 4.39Å; L56-Y300 HydrophobicContact CG-CE2 4.44Å; L56-Y300 HydrophobicContact CG-CG 4.48Å; L56-A305 HydrophobicContact CD1-CB 3.49Å; L56-A305 VanDerWaalsContact CD1-CB 3.49Å; L56-A305 HydrophobicContact CD2-CB 4.17Å; L56-A305 HydrophobicContact CG-CB 3.7Å
57G98.5Very high96.3Very high0 Ų047.4 Ų47.40%025%0.251CS..  trans175.3-164.4176.900000112.8Y64 G294 K295 Y300G57-Y64 WeakPolarHBondContact CA-OH 3.29Å; G57-G294 CarbonylContact O-C 3.59Å; G57-G294 WeakPolarHBondContact O-CA 3.44Å; G57-K295 PolarHBondContact O-N 3.46Å; G57-K295 VanDerWaalsContact O-N 3.07Å; G57-Y300 PolarHBondContact N-OH 2.87Å; G57-Y300 WeakPolarHBondContact O-CE2 3.28Å; G57-Y300 PolarHBondContact O-OH 3.32Å
58Y98.5Very high96.3Very high17 Ų1751 Ų517%0.06727%0.266CS..  trans-119.8151.8-179.9-55.2-87.6000112.1Y64 D67 L71 I292Y58-Y64 AromaticContact CD2-CD1 3.67Å; Y58-Y64 HydrophobicContact CD2-CD1 3.67Å; Y58-Y64 HydrophobicContact CD2-CD2 4.05Å; Y58-Y64 AromaticContact CD2-CE1 3.7Å; Y58-Y64 HydrophobicContact CD2-CE1 3.7Å; Y58-Y64 HydrophobicContact CD2-CE2 4.1Å; Y58-Y64 AromaticContact CD2-CG 3.85Å; Y58-Y64 HydrophobicContact CD2-CG 3.85Å; Y58-Y64 AromaticContact CD2-CZ 3.93Å; Y58-Y64 HydrophobicContact CE2-CD1 4.23Å; Y58-Y64 HydrophobicContact CE2-CE1 4.42Å; Y58-Y64 HydrophobicContact CG-CD2 4.46Å; Y58-Y64 HydrophobicContact CG-CE2 4.42Å; Y58-Y64 PolarHBondContact N-OH 3.2Å; Y58-Y64 WeakPolarHBondContact O-CE2 3.45Å; Y58-D67 HydrophobicContact CE2-CB 3.76Å; Y58-D67 PolarHBondContact OH-OD1 3.47Å; Y58-L71 HydrophobicContact CD2-CD1 4.28Å; Y58-L71 HydrophobicContact CE2-CB 4.31Å; Y58-L71 HydrophobicContact CE2-CD1 3.56Å; Y58-L71 HydrophobicContact CE2-CG 4.1Å; Y58-I292 HydrophobicContact CD1-CG2 4.49Å; Y58-I292 HydrophobicContact CE1-CG2 3.57Å
59D96.4Very high96.6Very high80 Ų8048 Ų4843%0.42825%0.249SC..SBendtrans-75-26.9173.2-78.5-35.6000113W9 R40 K295 G296W9-D59 WeakPolarHBondContact CZ2-O 3.5Å; R40-D59 PolarHBondContact NH2-O 3.03Å; R40-D59 IonicContact NH2-OD1 2.93Å; D59-K295 WeakPolarHBondContact OD2-CA 3.47Å; D59-G296 PolarHBondContact OD2-N 2.9Å
60N96.1Very high97Very high78 Ų7847.7 Ų47.742%0.41724%0.237SC..SBendtrans-127.8163.5-171.262.754.9000113W9 E62 G63W9-N60 WeakPolarHBondContact CH2-O 3.49Å; N60-E62 WeakPolarHBondContact CB-OE2 3.19Å; N60-G63 PolarHBondContact O-N 3.33Å; N60-G63 PolarHBondContact OD1-N 3.22Å
61L96.9Very high97.3Very high10 Ų1044.4 Ų44.45%0.05222%0.222CC..Hα-helixtrans-69.8-37.3-173.3178.857.2000112W9 Q11 V12 V18 L35 G63 Y64 V65W9-L61 HydrophobicContact CE3-CB 3.77Å; W9-L61 HydrophobicContact CE3-CD1 3.88Å; W9-L61 HydrophobicContact CE3-CD2 4.49Å; W9-L61 HydrophobicContact CE3-CG 4.23Å; W9-L61 HydrophobicContact CH2-CB 3.76Å; W9-L61 HydrophobicContact CH2-CD1 4.5Å; W9-L61 HydrophobicContact CZ3-CB 3.23Å; W9-L61 HydrophobicContact CZ3-CD1 3.4Å; W9-L61 VanDerWaalsContact CZ3-CD1 3.4Å; W9-L61 HydrophobicContact CZ3-CG 3.82Å; Q11-L61 WeakPolarHBondContact O-CD2 3.3Å; V12-L61 HydrophobicContact CG2-CD1 3.95Å; V12-L61 HydrophobicContact CG2-CD2 3.92Å; V12-L61 HydrophobicContact CG2-CG 4.2Å; V18-L61 HydrophobicContact CB-CD1 4.31Å; V18-L61 HydrophobicContact CB-CD2 4.48Å; V18-L61 HydrophobicContact CG1-CD1 4.29Å; V18-L61 HydrophobicContact CG2-CD1 4.07Å; V18-L61 HydrophobicContact CG2-CD2 4.38Å; L35-L61 HydrophobicContact CD2-CD1 3.67Å; L61-G63 PolarHBondContact O-N 2.77Å; L61-Y64 PolarHBondContact O-N 2.93Å; L61-Y64 VanDerWaalsContact O-N 3.09Å; L61-V65 HydrophobicContact CD1-CG2 4.02Å; L61-V65 HydrophobicContact CG-CG2 4.08Å; L61-V65 WeakPolarHBondContact O-CG2 3.29Å; L61-V65 PolarHBondContact O-N 2.83Å
62E96.5Very high97.5Very high126 Ų12641.5 Ų41.559%0.58921%0.208SC*.Hα-helixtrans-59.4-35.9-179.6-63.172.7-157.700111.3N60 V65 S66N60-E62 WeakPolarHBondContact CB-OE2 3.19Å; E62-V65 PolarHBondContact O-N 3.37Å; E62-S66 WeakPolarHBondContact O-CB 3.35Å; E62-S66 PolarHBondContact O-N 3.33Å; E62-S66 PolarHBondContact O-OG 2.72Å
63G97.1Very high97.6Very high7 Ų737.7 Ų37.77%0.07219%0.19CC..Hα-helixtrans-56-52.5172.400000112.2N60 L61 S66 D67N60-G63 PolarHBondContact O-N 3.33Å; N60-G63 PolarHBondContact OD1-N 3.22Å; L61-G63 PolarHBondContact O-N 2.77Å; G63-S66 PolarHBondContact O-N 3.44Å; G63-S66 PolarHBondContact O-OG 3.07Å; G63-D67 WeakPolarHBondContact O-CA 3.48Å; G63-D67 VanDerWaalsContact O-CB 3.31Å; G63-D67 WeakPolarHBondContact O-CB 3.2Å; G63-D67 PolarHBondContact O-N 3.33Å
64Y97.9Very high97.6Very high4 Ų436.5 Ų36.52%0.01618%0.184CC..Hα-helixtrans-69.4-36.9178.8-69.5-74.8000113.5W9 L33 I38 R40 G57 Y58 L61 S66 D67 K114W9-Y64 AromaticContact CH2-CD2 3.89Å; W9-Y64 HydrophobicContact CH2-CD2 3.89Å; W9-Y64 HydrophobicContact CH2-CE2 4.15Å; W9-Y64 HydrophobicContact CZ3-CD2 4.39Å; L33-Y64 HydrophobicContact CD1-CD2 3.79Å; L33-Y64 HydrophobicContact CD1-CE2 3.83Å; L33-Y64 HydrophobicContact CD1-CG 4.27Å; I38-Y64 HydrophobicContact CD1-CD1 3.74Å; I38-Y64 HydrophobicContact CD1-CE1 4.49Å; I38-Y64 HydrophobicContact CD1-CG 4.13Å; I38-Y64 HydrophobicContact CG2-CD1 3.92Å; I38-Y64 HydrophobicContact CG2-CE1 3.54Å; R40-Y64 HydrophobicContact CG-CE2 4.34Å; R40-Y64 WeakPolarHBondContact CG-OH 3.31Å; G57-Y64 WeakPolarHBondContact CA-OH 3.29Å; Y58-Y64 AromaticContact CD2-CD1 3.67Å; Y58-Y64 HydrophobicContact CD2-CD1 3.67Å; Y58-Y64 HydrophobicContact CD2-CD2 4.05Å; Y58-Y64 AromaticContact CD2-CE1 3.7Å; Y58-Y64 HydrophobicContact CD2-CE1 3.7Å; Y58-Y64 HydrophobicContact CD2-CE2 4.1Å; Y58-Y64 AromaticContact CD2-CG 3.85Å; Y58-Y64 HydrophobicContact CD2-CG 3.85Å; Y58-Y64 AromaticContact CD2-CZ 3.93Å; Y58-Y64 HydrophobicContact CE2-CD1 4.23Å; Y58-Y64 HydrophobicContact CE2-CE1 4.42Å; Y58-Y64 HydrophobicContact CG-CD2 4.46Å; Y58-Y64 HydrophobicContact CG-CE2 4.42Å; Y58-Y64 PolarHBondContact N-OH 3.2Å; Y58-Y64 WeakPolarHBondContact O-CE2 3.45Å; L61-Y64 PolarHBondContact O-N 2.93Å; L61-Y64 VanDerWaalsContact O-N 3.09Å; Y64-S66 VanDerWaalsContact C-N 3.33Å; Y64-S66 PolarHBondContact O-N 3.05Å; Y64-D67 WeakPolarHBondContact O-CB 3.41Å; Y64-D67 PolarHBondContact O-N 3.25Å; Y64-K114 PolarHBondContact O-NZ 3.27Å
65V96.8Very high97.6Very high61 Ų6136.5 Ų36.537%0.3718%0.184SC..Hα-helixtrans-63.1-41.9176.9172.10000110.8V12 L35 L61 E62 K114V12-V65 HydrophobicContact CG1-CG2 4.27Å; V12-V65 HydrophobicContact CG2-CG2 3.72Å; L35-V65 HydrophobicContact CD2-CG2 4.05Å; L61-V65 HydrophobicContact CD1-CG2 4.02Å; L61-V65 HydrophobicContact CG-CG2 4.08Å; L61-V65 WeakPolarHBondContact O-CG2 3.29Å; L61-V65 PolarHBondContact O-N 2.83Å; E62-V65 PolarHBondContact O-N 3.37Å; V65-K114 PolarHBondContact O-NZ 2.78Å
66S95.7Very high97.5Very high83 Ų8336.5 Ų36.558%0.5818%0.184SC*.Hα-helixtrans-85.1-10.817963.60000114.4E62 G63 Y64 K68E62-S66 WeakPolarHBondContact O-CB 3.35Å; E62-S66 PolarHBondContact O-N 3.33Å; E62-S66 PolarHBondContact O-OG 2.72Å; G63-S66 PolarHBondContact O-N 3.44Å; G63-S66 PolarHBondContact O-OG 3.07Å; Y64-S66 VanDerWaalsContact C-N 3.33Å; Y64-S66 PolarHBondContact O-N 3.05Å; S66-K68 PolarHBondContact O-N 3.04Å
67D96.6Very high97.5Very high9 Ų936.6 Ų36.65%0.04818%0.184CC..  trans-59132.5-174.9-178.250.5000112.6Y58 G63 Y64 R69 Y70 L71 K114Y58-D67 HydrophobicContact CE2-CB 3.76Å; Y58-D67 PolarHBondContact OH-OD1 3.47Å; G63-D67 WeakPolarHBondContact O-CA 3.48Å; G63-D67 VanDerWaalsContact O-CB 3.31Å; G63-D67 WeakPolarHBondContact O-CB 3.2Å; G63-D67 PolarHBondContact O-N 3.33Å; Y64-D67 WeakPolarHBondContact O-CB 3.41Å; Y64-D67 PolarHBondContact O-N 3.25Å; D67-R69 PolarHBondContact OD1-N 3.45Å; D67-R69 VanDerWaalsContact OD1-N 3.13Å; D67-R69 PolarHBondContact OD2-N 3Å; D67-Y70 VanDerWaalsContact OD2-CA 3.31Å; D67-Y70 WeakPolarHBondContact OD2-CA 3.21Å; D67-Y70 PolarHBondContact OD2-N 3.27Å; D67-L71 PolarHBondContact OD2-N 2.94Å; D67-K114 WeakPolarHBondContact O-CE 3.44Å; D67-K114 PolarHBondContact O-NZ 2.8Å
68K95.3Very high97.5Very high174 Ų17437.3 Ų37.376%0.75719%0.188SC*.SBendtrans-110.63.2175.8-60.3-177.8-177.8178.50112.2S66S66-K68 PolarHBondContact O-N 3.04Å
69R97.2Very high97.6Very high83 Ų8336.5 Ų36.531%0.31319%0.185SC..SBendtrans-110.85.2-173.4-55.3-53.1-172.9-179.35.3113.3D67 L71 Y177 V287 L288 I292D67-R69 PolarHBondContact OD1-N 3.45Å; D67-R69 VanDerWaalsContact OD1-N 3.13Å; D67-R69 PolarHBondContact OD2-N 3Å; R69-L71 HydrophobicContact CB-CD2 3.99Å; R69-L71 HydrophobicContact CB-CG 4.33Å; R69-L71 PolarHBondContact O-N 3.45Å; R69-Y177 VanDerWaalsContact O-CE2 3.24Å; R69-Y177 WeakPolarHBondContact O-CE2 3.45Å; R69-Y177 PolarHBondContact O-OH 2.97Å; R69-V287 PolarHBondContact NH2-O 2.91Å; R69-L288 HydrophobicContact CB-CD2 4.41Å; R69-L288 HydrophobicContact CG-CD2 3.95Å; R69-I292 HydrophobicContact CB-CD1 4.32Å; R69-I292 HydrophobicContact CG-CD1 3.61Å
70Y98.4Very high97.7Very high30 Ų3032.9 Ų32.912%0.11817%0.166CC..  trans59.129.3176.3-52.9-95.1000113.3D67 G72 A73 V75 H106 N113 H175D67-Y70 VanDerWaalsContact OD2-CA 3.31Å; D67-Y70 WeakPolarHBondContact OD2-CA 3.21Å; D67-Y70 PolarHBondContact OD2-N 3.27Å; Y70-G72 PolarHBondContact O-N 2.76Å; Y70-A73 PolarHBondContact O-N 3.46Å; Y70-V75 HydrophobicContact CD1-CG2 4.19Å; Y70-H106 HydrophobicContact CD1-CB 4.25Å; Y70-H106 AromaticContact CD2-CD2 3.82Å; Y70-H106 HydrophobicContact CE1-CB 3.64Å; Y70-H106 HydrophobicContact CE2-CB 4.24Å; Y70-H106 AromaticContact CE2-CD2 3.62Å; Y70-H106 AromaticContact CZ-CD2 3.94Å; Y70-N113 HydrophobicContact CD1-CB 3.94Å; Y70-N113 VanDerWaalsContact CD1-CG 3.46Å; Y70-N113 WeakPolarHBondContact CD1-ND2 3.34Å; Y70-N113 HydrophobicContact CE1-CB 4.48Å; Y70-N113 VanDerWaalsContact CE1-ND2 3.32Å; Y70-N113 WeakPolarHBondContact CE1-ND2 3.13Å; Y70-H175 WeakPolarHBondContact O-CB 3.41Å
71L98.6Very high97.8Very high1 Ų130.5 Ų30.51%0.00515%0.151CC..THydrogen-bonded Turntrans-55.4108.7-172-61.4-168000111.3L56 Y58 D67 R69 A73 Y177 Y300L56-L71 HydrophobicContact CB-CD1 4.45Å; Y58-L71 HydrophobicContact CD2-CD1 4.28Å; Y58-L71 HydrophobicContact CE2-CB 4.31Å; Y58-L71 HydrophobicContact CE2-CD1 3.56Å; Y58-L71 HydrophobicContact CE2-CG 4.1Å; D67-L71 PolarHBondContact OD2-N 2.94Å; R69-L71 HydrophobicContact CB-CD2 3.99Å; R69-L71 HydrophobicContact CB-CG 4.33Å; R69-L71 PolarHBondContact O-N 3.45Å; L71-A73 PolarHBondContact O-N 3.09Å; L71-Y177 HydrophobicContact CD2-CD1 4.35Å; L71-Y177 HydrophobicContact CD2-CD2 3.34Å; L71-Y177 HydrophobicContact CD2-CE1 4.38Å; L71-Y177 HydrophobicContact CD2-CE2 3.37Å; L71-Y177 HydrophobicContact CD2-CG 3.86Å; L71-Y300 HydrophobicContact CD1-CD2 4.3Å; L71-Y300 HydrophobicContact CD1-CE2 4.21Å
72G98.6Very high97.9Very high1 Ų130.1 Ų30.11%0.0115%0.149CC..THydrogen-bonded Turntrans75.3-0.9176.700000115.6I38 I39 Y70 N174 H175I38-G72 CarbonylContact C-O 3.55Å; I38-G72 WeakPolarHBondContact CA-O 3.3Å; I39-G72 PolarHBondContact N-O 2.93Å; Y70-G72 PolarHBondContact O-N 2.76Å; G72-N174 PolarHBondContact O-ND2 2.88Å; G72-H175 PolarHBondContact N-O 3.23Å
73A98.8Very high98Very high2 Ų225.2 Ų25.22%0.01713%0.13CC..  trans-78152-171.300000113.3I38 Y70 L71 N113 N174 H175I38-A73 HydrophobicContact CD1-CB 4.46Å; I38-A73 HydrophobicContact CG1-CB 3.69Å; Y70-A73 PolarHBondContact O-N 3.46Å; L71-A73 PolarHBondContact O-N 3.09Å; A73-N113 HydrophobicContact CB-CB 3.43Å; A73-N113 VanDerWaalsContact CB-CB 3.43Å; A73-N174 WeakPolarHBondContact O-CA 3.34Å; A73-H175 PolarHBondContact O-N 3.37Å
74V98.8Very high98.1Very high0 Ų032.1 Ų32.10%016%0.158CC..EExtended strand (participates in β ladder)trans-69.9133.2158.4172.90000109G36 A37 N113 I147 Y149 Y160 T173G36-V74 PolarHBondContact O-N 3.27Å; A37-V74 HydrophobicContact CB-CB 4.15Å; A37-V74 HydrophobicContact CB-CG2 3.63Å; V74-N113 PolarHBondContact O-N 2.91Å; V74-I147 HydrophobicContact CG1-CD1 4.02Å; V74-I147 HydrophobicContact CG1-CG1 4.35Å; V74-I147 HydrophobicContact CG2-CD1 4.39Å; V74-I147 HydrophobicContact CG2-CG1 4.24Å; V74-Y149 WeakPolarHBondContact CG2-OH 3.32Å; V74-Y160 HydrophobicContact CG1-CE1 4.45Å; V74-Y160 HydrophobicContact CG2-CE1 4.4Å; V74-T173 WeakPolarHBondContact CA-O 3Å
75V98.8Very high98.1Very high0 Ų032 Ų320%016%0.158CC..EExtended strand (participates in β ladder)trans-107.2134.7178.7172.80000109.6Y70 A79 H106 L172 T173 H175Y70-V75 HydrophobicContact CD1-CG2 4.19Å; V75-A79 HydrophobicContact CB-CB 4.38Å; V75-A79 HydrophobicContact CG1-CB 3.74Å; V75-H106 HydrophobicContact CG1-CB 3.6Å; V75-H106 WeakPolarHBondContact CG1-ND1 3.49Å; V75-L172 WeakPolarHBondContact O-CA 3.28Å; V75-T173 HydrophobicContact CB-CG2 4.03Å; V75-T173 PolarHBondContact N-O 2.89Å; V75-T173 PolarHBondContact O-N 2.81Å; V75-H175 HydrophobicContact CG2-CB 3.87Å
76G98.3Very high98.2Very high0 Ų031.6 Ų31.60%015%0.152CC..  trans179.7168.2176.600000111.1G107 F112G76-G107 WeakPolarHBondContact O-CA 3.27Å; G76-F112 PolarHBondContact O-N 3.31Å
77R98.5Very high98.4Very high3 Ų327.7 Ų27.71%0.01112%0.124CC..SBendcis-72-30.813.3-164.1175.4-61.9-172.80.4115.6F112 S132 P133 Y139 P140 G141 L143 N171R77-F112 HydrophobicContact CB-CE1 4.36Å; R77-F112 HydrophobicContact CB-CZ 4.08Å; R77-F112 HydrophobicContact CG-CZ 4.31Å; R77-S132 PolarHBondContact NH2-O 3.12Å; R77-S132 PolarHBondContact NH2-OG 2.9Å; R77-P133 PolarHBondContact NH2-O 3.14Å; R77-P133 VanDerWaalsContact NH2-O 3.12Å; R77-Y139 HydrophobicContact CB-CD2 4.13Å; R77-Y139 HydrophobicContact CB-CE2 4.26Å; R77-Y139 HydrophobicContact CB-CG 4.3Å; R77-P140 PolarHBondContact NH1-O 2.96Å; R77-G141 PolarHBondContact NH1-O 2.93Å; R77-G141 PolarHBondContact NH2-O 3.13Å; R77-L143 HydrophobicContact CG-CD2 3.86Å; R77-N171 PolarHBondContact O-N 2.82Å; R77-N171 VanDerWaalsContact O-N 3.08Å
78V98.9Very high98.5Very high14 Ų1430.5 Ų30.59%0.08514%0.142CC..BIsolated β-bridgetrans-126.5115.9176.6-1790000109.3I82 H106 G107 Y139 P169 N171V78-I82 HydrophobicContact CB-CD1 4.1Å; V78-I82 HydrophobicContact CG1-CD1 3.95Å; V78-I82 HydrophobicContact CG1-CG1 4.22Å; V78-I82 HydrophobicContact CG2-CD1 4.36Å; V78-H106 CarbonylContact O-C 3.28Å; V78-G107 PolarHBondContact O-N 3.47Å; V78-Y139 HydrophobicContact CB-CE1 4.21Å; V78-Y139 HydrophobicContact CG2-CD1 4.36Å; V78-Y139 HydrophobicContact CG2-CE1 3.6Å; V78-P169 HydrophobicContact CG2-CB 3.88Å; V78-P169 HydrophobicContact CG2-CG 4.07Å; V78-N171 CarbonylContact C-O 3.58Å; V78-N171 WeakPolarHBondContact CA-O 3.23Å; V78-N171 HydrophobicContact CG1-CB 4.02Å
79A98.9Very high98.6Very high0 Ų022.4 Ų22.40%011%0.107CC..  trans-68.5154.4173.100000112.4V75 N171 T173V75-A79 HydrophobicContact CB-CB 4.38Å; V75-A79 HydrophobicContact CG1-CB 3.74Å; A79-N171 HydrophobicContact CB-CB 4.45Å; A79-N171 WeakPolarHBondContact CB-O 3.48Å; A79-N171 PolarHBondContact N-O 3.14Å; A79-N171 PolarHBondContact O-ND2 3.37Å; A79-T173 HydrophobicContact CB-CG2 3.65Å
80N98.8Very high98.5Very high5 Ų525.4 Ų25.43%0.02713%0.125CC..SBendtrans57.7-155.5-173.7-146.9-80.7000113L105 H106 P314N80-L105 WeakPolarHBondContact O-CA 3.49Å; N80-H106 PolarHBondContact N-ND1 3.2Å; N80-H106 VanDerWaalsContact N-ND1 3.15Å; N80-H106 PolarHBondContact O-N 2.92Å; N80-P314 HydrophobicContact CB-CB 3.91Å; N80-P314 HydrophobicContact CB-CG 3.87Å; N80-P314 VanDerWaalsContact OD1-CB 3.3Å; N80-P314 WeakPolarHBondContact OD1-CB 3.31Å; N80-P314 WeakPolarHBondContact OD1-CG 3.27Å
81R98.8Very high98.5Very high27 Ų2727.4 Ų27.410%0.10215%0.154CC..EExtended strand (participates in β ladder)trans-95.2144.9-167.3-65.8176.7176.885.6-2.6113.4N100 A104 L105 I208 D242 N315R81-N100 PolarHBondContact NE-OD1 2.84Å; R81-N100 PolarHBondContact NH2-OD1 3.4Å; R81-A104 CarbonylContact C-O 3.56Å; R81-A104 WeakPolarHBondContact CA-O 3.45Å; R81-L105 HydrophobicContact CG-CB 4.44Å; R81-L105 HydrophobicContact CG-CD1 3.51Å; R81-I208 HydrophobicContact CB-CD1 3.56Å; R81-D242 IonicContact NH1-OD2 2.96Å; R81-N315 WeakPolarHBondContact O-CA 3.31Å; R81-N315 PolarHBondContact O-N 3.42Å
82I98.9Very high98.5Very high3 Ų333.9 Ų33.92%0.01518%0.182CC..EExtended strand (participates in β ladder)trans-115.2122.4162.7-64.1171.1000107.6V78 K84 G85 H86 F87 L96 N103 A104 Y139 V317V78-I82 HydrophobicContact CB-CD1 4.1Å; V78-I82 HydrophobicContact CG1-CD1 3.95Å; V78-I82 HydrophobicContact CG1-CG1 4.22Å; V78-I82 HydrophobicContact CG2-CD1 4.36Å; I82-K84 PolarHBondContact O-N 3.41Å; I82-G85 PolarHBondContact O-N 2.86Å; I82-H86 WeakPolarHBondContact CG2-O 3.44Å; I82-F87 HydrophobicContact CD1-CD1 4.38Å; I82-F87 HydrophobicContact CG2-CD1 4.37Å; I82-L96 HydrophobicContact CB-CD1 4.42Å; I82-L96 HydrophobicContact CD1-CD1 3.6Å; I82-N103 WeakPolarHBondContact O-CB 3.47Å; I82-A104 PolarHBondContact N-O 2.72Å; I82-A104 PolarHBondContact O-N 2.93Å; I82-A104 VanDerWaalsContact O-N 3.09Å; I82-Y139 HydrophobicContact CD1-CE1 4.09Å; I82-V317 HydrophobicContact CD1-CG1 4.42Å; I82-V317 HydrophobicContact CG1-CG1 4.26Å; I82-V317 HydrophobicContact CG2-CG1 4.13Å
83A98.8Very high98.5Very high23 Ų2341.1 Ų41.119%0.1922%0.216CC..G310 helixtrans-56.7130-177.100000110.9G85 H86 N103 I208 N315A83-G85 PolarHBondContact O-N 2.99Å; A83-H86 PolarHBondContact O-N 2.89Å; A83-N103 WeakPolarHBondContact CA-OD1 3.42Å; A83-I208 HydrophobicContact CB-CD1 3.92Å; A83-I208 HydrophobicContact CB-CG1 4.13Å; A83-I208 HydrophobicContact CB-CG2 4.18Å; A83-N315 WeakPolarHBondContact CB-OD1 3.28Å; A83-N315 PolarHBondContact N-OD1 3.44Å
84K98.6Very high98.5Very high152 Ų15243 Ų4366%0.66122%0.224SC*.G310 helixtrans599.9-179.3-58.2178.2-178.8175.20115.1I82 H86 Q95 P102 N103I82-K84 PolarHBondContact O-N 3.41Å; K84-H86 HydrophobicContact CB-CB 4.34Å; K84-H86 PolarHBondContact O-N 2.87Å; K84-Q95 PolarHBondContact O-NE2 3.03Å; K84-P102 CarbonylContact C-O 3.52Å; K84-P102 WeakPolarHBondContact CA-O 3.34Å; K84-N103 PolarHBondContact N-OD1 3.24Å
85G98.6Very high98.5Very high0 Ų048.4 Ų48.40%025%0.249CC..G310 helixtrans57.525.7-168.600000113I82 A83 Q95 L96I82-G85 PolarHBondContact O-N 2.86Å; A83-G85 PolarHBondContact O-N 2.99Å; G85-Q95 PolarHBondContact O-NE2 2.86Å; G85-Q95 VanDerWaalsContact O-NE2 3.14Å; G85-L96 VanDerWaalsContact O-CB 3.31Å; G85-L96 WeakPolarHBondContact O-CB 3.43Å; G85-L96 WeakPolarHBondContact O-CG 3.39Å; G85-L96 PolarHBondContact O-N 2.85Å
86H98.8Very high98.4Very high54 Ų5448.8 Ų48.825%0.2525%0.251CS..EExtended strand (participates in β ladder)trans-125.8141.1-172.2176.4-86.7000110.8I82 A83 K84 F94 N318I82-H86 WeakPolarHBondContact CG2-O 3.44Å; A83-H86 PolarHBondContact O-N 2.89Å; K84-H86 HydrophobicContact CB-CB 4.34Å; K84-H86 PolarHBondContact O-N 2.87Å; H86-F94 WeakPolarHBondContact CA-O 3.18Å; H86-F94 PolarHBondContact CD2-O 2.99Å; H86-N318 PolarHBondContact O-ND2 3.08Å; H86-N318 PolarHBondContact O-OD1 3.35Å
87F98.8Very high98.4Very high0 Ų052.8 Ų52.80%027%0.272CS..EExtended strand (participates in β ladder)trans-154.4165.9172.865.2-90.6000111.9I82 V89 F94 L96 Y139 P169 V317 N318I82-F87 HydrophobicContact CD1-CD1 4.38Å; I82-F87 HydrophobicContact CG2-CD1 4.37Å; F87-V89 HydrophobicContact CD2-CG2 3.79Å; F87-V89 HydrophobicContact CE2-CG2 3.78Å; F87-F94 HydrophobicContact CD1-CB 4.23Å; F87-F94 HydrophobicContact CD2-CB 4.16Å; F87-F94 HydrophobicContact CD2-CD2 4.12Å; F87-F94 HydrophobicContact CD2-CG 4.47Å; F87-F94 HydrophobicContact CE1-CB 3.76Å; F87-F94 HydrophobicContact CE2-CB 3.69Å; F87-F94 AromaticContact CE2-CD2 3.59Å; F87-F94 HydrophobicContact CE2-CD2 3.59Å; F87-F94 HydrophobicContact CE2-CE2 4.44Å; F87-F94 AromaticContact CE2-CG 3.76Å; F87-F94 HydrophobicContact CE2-CG 3.76Å; F87-F94 HydrophobicContact CG-CB 4.42Å; F87-F94 HydrophobicContact CZ-CB 3.47Å; F87-F94 VanDerWaalsContact CZ-CB 3.47Å; F87-F94 HydrophobicContact CZ-CD2 4.16Å; F87-F94 AromaticContact CZ-CG 3.83Å; F87-F94 HydrophobicContact CZ-CG 3.83Å; F87-F94 PolarHBondContact N-O 2.8Å; F87-F94 VanDerWaalsContact N-O 3.15Å; F87-F94 PolarHBondContact O-N 3.08Å; F87-L96 HydrophobicContact CD1-CD1 4.25Å; F87-L96 HydrophobicContact CD1-CG 4.45Å; F87-L96 HydrophobicContact CE1-CD1 3.98Å; F87-L96 HydrophobicContact CE1-CD2 3.99Å; F87-L96 HydrophobicContact CE1-CG 3.99Å; F87-Y139 HydrophobicContact CE1-CD1 4.1Å; F87-Y139 HydrophobicContact CE1-CE1 4.09Å; F87-Y139 HydrophobicContact CZ-CD1 4.02Å; F87-Y139 HydrophobicContact CZ-CE1 4.43Å; F87-P169 HydrophobicContact CD2-CG 4.33Å; F87-P169 HydrophobicContact CE1-CG 4.32Å; F87-P169 HydrophobicContact CE2-CG 3.82Å; F87-P169 HydrophobicContact CZ-CG 3.81Å; F87-V317 HydrophobicContact CB-CB 4.35Å; F87-V317 HydrophobicContact CB-CG1 3.65Å; F87-V317 HydrophobicContact CB-CG2 3.75Å; F87-V317 HydrophobicContact CD2-CG2 3.87Å; F87-V317 HydrophobicContact CG-CG1 4.25Å; F87-V317 HydrophobicContact CG-CG2 3.95Å; F87-N318 WeakPolarHBondContact CA-OD1 3.43Å
88V98.6Very high98.4Very high68 Ų6856.1 Ų56.141%0.41229%0.293SS..EExtended strand (participates in β ladder)trans-121.3127.2178.7-1760000110K92 E93V88-K92 VanDerWaalsContact CA-O 3.3Å; V88-K92 WeakPolarHBondContact CA-O 3.4Å; V88-E93 HydrophobicContact CG2-CG 4.11Å
89V97.6Very high98.3Very high5 Ų557.7 Ų57.73%0.0330%0.301CS..EExtended strand (participates in β ladder)trans-126.8127.4172.4169.50000108.6F87 G91 K92 F94 T167 L326F87-V89 HydrophobicContact CD2-CG2 3.79Å; F87-V89 HydrophobicContact CE2-CG2 3.78Å; V89-G91 PolarHBondContact O-N 2.91Å; V89-G91 VanDerWaalsContact O-N 3.14Å; V89-K92 PolarHBondContact N-O 2.9Å; V89-K92 WeakPolarHBondContact O-CB 3.22Å; V89-K92 PolarHBondContact O-N 3.35Å; V89-F94 HydrophobicContact CB-CD2 4.49Å; V89-F94 HydrophobicContact CB-CE2 4.05Å; V89-T167 HydrophobicContact CG1-CG2 3.63Å; V89-L326 HydrophobicContact CG2-CD2 3.72Å
90E96.6Very high98.2Very high146 Ų14660.1 Ų60.168%0.68231%0.314SS*.THydrogen-bonded Turntrans52.137.9178.3-61.8176.5168.700113K92 T167E90-K92 VanDerWaalsContact C-N 3.25Å; E90-K92 PolarHBondContact O-N 3.09Å; E90-T167 VanDerWaalsContact OE1-CB 3.29Å; E90-T167 WeakPolarHBondContact OE1-CB 3.34Å; E90-T167 PolarHBondContact OE1-OG1 3.03Å
91G97.3Very high97.7Very high72 Ų7262.7 Ų62.774%0.74234%0.342SS*.THydrogen-bonded Turntrans75.25.6-179.300000115.2V89V89-G91 PolarHBondContact O-N 2.91Å; V89-G91 VanDerWaalsContact O-N 3.14Å
92K98.4Very high97.6Very high137 Ų13764.8 Ų64.860%0.59636%0.359SS*.EExtended strand (participates in β ladder)trans-103133.5174.9-64.3177.2-177.51710110.6V88 V89 E90 F94V88-K92 VanDerWaalsContact CA-O 3.3Å; V88-K92 WeakPolarHBondContact CA-O 3.4Å; V89-K92 PolarHBondContact N-O 2.9Å; V89-K92 WeakPolarHBondContact O-CB 3.22Å; V89-K92 PolarHBondContact O-N 3.35Å; E90-K92 VanDerWaalsContact C-N 3.25Å; E90-K92 PolarHBondContact O-N 3.09Å; K92-F94 HydrophobicContact CB-CE2 3.76Å; K92-F94 HydrophobicContact CB-CZ 4.1Å; K92-F94 VanDerWaalsContact O-CD2 3.32Å; K92-F94 WeakPolarHBondContact O-CD2 3.39Å; K92-F94 WeakPolarHBondContact O-CE2 3.39Å
93E98.5Very high97.6Very high152 Ų15264.8 Ų64.871%0.7136%0.359SS*.EExtended strand (participates in β ladder)trans-82.4139.7175.6-66.7-178.1173.500110.9V88V88-E93 HydrophobicContact CG2-CG 4.11Å
94F98.8Very high97.6Very high42 Ų4263.8 Ų63.818%0.18435%0.351CS..EExtended strand (participates in β ladder)trans-129.4134.2175.6-64.8-89.5000109.5H86 F87 V89 K92 P140H86-F94 WeakPolarHBondContact CA-O 3.18Å; H86-F94 PolarHBondContact CD2-O 2.99Å; F87-F94 HydrophobicContact CD1-CB 4.23Å; F87-F94 HydrophobicContact CD2-CB 4.16Å; F87-F94 HydrophobicContact CD2-CD2 4.12Å; F87-F94 HydrophobicContact CD2-CG 4.47Å; F87-F94 HydrophobicContact CE1-CB 3.76Å; F87-F94 HydrophobicContact CE2-CB 3.69Å; F87-F94 AromaticContact CE2-CD2 3.59Å; F87-F94 HydrophobicContact CE2-CD2 3.59Å; F87-F94 HydrophobicContact CE2-CE2 4.44Å; F87-F94 AromaticContact CE2-CG 3.76Å; F87-F94 HydrophobicContact CE2-CG 3.76Å; F87-F94 HydrophobicContact CG-CB 4.42Å; F87-F94 HydrophobicContact CZ-CB 3.47Å; F87-F94 VanDerWaalsContact CZ-CB 3.47Å; F87-F94 HydrophobicContact CZ-CD2 4.16Å; F87-F94 AromaticContact CZ-CG 3.83Å; F87-F94 HydrophobicContact CZ-CG 3.83Å; F87-F94 PolarHBondContact N-O 2.8Å; F87-F94 VanDerWaalsContact N-O 3.15Å; F87-F94 PolarHBondContact O-N 3.08Å; V89-F94 HydrophobicContact CB-CD2 4.49Å; V89-F94 HydrophobicContact CB-CE2 4.05Å; K92-F94 HydrophobicContact CB-CE2 3.76Å; K92-F94 HydrophobicContact CB-CZ 4.1Å; K92-F94 VanDerWaalsContact O-CD2 3.32Å; K92-F94 WeakPolarHBondContact O-CD2 3.39Å; K92-F94 WeakPolarHBondContact O-CE2 3.39Å; F94-P140 HydrophobicContact CD1-CB 4.39Å; F94-P140 HydrophobicContact CD1-CG 4.2Å; F94-P140 HydrophobicContact CE1-CB 3.54Å; F94-P140 HydrophobicContact CE1-CG 3.69Å; F94-P140 HydrophobicContact CE2-CG 4.17Å; F94-P140 HydrophobicContact CZ-CB 3.68Å; F94-P140 HydrophobicContact CZ-CG 3.67Å
95Q98.6Very high97.6Very high114 Ų11457.5 Ų57.553%0.53332%0.324SS..EExtended strand (participates in β ladder)trans-118.1124.4177.1-176.564.259.700109.5K84 G85K84-Q95 PolarHBondContact O-NE2 3.03Å; G85-Q95 PolarHBondContact O-NE2 2.86Å; G85-Q95 VanDerWaalsContact O-NE2 3.14Å
96L98.7Very high97.6Very high8 Ų858.1 Ų58.14%0.04233%0.327CS..  trans-98.9161175.4-52.6174.4000109.8I82 G85 F87 T98 A104 Q137 Y139I82-L96 HydrophobicContact CB-CD1 4.42Å; I82-L96 HydrophobicContact CD1-CD1 3.6Å; G85-L96 VanDerWaalsContact O-CB 3.31Å; G85-L96 WeakPolarHBondContact O-CB 3.43Å; G85-L96 WeakPolarHBondContact O-CG 3.39Å; G85-L96 PolarHBondContact O-N 2.85Å; F87-L96 HydrophobicContact CD1-CD1 4.25Å; F87-L96 HydrophobicContact CD1-CG 4.45Å; F87-L96 HydrophobicContact CE1-CD1 3.98Å; F87-L96 HydrophobicContact CE1-CD2 3.99Å; F87-L96 HydrophobicContact CE1-CG 3.99Å; L96-T98 PolarHBondContact O-N 3.18Å; L96-A104 HydrophobicContact CB-CB 3.84Å; L96-A104 HydrophobicContact CD1-CB 3.8Å; L96-Q137 WeakPolarHBondContact CD2-O 3.35Å; L96-Y139 HydrophobicContact CD1-CE1 3.88Å; L96-Y139 HydrophobicContact CD1-CE2 4.27Å; L96-Y139 VanDerWaalsContact CD1-OH 3.29Å; L96-Y139 WeakPolarHBondContact CD1-OH 3.35Å; L96-Y139 HydrophobicContact CD2-CD1 4.16Å; L96-Y139 HydrophobicContact CD2-CD2 3.91Å; L96-Y139 HydrophobicContact CD2-CE1 3.95Å; L96-Y139 HydrophobicContact CD2-CE2 3.68Å; L96-Y139 HydrophobicContact CD2-CG 4.14Å
97D98Very high97.6Very high83 Ų8355.6 Ų55.644%0.44432%0.316SS..  trans-63.7129.3167.6-70.8-48.4000110.9N99 A104 L109D97-N99 PolarHBondContact O-N 3.18Å; D97-A104 WeakPolarHBondContact O-CB 3.47Å; D97-L109 HydrophobicContact CB-CD1 3.98Å; D97-L109 HydrophobicContact CB-CG 4.02Å; D97-L109 WeakPolarHBondContact OD2-CD1 3.38Å
98T98Very high97.5Very high73 Ų7355.7 Ų55.745%0.44832%0.317SS..  trans-82.767.7176.458.90000110.8L96 N100 P102 N103L96-T98 PolarHBondContact O-N 3.18Å; T98-N100 PolarHBondContact O-N 2.97Å; T98-P102 VanDerWaalsContact CG2-O 3.3Å; T98-P102 WeakPolarHBondContact CG2-O 3.31Å; T98-N103 CarbonylContact C-O 3.52Å; T98-N103 VanDerWaalsContact C-O 3.28Å; T98-N103 WeakPolarHBondContact CA-O 3.47Å
99N97.3Very high97.4Very high47 Ų4757.1 Ų57.125%0.25132%0.322SS..THydrogen-bonded Turntrans-71.1-10-178.569.3-24.8000114.1D97 N103 A104 L105 G108 L109D97-N99 PolarHBondContact O-N 3.18Å; N99-N103 PolarHBondContact N-O 2.79Å; N99-A104 WeakPolarHBondContact OD1-CA 3.45Å; N99-L105 PolarHBondContact ND2-O 2.83Å; N99-L105 PolarHBondContact OD1-N 3.18Å; N99-L105 PolarHBondContact OD1-O 3.15Å; N99-G108 PolarHBondContact ND2-O 3.26Å; N99-L109 HydrophobicContact CB-CD2 3.62Å; N99-L109 HydrophobicContact CB-CG 4.23Å
100N96.8Very high97.4Very high51 Ų5163.1 Ų63.127%0.27335%0.349SS..BIsolated β-bridgetrans-13473.4171.1-175-124.8000109R81 T98 N103 L105R81-N100 PolarHBondContact NE-OD1 2.84Å; R81-N100 PolarHBondContact NH2-OD1 3.4Å; T98-N100 PolarHBondContact O-N 2.97Å; N100-N103 CarbonylContact C-O 3.51Å; N100-N103 PolarHBondContact N-O 2.82Å; N100-N103 CarbonylContact O-C 3.48Å; N100-N103 WeakPolarHBondContact O-CA 3.48Å; N100-N103 WeakPolarHBondContact O-CB 3.34Å; N100-N103 PolarHBondContact O-N 2.88Å; N100-L105 HydrophobicContact CB-CB 3.47Å; N100-L105 VanDerWaalsContact CB-CB 3.47Å; N100-L105 HydrophobicContact CB-CD2 3.77Å; N100-L105 HydrophobicContact CB-CG 4.22Å
101G88.1Confident97.4Very high60 Ų6056.2 Ų56.262%0.61932%0.318SS*.THydrogen-bonded Turntrans-44.2141.8-169.500000114.1
102P97Very high97.5Very high70 Ų7053 Ų5346%0.45528%0.283SS..THydrogen-bonded Turncis-77.510.2-8.234.7-35.8000113.4K84 T98 T206K84-P102 CarbonylContact C-O 3.52Å; K84-P102 WeakPolarHBondContact CA-O 3.34Å; T98-P102 VanDerWaalsContact CG2-O 3.3Å; T98-P102 WeakPolarHBondContact CG2-O 3.31Å; P102-T206 HydrophobicContact CG-CG2 3.98Å
103N98.8Very high97.5Very high3 Ų346.9 Ų46.92%0.01626%0.257CS..BIsolated β-bridgetrans-106.7164.6-167-57.4-43.5000112.6I82 A83 K84 T98 N99 N100 T206 I208I82-N103 WeakPolarHBondContact O-CB 3.47Å; A83-N103 WeakPolarHBondContact CA-OD1 3.42Å; K84-N103 PolarHBondContact N-OD1 3.24Å; T98-N103 CarbonylContact C-O 3.52Å; T98-N103 VanDerWaalsContact C-O 3.28Å; T98-N103 WeakPolarHBondContact CA-O 3.47Å; N99-N103 PolarHBondContact N-O 2.79Å; N100-N103 CarbonylContact C-O 3.51Å; N100-N103 PolarHBondContact N-O 2.82Å; N100-N103 CarbonylContact O-C 3.48Å; N100-N103 WeakPolarHBondContact O-CA 3.48Å; N100-N103 WeakPolarHBondContact O-CB 3.34Å; N100-N103 PolarHBondContact O-N 2.88Å; N103-T206 WeakPolarHBondContact ND2-CB 3.47Å; N103-T206 PolarHBondContact ND2-O 2.96Å; N103-T206 PolarHBondContact ND2-OG1 2.92Å; N103-I208 HydrophobicContact CB-CD1 4.44Å; N103-I208 WeakPolarHBondContact ND2-CG1 3.35Å
104A98.6Very high97.4Very high2 Ų241.8 Ų41.82%0.01723%0.232CC..EExtended strand (participates in β ladder)trans-91145.3162.300000109.1R81 I82 L96 D97 N99R81-A104 CarbonylContact C-O 3.56Å; R81-A104 WeakPolarHBondContact CA-O 3.45Å; I82-A104 PolarHBondContact N-O 2.72Å; I82-A104 PolarHBondContact O-N 2.93Å; I82-A104 VanDerWaalsContact O-N 3.09Å; L96-A104 HydrophobicContact CB-CB 3.84Å; L96-A104 HydrophobicContact CD1-CB 3.8Å; D97-A104 WeakPolarHBondContact O-CB 3.47Å; N99-A104 WeakPolarHBondContact OD1-CA 3.45Å
105L98.8Very high97.4Very high21 Ų2140.5 Ų40.511%0.1123%0.23CC..EExtended strand (participates in β ladder)trans-137.4135.9-175.3176.571.2000110.5N80 R81 N99 N100 G107 G108N80-L105 WeakPolarHBondContact O-CA 3.49Å; R81-L105 HydrophobicContact CG-CB 4.44Å; R81-L105 HydrophobicContact CG-CD1 3.51Å; N99-L105 PolarHBondContact ND2-O 2.83Å; N99-L105 PolarHBondContact OD1-N 3.18Å; N99-L105 PolarHBondContact OD1-O 3.15Å; N100-L105 HydrophobicContact CB-CB 3.47Å; N100-L105 VanDerWaalsContact CB-CB 3.47Å; N100-L105 HydrophobicContact CB-CD2 3.77Å; N100-L105 HydrophobicContact CB-CG 4.22Å; L105-G107 VanDerWaalsContact C-N 3.27Å; L105-G107 PolarHBondContact O-N 2.95Å; L105-G108 PolarHBondContact O-N 3.13Å
106H98.4Very high97.4Very high12 Ų1236.7 Ų36.76%0.05621%0.214CC..THydrogen-bonded Turntrans53.640.2166.2-65.4-45.2000114.1Y70 V75 V78 N80 G108 H175 E309Y70-H106 HydrophobicContact CD1-CB 4.25Å; Y70-H106 AromaticContact CD2-CD2 3.82Å; Y70-H106 HydrophobicContact CE1-CB 3.64Å; Y70-H106 HydrophobicContact CE2-CB 4.24Å; Y70-H106 AromaticContact CE2-CD2 3.62Å; Y70-H106 AromaticContact CZ-CD2 3.94Å; V75-H106 HydrophobicContact CG1-CB 3.6Å; V75-H106 WeakPolarHBondContact CG1-ND1 3.49Å; V78-H106 CarbonylContact O-C 3.28Å; N80-H106 PolarHBondContact N-ND1 3.2Å; N80-H106 VanDerWaalsContact N-ND1 3.15Å; N80-H106 PolarHBondContact O-N 2.92Å; H106-G108 PolarHBondContact O-N 3.28Å; H106-H175 AromaticContact CE1-CD2 3.91Å; H106-H175 AromaticContact NE2-CD2 3.83Å; H106-H175 AromaticContact NE2-NE2 3.84Å; H106-E309 IonicContact CE1-OE2 3.49Å
107G97.7Very high97.4Very high1 Ų136.5 Ų36.51%0.0121%0.213CC..THydrogen-bonded Turntrans84.2-2.4175.100000116.5G76 V78 L105 Q137G76-G107 WeakPolarHBondContact O-CA 3.27Å; V78-G107 PolarHBondContact O-N 3.47Å; L105-G107 VanDerWaalsContact C-N 3.27Å; L105-G107 PolarHBondContact O-N 2.95Å; G107-Q137 VanDerWaalsContact O-CB 3.26Å; G107-Q137 WeakPolarHBondContact O-CB 3.23Å; G107-Q137 VanDerWaalsContact O-CG 3.31Å; G107-Q137 WeakPolarHBondContact O-CG 3.45Å
108G97.4Very high97.4Very high3 Ų339.2 Ų39.23%0.03123%0.226CC..SBendtrans113.1-161.6172.300000114.7N99 L105 H106N99-G108 PolarHBondContact ND2-O 3.26Å; L105-G108 PolarHBondContact O-N 3.13Å; H106-G108 PolarHBondContact O-N 3.28Å
109L97.1Very high97.5Very high98 Ų9837.5 Ų37.551%0.51322%0.22SC..THydrogen-bonded Turntrans-70.5-35.1-176.5-67.5173.2000112.6D97 N99D97-L109 HydrophobicContact CB-CD1 3.98Å; D97-L109 HydrophobicContact CB-CG 4.02Å; D97-L109 WeakPolarHBondContact OD2-CD1 3.38Å; N99-L109 HydrophobicContact CB-CD2 3.62Å; N99-L109 HydrophobicContact CB-CG 4.23Å
110H96.4Very high97.5Very high130 Ų13037.7 Ų37.760%0.60223%0.228SC*.THydrogen-bonded Turntrans-124.855.4178.9-56.6-72.8000110.1
111G97.8Very high97.6Very high2 Ų240.9 Ų40.92%0.02124%0.241CC..  trans-64.8-179.8175.800000113.5N113 K114G111-N113 PolarHBondContact O-N 3.02Å; G111-N113 PolarHBondContact O-OD1 2.7Å; G111-K114 PolarHBondContact O-N 2.99Å
112F98.7Very high98.1Very high4 Ų440.2 Ų40.22%0.01823%0.225CC..G310 helixtrans-58.7-25.3-174.7-77.110.7000114.3G36 G76 R77 K114 A115 W117 L143 V145 L172G36-F112 WeakPolarHBondContact CA-O 3.49Å; G76-F112 PolarHBondContact O-N 3.31Å; R77-F112 HydrophobicContact CB-CE1 4.36Å; R77-F112 HydrophobicContact CB-CZ 4.08Å; R77-F112 HydrophobicContact CG-CZ 4.31Å; F112-K114 PolarHBondContact O-N 3.25Å; F112-A115 PolarHBondContact O-N 3.26Å; F112-W117 HydrophobicContact CB-CZ2 3.95Å; F112-W117 HydrophobicContact CD2-CH2 4.1Å; F112-W117 AromaticContact CD2-CZ2 3.93Å; F112-W117 HydrophobicContact CD2-CZ2 3.93Å; F112-W117 HydrophobicContact CG-CZ2 4.04Å; F112-W117 PolarHBondContact O-NE1 2.95Å; F112-L143 HydrophobicContact CE2-CD2 4.28Å; F112-L143 HydrophobicContact CZ-CD2 3.96Å; F112-V145 HydrophobicContact CE2-CB 4.46Å; F112-V145 HydrophobicContact CE2-CG1 3.88Å; F112-V145 HydrophobicContact CE2-CG2 4.35Å; F112-V145 HydrophobicContact CZ-CG1 4.2Å; F112-L172 HydrophobicContact CD2-CD2 3.97Å; F112-L172 HydrophobicContact CE2-CD2 3.74Å
113N98.1Very high98.1Very high8 Ų846.1 Ų46.14%0.04325%0.246CC..G310 helixtrans-63.8-17.7174.967-52.5000113.9G36 Y70 A73 V74 G111G36-N113 WeakPolarHBondContact CA-O 3.47Å; Y70-N113 HydrophobicContact CD1-CB 3.94Å; Y70-N113 VanDerWaalsContact CD1-CG 3.46Å; Y70-N113 WeakPolarHBondContact CD1-ND2 3.34Å; Y70-N113 HydrophobicContact CE1-CB 4.48Å; Y70-N113 VanDerWaalsContact CE1-ND2 3.32Å; Y70-N113 WeakPolarHBondContact CE1-ND2 3.13Å; A73-N113 HydrophobicContact CB-CB 3.43Å; A73-N113 VanDerWaalsContact CB-CB 3.43Å; V74-N113 PolarHBondContact O-N 2.91Å; G111-N113 PolarHBondContact O-N 3.02Å; G111-N113 PolarHBondContact O-OD1 2.7Å
114K97.3Very high98Very high45 Ų4546.8 Ų46.820%0.19625%0.254CS..G310 helixtrans-103.9-7.8-179-61.4-58.5-178.5-178.80113.9L15 Y64 V65 D67 G111 F112L15-K114 WeakPolarHBondContact CD1-O 3.43Å; Y64-K114 PolarHBondContact O-NZ 3.27Å; V65-K114 PolarHBondContact O-NZ 2.78Å; D67-K114 WeakPolarHBondContact O-CE 3.44Å; D67-K114 PolarHBondContact O-NZ 2.8Å; G111-K114 PolarHBondContact O-N 2.99Å; F112-K114 PolarHBondContact O-N 3.25Å
115A97.8Very high98Very high16 Ų1646.7 Ų46.713%0.13225%0.253CS..SBendtrans-79.2148.3177.700000111.6G36 F112 W117G36-A115 PolarHBondContact N-O 2.77Å; F112-A115 PolarHBondContact O-N 3.26Å; A115-W117 VanDerWaalsContact O-CD1 3.31Å
116V98.5Very high98Very high33 Ų3345.7 Ų45.720%0.225%0.248CC..BIsolated β-bridgetrans-90.3118.9163.4177.60000107.7L15 S17 V18 L35L15-V116 HydrophobicContact CB-CB 4.44Å; L15-V116 HydrophobicContact CB-CG2 3.73Å; L15-V116 HydrophobicContact CD1-CG2 4.28Å; S17-V116 WeakPolarHBondContact O-CG1 3.36Å; V18-V116 HydrophobicContact CG2-CG2 3.97Å; L35-V116 HydrophobicContact CD1-CG2 4.16Å
117W98.8Very high98Very high5 Ų547.5 Ų47.52%0.01926%0.258CS..PPolyproline II helixtrans-87.9145.3-177.1-66.262.3000110.2T34 A37 F112 A115 L128 H130 V145 I147T34-W117 WeakPolarHBondContact O-CB 3.21Å; T34-W117 PolarHBondContact O-N 2.77Å; A37-W117 HydrophobicContact CB-CD2 4.31Å; A37-W117 HydrophobicContact CB-CG 4.41Å; F112-W117 HydrophobicContact CB-CZ2 3.95Å; F112-W117 HydrophobicContact CD2-CH2 4.1Å; F112-W117 AromaticContact CD2-CZ2 3.93Å; F112-W117 HydrophobicContact CD2-CZ2 3.93Å; F112-W117 HydrophobicContact CG-CZ2 4.04Å; F112-W117 PolarHBondContact O-NE1 2.95Å; A115-W117 VanDerWaalsContact O-CD1 3.31Å; W117-L128 HydrophobicContact CB-CB 4.02Å; W117-L128 HydrophobicContact CB-CD2 4.03Å; W117-L128 HydrophobicContact CD2-CB 4.44Å; W117-L128 HydrophobicContact CE3-CB 4.02Å; W117-L128 HydrophobicContact CG-CB 4.47Å; W117-H130 HydrophobicContact CD2-CB 3.52Å; W117-H130 HydrophobicContact CE3-CB 3.39Å; W117-H130 HydrophobicContact CG-CB 4.2Å; W117-H130 HydrophobicContact CH2-CB 3.71Å; W117-H130 HydrophobicContact CZ2-CB 3.85Å; W117-H130 HydrophobicContact CZ3-CB 3.48Å; W117-H130 VanDerWaalsContact CZ3-CB 3.48Å; W117-V145 HydrophobicContact CH2-CB 4.31Å; W117-V145 HydrophobicContact CH2-CG1 3.48Å; W117-V145 VanDerWaalsContact CH2-CG1 3.48Å; W117-V145 HydrophobicContact CH2-CG2 3.89Å; W117-V145 HydrophobicContact CZ2-CG1 4.5Å; W117-V145 HydrophobicContact CZ3-CB 4.46Å; W117-V145 HydrophobicContact CZ3-CG1 3.76Å; W117-V145 HydrophobicContact CZ3-CG2 4.16Å; W117-I147 HydrophobicContact CE3-CD1 4.01Å; W117-I147 HydrophobicContact CH2-CD1 3.22Å; W117-I147 HydrophobicContact CZ2-CD1 4.09Å; W117-I147 HydrophobicContact CZ3-CD1 3.17Å
118L98.7Very high98.1Very high139 Ų13947.5 Ų47.573%0.72826%0.257SS*.EExtended strand (participates in β ladder)trans-70.6139.3166.4-62.7178.4000108.4L128 S129L118-L128 CarbonylContact O-C 3.17Å; L118-L128 WeakPolarHBondContact O-CA 3.41Å; L118-S129 PolarHBondContact N-O 2.76Å; L118-S129 PolarHBondContact O-N 3.43Å
119A98.7Very high98.2Very high38 Ų3849.7 Ų49.731%0.31427%0.272SS..EExtended strand (participates in β ladder)trans-128.6143.8-178.600000111.9W21 T34 V126 I127 L128W21-A119 HydrophobicContact CZ2-CB 3.95Å; T34-A119 HydrophobicContact CG2-CB 3.65Å; A119-V126 HydrophobicContact CB-CG2 3.92Å; A119-I127 WeakPolarHBondContact CA-O 3.33Å; A119-L128 HydrophobicContact CB-CD2 4.45Å; A119-L128 HydrophobicContact CB-CG 4.49Å
120A98.7Very high98.3Very high50 Ų5047 Ų4741%0.41326%0.257SS..EExtended strand (participates in β ladder)trans-138.1144.4171.600000110.2V126 I127A120-V126 WeakPolarHBondContact O-CA 3.46Å; A120-I127 HydrophobicContact CB-CG2 4Å; A120-I127 PolarHBondContact N-O 3.22Å; A120-I127 PolarHBondContact O-N 2.94Å
121E98.5Very high98.4Very high118 Ų11844.3 Ų44.355%0.55125%0.25SC*.EExtended strand (participates in β ladder)trans-65.6139.9173.4-169.7170.3149.800110.2V4 W21V4-E121 HydrophobicContact CB-CG 4.36Å; V4-E121 HydrophobicContact CG1-CG 3.95Å; W21-E121 HydrophobicContact CH2-CB 3.88Å; W21-E121 HydrophobicContact CZ3-CB 3.69Å; W21-E121 HydrophobicContact CZ3-CG 4.12Å
122V98.2Very high98.4Very high46 Ų4644.3 Ų44.328%0.27925%0.249SC..EExtended strand (participates in β ladder)trans-132.1168.8169.4-63.50000109.1G124 G125 I127 T150V122-G124 PolarHBondContact O-N 3.41Å; V122-G125 VanDerWaalsContact CG2-C 3.45Å; V122-G125 PolarHBondContact N-O 2.58Å; V122-G125 PolarHBondContact O-N 3.02Å; V122-I127 HydrophobicContact CG1-CB 3.94Å; V122-I127 HydrophobicContact CG1-CG2 3.64Å; V122-T150 HydrophobicContact CG2-CG2 4.09Å
123E96.9Very high98.4Very high194 Ų19447.4 Ų47.491%0.90727%0.27SS*.THydrogen-bonded Turntrans-56117.4178.1-172.5178.517600111.1G125E123-G125 PolarHBondContact O-N 2.7Å
124G97.6Very high98.4Very high17 Ų1751 Ų5118%0.17529%0.289CS..THydrogen-bonded Turntrans67.314.9179.600000115.2V122 T150 L151V122-G124 PolarHBondContact O-N 3.41Å; G124-T150 WeakPolarHBondContact O-CA 3.39Å; G124-L151 PolarHBondContact O-N 2.85Å
125G98.6Very high98.5Very high0 Ų051 Ų510%030%0.301CS..EExtended strand (participates in β ladder)trans-166.2-167.8-17000000116.9V122 E123 Y149V122-G125 VanDerWaalsContact CG2-C 3.45Å; V122-G125 PolarHBondContact N-O 2.58Å; V122-G125 PolarHBondContact O-N 3.02Å; E123-G125 PolarHBondContact O-N 2.7Å; G125-Y149 CarbonylContact C-O 3.55Å; G125-Y149 WeakPolarHBondContact CA-O 3.26Å
126V98.9Very high98.5Very high0 Ų052 Ų520%031%0.305CS..EExtended strand (participates in β ladder)trans-132.8136.6171.458.10000109W21 V32 A119 A120 L128 S148 Y149W21-V126 HydrophobicContact CB-CB 4.43Å; W21-V126 HydrophobicContact CB-CG1 4.17Å; W21-V126 HydrophobicContact CD2-CB 3.84Å; W21-V126 HydrophobicContact CD2-CG1 4.49Å; W21-V126 HydrophobicContact CD2-CG2 3.5Å; W21-V126 HydrophobicContact CE3-CB 3.78Å; W21-V126 HydrophobicContact CE3-CG2 3.81Å; W21-V126 HydrophobicContact CG-CB 4.13Å; W21-V126 HydrophobicContact CG-CG1 4.27Å; W21-V126 HydrophobicContact CG-CG2 3.88Å; W21-V126 HydrophobicContact CH2-CG2 4.39Å; W21-V126 HydrophobicContact CZ2-CG2 4.12Å; W21-V126 HydrophobicContact CZ3-CB 4.38Å; W21-V126 HydrophobicContact CZ3-CG2 4.24Å; V32-V126 HydrophobicContact CB-CG1 4.48Å; A119-V126 HydrophobicContact CB-CG2 3.92Å; A120-V126 WeakPolarHBondContact O-CA 3.46Å; V126-L128 HydrophobicContact CG1-CD1 3.97Å; V126-L128 HydrophobicContact CG2-CD1 4.37Å; V126-L128 HydrophobicContact CG2-CG 4.3Å; V126-S148 WeakPolarHBondContact O-CA 3.15Å; V126-Y149 PolarHBondContact N-O 2.75Å; V126-Y149 PolarHBondContact O-N 3.4Å
127I98.9Very high98.5Very high51 Ų5152 Ų5226%0.26230%0.302SS..EExtended strand (participates in β ladder)trans-100.4128.2166-169.4170.4000109.3A119 A120 V122A119-I127 WeakPolarHBondContact CA-O 3.33Å; A120-I127 HydrophobicContact CB-CG2 4Å; A120-I127 PolarHBondContact N-O 3.22Å; A120-I127 PolarHBondContact O-N 2.94Å; V122-I127 HydrophobicContact CG1-CB 3.94Å; V122-I127 HydrophobicContact CG1-CG2 3.64Å
128L98.9Very high98.5Very high0 Ų052.9 Ų52.90%031%0.314CS..EExtended strand (participates in β ladder)trans-108.8134.4176-60.2108.2000109.1V32 T34 A37 W117 L118 A119 V126 S146 I147 Y149V32-L128 HydrophobicContact CG1-CD1 4.08Å; T34-L128 HydrophobicContact CG2-CD2 4.39Å; A37-L128 HydrophobicContact CB-CB 4.3Å; A37-L128 HydrophobicContact CB-CD1 4.18Å; A37-L128 HydrophobicContact CB-CD2 3.99Å; A37-L128 HydrophobicContact CB-CG 4.39Å; W117-L128 HydrophobicContact CB-CB 4.02Å; W117-L128 HydrophobicContact CB-CD2 4.03Å; W117-L128 HydrophobicContact CD2-CB 4.44Å; W117-L128 HydrophobicContact CE3-CB 4.02Å; W117-L128 HydrophobicContact CG-CB 4.47Å; L118-L128 CarbonylContact O-C 3.17Å; L118-L128 WeakPolarHBondContact O-CA 3.41Å; A119-L128 HydrophobicContact CB-CD2 4.45Å; A119-L128 HydrophobicContact CB-CG 4.49Å; V126-L128 HydrophobicContact CG1-CD1 3.97Å; V126-L128 HydrophobicContact CG2-CD1 4.37Å; V126-L128 HydrophobicContact CG2-CG 4.3Å; L128-S146 CarbonylContact O-C 3.53Å; L128-S146 WeakPolarHBondContact O-CA 3.38Å; L128-I147 PolarHBondContact N-O 3.15Å; L128-I147 PolarHBondContact O-N 2.95Å; L128-Y149 HydrophobicContact CD1-CD2 3.65Å; L128-Y149 HydrophobicContact CD1-CE2 4.06Å
129S98.8Very high98.5Very high49 Ų4946.5 Ų46.534%0.34328%0.28SS..EExtended strand (participates in β ladder)trans-129.4142.9-179.9-58.60000112L118 V145L118-S129 PolarHBondContact N-O 2.76Å; L118-S129 PolarHBondContact O-N 3.43Å; S129-V145 WeakPolarHBondContact CA-O 3.31Å
130H98.7Very high98.5Very high41 Ų4145 Ų4519%0.1927%0.267CS..EExtended strand (participates in β ladder)trans-143.3152.2176.7178.865.9000110W117 V145W117-H130 HydrophobicContact CD2-CB 3.52Å; W117-H130 HydrophobicContact CE3-CB 3.39Å; W117-H130 HydrophobicContact CG-CB 4.2Å; W117-H130 HydrophobicContact CH2-CB 3.71Å; W117-H130 HydrophobicContact CZ2-CB 3.85Å; W117-H130 HydrophobicContact CZ3-CB 3.48Å; W117-H130 VanDerWaalsContact CZ3-CB 3.48Å; H130-V145 HydrophobicContact CB-CG1 4.04Å; H130-V145 PolarHBondContact N-O 3.48Å; H130-V145 VanDerWaalsContact O-CG1 3.29Å; H130-V145 WeakPolarHBondContact O-CG1 3.15Å; H130-V145 PolarHBondContact O-N 2.96Å
131T98.8Very high98.5Very high75 Ų7542.6 Ų42.646%0.4625%0.247SC..EExtended strand (participates in β ladder)trans-121.9114.8174-58.90000108E142 L143 Q144T131-E142 HydrophobicContact CG2-CG 3.64Å; T131-L143 WeakPolarHBondContact CA-O 3.2Å; T131-Q144 HydrophobicContact CG2-CG 4.34Å
132S98.8Very high98.5Very high1 Ų140.2 Ų40.21%0.00724%0.236CC..EExtended strand (participates in β ladder)trans-97.9112.8176.81740000107.5R77 D136 E142 L143R77-S132 PolarHBondContact NH2-O 3.12Å; R77-S132 PolarHBondContact NH2-OG 2.9Å; S132-D136 WeakPolarHBondContact OG-CB 3.31Å; S132-D136 PolarHBondContact OG-OD2 3.37Å; S132-E142 CarbonylContact O-C 3.57Å; S132-E142 WeakPolarHBondContact O-CA 3.43Å; S132-L143 PolarHBondContact N-O 3.37Å; S132-L143 PolarHBondContact O-N 3.09Å
133P98.7Very high98.6Very high70 Ų7038 Ų3846%0.45522%0.223SC..  trans-66.4168-17225.1-32.3000113.1R77 G135 D136R77-P133 PolarHBondContact NH2-O 3.14Å; R77-P133 VanDerWaalsContact NH2-O 3.12Å; P133-G135 PolarHBondContact O-N 3.31Å; P133-D136 HydrophobicContact CG-CB 4.05Å; P133-D136 VanDerWaalsContact O-CB 3.24Å; P133-D136 WeakPolarHBondContact O-CB 3.31Å; P133-D136 PolarHBondContact O-N 2.76Å; P133-D136 VanDerWaalsContact O-N 3.13Å
134D98.8Very high98.7Very high83 Ų8333.8 Ų33.844%0.44420%0.203SC..THydrogen-bonded Turntrans-59.2129.3170.6-178.539000110.6D136 G141 K166D134-D136 VanDerWaalsContact C-N 3.3Å; D134-G141 WeakPolarHBondContact OD1-CA 3.49Å; D134-G141 PolarHBondContact OD1-N 2.84Å; D134-K166 VanDerWaalsContact CG-NZ 3.27Å; D134-K166 IonicContact OD1-NZ 2.63Å; D134-K166 PolarHBondContact OD1-NZ 3.02Å; D134-K166 IonicContact OD2-NZ 3.51Å; D134-K166 PolarHBondContact OD2-NZ 2.95Å
135G98.4Very high98.7Very high44 Ų4433.2 Ų33.245%0.45420%0.196SC..THydrogen-bonded Turntrans82.9-1.5-176.800000114.8P133 Q137 G138 Y139P133-G135 PolarHBondContact O-N 3.31Å; G135-Q137 PolarHBondContact O-N 3Å; G135-G138 PolarHBondContact O-N 3.06Å; G135-Y139 WeakPolarHBondContact CA-O 3.4Å; G135-Y139 PolarHBondContact N-O 3.16Å
136D98.6Very high98.7Very high38 Ų3834.2 Ų34.220%0.20320%0.203CC..G310 helixtrans-59.4126.8176.4-174.323.2000110.9S132 P133 D134 G138 Y139S132-D136 WeakPolarHBondContact OG-CB 3.31Å; S132-D136 PolarHBondContact OG-OD2 3.37Å; P133-D136 HydrophobicContact CG-CB 4.05Å; P133-D136 VanDerWaalsContact O-CB 3.24Å; P133-D136 WeakPolarHBondContact O-CB 3.31Å; P133-D136 PolarHBondContact O-N 2.76Å; P133-D136 VanDerWaalsContact O-N 3.13Å; D134-D136 VanDerWaalsContact C-N 3.3Å; D136-G138 PolarHBondContact O-N 2.93Å; D136-Y139 WeakPolarHBondContact O-CD2 3.24Å; D136-Y139 PolarHBondContact O-N 3.33Å
137Q98.4Very high98.7Very high32 Ų3234.2 Ų34.215%0.1520%0.203CC..G310 helixtrans51.918.1-171.5-54.1-58.2-75.900114.7L96 G107 G135 Y139L96-Q137 WeakPolarHBondContact CD2-O 3.35Å; G107-Q137 VanDerWaalsContact O-CB 3.26Å; G107-Q137 WeakPolarHBondContact O-CB 3.23Å; G107-Q137 VanDerWaalsContact O-CG 3.31Å; G107-Q137 WeakPolarHBondContact O-CG 3.45Å; G135-Q137 PolarHBondContact O-N 3Å; Q137-Y139 HydrophobicContact CB-CD2 3.97Å; Q137-Y139 HydrophobicContact CB-CE2 4.02Å
138G98.4Very high98.7Very high25 Ų2532.7 Ų32.726%0.25820%0.197SC..G310 helixtrans912.2-177.600000115.4G135 D136G135-G138 PolarHBondContact O-N 3.06Å; D136-G138 PolarHBondContact O-N 2.93Å
139Y98.8Very high98.7Very high4 Ų432.7 Ų32.72%0.01620%0.197CC..  trans-86.2139.5179.3-64.1-86.5000112.5R77 V78 I82 F87 L96 G135 D136 Q137 P169R77-Y139 HydrophobicContact CB-CD2 4.13Å; R77-Y139 HydrophobicContact CB-CE2 4.26Å; R77-Y139 HydrophobicContact CB-CG 4.3Å; V78-Y139 HydrophobicContact CB-CE1 4.21Å; V78-Y139 HydrophobicContact CG2-CD1 4.36Å; V78-Y139 HydrophobicContact CG2-CE1 3.6Å; I82-Y139 HydrophobicContact CD1-CE1 4.09Å; F87-Y139 HydrophobicContact CE1-CD1 4.1Å; F87-Y139 HydrophobicContact CE1-CE1 4.09Å; F87-Y139 HydrophobicContact CZ-CD1 4.02Å; F87-Y139 HydrophobicContact CZ-CE1 4.43Å; L96-Y139 HydrophobicContact CD1-CE1 3.88Å; L96-Y139 HydrophobicContact CD1-CE2 4.27Å; L96-Y139 VanDerWaalsContact CD1-OH 3.29Å; L96-Y139 WeakPolarHBondContact CD1-OH 3.35Å; L96-Y139 HydrophobicContact CD2-CD1 4.16Å; L96-Y139 HydrophobicContact CD2-CD2 3.91Å; L96-Y139 HydrophobicContact CD2-CE1 3.95Å; L96-Y139 HydrophobicContact CD2-CE2 3.68Å; L96-Y139 HydrophobicContact CD2-CG 4.14Å; G135-Y139 WeakPolarHBondContact CA-O 3.4Å; G135-Y139 PolarHBondContact N-O 3.16Å; D136-Y139 WeakPolarHBondContact O-CD2 3.24Å; D136-Y139 PolarHBondContact O-N 3.33Å; Q137-Y139 HydrophobicContact CB-CD2 3.97Å; Q137-Y139 HydrophobicContact CB-CE2 4.02Å; Y139-P169 HydrophobicContact CD1-CG 4Å; Y139-P169 HydrophobicContact CE1-CG 4.17Å
140P98.7Very high98.7Very high7 Ų732.2 Ų32.25%0.04519%0.192CC..SBendtrans-74.1150.6177.129.2-33.3000112.6R77 F94 T167 T168R77-P140 PolarHBondContact NH1-O 2.96Å; F94-P140 HydrophobicContact CD1-CB 4.39Å; F94-P140 HydrophobicContact CD1-CG 4.2Å; F94-P140 HydrophobicContact CE1-CB 3.54Å; F94-P140 HydrophobicContact CE1-CG 3.69Å; F94-P140 HydrophobicContact CE2-CG 4.17Å; F94-P140 HydrophobicContact CZ-CB 3.68Å; F94-P140 HydrophobicContact CZ-CG 3.67Å; P140-T167 WeakPolarHBondContact CG-O 3.47Å; P140-T168 VanDerWaalsContact O-CB 3.22Å; P140-T168 WeakPolarHBondContact O-CB 3.31Å; P140-T168 PolarHBondContact O-OG1 3.03Å
141G98.6Very high98.7Very high0 Ų030.4 Ų30.40%018%0.184CC..SBendtrans81.6136.2173.800000112.6R77 D134 L143R77-G141 PolarHBondContact NH1-O 2.93Å; R77-G141 PolarHBondContact NH2-O 3.13Å; D134-G141 WeakPolarHBondContact OD1-CA 3.49Å; D134-G141 PolarHBondContact OD1-N 2.84Å; G141-L143 PolarHBondContact O-N 3.45Å
142E98.9Very high98.7Very high67 Ų6734.2 Ų34.231%0.31320%0.197SC..  trans-60.3132159.2-178.6-174.2105.300108.2T131 S132 Q144 S164 T165T131-E142 HydrophobicContact CG2-CG 3.64Å; S132-E142 CarbonylContact O-C 3.57Å; S132-E142 WeakPolarHBondContact O-CA 3.43Å; E142-Q144 PolarHBondContact OE1-NE2 3.26Å; E142-Q144 VanDerWaalsContact OE1-NE2 3.08Å; E142-S164 VanDerWaalsContact O-CA 3.3Å; E142-S164 WeakPolarHBondContact O-CA 3.29Å; E142-S164 PolarHBondContact O-OG 2.64Å; E142-T165 HydrophobicContact CB-CG2 4.06Å; E142-T165 PolarHBondContact N-OG1 2.83Å; E142-T165 PolarHBondContact O-N 3.07Å; E142-T165 PolarHBondContact O-OG1 3.06Å
143L98.9Very high98.6Very high0 Ų035.8 Ų35.80%021%0.212CC..EExtended strand (participates in β ladder)trans-116.4119174.9-17180.7000109.7R77 F112 T131 S132 G141 V145 A162 R163 T168 I170 L327R77-L143 HydrophobicContact CG-CD2 3.86Å; F112-L143 HydrophobicContact CE2-CD2 4.28Å; F112-L143 HydrophobicContact CZ-CD2 3.96Å; T131-L143 WeakPolarHBondContact CA-O 3.2Å; S132-L143 PolarHBondContact N-O 3.37Å; S132-L143 PolarHBondContact O-N 3.09Å; G141-L143 PolarHBondContact O-N 3.45Å; L143-V145 HydrophobicContact CD2-CB 4.34Å; L143-A162 HydrophobicContact CD1-CB 3.94Å; L143-A162 HydrophobicContact CD2-CB 4.31Å; L143-A162 HydrophobicContact CG-CB 4.18Å; L143-R163 WeakPolarHBondContact CA-O 3.3Å; L143-R163 WeakPolarHBondContact CD1-O 3.43Å; L143-T168 HydrophobicContact CD1-CG2 4.38Å; L143-I170 HydrophobicContact CD1-CD1 4.01Å; L143-I170 HydrophobicContact CD2-CD1 3.87Å; L143-L327 HydrophobicContact CD1-CD2 3.67Å
144Q98.9Very high98.6Very high105 Ų10535.9 Ų35.949%0.49121%0.207SC..EExtended strand (participates in β ladder)trans-92.3122.8167.8-65.1170.516.200107.4T131 E142 A162 R163T131-Q144 HydrophobicContact CG2-CG 4.34Å; E142-Q144 PolarHBondContact OE1-NE2 3.26Å; E142-Q144 VanDerWaalsContact OE1-NE2 3.08Å; Q144-A162 CarbonylContact O-C 3.53Å; Q144-A162 WeakPolarHBondContact O-CA 3.27Å; Q144-A162 WeakPolarHBondContact O-CB 3.16Å; Q144-R163 PolarHBondContact N-O 3.14Å; Q144-R163 PolarHBondContact O-N 2.96Å
145V98.9Very high98.6Very high5 Ų533.4 Ų33.43%0.0320%0.195CC..EExtended strand (participates in β ladder)trans-132141.4-174.254.90000110.3F112 W117 S129 H130 L143 I147 R161 A162 L172F112-V145 HydrophobicContact CE2-CB 4.46Å; F112-V145 HydrophobicContact CE2-CG1 3.88Å; F112-V145 HydrophobicContact CE2-CG2 4.35Å; F112-V145 HydrophobicContact CZ-CG1 4.2Å; W117-V145 HydrophobicContact CH2-CB 4.31Å; W117-V145 HydrophobicContact CH2-CG1 3.48Å; W117-V145 VanDerWaalsContact CH2-CG1 3.48Å; W117-V145 HydrophobicContact CH2-CG2 3.89Å; W117-V145 HydrophobicContact CZ2-CG1 4.5Å; W117-V145 HydrophobicContact CZ3-CB 4.46Å; W117-V145 HydrophobicContact CZ3-CG1 3.76Å; W117-V145 HydrophobicContact CZ3-CG2 4.16Å; S129-V145 WeakPolarHBondContact CA-O 3.31Å; H130-V145 HydrophobicContact CB-CG1 4.04Å; H130-V145 PolarHBondContact N-O 3.48Å; H130-V145 VanDerWaalsContact O-CG1 3.29Å; H130-V145 WeakPolarHBondContact O-CG1 3.15Å; H130-V145 PolarHBondContact O-N 2.96Å; L143-V145 HydrophobicContact CD2-CB 4.34Å; V145-I147 HydrophobicContact CG2-CD1 4.05Å; V145-R161 CarbonylContact C-O 3.45Å; V145-R161 WeakPolarHBondContact CA-O 3.26Å; V145-A162 HydrophobicContact CB-CB 4.15Å; V145-A162 HydrophobicContact CG2-CB 4.3Å; V145-L172 HydrophobicContact CG2-CD1 3.53Å
146S98.9Very high98.6Very high21 Ų2131.3 Ų31.315%0.14717%0.173CC..EExtended strand (participates in β ladder)trans-136.6145172.263.90000111.9L128 R161L128-S146 CarbonylContact O-C 3.53Å; L128-S146 WeakPolarHBondContact O-CA 3.38Å; S146-R161 PolarHBondContact N-O 2.93Å; S146-R161 PolarHBondContact O-N 2.82Å
147I98.7Very high98.6Very high0 Ų030.2 Ų30.20%017%0.168CC..EExtended strand (participates in β ladder)trans-125.9124.6172.2-58.288.3000108.1V74 W117 L128 V145 Y149 D159 Y160V74-I147 HydrophobicContact CG1-CD1 4.02Å; V74-I147 HydrophobicContact CG1-CG1 4.35Å; V74-I147 HydrophobicContact CG2-CD1 4.39Å; V74-I147 HydrophobicContact CG2-CG1 4.24Å; W117-I147 HydrophobicContact CE3-CD1 4.01Å; W117-I147 HydrophobicContact CH2-CD1 3.22Å; W117-I147 HydrophobicContact CZ2-CD1 4.09Å; W117-I147 HydrophobicContact CZ3-CD1 3.17Å; L128-I147 PolarHBondContact N-O 3.15Å; L128-I147 PolarHBondContact O-N 2.95Å; V145-I147 HydrophobicContact CG2-CD1 4.05Å; I147-Y149 HydrophobicContact CG2-CD2 4.26Å; I147-Y149 HydrophobicContact CG2-CE1 4.25Å; I147-Y149 HydrophobicContact CG2-CE2 3.84Å; I147-D159 CarbonylContact C-O 3.57Å; I147-D159 VanDerWaalsContact CA-O 3.26Å; I147-D159 WeakPolarHBondContact CA-O 3.49Å; I147-Y160 HydrophobicContact CB-CD1 4.39Å; I147-Y160 HydrophobicContact CD1-CD1 4.5Å; I147-Y160 HydrophobicContact CG1-CD1 3.42Å; I147-Y160 VanDerWaalsContact CG1-CD1 3.42Å; I147-Y160 HydrophobicContact CG1-CE1 3.8Å; I147-Y160 HydrophobicContact CG1-CG 4.34Å; I147-Y160 HydrophobicContact CG2-CD1 4.13Å; I147-Y160 HydrophobicContact CG2-CE1 4.01Å
148S98.8Very high98.6Very high20 Ų2028.7 Ų28.714%0.1416%0.161CC..EExtended strand (participates in β ladder)trans-101.5123.6170.9-170.80000109.9V126 A158 D159V126-S148 WeakPolarHBondContact O-CA 3.15Å; S148-A158 WeakPolarHBondContact O-CA 3.45Å; S148-D159 PolarHBondContact N-O 3.49Å; S148-D159 PolarHBondContact O-N 3.44Å
149Y98.9Very high98.6Very high0 Ų029 Ų290%016%0.156CC..EExtended strand (participates in β ladder)trans-103110.2168.2-71.2-65.2000109.1L23 V32 A37 I39 V74 G125 V126 L128 I147 L156 T157 A158 N174L23-Y149 WeakPolarHBondContact CD1-O 3.38Å; V32-Y149 HydrophobicContact CG1-CD2 3.84Å; V32-Y149 HydrophobicContact CG1-CE2 4.09Å; V32-Y149 HydrophobicContact CG2-CD2 4.15Å; V32-Y149 HydrophobicContact CG2-CG 4.35Å; A37-Y149 HydrophobicContact CB-CE2 4.26Å; I39-Y149 HydrophobicContact CD1-CD1 4.48Å; I39-Y149 HydrophobicContact CD1-CE1 3.88Å; I39-Y149 HydrophobicContact CG1-CE1 4.24Å; V74-Y149 WeakPolarHBondContact CG2-OH 3.32Å; G125-Y149 CarbonylContact C-O 3.55Å; G125-Y149 WeakPolarHBondContact CA-O 3.26Å; V126-Y149 PolarHBondContact N-O 2.75Å; V126-Y149 PolarHBondContact O-N 3.4Å; L128-Y149 HydrophobicContact CD1-CD2 3.65Å; L128-Y149 HydrophobicContact CD1-CE2 4.06Å; I147-Y149 HydrophobicContact CG2-CD2 4.26Å; I147-Y149 HydrophobicContact CG2-CE1 4.25Å; I147-Y149 HydrophobicContact CG2-CE2 3.84Å; Y149-L156 HydrophobicContact CD1-CD1 4.35Å; Y149-T157 WeakPolarHBondContact CA-O 3.46Å; Y149-A158 HydrophobicContact CD1-CB 3.88Å; Y149-A158 HydrophobicContact CE1-CB 3.55Å; Y149-N174 PolarHBondContact OH-ND2 3.35Å
150T98.9Very high98.6Very high38 Ų3828.8 Ų28.823%0.23316%0.156CC..EExtended strand (participates in β ladder)trans-120.9135.4177.755.90000110.6V122 G124 L156 T157V122-T150 HydrophobicContact CG2-CG2 4.09Å; G124-T150 WeakPolarHBondContact O-CA 3.39Å; T150-L156 WeakPolarHBondContact O-CA 3.3Å; T150-T157 PolarHBondContact N-O 2.84Å; T150-T157 PolarHBondContact O-N 2.76Å
151L98.8Very high98.7Very high3 Ų333.4 Ų33.42%0.01617%0.172CC..EExtended strand (participates in β ladder)trans-109122.8178.3177.765.1000109.5T2 L23 V28 G124 T155 L156T2-L151 WeakPolarHBondContact CB-O 3.35Å; T2-L151 HydrophobicContact CG2-CB 3.98Å; T2-L151 HydrophobicContact CG2-CD2 4.26Å; T2-L151 HydrophobicContact CG2-CG 4.33Å; T2-L151 PolarHBondContact OG1-O 3.19Å; L23-L151 HydrophobicContact CB-CB 4Å; L23-L151 HydrophobicContact CB-CD2 4.11Å; L23-L151 HydrophobicContact CD1-CB 4.31Å; V28-L151 HydrophobicContact CB-CD1 4.08Å; V28-L151 HydrophobicContact CB-CD2 4.32Å; V28-L151 HydrophobicContact CG1-CD1 4.04Å; V28-L151 HydrophobicContact CG1-CD2 4.4Å; G124-L151 PolarHBondContact O-N 2.85Å; L151-T155 WeakPolarHBondContact CA-O 3.32Å; L151-L156 HydrophobicContact CD1-CB 4.47Å
152Q98.1Very high98.7Very high156 Ų15633.5 Ų33.573%0.72917%0.173SC*.EExtended strand (participates in β ladder)trans-127108.4173.8-172.2178.92000109.6E154 T155Q152-E154 PolarHBondContact O-N 2.85Å; Q152-T155 PolarHBondContact N-O 3Å; Q152-T155 PolarHBondContact O-N 3.15Å
153G96.6Very high98.7Very high33 Ų3336.6 Ų36.634%0.3418%0.182SC..THydrogen-bonded Turntrans60.6-108.9-175.500000111S25S25-G153 WeakPolarHBondContact CB-O 3.21Å; S25-G153 PolarHBondContact OG-O 3.41Å
154E97.8Very high98.7Very high73 Ų7337.2 Ų37.234%0.34119%0.186SC..THydrogen-bonded Turntrans-100.8-0.9-178-73.3173.9159.800113.4Q27 Q152 F341Q27-E154 HydrophobicContact CB-CG 3.63Å; Q27-E154 HydrophobicContact CG-CG 3.82Å; Q152-E154 PolarHBondContact O-N 2.85Å; E154-F341 WeakPolarHBondContact CB-O 3.38Å; E154-F341 WeakPolarHBondContact CG-O 3.34Å; E154-F341 WeakPolarHBondContact O-CD2 3.28Å; E154-F341 PolarHBondContact O-N 2.98Å
155T98.8Very high98.7Very high30 Ų3036 Ų3618%0.18419%0.186CC..EExtended strand (participates in β ladder)trans-111.7115.3-171.1-56.20000111.3L151 Q152 R338 F339 T340L151-T155 WeakPolarHBondContact CA-O 3.32Å; Q152-T155 PolarHBondContact N-O 3Å; Q152-T155 PolarHBondContact O-N 3.15Å; T155-R338 HydrophobicContact CG2-CB 3.88Å; T155-R338 HydrophobicContact CG2-CG 4.49Å; T155-F339 CarbonylContact C-O 3.6Å; T155-F339 WeakPolarHBondContact CA-O 3.45Å; T155-T340 WeakPolarHBondContact CG2-OG1 3.39Å; T155-T340 PolarHBondContact OG1-OG1 3.32Å
156L98.9Very high98.6Very high1 Ų140.3 Ų40.31%0.00521%0.205CC..EExtended strand (participates in β ladder)trans-86.8119.3165.7177.967000108.7L23 V30 I39 Y149 T150 L151 R338 F339 F341L23-L156 HydrophobicContact CD1-CD1 4.26Å; V30-L156 HydrophobicContact CG1-CD1 4.39Å; V30-L156 HydrophobicContact CG1-CD2 4.01Å; V30-L156 HydrophobicContact CG2-CD1 4.24Å; V30-L156 HydrophobicContact CG2-CD2 4.14Å; I39-L156 HydrophobicContact CD1-CD2 3.89Å; Y149-L156 HydrophobicContact CD1-CD1 4.35Å; T150-L156 WeakPolarHBondContact O-CA 3.3Å; L151-L156 HydrophobicContact CD1-CB 4.47Å; L156-R338 WeakPolarHBondContact O-CA 3.35Å; L156-F339 HydrophobicContact CB-CB 4.48Å; L156-F339 HydrophobicContact CD2-CD2 4.5Å; L156-F339 PolarHBondContact N-O 3.12Å; L156-F339 PolarHBondContact O-N 3.38Å; L156-F341 HydrophobicContact CB-CE2 4.11Å
157T98.9Very high98.6Very high14 Ų1439.8 Ų39.89%0.08620%0.2CC..EExtended strand (participates in β ladder)trans-101.8131.3174.1-58.50000109.5Y149 T150 V336 R338Y149-T157 WeakPolarHBondContact CA-O 3.46Å; T150-T157 PolarHBondContact N-O 2.84Å; T150-T157 PolarHBondContact O-N 2.76Å; T157-V336 HydrophobicContact CG2-CG1 3.69Å; T157-R338 HydrophobicContact CG2-CG 4.29Å; T157-R338 PolarHBondContact OG1-NH1 3.31Å
158A98.9Very high98.7Very high0 Ų039.8 Ų39.80%020%0.2CC..EExtended strand (participates in β ladder)trans-108.8110.8167.900000108.8S148 Y149 Y160 V336 T337S148-A158 WeakPolarHBondContact O-CA 3.45Å; Y149-A158 HydrophobicContact CD1-CB 3.88Å; Y149-A158 HydrophobicContact CE1-CB 3.55Å; A158-Y160 HydrophobicContact CB-CE2 3.73Å; A158-V336 WeakPolarHBondContact O-CA 3.38Å; A158-T337 PolarHBondContact N-O 2.88Å; A158-T337 PolarHBondContact O-N 2.8Å
159D98.9Very high98.7Very high31 Ų3138.8 Ų38.817%0.16619%0.194CC..EExtended strand (participates in β ladder)trans-106.5114.7177-173.7-79.9000109.2I147 S148 R161 H334 H335 V336I147-D159 CarbonylContact C-O 3.57Å; I147-D159 VanDerWaalsContact CA-O 3.26Å; I147-D159 WeakPolarHBondContact CA-O 3.49Å; S148-D159 PolarHBondContact N-O 3.49Å; S148-D159 PolarHBondContact O-N 3.44Å; D159-R161 WeakPolarHBondContact OD1-CG 3.49Å; D159-R161 IonicContact OD1-CZ 2.95Å; D159-R161 IonicContact OD1-NE 3.93Å; D159-R161 PolarHBondContact OD1-NE 3.49Å; D159-R161 IonicContact OD1-NH2 3.87Å; D159-H334 IonicContact OD1-CD2 2.67Å; D159-H334 IonicContact OD1-NE2 3.94Å; D159-H334 IonicContact OD2-CD2 3.67Å; D159-H334 IonicContact OD2-CE1 3.72Å; D159-H334 IonicContact OD2-NE2 3.77Å; D159-H334 PolarHBondContact OD2-NE2 3Å; D159-H335 CarbonylContact C-O 3.49Å; D159-H335 WeakPolarHBondContact CA-O 3.4Å; D159-V336 HydrophobicContact CB-CG2 4.46Å; D159-V336 VanDerWaalsContact OD2-CG2 3.3Å; D159-V336 WeakPolarHBondContact OD2-CG2 3.34Å
160Y98.9Very high98.7Very high1 Ų139.1 Ų39.10%0.00420%0.195CC..EExtended strand (participates in β ladder)trans-101.6130.1-178.4-54.7-96.3000109.5V74 I147 A158 L172 N174 H334 H335V74-Y160 HydrophobicContact CG1-CE1 4.45Å; V74-Y160 HydrophobicContact CG2-CE1 4.4Å; I147-Y160 HydrophobicContact CB-CD1 4.39Å; I147-Y160 HydrophobicContact CD1-CD1 4.5Å; I147-Y160 HydrophobicContact CG1-CD1 3.42Å; I147-Y160 VanDerWaalsContact CG1-CD1 3.42Å; I147-Y160 HydrophobicContact CG1-CE1 3.8Å; I147-Y160 HydrophobicContact CG1-CG 4.34Å; I147-Y160 HydrophobicContact CG2-CD1 4.13Å; I147-Y160 HydrophobicContact CG2-CE1 4.01Å; A158-Y160 HydrophobicContact CB-CE2 3.73Å; Y160-L172 HydrophobicContact CD1-CB 3.92Å; Y160-L172 HydrophobicContact CD1-CD1 4.43Å; Y160-L172 HydrophobicContact CE1-CB 4.48Å; Y160-L172 HydrophobicContact CG-CB 4.47Å; Y160-N174 WeakPolarHBondContact OH-CB 3.45Å; Y160-N174 PolarHBondContact OH-N 3.1Å; Y160-H334 WeakPolarHBondContact O-CA 3.17Å; Y160-H335 HydrophobicContact CD2-CB 4.38Å; Y160-H335 PolarHBondContact N-O 2.9Å; Y160-H335 PolarHBondContact O-N 3.08Å
161R98.9Very high98.7Very high103 Ų10337.5 Ų37.539%0.38919%0.185SC..EExtended strand (participates in β ladder)trans-133.1143.8173.1-60.4-179.4-175.7-141.1-1.9111.2V145 S146 D159 E332 Y333V145-R161 CarbonylContact C-O 3.45Å; V145-R161 WeakPolarHBondContact CA-O 3.26Å; S146-R161 PolarHBondContact N-O 2.93Å; S146-R161 PolarHBondContact O-N 2.82Å; D159-R161 WeakPolarHBondContact OD1-CG 3.49Å; D159-R161 IonicContact OD1-CZ 2.95Å; D159-R161 IonicContact OD1-NE 3.93Å; D159-R161 PolarHBondContact OD1-NE 3.49Å; D159-R161 IonicContact OD1-NH2 3.87Å; R161-E332 IonicContact NH1-OE2 2.73Å; R161-Y333 CarbonylContact C-O 3.54Å; R161-Y333 WeakPolarHBondContact CA-O 3.47Å
162A98.9Very high98.7Very high3 Ų337.4 Ų37.43%0.02518%0.184CC..EExtended strand (participates in β ladder)trans-152.6154.5171.200000113.5L143 Q144 V145 I170 L327 Y333L143-A162 HydrophobicContact CD1-CB 3.94Å; L143-A162 HydrophobicContact CD2-CB 4.31Å; L143-A162 HydrophobicContact CG-CB 4.18Å; Q144-A162 CarbonylContact O-C 3.53Å; Q144-A162 WeakPolarHBondContact O-CA 3.27Å; Q144-A162 WeakPolarHBondContact O-CB 3.16Å; V145-A162 HydrophobicContact CB-CB 4.15Å; V145-A162 HydrophobicContact CG2-CB 4.3Å; A162-I170 HydrophobicContact CB-CD1 3.47Å; A162-I170 VanDerWaalsContact CB-CD1 3.47Å; A162-L327 HydrophobicContact CB-CD2 4.35Å; A162-Y333 HydrophobicContact CB-CD1 4.34Å; A162-Y333 PolarHBondContact N-O 3.08Å; A162-Y333 PolarHBondContact O-N 3.49Å
163R98.8Very high98.7Very high132 Ų13230 Ų3050%0.49815%0.15SC..EExtended strand (participates in β ladder)trans-135.7143.3174-67.3176.4178.5-117.5-0.3109.1L143 Q144 E332L143-R163 WeakPolarHBondContact CA-O 3.3Å; L143-R163 WeakPolarHBondContact CD1-O 3.43Å; Q144-R163 PolarHBondContact N-O 3.14Å; Q144-R163 PolarHBondContact O-N 2.96Å; R163-E332 HydrophobicContact CG-CG 4.47Å; R163-E332 IonicContact CZ-OE1 3.19Å; R163-E332 VanDerWaalsContact CZ-OE1 3.23Å; R163-E332 IonicContact NE-OE1 2.72Å; R163-E332 PolarHBondContact NE-OE1 3.5Å; R163-E332 IonicContact NH2-OE1 3.23Å; R163-E332 PolarHBondContact NH2-OE1 2.86Å
164S98.8Very high98.8Very high12 Ų1228.6 Ų28.68%0.08414%0.135CC..EExtended strand (participates in β ladder)trans-124.6151.9178.7-163.60000113.1E142 K166E142-S164 VanDerWaalsContact O-CA 3.3Å; E142-S164 WeakPolarHBondContact O-CA 3.29Å; E142-S164 PolarHBondContact O-OG 2.64Å; S164-K166 VanDerWaalsContact CB-O 3.29Å; S164-K166 WeakPolarHBondContact CB-O 3.34Å; S164-K166 PolarHBondContact OG-N 2.97Å; S164-K166 PolarHBondContact OG-O 3.05Å
165T98.8Very high98.9Very high81 Ų8125.5 Ų25.550%0.49712%0.12SC..SBendtrans-83.7-16.4174.254.50000113.4E142E142-T165 HydrophobicContact CB-CG2 4.06Å; E142-T165 PolarHBondContact N-OG1 2.83Å; E142-T165 PolarHBondContact O-N 3.07Å; E142-T165 PolarHBondContact O-OG1 3.06Å
166K98.8Very high98.9Very high95 Ų9524.1 Ų24.141%0.41311%0.112SC..SBendtrans-137.8163174.6-62179.5-174.8164.30109.9D134 S164 T168D134-K166 VanDerWaalsContact CG-NZ 3.27Å; D134-K166 IonicContact OD1-NZ 2.63Å; D134-K166 PolarHBondContact OD1-NZ 3.02Å; D134-K166 IonicContact OD2-NZ 3.51Å; D134-K166 PolarHBondContact OD2-NZ 2.95Å; S164-K166 VanDerWaalsContact CB-O 3.29Å; S164-K166 WeakPolarHBondContact CB-O 3.34Å; S164-K166 PolarHBondContact OG-N 2.97Å; S164-K166 PolarHBondContact OG-O 3.05Å; K166-T168 PolarHBondContact O-N 3.05Å
167T98.9Very high98.9Very high9 Ų924.3 Ų24.36%0.05511%0.113CC..  trans-63123.8171.4-55.30000109.7V89 E90 P140 L326 L327 R328V89-T167 HydrophobicContact CG1-CG2 3.63Å; E90-T167 VanDerWaalsContact OE1-CB 3.29Å; E90-T167 WeakPolarHBondContact OE1-CB 3.34Å; E90-T167 PolarHBondContact OE1-OG1 3.03Å; P140-T167 WeakPolarHBondContact CG-O 3.47Å; T167-L326 HydrophobicContact CG2-CB 4.16Å; T167-L326 HydrophobicContact CG2-CD1 4.25Å; T167-L327 VanDerWaalsContact CA-O 3.28Å; T167-L327 WeakPolarHBondContact CA-O 3.42Å; T167-R328 HydrophobicContact CG2-CG 4.01Å
168T98.9Very high98.9Very high0 Ų023.9 Ų23.90%011%0.109CC..EExtended strand (participates in β ladder)trans-143146.2-178.4-176.70000110.8P140 L143 K166 L326 L327P140-T168 VanDerWaalsContact O-CB 3.22Å; P140-T168 WeakPolarHBondContact O-CB 3.31Å; P140-T168 PolarHBondContact O-OG1 3.03Å; L143-T168 HydrophobicContact CD1-CG2 4.38Å; K166-T168 PolarHBondContact O-N 3.05Å; T168-L326 WeakPolarHBondContact O-CA 3.4Å; T168-L327 HydrophobicContact CG2-CB 4.46Å; T168-L327 PolarHBondContact N-O 3.17Å; T168-L327 PolarHBondContact O-N 3.49Å
169P98.8Very high98.9Very high0 Ų023.9 Ų23.90%011%0.109CC..EExtended strand (participates in β ladder)trans-64.314416429.9-35.1000110.1V78 F87 Y139 V317 C325 L326V78-P169 HydrophobicContact CG2-CB 3.88Å; V78-P169 HydrophobicContact CG2-CG 4.07Å; F87-P169 HydrophobicContact CD2-CG 4.33Å; F87-P169 HydrophobicContact CE1-CG 4.32Å; F87-P169 HydrophobicContact CE2-CG 3.82Å; F87-P169 HydrophobicContact CZ-CG 3.81Å; Y139-P169 HydrophobicContact CD1-CG 4Å; Y139-P169 HydrophobicContact CE1-CG 4.17Å; P169-V317 HydrophobicContact CB-CB 4.33Å; P169-V317 HydrophobicContact CB-CG2 3.99Å; P169-V317 HydrophobicContact CG-CG2 4.3Å; P169-C325 CarbonylContact C-O 3.5Å; P169-C325 VanDerWaalsContact CA-O 3.27Å; P169-C325 WeakPolarHBondContact CA-O 3.07Å; P169-L326 HydrophobicContact CB-CD2 4.26Å
170I98.8Very high98.9Very high6 Ų622.4 Ų22.43%0.03110%0.102CC..  trans-142.8138.3174.1-170.4167.5000110.2L143 A162 L172 C325 L327 Y333L143-I170 HydrophobicContact CD1-CD1 4.01Å; L143-I170 HydrophobicContact CD2-CD1 3.87Å; A162-I170 HydrophobicContact CB-CD1 3.47Å; A162-I170 VanDerWaalsContact CB-CD1 3.47Å; I170-L172 HydrophobicContact CD1-CD1 4.24Å; I170-L172 HydrophobicContact CD1-CG 4.3Å; I170-L172 HydrophobicContact CG1-CD2 4.32Å; I170-L172 HydrophobicContact CG1-CG 4.07Å; I170-C325 PolarHBondContact N-O 2.85Å; I170-L327 HydrophobicContact CB-CB 4.43Å; I170-L327 HydrophobicContact CD1-CD2 4.1Å; I170-L327 HydrophobicContact CG2-CB 3.67Å; I170-L327 HydrophobicContact CG2-CD2 4.48Å; I170-Y333 HydrophobicContact CB-CD2 4.41Å; I170-Y333 HydrophobicContact CD1-CD1 4.09Å; I170-Y333 HydrophobicContact CD1-CD2 4.05Å; I170-Y333 HydrophobicContact CD1-CE2 4.44Å; I170-Y333 HydrophobicContact CD1-CG 3.83Å; I170-Y333 HydrophobicContact CG1-CD2 4.16Å; I170-Y333 HydrophobicContact CG1-CE2 4.16Å; I170-Y333 HydrophobicContact CG1-CG 4.42Å; I170-Y333 HydrophobicContact CG2-CD2 3.4Å; I170-Y333 VanDerWaalsContact CG2-CD2 3.4Å; I170-Y333 HydrophobicContact CG2-CE2 3.78Å; I170-Y333 HydrophobicContact CG2-CG 4.18Å
171N98.9Very high98.8Very high4 Ų423.2 Ų23.22%0.02111%0.109CC..BIsolated β-bridgetrans-158.8109.9172.4-173.716.1000107.8R77 V78 A79 N312R77-N171 PolarHBondContact O-N 2.82Å; R77-N171 VanDerWaalsContact O-N 3.08Å; V78-N171 CarbonylContact C-O 3.58Å; V78-N171 WeakPolarHBondContact CA-O 3.23Å; V78-N171 HydrophobicContact CG1-CB 4.02Å; A79-N171 HydrophobicContact CB-CB 4.45Å; A79-N171 WeakPolarHBondContact CB-O 3.48Å; A79-N171 PolarHBondContact N-O 3.14Å; A79-N171 PolarHBondContact O-ND2 3.37Å; N171-N312 PolarHBondContact ND2-O 3.5Å; N171-N312 PolarHBondContact OD1-N 2.82Å
172L98.9Very high98.8Very high1 Ų118.3 Ų18.31%0.0059%0.09CC..  trans-113137.7-175.3-55.5-179.2000110.4V75 F112 V145 Y160 I170 Q277 Y333V75-L172 WeakPolarHBondContact O-CA 3.28Å; F112-L172 HydrophobicContact CD2-CD2 3.97Å; F112-L172 HydrophobicContact CE2-CD2 3.74Å; V145-L172 HydrophobicContact CG2-CD1 3.53Å; Y160-L172 HydrophobicContact CD1-CB 3.92Å; Y160-L172 HydrophobicContact CD1-CD1 4.43Å; Y160-L172 HydrophobicContact CE1-CB 4.48Å; Y160-L172 HydrophobicContact CG-CB 4.47Å; I170-L172 HydrophobicContact CD1-CD1 4.24Å; I170-L172 HydrophobicContact CD1-CG 4.3Å; I170-L172 HydrophobicContact CG1-CD2 4.32Å; I170-L172 HydrophobicContact CG1-CG 4.07Å; L172-Q277 PolarHBondContact O-OE1 2.84Å; L172-Y333 HydrophobicContact CB-CE1 4.22Å; L172-Y333 HydrophobicContact CD1-CD1 4.35Å; L172-Y333 HydrophobicContact CD1-CE1 3.87Å; L172-Y333 HydrophobicContact CG-CE1 4.06Å; L172-Y333 PolarHBondContact N-OH 3.39Å; L172-Y333 VanDerWaalsContact N-OH 3.15Å
173T98.9Very high98.8Very high1 Ų119.1 Ų19.11%0.0069%0.093CC..EExtended strand (participates in β ladder)trans-148.7174.8176.3-1610000111.2V74 V75 A79 E309 T310V74-T173 WeakPolarHBondContact CA-O 3Å; V75-T173 HydrophobicContact CB-CG2 4.03Å; V75-T173 PolarHBondContact N-O 2.89Å; V75-T173 PolarHBondContact O-N 2.81Å; A79-T173 HydrophobicContact CB-CG2 3.65Å; T173-E309 HydrophobicContact CG2-CB 3.86Å; T173-E309 HydrophobicContact CG2-CG 4.34Å; T173-E309 WeakPolarHBondContact OG1-CA 3.5Å; T173-E309 WeakPolarHBondContact OG1-CB 3.46Å; T173-T310 VanDerWaalsContact CB-O 3.29Å; T173-T310 WeakPolarHBondContact CB-O 3.43Å; T173-T310 PolarHBondContact OG1-N 2.9Å; T173-T310 PolarHBondContact OG1-O 3.37Å
174N98.9Very high98.7Very high4 Ų414.8 Ų14.82%0.0219%0.09CC..EExtended strand (participates in β ladder)trans-116.2131.6170.4-179.1-84.1000109.8G72 A73 Y149 Y160 S176G72-N174 PolarHBondContact O-ND2 2.88Å; A73-N174 WeakPolarHBondContact O-CA 3.34Å; Y149-N174 PolarHBondContact OH-ND2 3.35Å; Y160-N174 WeakPolarHBondContact OH-CB 3.45Å; Y160-N174 PolarHBondContact OH-N 3.1Å; N174-S176 PolarHBondContact O-N 2.88Å; N174-S176 VanDerWaalsContact OD1-CB 3.28Å; N174-S176 WeakPolarHBondContact OD1-CB 3.29Å; N174-S176 PolarHBondContact OD1-N 3.19Å; N174-S176 PolarHBondContact OD1-OG 3.19Å
175H98.8Very high98.6Very high7 Ų717 Ų173%0.03210%0.102CC..  trans-101.744.7-172.6-158.7-45.8000111.9Y70 G72 A73 V75 H106 Y177 C307 E309Y70-H175 WeakPolarHBondContact O-CB 3.41Å; G72-H175 PolarHBondContact N-O 3.23Å; A73-H175 PolarHBondContact O-N 3.37Å; V75-H175 HydrophobicContact CG2-CB 3.87Å; H106-H175 AromaticContact CE1-CD2 3.91Å; H106-H175 AromaticContact NE2-CD2 3.83Å; H106-H175 AromaticContact NE2-NE2 3.84Å; H175-Y177 AromaticContact CE1-CE2 3.31Å; H175-Y177 WeakPolarHBondContact CE1-CE2 3.26Å; H175-Y177 AromaticContact CE1-CZ 3.35Å; H175-Y177 PolarHBondContact CE1-OH 2.78Å; H175-Y177 AromaticContact ND1-CD2 3.77Å; H175-Y177 AromaticContact ND1-CE2 3.07Å; H175-Y177 WeakPolarHBondContact ND1-CE2 3.22Å; H175-Y177 AromaticContact ND1-CZ 3.66Å; H175-Y177 VanDerWaalsContact O-CD2 3.22Å; H175-Y177 WeakPolarHBondContact O-CD2 3.38Å; H175-Y177 PolarHBondContact O-N 3.49Å; H175-C307 PolarHBondContact CE1-SG 2.67Å; H175-C307 PolarHBondContact ND1-SG 2.94Å; H175-E309 VanDerWaalsContact CD2-CD 3.4Å; H175-E309 IonicContact CD2-OE1 3.65Å; H175-E309 IonicContact CD2-OE2 3.47Å; H175-E309 PolarHBondContact CD2-OE2 2.99Å; H175-E309 IonicContact CE1-OE1 3.67Å; H175-E309 IonicContact CG-OE2 3.08Å; H175-E309 IonicContact NE2-OE1 3.88Å; H175-E309 PolarHBondContact NE2-OE1 2.94Å; H175-E309 IonicContact NE2-OE2 3.95Å
176S98.9Very high98.6Very high1 Ų116.6 Ų16.61%0.00711%0.108CC..  trans-66.9131.1173.9-73.20000112.1N174 F178N174-S176 PolarHBondContact O-N 2.88Å; N174-S176 VanDerWaalsContact OD1-CB 3.28Å; N174-S176 WeakPolarHBondContact OD1-CB 3.29Å; N174-S176 PolarHBondContact OD1-N 3.19Å; N174-S176 PolarHBondContact OD1-OG 3.19Å; S176-F178 WeakPolarHBondContact O-CD2 3.43Å; S176-F178 WeakPolarHBondContact O-CE2 3.41Å
177Y98.9Very high98.5Very high6 Ų614.5 Ų14.52%0.02410%0.101CC..  trans-97.4107.5175.2-75.2-107.9000109V55 L56 R69 L71 H175 Y283 A285 L288 A305 F306 C307V55-Y177 CarbonylContact C-O 3.56Å; V55-Y177 WeakPolarHBondContact CA-O 3.18Å; L56-Y177 HydrophobicContact CD1-CD1 4.31Å; L56-Y177 HydrophobicContact CD1-CG 4.36Å; L56-Y177 PolarHBondContact N-O 3.2Å; R69-Y177 VanDerWaalsContact O-CE2 3.24Å; R69-Y177 WeakPolarHBondContact O-CE2 3.45Å; R69-Y177 PolarHBondContact O-OH 2.97Å; L71-Y177 HydrophobicContact CD2-CD1 4.35Å; L71-Y177 HydrophobicContact CD2-CD2 3.34Å; L71-Y177 HydrophobicContact CD2-CE1 4.38Å; L71-Y177 HydrophobicContact CD2-CE2 3.37Å; L71-Y177 HydrophobicContact CD2-CG 3.86Å; H175-Y177 AromaticContact CE1-CE2 3.31Å; H175-Y177 WeakPolarHBondContact CE1-CE2 3.26Å; H175-Y177 AromaticContact CE1-CZ 3.35Å; H175-Y177 PolarHBondContact CE1-OH 2.78Å; H175-Y177 AromaticContact ND1-CD2 3.77Å; H175-Y177 AromaticContact ND1-CE2 3.07Å; H175-Y177 WeakPolarHBondContact ND1-CE2 3.22Å; H175-Y177 AromaticContact ND1-CZ 3.66Å; H175-Y177 VanDerWaalsContact O-CD2 3.22Å; H175-Y177 WeakPolarHBondContact O-CD2 3.38Å; H175-Y177 PolarHBondContact O-N 3.49Å; Y177-Y283 HydrophobicContact CE1-CD1 4.14Å; Y177-Y283 AromaticContact CE1-CE1 3.67Å; Y177-Y283 HydrophobicContact CE1-CE1 3.67Å; Y177-Y283 AromaticContact CZ-CE1 3.98Å; Y177-A285 HydrophobicContact CD1-CB 4.11Å; Y177-A285 HydrophobicContact CE1-CB 4.07Å; Y177-L288 HydrophobicContact CD1-CD1 4.37Å; Y177-L288 HydrophobicContact CE1-CD1 4.29Å; Y177-A305 HydrophobicContact CD1-CB 4.2Å; Y177-F306 CarbonylContact C-O 3.59Å; Y177-F306 WeakPolarHBondContact CA-O 3.32Å; Y177-C307 VanDerWaalsContact CD1-SG 3.52Å; Y177-C307 VanDerWaalsContact CG-SG 3.5Å
178F98.9Very high98.5Very high4 Ų414.1 Ų14.12%0.01810%0.098CC..BIsolated β-bridgetrans-93.5138.9-177.5-60.7-86.1000112.2I54 V55 S176 L271 A305 F306 F339 F341I54-F178 HydrophobicContact CD1-CD1 4.35Å; I54-F178 CarbonylContact O-C 3.52Å; I54-F178 VanDerWaalsContact O-CA 3.27Å; I54-F178 WeakPolarHBondContact O-CA 3.36Å; V55-F178 HydrophobicContact CG1-CD1 3.49Å; V55-F178 VanDerWaalsContact CG1-CD1 3.49Å; V55-F178 HydrophobicContact CG1-CE1 3.59Å; V55-F178 HydrophobicContact CG1-CG 4.27Å; V55-F178 HydrophobicContact CG1-CZ 4.43Å; S176-F178 WeakPolarHBondContact O-CD2 3.43Å; S176-F178 WeakPolarHBondContact O-CE2 3.41Å; F178-L271 HydrophobicContact CD1-CD2 4Å; F178-L271 HydrophobicContact CD2-CD2 4.16Å; F178-L271 HydrophobicContact CE1-CD2 4.17Å; F178-L271 HydrophobicContact CE2-CD2 4.32Å; F178-L271 HydrophobicContact CG-CD2 4Å; F178-L271 HydrophobicContact CZ-CD2 4.32Å; F178-A305 CarbonylContact O-C 3.54Å; F178-A305 WeakPolarHBondContact O-CA 3.35Å; F178-A305 VanDerWaalsContact O-CB 3.26Å; F178-A305 WeakPolarHBondContact O-CB 3.44Å; F178-F306 HydrophobicContact CB-CD2 4.22Å; F178-F306 HydrophobicContact CB-CE1 4.07Å; F178-F306 HydrophobicContact CB-CE2 3.69Å; F178-F306 HydrophobicContact CB-CZ 3.6Å; F178-F306 HydrophobicContact CD2-CE2 4.22Å; F178-F306 HydrophobicContact CG-CE2 4.26Å; F178-F306 PolarHBondContact N-O 3.15Å; F178-F306 WeakPolarHBondContact O-CD1 3.38Å; F178-F306 PolarHBondContact O-N 3.26Å; F178-F339 HydrophobicContact CE2-CE1 4.3Å; F178-F339 HydrophobicContact CZ-CD1 4.04Å; F178-F339 HydrophobicContact CZ-CE1 4.07Å; F178-F341 HydrophobicContact CE1-CE1 4.23Å; F178-F341 HydrophobicContact CE1-CZ 4.36Å
179N98.9Very high98.5Very high0 Ų018.8 Ų18.80%012%0.117CC..  trans-135.3103.2158.6-170.8-28.5000108.6I54 A181 G182 V185 D187 I188 H191 S304I54-N179 WeakPolarHBondContact CA-O 3.17Å; I54-N179 VanDerWaalsContact CB-O 3.32Å; I54-N179 WeakPolarHBondContact CB-O 3.37Å; I54-N179 PolarHBondContact O-N 2.92Å; N179-A181 PolarHBondContact O-N 2.56Å; N179-A181 VanDerWaalsContact O-N 3.13Å; N179-A181 WeakPolarHBondContact OD1-CB 3.24Å; N179-A181 PolarHBondContact OD1-N 2.6Å; N179-G182 CarbonylContact O-C 3.58Å; N179-G182 WeakPolarHBondContact O-CA 3.44Å; N179-G182 PolarHBondContact O-N 3.03Å; N179-V185 PolarHBondContact ND2-O 3.24Å; N179-D187 PolarHBondContact ND2-O 2.99Å; N179-I188 HydrophobicContact CB-CG2 4.47Å; N179-H191 PolarHBondContact OD1-CE1 3.25Å; N179-H191 PolarHBondContact OD1-NE2 3.04Å; N179-S304 WeakPolarHBondContact CB-O 3.37Å; N179-S304 PolarHBondContact ND2-O 2.99Å
180L98.8Very high98.5Very high1 Ų122.1 Ų22.11%0.00513%0.134CC..THydrogen-bonded Turntrans-64.9-14.8-178.2-50.3-175.9000113.9I54 G182 H191 V262 H264 S267 R269 L271 F306I54-L180 HydrophobicContact CD1-CD2 3.59Å; L180-G182 VanDerWaalsContact C-N 3.26Å; L180-H191 WeakPolarHBondContact CB-NE2 3.49Å; L180-H191 PolarHBondContact N-NE2 3.07Å; L180-V262 HydrophobicContact CD1-CB 4.05Å; L180-V262 HydrophobicContact CD1-CG1 3.88Å; L180-V262 VanDerWaalsContact CD1-O 3.27Å; L180-V262 WeakPolarHBondContact CD1-O 3.27Å; L180-H264 HydrophobicContact CB-CB 3.65Å; L180-H264 HydrophobicContact CD1-CB 4.43Å; L180-S267 PolarHBondContact O-OG 2.82Å; L180-R269 HydrophobicContact CB-CB 4.18Å; L180-R269 WeakPolarHBondContact O-CD 3.34Å; L180-R269 PolarHBondContact O-NH1 2.74Å; L180-L271 HydrophobicContact CD1-CB 4.21Å; L180-L271 HydrophobicContact CD2-CB 3.95Å; L180-F306 HydrophobicContact CG-CZ 4.31Å
181A98.4Very high98.5Very high18 Ų1821.8 Ų21.815%0.14913%0.133CC..THydrogen-bonded Turntrans-74.1-22.1170.700000112.2N179 V185 H264N179-A181 PolarHBondContact O-N 2.56Å; N179-A181 VanDerWaalsContact O-N 3.13Å; N179-A181 WeakPolarHBondContact OD1-CB 3.24Å; N179-A181 PolarHBondContact OD1-N 2.6Å; A181-V185 HydrophobicContact CB-CB 3.91Å; A181-V185 HydrophobicContact CB-CG1 3.91Å; A181-V185 HydrophobicContact CB-CG2 3.68Å; A181-H264 VanDerWaalsContact CA-CE1 3.43Å; A181-H264 WeakPolarHBondContact CA-CE1 3.42Å; A181-H264 VanDerWaalsContact CA-ND1 3.34Å; A181-H264 WeakPolarHBondContact CA-ND1 3.46Å; A181-H264 WeakPolarHBondContact CB-CE1 3.32Å
182G98.3Very high98.5Very high0 Ų024.7 Ų24.70%015%0.146CC..  trans126.1146.6-17500000110.2N179 L180 G184 V185N179-G182 CarbonylContact O-C 3.58Å; N179-G182 WeakPolarHBondContact O-CA 3.44Å; N179-G182 PolarHBondContact O-N 3.03Å; L180-G182 VanDerWaalsContact C-N 3.26Å; G182-G184 PolarHBondContact O-N 3.33Å; G182-V185 WeakPolarHBondContact O-CB 3.49Å; G182-V185 PolarHBondContact O-N 2.69Å
183Q98Very high98.5Very high20 Ų2024.6 Ų24.69%0.09315%0.146CC..THydrogen-bonded Turntrans-60.2-21.6-177.371.288.51400113.7D53 V55 L56 V185 K295 Y300D53-Q183 HydrophobicContact CB-CG 4.39Å; D53-Q183 WeakPolarHBondContact O-CB 3.45Å; D53-Q183 PolarHBondContact O-N 3.48Å; V55-Q183 WeakPolarHBondContact O-CB 3.42Å; L56-Q183 HydrophobicContact CD2-CB 4.09Å; Q183-V185 VanDerWaalsContact C-N 3.34Å; Q183-K295 PolarHBondContact NE2-O 2.87Å; Q183-Y300 WeakPolarHBondContact O-CE1 3.43Å; Q183-Y300 VanDerWaalsContact OE1-CE1 3.26Å; Q183-Y300 PolarHBondContact OE1-OH 3.45Å
184G96.8Very high98.5Very high41 Ų4125.2 Ų25.242%0.42315%0.15SC..THydrogen-bonded Turntrans-79.8-7.3176.900000115.6G182G182-G184 PolarHBondContact O-N 3.33Å
185V98.1Very high98.5Very high57 Ų5725.1 Ų25.135%0.34515%0.15SC..  trans-84.9140.5-175-179.60000110.4N179 A181 G182 Q183 D187N179-V185 PolarHBondContact ND2-O 3.24Å; A181-V185 HydrophobicContact CB-CB 3.91Å; A181-V185 HydrophobicContact CB-CG1 3.91Å; A181-V185 HydrophobicContact CB-CG2 3.68Å; G182-V185 WeakPolarHBondContact O-CB 3.49Å; G182-V185 PolarHBondContact O-N 2.69Å; Q183-V185 VanDerWaalsContact C-N 3.34Å; V185-D187 PolarHBondContact O-N 3.04Å
186A97.1Very high98.5Very high74 Ų7427.7 Ų27.761%0.61217%0.169SC*.SBendtrans-70.3-29.5-166.800000114.3S304A186-S304 VanDerWaalsContact O-CA 3.26Å; A186-S304 WeakPolarHBondContact O-CA 3.16Å; A186-S304 WeakPolarHBondContact O-CB 3.21Å
187D98.6Very high98.5Very high51 Ų5127.8 Ų27.827%0.27317%0.169SC..  trans-148.6175.9-17567.876000113.1N179 V185 Y189 H303N179-D187 PolarHBondContact ND2-O 2.99Å; V185-D187 PolarHBondContact O-N 3.04Å; D187-Y189 HydrophobicContact CB-CD2 3.63Å; D187-Y189 HydrophobicContact CB-CE2 3.63Å; D187-Y189 HydrophobicContact CB-CG 4.15Å; D187-Y189 WeakPolarHBondContact OD1-CB 3.44Å; D187-Y189 WeakPolarHBondContact OD1-CD2 3.49Å; D187-Y189 PolarHBondContact OD1-N 3.1Å; D187-H303 CarbonylContact C-O 3.51Å; D187-H303 VanDerWaalsContact CA-O 3.26Å; D187-H303 WeakPolarHBondContact CA-O 3.46Å
188I98.7Very high98.4Very high0 Ų033.4 Ų33.40%020%0.195CC..  trans-117.218.3178.963.7171.8000112.9N179 D190 H191 V229 T284 H303 A305 F306N179-I188 HydrophobicContact CB-CG2 4.47Å; I188-D190 PolarHBondContact O-N 2.89Å; I188-H191 WeakPolarHBondContact CA-ND1 3.36Å; I188-H191 WeakPolarHBondContact O-CB 3.47Å; I188-H191 PolarHBondContact O-N 3.25Å; I188-H191 VanDerWaalsContact O-N 3.15Å; I188-H191 PolarHBondContact O-ND1 3.24Å; I188-V229 HydrophobicContact CD1-CG1 3.85Å; I188-V229 HydrophobicContact CG1-CG1 3.85Å; I188-T284 HydrophobicContact CD1-CG2 3.91Å; I188-H303 WeakPolarHBondContact CG1-O 3.46Å; I188-H303 PolarHBondContact N-O 2.86Å; I188-H303 VanDerWaalsContact N-O 3.1Å; I188-A305 VanDerWaalsContact CG2-CA 3.47Å; I188-F306 HydrophobicContact CB-CD1 4.45Å; I188-F306 HydrophobicContact CD1-CB 3.82Å; I188-F306 HydrophobicContact CD1-CD1 4.1Å; I188-F306 HydrophobicContact CD1-CG 4.45Å; I188-F306 HydrophobicContact CG2-CD1 4.09Å
189Y98.7Very high98.4Very high99 Ų9934.2 Ų34.239%0.38820%0.202SC..THydrogen-bonded Turntrans-69.2-23.7-165.7-64.3-39.2000113.9D187 G230 L233 H303D187-Y189 HydrophobicContact CB-CD2 3.63Å; D187-Y189 HydrophobicContact CB-CE2 3.63Å; D187-Y189 HydrophobicContact CB-CG 4.15Å; D187-Y189 WeakPolarHBondContact OD1-CB 3.44Å; D187-Y189 WeakPolarHBondContact OD1-CD2 3.49Å; D187-Y189 PolarHBondContact OD1-N 3.1Å; Y189-G230 PolarHBondContact O-N 3.07Å; Y189-L233 HydrophobicContact CD1-CD1 4.01Å; Y189-L233 HydrophobicContact CE1-CD1 3.8Å; Y189-H303 HydrophobicContact CE1-CB 3.83Å; Y189-H303 AromaticContact CE1-CG 3.95Å; Y189-H303 AromaticContact CE1-ND1 3.31Å; Y189-H303 VanDerWaalsContact CE1-ND1 3.31Å; Y189-H303 WeakPolarHBondContact CE1-ND1 3.33Å; Y189-H303 AromaticContact CZ-ND1 3.53Å; Y189-H303 PolarHBondContact OH-ND1 2.81Å
190D98.3Very high98.4Very high69 Ų6934.7 Ų34.737%0.36920%0.204SC..THydrogen-bonded Turntrans-93.62.217763.2-2.3000113.9I188 H264 P265I188-D190 PolarHBondContact O-N 2.89Å; D190-H264 IonicContact OD1-CD2 3.83Å; D190-H264 PolarHBondContact OD1-CD2 3.04Å; D190-H264 VanDerWaalsContact OD1-CD2 3.24Å; D190-H264 IonicContact OD1-NE2 2.8Å; D190-H264 IonicContact OD2-CD2 3.54Å; D190-H264 IonicContact OD2-NE2 2.69Å; D190-H264 PolarHBondContact OD2-NE2 3.44Å; D190-P265 WeakPolarHBondContact O-CD 3.42Å
191H98.9Very high98.4Very high0 Ų034.7 Ų34.70%020%0.204CC..  trans-70.8132.1169.1-66.166.8000110.6N179 L180 I188 P228 V229 V262 L263 H264 F306N179-H191 PolarHBondContact OD1-CE1 3.25Å; N179-H191 PolarHBondContact OD1-NE2 3.04Å; L180-H191 WeakPolarHBondContact CB-NE2 3.49Å; L180-H191 PolarHBondContact N-NE2 3.07Å; I188-H191 WeakPolarHBondContact CA-ND1 3.36Å; I188-H191 WeakPolarHBondContact O-CB 3.47Å; I188-H191 PolarHBondContact O-N 3.25Å; I188-H191 VanDerWaalsContact O-N 3.15Å; I188-H191 PolarHBondContact O-ND1 3.24Å; H191-P228 CarbonylContact O-C 3.54Å; H191-P228 WeakPolarHBondContact O-CA 3.34Å; H191-V229 PolarHBondContact O-N 3.3Å; H191-V262 HydrophobicContact CB-CG1 3.98Å; H191-L263 CarbonylContact C-O 3.51Å; H191-L263 WeakPolarHBondContact CA-O 3.06Å; H191-H264 AromaticContact CE1-CD2 3.97Å; H191-F306 AromaticContact CD2-CE1 3.77Å
192E98.9Very high98.4Very high64 Ų6434.3 Ų34.330%0.29920%0.2SC..EExtended strand (participates in β ladder)trans-91.6121.4168.3-65.8-178.4176.900109.3V227 V262 L263 P265E192-V227 WeakPolarHBondContact CA-O 3.2Å; E192-V262 CarbonylContact O-C 3.55Å; E192-V262 VanDerWaalsContact O-CA 3.28Å; E192-V262 WeakPolarHBondContact O-CA 3.31Å; E192-L263 HydrophobicContact CB-CB 4.4Å; E192-L263 PolarHBondContact N-O 3.08Å; E192-L263 PolarHBondContact O-N 3.23Å; E192-P265 HydrophobicContact CG-CG 4.16Å
193V98.9Very high98.4Very high0 Ų036.5 Ų36.50%021%0.213CC..EExtended strand (participates in β ladder)trans-115.7138.4-178.7173.60000110.1I195 L223 P226 V227 V229 V262 F282V193-I195 HydrophobicContact CG1-CD1 4.41Å; V193-I195 HydrophobicContact CG1-CG1 3.99Å; V193-L223 HydrophobicContact CG1-CD1 4.39Å; V193-P226 WeakPolarHBondContact O-CA 3.21Å; V193-V227 PolarHBondContact N-O 2.74Å; V193-V227 PolarHBondContact O-N 2.97Å; V193-V229 HydrophobicContact CB-CG2 3.9Å; V193-V229 HydrophobicContact CG2-CG2 3.32Å; V193-V262 HydrophobicContact CG1-CG2 4.49Å; V193-V262 HydrophobicContact CG2-CB 4.38Å; V193-V262 HydrophobicContact CG2-CG1 3.77Å; V193-V262 HydrophobicContact CG2-CG2 3.93Å; V193-F282 HydrophobicContact CB-CZ 4.5Å; V193-F282 HydrophobicContact CG1-CE1 4.29Å; V193-F282 HydrophobicContact CG1-CE2 4.49Å; V193-F282 HydrophobicContact CG1-CZ 4.05Å; V193-F282 HydrophobicContact CG2-CZ 4.05Å
194S98.9Very high98.4Very high14 Ų1438.6 Ų38.610%0.09823%0.225CC..EExtended strand (participates in β ladder)trans-132.7137.7163.256.60000111L223 A260 R261S194-L223 CarbonylContact C-O 3.43Å; S194-L223 WeakPolarHBondContact CA-O 3.19Å; S194-A260 CarbonylContact O-C 3.46Å; S194-A260 VanDerWaalsContact O-CA 3.24Å; S194-A260 WeakPolarHBondContact O-CA 3.43Å; S194-R261 PolarHBondContact N-O 2.85Å; S194-R261 PolarHBondContact O-N 3.34Å; S194-R261 PolarHBondContact OG-O 2.95Å
195I98.9Very high98.3Very high2 Ų244.1 Ų44.11%0.0125%0.245CC..EExtended strand (participates in β ladder)trans-125.9129.1178.5-54.9-173.4000109.1V193 A197 L223 F245 L247 A259 A260 V280 F282 L308V193-I195 HydrophobicContact CG1-CD1 4.41Å; V193-I195 HydrophobicContact CG1-CG1 3.99Å; I195-A197 HydrophobicContact CG2-CB 4.04Å; I195-A197 PolarHBondContact O-N 2.8Å; I195-L223 HydrophobicContact CB-CB 4.2Å; I195-L223 HydrophobicContact CD1-CD1 3.76Å; I195-L223 HydrophobicContact CG1-CB 4.24Å; I195-L223 HydrophobicContact CG1-CD1 4.11Å; I195-L223 PolarHBondContact N-O 3.47Å; I195-F245 HydrophobicContact CB-CD1 4.46Å; I195-F245 HydrophobicContact CD1-CD1 4.36Å; I195-F245 HydrophobicContact CD1-CD2 3.98Å; I195-F245 HydrophobicContact CD1-CE1 4.41Å; I195-F245 HydrophobicContact CD1-CE2 4.08Å; I195-F245 HydrophobicContact CD1-CG 4.13Å; I195-F245 HydrophobicContact CD1-CZ 4.28Å; I195-F245 HydrophobicContact CG2-CB 3.92Å; I195-F245 HydrophobicContact CG2-CD1 4.12Å; I195-F245 HydrophobicContact CG2-CG 4.05Å; I195-L247 HydrophobicContact CG2-CD2 4.39Å; I195-A259 WeakPolarHBondContact CA-O 3.35Å; I195-A259 WeakPolarHBondContact CG2-O 3.46Å; I195-A260 HydrophobicContact CG1-CB 4.18Å; I195-V280 HydrophobicContact CG2-CG1 3.92Å; I195-F282 HydrophobicContact CD1-CB 3.79Å; I195-F282 HydrophobicContact CD1-CD1 3.95Å; I195-F282 HydrophobicContact CD1-CD2 4.5Å; I195-F282 HydrophobicContact CD1-CG 3.84Å; I195-L308 HydrophobicContact CD1-CD2 4.5Å
196S98.5Very high98.2Very high61 Ų6143.3 Ų43.343%0.42724%0.24SC..  trans-81.263.3-179.5-69.30000112H258 A259S196-H258 WeakPolarHBondContact CB-O 3.19Å; S196-H258 PolarHBondContact OG-CD2 2.94Å; S196-A259 PolarHBondContact N-O 3.05Å
197A98.4Very high98.2Very high2 Ų241.5 Ų41.52%0.01722%0.223CC..  trans-131136.8-179.900000111.2I195 R224 F245 C246I195-A197 HydrophobicContact CG2-CB 4.04Å; I195-A197 PolarHBondContact O-N 2.8Å; A197-R224 WeakPolarHBondContact O-CG 3.49Å; A197-F245 HydrophobicContact CB-CB 3.76Å; A197-F245 HydrophobicContact CB-CD1 3.97Å; A197-F245 HydrophobicContact CB-CG 4.38Å; A197-C246 WeakPolarHBondContact CA-O 3.19Å; A197-C246 VanDerWaalsContact CB-O 3.28Å; A197-C246 WeakPolarHBondContact CB-O 3.33Å
198Q98.3Very high98.2Very high124 Ų12439.6 Ų39.658%0.57921%0.212SC*.SBendtrans-94.5-14175.1-61.1-60.8-31.900112.3P215 V216Q198-P215 WeakPolarHBondContact O-CA 3.5Å; Q198-V216 PolarHBondContact O-N 3.26Å
199S98.8Very high98.2Very high22 Ų2239.7 Ų39.715%0.15421%0.213CC..EExtended strand (participates in β ladder)trans-144.2161.8178.653.70000111.6I213 R214 C246S199-I213 WeakPolarHBondContact OG-CG2 3.34Å; S199-R214 CarbonylContact C-O 3.47Å; S199-R214 WeakPolarHBondContact CA-O 3.31Å; S199-R214 WeakPolarHBondContact CB-O 3.4Å; S199-C246 PolarHBondContact O-N 3.04Å; S199-C246 WeakPolarHBondContact OG-CB 3.41Å
200Y98.9Very high98.2Very high9 Ų938.5 Ų38.54%0.03522%0.217CC..EExtended strand (participates in β ladder)trans-135.1171.5173.476-74.8000109.4P202 R214 V216 F221 N244Y200-P202 HydrophobicContact CD2-CG 4.48Å; Y200-P202 HydrophobicContact CE2-CB 4.31Å; Y200-P202 HydrophobicContact CE2-CG 3.88Å; Y200-P202 WeakPolarHBondContact O-CD 3.41Å; Y200-R214 HydrophobicContact CD1-CB 4.25Å; Y200-R214 WeakPolarHBondContact CD1-O 3.49Å; Y200-R214 HydrophobicContact CE1-CB 3.87Å; Y200-R214 HydrophobicContact CE1-CG 3.98Å; Y200-R214 PolarHBondContact N-O 2.81Å; Y200-R214 PolarHBondContact O-N 3.29Å; Y200-R214 WeakPolarHBondContact OH-CD 3.5Å; Y200-V216 HydrophobicContact CD1-CG1 4.02Å; Y200-F221 HydrophobicContact CD1-CB 3.71Å; Y200-F221 HydrophobicContact CD1-CD2 4.34Å; Y200-F221 AromaticContact CD1-CG 3.96Å; Y200-F221 HydrophobicContact CD1-CG 3.96Å; Y200-F221 HydrophobicContact CD2-CB 4.4Å; Y200-F221 AromaticContact CD2-CD1 3.75Å; Y200-F221 HydrophobicContact CD2-CD1 3.75Å; Y200-F221 HydrophobicContact CD2-CD2 4.18Å; Y200-F221 HydrophobicContact CD2-CE1 4.04Å; Y200-F221 HydrophobicContact CD2-CE2 4.43Å; Y200-F221 AromaticContact CD2-CG 3.84Å; Y200-F221 HydrophobicContact CD2-CG 3.84Å; Y200-F221 HydrophobicContact CD2-CZ 4.36Å; Y200-F221 HydrophobicContact CE1-CB 3.83Å; Y200-F221 AromaticContact CE1-CD2 3.73Å; Y200-F221 HydrophobicContact CE1-CD2 3.73Å; Y200-F221 AromaticContact CE1-CG 3.83Å; Y200-F221 HydrophobicContact CE1-CG 3.83Å; Y200-F221 AromaticContact CE2-CD1 3.9Å; Y200-F221 HydrophobicContact CE2-CD1 3.9Å; Y200-F221 AromaticContact CE2-CD2 3.56Å; Y200-F221 HydrophobicContact CE2-CD2 3.56Å; Y200-F221 AromaticContact CE2-CE1 3.95Å; Y200-F221 HydrophobicContact CE2-CE1 3.95Å; Y200-F221 AromaticContact CE2-CE2 3.6Å; Y200-F221 HydrophobicContact CE2-CE2 3.6Å; Y200-F221 AromaticContact CE2-CG 3.71Å; Y200-F221 HydrophobicContact CE2-CG 3.71Å; Y200-F221 AromaticContact CE2-CZ 3.8Å; Y200-F221 HydrophobicContact CE2-CZ 3.8Å; Y200-F221 HydrophobicContact CG-CB 3.99Å; Y200-F221 HydrophobicContact CG-CD1 4.09Å; Y200-F221 AromaticContact CG-CG 3.95Å; Y200-F221 HydrophobicContact CG-CG 3.95Å; Y200-F221 AromaticContact CZ-CD2 3.28Å; Y200-F221 AromaticContact CZ-CE2 3.63Å; Y200-F221 AromaticContact CZ-CG 3.69Å; Y200-F221 WeakPolarHBondContact OH-CD2 3.1Å; Y200-F221 WeakPolarHBondContact OH-CE2 3.35Å; Y200-N244 WeakPolarHBondContact CA-O 3.45Å
201L98.8Very high98.1Very high1 Ų136.2 Ų36.21%0.00521%0.209CC..  trans-104.3107.2177-57-175.9000110.3P209 I213 N244 W313 F322L201-P209 HydrophobicContact CB-CB 4.19Å; L201-P209 HydrophobicContact CB-CG 4.41Å; L201-P209 HydrophobicContact CD1-CB 4.23Å; L201-P209 HydrophobicContact CD1-CG 4.16Å; L201-I213 HydrophobicContact CD2-CG1 4.01Å; L201-N244 HydrophobicContact CB-CB 4.47Å; L201-N244 HydrophobicContact CD1-CB 4.04Å; L201-N244 WeakPolarHBondContact CD1-ND2 3.39Å; L201-N244 HydrophobicContact CG-CB 4.32Å; L201-N244 PolarHBondContact N-O 2.98Å; L201-W313 HydrophobicContact CD1-CB 3.85Å; L201-W313 HydrophobicContact CD1-CD2 4.13Å; L201-W313 HydrophobicContact CD1-CE3 4.08Å; L201-W313 HydrophobicContact CD1-CG 4.04Å; L201-W313 HydrophobicContact CD2-CE3 4.15Å; L201-W313 HydrophobicContact CD2-CZ3 4.33Å; L201-F322 HydrophobicContact CD1-CE2 3.71Å; L201-F322 HydrophobicContact CD1-CZ 3.81Å; L201-F322 HydrophobicContact CD2-CE1 4.23Å; L201-F322 HydrophobicContact CD2-CZ 3.92Å; L201-F322 HydrophobicContact CG-CZ 4.46Å
202P98.4Very high98.1Very high11 Ų1140.1 Ų40.17%0.07123%0.227CC..  trans-61.4139.4167-19.432.2000110.4Y200 P209 T210 E212 R214Y200-P202 HydrophobicContact CD2-CG 4.48Å; Y200-P202 HydrophobicContact CE2-CB 4.31Å; Y200-P202 HydrophobicContact CE2-CG 3.88Å; Y200-P202 WeakPolarHBondContact O-CD 3.41Å; P202-P209 WeakPolarHBondContact O-CA 3.47Å; P202-T210 PolarHBondContact O-N 3.16Å; P202-T210 PolarHBondContact O-OG1 2.86Å; P202-T210 VanDerWaalsContact O-OG1 3.14Å; P202-E212 WeakPolarHBondContact CD-O 3.43Å; P202-E212 HydrophobicContact CG-CB 4.41Å; P202-R214 HydrophobicContact CG-CB 3.64Å; P202-R214 HydrophobicContact CG-CG 4.49Å
203V98.3Very high98.1Very high45 Ų4540.1 Ų40.127%0.27323%0.229SC..BIsolated β-bridgetrans-112.4157.7-178.2-59.90000111.9I208 P209V203-I208 CarbonylContact C-O 3.45Å; V203-I208 WeakPolarHBondContact CA-O 3.3Å; V203-P209 HydrophobicContact CG1-CG 4.5Å
204D96.9Very high98Very high64 Ų6444.5 Ų44.534%0.34225%0.245SC..  trans-80.3-176.6169.268.221.3000112.4T206 S207 I208D204-T206 PolarHBondContact O-N 3.14Å; D204-T206 VanDerWaalsContact OD1-CA 3.3Å; D204-T206 WeakPolarHBondContact OD1-CA 3.49Å; D204-T206 WeakPolarHBondContact OD1-CB 3.39Å; D204-T206 PolarHBondContact OD1-N 3.31Å; D204-T206 PolarHBondContact OD1-OG1 3Å; D204-S207 PolarHBondContact O-N 2.93Å; D204-S207 PolarHBondContact OD1-N 3.35Å; D204-S207 VanDerWaalsContact OD1-N 3.15Å; D204-I208 PolarHBondContact N-O 2.76Å; D204-I208 PolarHBondContact OD1-N 2.89Å
205D95.6Very high98Very high157 Ų15747.7 Ų47.784%0.8427%0.266SS*.THydrogen-bonded Turntrans-65-14.1179.362.5-21.7000114
206T96.1Very high98Very high41 Ų4147.6 Ų47.625%0.25227%0.265SS..THydrogen-bonded Turntrans-101.19.8173.876.60000113.2P102 N103 D204 I208P102-T206 HydrophobicContact CG-CG2 3.98Å; N103-T206 WeakPolarHBondContact ND2-CB 3.47Å; N103-T206 PolarHBondContact ND2-O 2.96Å; N103-T206 PolarHBondContact ND2-OG1 2.92Å; D204-T206 PolarHBondContact O-N 3.14Å; D204-T206 VanDerWaalsContact OD1-CA 3.3Å; D204-T206 WeakPolarHBondContact OD1-CA 3.49Å; D204-T206 WeakPolarHBondContact OD1-CB 3.39Å; D204-T206 PolarHBondContact OD1-N 3.31Å; D204-T206 PolarHBondContact OD1-OG1 3Å; T206-I208 VanDerWaalsContact C-N 3.27Å; T206-I208 PolarHBondContact O-N 3.15Å
207S96.2Very high98Very high36 Ų3650.4 Ų50.425%0.25227%0.271SS..SBendtrans63.226.4-177.9-490000114.2D204D204-S207 PolarHBondContact O-N 2.93Å; D204-S207 PolarHBondContact OD1-N 3.35Å; D204-S207 VanDerWaalsContact OD1-N 3.15Å
208I98.6Very high97.9Very high10 Ų1058 Ų585%0.05131%0.312CS..  trans-91134.7170.7-68.6-66.9000109.4R81 A83 N103 V203 D204 T206 T210 N315R81-I208 HydrophobicContact CB-CD1 3.56Å; A83-I208 HydrophobicContact CB-CD1 3.92Å; A83-I208 HydrophobicContact CB-CG1 4.13Å; A83-I208 HydrophobicContact CB-CG2 4.18Å; N103-I208 HydrophobicContact CB-CD1 4.44Å; N103-I208 WeakPolarHBondContact ND2-CG1 3.35Å; V203-I208 CarbonylContact C-O 3.45Å; V203-I208 WeakPolarHBondContact CA-O 3.3Å; D204-I208 PolarHBondContact N-O 2.76Å; D204-I208 PolarHBondContact OD1-N 2.89Å; T206-I208 VanDerWaalsContact C-N 3.27Å; T206-I208 PolarHBondContact O-N 3.15Å; I208-T210 PolarHBondContact O-N 3.17Å; I208-N315 HydrophobicContact CD1-CB 4.4Å; I208-N315 HydrophobicContact CG2-CB 4.43Å
209P98.6Very high97.9Very high3 Ų353.2 Ų53.22%0.01929%0.291CS..BIsolated β-bridgetrans-55.9129.3171.3-2937.8000112L201 P202 V203 G211 P314 Q319 F322L201-P209 HydrophobicContact CB-CB 4.19Å; L201-P209 HydrophobicContact CB-CG 4.41Å; L201-P209 HydrophobicContact CD1-CB 4.23Å; L201-P209 HydrophobicContact CD1-CG 4.16Å; P202-P209 WeakPolarHBondContact O-CA 3.47Å; V203-P209 HydrophobicContact CG1-CG 4.5Å; P209-G211 PolarHBondContact O-N 3.36Å; P209-G211 VanDerWaalsContact O-N 3.1Å; P209-P314 HydrophobicContact CG-CB 3.79Å; P209-P314 HydrophobicContact CG-CG 4.34Å; P209-Q319 PolarHBondContact O-NE2 2.67Å; P209-F322 HydrophobicContact CB-CE2 3.87Å; P209-F322 HydrophobicContact CB-CZ 3.91Å; P209-F322 HydrophobicContact CG-CE2 4.32Å
210T98.3Very high97.8Very high74 Ų7453.8 Ų53.845%0.45430%0.295SS..  trans-63.8-15.4179.158.20000113.5P202 I208 E212P202-T210 PolarHBondContact O-N 3.16Å; P202-T210 PolarHBondContact O-OG1 2.86Å; P202-T210 VanDerWaalsContact O-OG1 3.14Å; I208-T210 PolarHBondContact O-N 3.17Å; T210-E212 WeakPolarHBondContact OG1-CB 3.43Å; T210-E212 PolarHBondContact OG1-N 2.83Å
211G97.5Very high97.8Very high21 Ų2153.7 Ų53.722%0.21629%0.294CS..SBendtrans95.1-12.3-169.900000113P209P209-G211 PolarHBondContact O-N 3.36Å; P209-G211 VanDerWaalsContact O-N 3.1Å
212E98.1Very high97.8Very high81 Ų8155.1 Ų55.138%0.37930%0.302SS..  trans-71.2133.5171.9-169.5-172.1163.800110.9P202 T210 R214P202-E212 WeakPolarHBondContact CD-O 3.43Å; P202-E212 HydrophobicContact CG-CB 4.41Å; T210-E212 WeakPolarHBondContact OG1-CB 3.43Å; T210-E212 PolarHBondContact OG1-N 2.83Å; E212-R214 HydrophobicContact CG-CB 4.29Å; E212-R214 WeakPolarHBondContact OE1-CB 3.32Å; E212-R214 WeakPolarHBondContact OE1-CG 3.4Å; E212-R214 IonicContact OE1-CZ 2.6Å; E212-R214 IonicContact OE1-NE 3.04Å; E212-R214 PolarHBondContact OE1-NE 2.94Å; E212-R214 IonicContact OE1-NH2 2.74Å; E212-R214 PolarHBondContact OE1-NH2 2.99Å; E212-R214 IonicContact OE2-CZ 3.22Å; E212-R214 IonicContact OE2-NE 3.63Å; E212-R214 PolarHBondContact OE2-NE 2.63Å; E212-R214 IonicContact OE2-NH2 3.55Å; E212-R214 PolarHBondContact OE2-NH2 2.72Å
213I98.4Very high97.8Very high64 Ų6454.8 Ų54.833%0.32830%0.299SS..  trans-104.895.5168-56.8167.2000106.3S199 L201 P250 W313 F322S199-I213 WeakPolarHBondContact OG-CG2 3.34Å; L201-I213 HydrophobicContact CD2-CG1 4.01Å; I213-P250 HydrophobicContact CD1-CG 3.78Å; I213-W313 HydrophobicContact CD1-CH2 3.99Å; I213-W313 HydrophobicContact CD1-CZ3 3.64Å; I213-W313 HydrophobicContact CG1-CH2 4.42Å; I213-W313 HydrophobicContact CG1-CZ3 3.93Å; I213-F322 HydrophobicContact CG1-CE1 4.3Å
214R98.4Very high97.8Very high93 Ų9357 Ų5735%0.35130%0.303SS..EExtended strand (participates in β ladder)trans-93.7132.1-170.2-170.3179.3-69.2174.51.5111.2S199 Y200 P202 E212S199-R214 CarbonylContact C-O 3.47Å; S199-R214 WeakPolarHBondContact CA-O 3.31Å; S199-R214 WeakPolarHBondContact CB-O 3.4Å; Y200-R214 HydrophobicContact CD1-CB 4.25Å; Y200-R214 WeakPolarHBondContact CD1-O 3.49Å; Y200-R214 HydrophobicContact CE1-CB 3.87Å; Y200-R214 HydrophobicContact CE1-CG 3.98Å; Y200-R214 PolarHBondContact N-O 2.81Å; Y200-R214 PolarHBondContact O-N 3.29Å; Y200-R214 WeakPolarHBondContact OH-CD 3.5Å; P202-R214 HydrophobicContact CG-CB 3.64Å; P202-R214 HydrophobicContact CG-CG 4.49Å; E212-R214 HydrophobicContact CG-CB 4.29Å; E212-R214 WeakPolarHBondContact OE1-CB 3.32Å; E212-R214 WeakPolarHBondContact OE1-CG 3.4Å; E212-R214 IonicContact OE1-CZ 2.6Å; E212-R214 IonicContact OE1-NE 3.04Å; E212-R214 PolarHBondContact OE1-NE 2.94Å; E212-R214 IonicContact OE1-NH2 2.74Å; E212-R214 PolarHBondContact OE1-NH2 2.99Å; E212-R214 IonicContact OE2-CZ 3.22Å; E212-R214 IonicContact OE2-NE 3.63Å; E212-R214 PolarHBondContact OE2-NE 2.63Å; E212-R214 IonicContact OE2-NH2 3.55Å; E212-R214 PolarHBondContact OE2-NH2 2.72Å
215P98.6Very high97.9Very high81 Ų8156.8 Ų56.853%0.52631%0.31SS..EExtended strand (participates in β ladder)trans-55.1143.2169.8-24.534.4000112Q198 E217Q198-P215 WeakPolarHBondContact O-CA 3.5Å; P215-E217 VanDerWaalsContact C-N 3.34Å
216V98.6Very high98Very high0 Ų052.9 Ų52.90%029%0.293CS..  trans-77.6-23176.2-630000112.9Q198 Y200 T219 F221 D222 R224 F245Q198-V216 PolarHBondContact O-N 3.26Å; Y200-V216 HydrophobicContact CD1-CG1 4.02Å; V216-T219 WeakPolarHBondContact O-CB 3.49Å; V216-T219 PolarHBondContact O-N 3.27Å; V216-T219 VanDerWaalsContact O-N 3.08Å; V216-T219 PolarHBondContact O-OG1 2.96Å; V216-F221 WeakPolarHBondContact CB-O 3.41Å; V216-F221 HydrophobicContact CG1-CB 4.28Å; V216-F221 WeakPolarHBondContact CG1-O 3.42Å; V216-D222 HydrophobicContact CB-CB 4.43Å; V216-D222 HydrophobicContact CG2-CB 4.45Å; V216-D222 WeakPolarHBondContact O-CB 3.26Å; V216-R224 HydrophobicContact CG2-CG 4.1Å; V216-F245 HydrophobicContact CG1-CE1 4.5Å
217E98.4Very high98.1Very high119 Ų11952.3 Ų52.356%0.55629%0.289SS*.THydrogen-bonded Turntrans-52.9136.9-177.6-176.7166-135.700111.8P215 T219P215-E217 VanDerWaalsContact C-N 3.34Å; E217-T219 WeakPolarHBondContact O-CG2 3.45Å; E217-T219 PolarHBondContact O-N 3.29Å; E217-T219 VanDerWaalsContact O-N 3.14Å
218D96.1Very high98.2Very high162 Ų16253.1 Ų53.187%0.86629%0.294SS*.THydrogen-bonded Turntrans57.222.9-176.7-60.6-37.1000115.1
219T98Very high98.2Very high24 Ų2452.7 Ų52.715%0.14729%0.292CS..SBendtrans-120.6164.4175.1810000112.9V216 E217 F221 D222 R232V216-T219 WeakPolarHBondContact O-CB 3.49Å; V216-T219 PolarHBondContact O-N 3.27Å; V216-T219 VanDerWaalsContact O-N 3.08Å; V216-T219 PolarHBondContact O-OG1 2.96Å; E217-T219 WeakPolarHBondContact O-CG2 3.45Å; E217-T219 PolarHBondContact O-N 3.29Å; E217-T219 VanDerWaalsContact O-N 3.14Å; T219-F221 PolarHBondContact O-N 3.43Å; T219-F221 VanDerWaalsContact O-N 3.11Å; T219-F221 WeakPolarHBondContact OG1-CB 3.48Å; T219-F221 PolarHBondContact OG1-N 3.23Å; T219-D222 PolarHBondContact O-N 2.62Å; T219-D222 VanDerWaalsContact O-N 3.11Å; T219-R232 PolarHBondContact O-NH1 2.86Å
220P97.6Very high98.1Very high34 Ų3453.2 Ų53.222%0.22130%0.297CS..THydrogen-bonded Turntrans-59.9-13.8166.8-22.534000114.2D222 R232 N235 V236P220-D222 VanDerWaalsContact C-N 3.32Å; P220-R232 WeakPolarHBondContact O-CD 3.42Å; P220-R232 WeakPolarHBondContact O-CG 3.19Å; P220-R232 PolarHBondContact O-NE 3.02Å; P220-N235 HydrophobicContact CB-CB 4.09Å; P220-N235 HydrophobicContact CG-CB 4.04Å; P220-N235 WeakPolarHBondContact CG-O 3.42Å; P220-V236 HydrophobicContact CB-CG2 4.1Å
221F98.6Very high98.1Very high7 Ų753.9 Ų53.93%0.03130%0.301CS..THydrogen-bonded Turntrans-88.20.6177.9-58.7-91.3000112.3Y200 V216 T219 L223 V236 F241 H243 F245Y200-F221 HydrophobicContact CD1-CB 3.71Å; Y200-F221 HydrophobicContact CD1-CD2 4.34Å; Y200-F221 AromaticContact CD1-CG 3.96Å; Y200-F221 HydrophobicContact CD1-CG 3.96Å; Y200-F221 HydrophobicContact CD2-CB 4.4Å; Y200-F221 AromaticContact CD2-CD1 3.75Å; Y200-F221 HydrophobicContact CD2-CD1 3.75Å; Y200-F221 HydrophobicContact CD2-CD2 4.18Å; Y200-F221 HydrophobicContact CD2-CE1 4.04Å; Y200-F221 HydrophobicContact CD2-CE2 4.43Å; Y200-F221 AromaticContact CD2-CG 3.84Å; Y200-F221 HydrophobicContact CD2-CG 3.84Å; Y200-F221 HydrophobicContact CD2-CZ 4.36Å; Y200-F221 HydrophobicContact CE1-CB 3.83Å; Y200-F221 AromaticContact CE1-CD2 3.73Å; Y200-F221 HydrophobicContact CE1-CD2 3.73Å; Y200-F221 AromaticContact CE1-CG 3.83Å; Y200-F221 HydrophobicContact CE1-CG 3.83Å; Y200-F221 AromaticContact CE2-CD1 3.9Å; Y200-F221 HydrophobicContact CE2-CD1 3.9Å; Y200-F221 AromaticContact CE2-CD2 3.56Å; Y200-F221 HydrophobicContact CE2-CD2 3.56Å; Y200-F221 AromaticContact CE2-CE1 3.95Å; Y200-F221 HydrophobicContact CE2-CE1 3.95Å; Y200-F221 AromaticContact CE2-CE2 3.6Å; Y200-F221 HydrophobicContact CE2-CE2 3.6Å; Y200-F221 AromaticContact CE2-CG 3.71Å; Y200-F221 HydrophobicContact CE2-CG 3.71Å; Y200-F221 AromaticContact CE2-CZ 3.8Å; Y200-F221 HydrophobicContact CE2-CZ 3.8Å; Y200-F221 HydrophobicContact CG-CB 3.99Å; Y200-F221 HydrophobicContact CG-CD1 4.09Å; Y200-F221 AromaticContact CG-CG 3.95Å; Y200-F221 HydrophobicContact CG-CG 3.95Å; Y200-F221 AromaticContact CZ-CD2 3.28Å; Y200-F221 AromaticContact CZ-CE2 3.63Å; Y200-F221 AromaticContact CZ-CG 3.69Å; Y200-F221 WeakPolarHBondContact OH-CD2 3.1Å; Y200-F221 WeakPolarHBondContact OH-CE2 3.35Å; V216-F221 WeakPolarHBondContact CB-O 3.41Å; V216-F221 HydrophobicContact CG1-CB 4.28Å; V216-F221 WeakPolarHBondContact CG1-O 3.42Å; T219-F221 PolarHBondContact O-N 3.43Å; T219-F221 VanDerWaalsContact O-N 3.11Å; T219-F221 WeakPolarHBondContact OG1-CB 3.48Å; T219-F221 PolarHBondContact OG1-N 3.23Å; F221-L223 PolarHBondContact O-N 2.8Å; F221-V236 HydrophobicContact CE1-CG1 4.42Å; F221-V236 HydrophobicContact CZ-CG1 4.15Å; F221-F241 AromaticContact CD1-CD1 3.92Å; F221-F241 HydrophobicContact CD1-CD1 3.92Å; F221-F241 AromaticContact CD1-CE1 3.66Å; F221-F241 HydrophobicContact CD1-CE1 3.66Å; F221-F241 AromaticContact CE1-CD1 3.82Å; F221-F241 HydrophobicContact CE1-CD1 3.82Å; F221-F241 AromaticContact CE1-CE1 3.89Å; F221-F241 HydrophobicContact CE1-CE1 3.89Å; F221-F241 HydrophobicContact CG-CE1 4.38Å; F221-H243 HydrophobicContact CE1-CB 4.07Å; F221-H243 AromaticContact CE1-CD2 3.74Å; F221-H243 AromaticContact CE1-CE1 3.63Å; F221-H243 AromaticContact CE1-CG 3.49Å; F221-H243 VanDerWaalsContact CE1-CG 3.49Å; F221-H243 AromaticContact CE1-ND1 3.42Å; F221-H243 WeakPolarHBondContact CE1-ND1 3.26Å; F221-H243 AromaticContact CE1-NE2 3.8Å; F221-H243 AromaticContact CZ-CD2 3.96Å; F221-H243 AromaticContact CZ-CE1 3.68Å; F221-H243 AromaticContact CZ-ND1 3.97Å; F221-H243 AromaticContact CZ-NE2 3.64Å; F221-F245 HydrophobicContact CB-CE1 4.23Å; F221-F245 HydrophobicContact CB-CZ 4.33Å; F221-F245 AromaticContact CD1-CZ 3.99Å; F221-F245 HydrophobicContact CD1-CZ 3.99Å; F221-F245 WeakPolarHBondContact O-CE1 3.37Å
222D98.6Very high98Very high31 Ų3155.5 Ų55.517%0.16630%0.301CS..  trans-72.393.3170.6-159.3-16.5000110.9V216 T219 P220 R224 R232V216-D222 HydrophobicContact CB-CB 4.43Å; V216-D222 HydrophobicContact CG2-CB 4.45Å; V216-D222 WeakPolarHBondContact O-CB 3.26Å; T219-D222 PolarHBondContact O-N 2.62Å; T219-D222 VanDerWaalsContact O-N 3.11Å; P220-D222 VanDerWaalsContact C-N 3.32Å; D222-R224 WeakPolarHBondContact OD1-CB 3.27Å; D222-R224 WeakPolarHBondContact OD1-CG 3.17Å; D222-R224 IonicContact OD1-CZ 3.68Å; D222-R224 PolarHBondContact OD1-N 3.19Å; D222-R224 VanDerWaalsContact OD1-N 3.14Å; D222-R224 IonicContact OD1-NE 3.41Å; D222-R224 PolarHBondContact OD1-NE 2.88Å; D222-R224 IonicContact OD1-NH2 2.71Å; D222-R224 IonicContact OD2-CZ 3.69Å; D222-R224 IonicContact OD2-NE 3.32Å; D222-R224 PolarHBondContact OD2-NE 2.68Å; D222-R224 IonicContact OD2-NH2 3.4Å; D222-R224 PolarHBondContact OD2-NH2 3.44Å; D222-R232 PolarHBondContact O-NH2 2.86Å
223L98.7Very high98Very high3 Ų352.6 Ų52.62%0.01629%0.288CS..  trans-108.718.2174.7-56.7-177.8000111.1V193 S194 I195 F221 A225 V227 R232 F241 F245 F282V193-L223 HydrophobicContact CG1-CD1 4.39Å; S194-L223 CarbonylContact C-O 3.43Å; S194-L223 WeakPolarHBondContact CA-O 3.19Å; I195-L223 HydrophobicContact CB-CB 4.2Å; I195-L223 HydrophobicContact CD1-CD1 3.76Å; I195-L223 HydrophobicContact CG1-CB 4.24Å; I195-L223 HydrophobicContact CG1-CD1 4.11Å; I195-L223 PolarHBondContact N-O 3.47Å; F221-L223 PolarHBondContact O-N 2.8Å; L223-A225 VanDerWaalsContact C-N 3.27Å; L223-A225 CarbonylContact C-O 3.32Å; L223-A225 PolarHBondContact O-N 3.37Å; L223-V227 HydrophobicContact CD2-CG2 3.5Å; L223-V227 VanDerWaalsContact CD2-CG2 3.5Å; L223-R232 HydrophobicContact CD2-CG 4.01Å; L223-F241 HydrophobicContact CD1-CE1 4.27Å; L223-F241 HydrophobicContact CD1-CZ 4.07Å; L223-F241 HydrophobicContact CD2-CZ 4.12Å; L223-F241 HydrophobicContact CG-CZ 4.43Å; L223-F245 HydrophobicContact CD1-CE1 3.95Å; L223-F245 HydrophobicContact CD1-CE2 4.36Å; L223-F245 HydrophobicContact CD1-CZ 3.58Å; L223-F245 HydrophobicContact CG-CE1 4.22Å; L223-F245 HydrophobicContact CG-CZ 4.22Å; L223-F282 HydrophobicContact CD1-CD1 3.88Å; L223-F282 HydrophobicContact CD1-CE1 3.94Å
224R98.6Very high97.9Very high93 Ų9357.9 Ų57.935%0.35131%0.308SS..SBendtrans-65.5-34.3-177.5-64.5175.3-64.91753.5112A197 V216 D222A197-R224 WeakPolarHBondContact O-CG 3.49Å; V216-R224 HydrophobicContact CG2-CG 4.1Å; D222-R224 WeakPolarHBondContact OD1-CB 3.27Å; D222-R224 WeakPolarHBondContact OD1-CG 3.17Å; D222-R224 IonicContact OD1-CZ 3.68Å; D222-R224 PolarHBondContact OD1-N 3.19Å; D222-R224 VanDerWaalsContact OD1-N 3.14Å; D222-R224 IonicContact OD1-NE 3.41Å; D222-R224 PolarHBondContact OD1-NE 2.88Å; D222-R224 IonicContact OD1-NH2 2.71Å; D222-R224 IonicContact OD2-CZ 3.69Å; D222-R224 IonicContact OD2-NE 3.32Å; D222-R224 PolarHBondContact OD2-NE 2.68Å; D222-R224 IonicContact OD2-NH2 3.4Å; D222-R224 PolarHBondContact OD2-NH2 3.44Å
225A98.4Very high97.8Very high58 Ų5858.2 Ų58.248%0.47932%0.317SS..SBendtrans-97.1151.1170.200000110.8L223 V227L223-A225 VanDerWaalsContact C-N 3.27Å; L223-A225 CarbonylContact C-O 3.32Å; L223-A225 PolarHBondContact O-N 3.37Å; A225-V227 PolarHBondContact O-N 2.78Å
226P98.3Very high97.6Very high76 Ų7654.7 Ų54.749%0.49429%0.294SS..  trans-58.2126.9174.8-22.933.5000111.5V193V193-P226 WeakPolarHBondContact O-CA 3.21Å
227V97.8Very high97.2Very high28 Ų2859.2 Ų59.217%0.1732%0.324CS..EExtended strand (participates in β ladder)trans-136.4142176.9-66.20000111.2E192 V193 L223 A225 V229 R232E192-V227 WeakPolarHBondContact CA-O 3.2Å; V193-V227 PolarHBondContact N-O 2.74Å; V193-V227 PolarHBondContact O-N 2.97Å; L223-V227 HydrophobicContact CD2-CG2 3.5Å; L223-V227 VanDerWaalsContact CD2-CG2 3.5Å; A225-V227 PolarHBondContact O-N 2.78Å; V227-V229 PolarHBondContact O-N 2.84Å; V227-R232 HydrophobicContact CG2-CB 4.39Å
228P98.2Very high96.9Very high53 Ų5357.2 Ų57.234%0.34433%0.334SS..EExtended strand (participates in β ladder)trans-61.2123.9170.2-23.233.7000111H191 G230 V231 R232H191-P228 CarbonylContact O-C 3.54Å; H191-P228 WeakPolarHBondContact O-CA 3.34Å; P228-G230 VanDerWaalsContact C-N 3.3Å; P228-G230 PolarHBondContact O-N 2.85Å; P228-V231 HydrophobicContact CB-CB 4.35Å; P228-V231 HydrophobicContact CB-CG2 4.04Å; P228-V231 HydrophobicContact CG-CG2 4.47Å; P228-V231 PolarHBondContact O-N 3.2Å; P228-V231 VanDerWaalsContact O-N 3.13Å; P228-R232 PolarHBondContact O-N 3.35Å; P228-R232 VanDerWaalsContact O-N 3.16Å
229V97.9Very high96.8Very high2 Ų254.3 Ų54.31%0.01232%0.318CS..Hα-helixtrans-57.2-42.9-177.5148.20000111.6I188 H191 V193 V227 V231 R232 L233 F282I188-V229 HydrophobicContact CD1-CG1 3.85Å; I188-V229 HydrophobicContact CG1-CG1 3.85Å; H191-V229 PolarHBondContact O-N 3.3Å; V193-V229 HydrophobicContact CB-CG2 3.9Å; V193-V229 HydrophobicContact CG2-CG2 3.32Å; V227-V229 PolarHBondContact O-N 2.84Å; V229-V231 VanDerWaalsContact C-N 3.28Å; V229-V231 PolarHBondContact O-N 3.23Å; V229-R232 PolarHBondContact O-N 3.11Å; V229-R232 VanDerWaalsContact O-N 3.08Å; V229-L233 HydrophobicContact CG1-CD1 3.5Å; V229-L233 VanDerWaalsContact CG1-CD1 3.5Å; V229-L233 HydrophobicContact CG1-CG 3.99Å; V229-L233 WeakPolarHBondContact O-CB 3.17Å; V229-L233 VanDerWaalsContact O-CG 3.31Å; V229-L233 WeakPolarHBondContact O-CG 3.38Å; V229-L233 PolarHBondContact O-N 2.72Å; V229-F282 HydrophobicContact CG2-CZ 4.01Å
230G97.8Very high96.8Very high13 Ų1353.4 Ų53.413%0.13431%0.314CS..Hα-helixtrans-62.6-33.1-179.800000113.6Y189 P228Y189-G230 PolarHBondContact O-N 3.07Å; P228-G230 VanDerWaalsContact C-N 3.3Å; P228-G230 PolarHBondContact O-N 2.85Å
231V96.6Very high96.9Very high89 Ų8951.8 Ų51.854%0.53930%0.303SS..Hα-helixtrans-69.3-44.2174174.40000109.7P228 V229P228-V231 HydrophobicContact CB-CB 4.35Å; P228-V231 HydrophobicContact CB-CG2 4.04Å; P228-V231 HydrophobicContact CG-CG2 4.47Å; P228-V231 PolarHBondContact O-N 3.2Å; P228-V231 VanDerWaalsContact O-N 3.13Å; V229-V231 VanDerWaalsContact C-N 3.28Å; V229-V231 PolarHBondContact O-N 3.23Å
232R96.4Very high96.8Very high55 Ų5553.1 Ų53.121%0.20831%0.311CS..Hα-helixtrans-70.9-40.2-175.6-170.86284167.33.2113.1T219 P220 D222 L223 V227 P228 V229 K234 N235 V236 F241T219-R232 PolarHBondContact O-NH1 2.86Å; P220-R232 WeakPolarHBondContact O-CD 3.42Å; P220-R232 WeakPolarHBondContact O-CG 3.19Å; P220-R232 PolarHBondContact O-NE 3.02Å; D222-R232 PolarHBondContact O-NH2 2.86Å; L223-R232 HydrophobicContact CD2-CG 4.01Å; V227-R232 HydrophobicContact CG2-CB 4.39Å; P228-R232 PolarHBondContact O-N 3.35Å; P228-R232 VanDerWaalsContact O-N 3.16Å; V229-R232 PolarHBondContact O-N 3.11Å; V229-R232 VanDerWaalsContact O-N 3.08Å; R232-K234 PolarHBondContact O-N 3.29Å; R232-K234 VanDerWaalsContact O-N 3.1Å; R232-N235 PolarHBondContact O-N 2.79Å; R232-V236 HydrophobicContact CG-CG2 4.41Å; R232-V236 PolarHBondContact O-N 3.43Å; R232-F241 HydrophobicContact CB-CE2 4.41Å; R232-F241 HydrophobicContact CG-CE2 3.94Å; R232-F241 HydrophobicContact CG-CZ 3.61Å
233L97.4Very high96.9Very high19 Ų1952.7 Ų52.710%0.09931%0.308CS..Hα-helixtrans-55-29.3179.7-78.7171.8000113.6Y189 V229 N235 V236 G240 F241 T284Y189-L233 HydrophobicContact CD1-CD1 4.01Å; Y189-L233 HydrophobicContact CE1-CD1 3.8Å; V229-L233 HydrophobicContact CG1-CD1 3.5Å; V229-L233 VanDerWaalsContact CG1-CD1 3.5Å; V229-L233 HydrophobicContact CG1-CG 3.99Å; V229-L233 WeakPolarHBondContact O-CB 3.17Å; V229-L233 VanDerWaalsContact O-CG 3.31Å; V229-L233 WeakPolarHBondContact O-CG 3.38Å; V229-L233 PolarHBondContact O-N 2.72Å; L233-N235 PolarHBondContact O-N 2.87Å; L233-V236 PolarHBondContact O-N 3.13Å; L233-G240 VanDerWaalsContact CD2-CA 3.47Å; L233-F241 HydrophobicContact CD2-CD2 3.82Å; L233-F241 HydrophobicContact CD2-CE2 4.29Å; L233-T284 HydrophobicContact CD2-CG2 4.29Å
234K96.8Very high96.9Very high175 Ų17552.7 Ų52.776%0.76131%0.308SS*.THydrogen-bonded Turntrans-61.3-24.2176.1-65.6176.8-176.6179.10113.6R232R232-K234 PolarHBondContact O-N 3.29Å; R232-K234 VanDerWaalsContact O-N 3.1Å
235N96.2Very high96.9Very high100 Ų10048.3 Ų48.354%0.53529%0.291SS..THydrogen-bonded Turntrans-106.2-10-175.8-59.5-44.6000112.6P220 R232 L233P220-N235 HydrophobicContact CB-CB 4.09Å; P220-N235 HydrophobicContact CG-CB 4.04Å; P220-N235 WeakPolarHBondContact CG-O 3.42Å; R232-N235 PolarHBondContact O-N 2.79Å; L233-N235 PolarHBondContact O-N 2.87Å
236V94.9Very high96.9Very high8 Ų845.8 Ų45.85%0.04827%0.27CS..SBendtrans-78.1127.2178.6-1780000108.6P220 F221 R232 L233 F241P220-V236 HydrophobicContact CB-CG2 4.1Å; F221-V236 HydrophobicContact CE1-CG1 4.42Å; F221-V236 HydrophobicContact CZ-CG1 4.15Å; R232-V236 HydrophobicContact CG-CG2 4.41Å; R232-V236 PolarHBondContact O-N 3.43Å; L233-V236 PolarHBondContact O-N 3.13Å; V236-F241 HydrophobicContact CG1-CD1 4.2Å; V236-F241 HydrophobicContact CG1-CE1 4.35Å; V236-F241 HydrophobicContact CG1-CG 4.48Å; V236-F241 HydrophobicContact CG2-CD1 4.08Å; V236-F241 HydrophobicContact CG2-CD2 4.08Å; V236-F241 HydrophobicContact CG2-CE1 3.55Å; V236-F241 HydrophobicContact CG2-CE2 3.56Å; V236-F241 HydrophobicContact CG2-CG 4.32Å; V236-F241 HydrophobicContact CG2-CZ 3.28Å
237P90.4Very high96.9Very high95 Ų9542.8 Ų42.862%0.61725%0.25SC*.SBendtrans-58.7144174.7-23.734.1000112.1
238G91.7Very high96.8Very high76 Ų7642 Ų4278%0.78425%0.246SC*.THydrogen-bonded Turntrans83.4-142.5177.200000113.3
239L94.3Very high96.6Very high101 Ų10142.7 Ų42.753%0.52925%0.251SS..THydrogen-bonded Turntrans-88.4-21.4-170.5-63.7178.7000113.9N286 K302 H303L239-N286 HydrophobicContact CB-CB 3.8Å; L239-K302 WeakPolarHBondContact O-CE 3.22Å; L239-K302 PolarHBondContact O-NZ 3.4Å; L239-K302 VanDerWaalsContact O-NZ 3.16Å; L239-H303 PolarHBondContact O-CE1 2.79Å; L239-H303 PolarHBondContact O-NE2 2.91Å
240G97.6Very high96.3Very high5 Ų544.4 Ų44.45%0.05226%0.263CS..SBendtrans159-165.4-175.400000110.6L233 N286L233-G240 VanDerWaalsContact CD2-CA 3.47Å; G240-N286 WeakPolarHBondContact CA-OD1 3.21Å
241F98.7Very high96Very high0 Ų055.3 Ų55.30%030%0.3CS..  trans-74.2130.4174-67.8-80.2000110.3F221 L223 R232 L233 V236 F245 F282 Y283 T284 N286F221-F241 AromaticContact CD1-CD1 3.92Å; F221-F241 HydrophobicContact CD1-CD1 3.92Å; F221-F241 AromaticContact CD1-CE1 3.66Å; F221-F241 HydrophobicContact CD1-CE1 3.66Å; F221-F241 AromaticContact CE1-CD1 3.82Å; F221-F241 HydrophobicContact CE1-CD1 3.82Å; F221-F241 AromaticContact CE1-CE1 3.89Å; F221-F241 HydrophobicContact CE1-CE1 3.89Å; F221-F241 HydrophobicContact CG-CE1 4.38Å; L223-F241 HydrophobicContact CD1-CE1 4.27Å; L223-F241 HydrophobicContact CD1-CZ 4.07Å; L223-F241 HydrophobicContact CD2-CZ 4.12Å; L223-F241 HydrophobicContact CG-CZ 4.43Å; R232-F241 HydrophobicContact CB-CE2 4.41Å; R232-F241 HydrophobicContact CG-CE2 3.94Å; R232-F241 HydrophobicContact CG-CZ 3.61Å; L233-F241 HydrophobicContact CD2-CD2 3.82Å; L233-F241 HydrophobicContact CD2-CE2 4.29Å; V236-F241 HydrophobicContact CG1-CD1 4.2Å; V236-F241 HydrophobicContact CG1-CE1 4.35Å; V236-F241 HydrophobicContact CG1-CG 4.48Å; V236-F241 HydrophobicContact CG2-CD1 4.08Å; V236-F241 HydrophobicContact CG2-CD2 4.08Å; V236-F241 HydrophobicContact CG2-CE1 3.55Å; V236-F241 HydrophobicContact CG2-CE2 3.56Å; V236-F241 HydrophobicContact CG2-CG 4.32Å; V236-F241 HydrophobicContact CG2-CZ 3.28Å; F241-F245 HydrophobicContact CD1-CE2 4.38Å; F241-F245 HydrophobicContact CD1-CZ 4.25Å; F241-F245 HydrophobicContact CE1-CZ 4.16Å; F241-F282 CarbonylContact C-O 3.39Å; F241-F282 HydrophobicContact CB-CD1 3.77Å; F241-F282 HydrophobicContact CB-CE1 4.13Å; F241-F282 HydrophobicContact CB-CG 4.45Å; F241-F282 WeakPolarHBondContact CB-O 3.27Å; F241-F282 HydrophobicContact CD1-CD1 4.21Å; F241-F282 AromaticContact CD2-CD1 3.9Å; F241-F282 HydrophobicContact CD2-CD1 3.9Å; F241-F282 AromaticContact CD2-CE1 3.53Å; F241-F282 HydrophobicContact CD2-CE1 3.53Å; F241-F282 AromaticContact CE2-CE1 4Å; F241-F282 HydrophobicContact CE2-CE1 4Å; F241-F282 AromaticContact CG-CD1 3.71Å; F241-F282 HydrophobicContact CG-CD1 3.71Å; F241-F282 AromaticContact CG-CE1 3.86Å; F241-F282 HydrophobicContact CG-CE1 3.86Å; F241-Y283 VanDerWaalsContact O-CA 3.31Å; F241-Y283 WeakPolarHBondContact O-CA 3.32Å; F241-T284 HydrophobicContact CB-CG2 4.09Å; F241-T284 HydrophobicContact CD2-CG2 4.11Å; F241-T284 PolarHBondContact N-OG1 3.03Å; F241-T284 PolarHBondContact O-N 2.89Å; F241-T284 PolarHBondContact O-OG1 3.25Å; F241-N286 PolarHBondContact O-ND2 3.07Å
242D98.5Very high95.8Very high36 Ų3654.4 Ų54.419%0.19329%0.292CS..EExtended strand (participates in β ladder)trans-146.961162-171.29.7000108.3R81 Q281 Y283R81-D242 IonicContact NH1-OD2 2.96Å; D242-Q281 PolarHBondContact O-NE2 3.02Å; D242-Q281 VanDerWaalsContact O-NE2 3.16Å; D242-Q281 PolarHBondContact OD1-NE2 3.18Å; D242-Y283 HydrophobicContact CB-CD2 3.85Å; D242-Y283 HydrophobicContact CB-CE2 4.46Å
243H98.8Very high95.5Very high22 Ų2258.2 Ų58.210%0.10232%0.316CS..EExtended strand (participates in β ladder)trans-132.6148.4-170.1-58.577.7000112.1F221 F282F221-H243 HydrophobicContact CE1-CB 4.07Å; F221-H243 AromaticContact CE1-CD2 3.74Å; F221-H243 AromaticContact CE1-CE1 3.63Å; F221-H243 AromaticContact CE1-CG 3.49Å; F221-H243 VanDerWaalsContact CE1-CG 3.49Å; F221-H243 AromaticContact CE1-ND1 3.42Å; F221-H243 WeakPolarHBondContact CE1-ND1 3.26Å; F221-H243 AromaticContact CE1-NE2 3.8Å; F221-H243 AromaticContact CZ-CD2 3.96Å; F221-H243 AromaticContact CZ-CE1 3.68Å; F221-H243 AromaticContact CZ-ND1 3.97Å; F221-H243 AromaticContact CZ-NE2 3.64Å; H243-F282 PolarHBondContact N-O 2.85Å; H243-F282 PolarHBondContact O-N 3.41Å
244N98.9Very high95.2Very high2 Ų261.2 Ų61.21%0.01133%0.326CS..EExtended strand (participates in β ladder)trans-83.3122.1170.8178.888.8000110.1Y200 L201 V280 Q311 P314Y200-N244 WeakPolarHBondContact CA-O 3.45Å; L201-N244 HydrophobicContact CB-CB 4.47Å; L201-N244 HydrophobicContact CD1-CB 4.04Å; L201-N244 WeakPolarHBondContact CD1-ND2 3.39Å; L201-N244 HydrophobicContact CG-CB 4.32Å; L201-N244 PolarHBondContact N-O 2.98Å; N244-V280 WeakPolarHBondContact CA-O 3.36Å; N244-Q311 PolarHBondContact OD1-NE2 3.42Å; N244-P314 HydrophobicContact CB-CG 4.06Å
245F98.9Very high95.1Very high2 Ų256.8 Ų56.81%0.00931%0.314CS..EExtended strand (participates in β ladder)trans-92.3132.3169.5-73.9-101.2000109.4I195 A197 V216 F221 L223 F241 L247 G279 V280 F282I195-F245 HydrophobicContact CB-CD1 4.46Å; I195-F245 HydrophobicContact CD1-CD1 4.36Å; I195-F245 HydrophobicContact CD1-CD2 3.98Å; I195-F245 HydrophobicContact CD1-CE1 4.41Å; I195-F245 HydrophobicContact CD1-CE2 4.08Å; I195-F245 HydrophobicContact CD1-CG 4.13Å; I195-F245 HydrophobicContact CD1-CZ 4.28Å; I195-F245 HydrophobicContact CG2-CB 3.92Å; I195-F245 HydrophobicContact CG2-CD1 4.12Å; I195-F245 HydrophobicContact CG2-CG 4.05Å; A197-F245 HydrophobicContact CB-CB 3.76Å; A197-F245 HydrophobicContact CB-CD1 3.97Å; A197-F245 HydrophobicContact CB-CG 4.38Å; V216-F245 HydrophobicContact CG1-CE1 4.5Å; F221-F245 HydrophobicContact CB-CE1 4.23Å; F221-F245 HydrophobicContact CB-CZ 4.33Å; F221-F245 AromaticContact CD1-CZ 3.99Å; F221-F245 HydrophobicContact CD1-CZ 3.99Å; F221-F245 WeakPolarHBondContact O-CE1 3.37Å; L223-F245 HydrophobicContact CD1-CE1 3.95Å; L223-F245 HydrophobicContact CD1-CE2 4.36Å; L223-F245 HydrophobicContact CD1-CZ 3.58Å; L223-F245 HydrophobicContact CG-CE1 4.22Å; L223-F245 HydrophobicContact CG-CZ 4.22Å; F241-F245 HydrophobicContact CD1-CE2 4.38Å; F241-F245 HydrophobicContact CD1-CZ 4.25Å; F241-F245 HydrophobicContact CE1-CZ 4.16Å; F245-L247 PolarHBondContact O-N 3.06Å; F245-G279 WeakPolarHBondContact O-CA 3.29Å; F245-V280 HydrophobicContact CB-CG1 3.94Å; F245-V280 PolarHBondContact N-O 2.94Å; F245-V280 PolarHBondContact O-N 2.82Å; F245-F282 HydrophobicContact CD2-CB 3.93Å; F245-F282 HydrophobicContact CE2-CB 3.79Å; F245-F282 HydrophobicContact CE2-CD1 4.23Å
246C98.8Very high95.1Very high4 Ų456.3 Ų56.33%0.02731%0.308CS..EExtended strand (participates in β ladder)trans-87.1110.3-177-51.90000109.5A197 S199 C248 W313A197-C246 WeakPolarHBondContact CA-O 3.19Å; A197-C246 VanDerWaalsContact CB-O 3.28Å; A197-C246 WeakPolarHBondContact CB-O 3.33Å; S199-C246 PolarHBondContact O-N 3.04Å; S199-C246 WeakPolarHBondContact OG-CB 3.41Å; C246-C248 VanDerWaalsContact C-N 3.34Å; C246-W313 HydrophobicContact CB-CH2 4.21Å; C246-W313 HydrophobicContact CB-CZ2 3.62Å
247L98.5Very high95.3Very high14 Ų1458.8 Ų58.87%0.07332%0.317CS..SBendtrans-83.2-15-179.8-59.6178.8000112.7I195 F245 R257 A259 T275 P278 V280I195-L247 HydrophobicContact CG2-CD2 4.39Å; F245-L247 PolarHBondContact O-N 3.06Å; L247-R257 WeakPolarHBondContact O-CD 3.42Å; L247-R257 PolarHBondContact O-NH1 3.41Å; L247-A259 HydrophobicContact CD1-CB 3.63Å; L247-A259 HydrophobicContact CD2-CB 4.1Å; L247-T275 HydrophobicContact CD1-CG2 3.6Å; L247-P278 PolarHBondContact N-O 3.19Å; L247-V280 HydrophobicContact CD1-CB 4.25Å; L247-V280 HydrophobicContact CD1-CG1 4.29Å; L247-V280 HydrophobicContact CD2-CG1 3.93Å; L247-V280 HydrophobicContact CG-CG1 4.21Å
248C94.8Very high95.6Very high12 Ų1258 Ų588%0.08131%0.305CS..SBendtrans-148.8171.1175.374.90000110.9C246 D252 P278 W313C246-C248 VanDerWaalsContact C-N 3.34Å; C248-D252 HydrophobicContact CB-CB 3.92Å; C248-P278 PolarHBondContact N-O 2.94Å; C248-P278 VanDerWaalsContact SG-CA 3.52Å; C248-P278 WeakPolarHBondContact SG-CB 3.24Å; C248-W313 WeakPolarHBondContact O-CZ2 3.34Å
249S94.1Very high96Very high67 Ų6754.3 Ų54.347%0.46927%0.267SS..  trans-75.9156.1169.5-490000110.3R251 D252S249-R251 PolarHBondContact O-N 2.92Å; S249-D252 WeakPolarHBondContact CB-OD2 3.39Å; S249-D252 PolarHBondContact N-OD2 3Å; S249-D252 PolarHBondContact O-N 3.28Å; S249-D252 PolarHBondContact OG-OD2 2.9Å
250P92.3Very high96.2Very high38 Ų3849.5 Ų49.525%0.24724%0.242CC..THydrogen-bonded Turntrans-55.2-25.4-174.6-25.530.8000116.4I213 W313 S321I213-P250 HydrophobicContact CD1-CG 3.78Å; P250-W313 HydrophobicContact CB-CH2 4.34Å; P250-W313 HydrophobicContact CB-CZ3 4.49Å; P250-W313 HydrophobicContact CG-CH2 3.55Å; P250-W313 HydrophobicContact CG-CZ3 3.77Å; P250-S321 WeakPolarHBondContact CB-O 3.34Å; P250-S321 VanDerWaalsContact CG-O 3.29Å; P250-S321 WeakPolarHBondContact CG-O 3.45Å
251R92.3Very high96.3Very high242 Ų24251.9 Ų51.991%0.91325%0.25SC*.THydrogen-bonded Turntrans-107.72.3-175.2-58.9-172.3-178.5-170.60.3113.6S249S249-R251 PolarHBondContact O-N 2.92Å
252D91.6Very high96.3Very high70 Ų7051.9 Ų51.937%0.37425%0.25SC..SBendtrans-73.1148177.5-66.8-13.8000109.9C248 S249C248-D252 HydrophobicContact CB-CB 3.92Å; S249-D252 WeakPolarHBondContact CB-OD2 3.39Å; S249-D252 PolarHBondContact N-OD2 3Å; S249-D252 PolarHBondContact O-N 3.28Å; S249-D252 PolarHBondContact OG-OD2 2.9Å
253D90.1Very high96.3Very high134 Ų13451.1 Ų51.172%0.71725%0.245SC*.  trans-61.1142172.2-65.4-34.7000111.1T255 R257D253-T255 HydrophobicContact CB-CG2 4.14Å; D253-T255 PolarHBondContact O-N 3.19Å; D253-R257 PolarHBondContact O-NH2 3.03Å
254W91.6Very high96.3Very high83 Ų8350.6 Ų50.631%0.31424%0.243SC..  trans-81.867.2-178.4-68.17.2000111.4S276 P278 N312 P323 D324 H335W254-S276 CarbonylContact C-O 3.57Å; W254-S276 WeakPolarHBondContact CB-O 3.26Å; W254-P278 HydrophobicContact CZ2-CG 3.88Å; W254-N312 HydrophobicContact CH2-CB 4.21Å; W254-N312 WeakPolarHBondContact CH2-ND2 3.33Å; W254-P323 HydrophobicContact CZ2-CB 3.55Å; W254-D324 WeakPolarHBondContact CH2-O 3.4Å; W254-D324 WeakPolarHBondContact CZ2-O 3.45Å; W254-H335 AromaticContact CD2-CE1 3.88Å; W254-H335 AromaticContact CE3-CE1 3.04Å; W254-H335 AromaticContact CE3-NE2 3.07Å; W254-H335 AromaticContact CZ3-CE1 3.51Å; W254-H335 AromaticContact CZ3-NE2 3.06Å; W254-H335 WeakPolarHBondContact CZ3-NE2 3.39Å
255T93.4Very high96.3Very high82 Ų8252.9 Ų52.950%0.50326%0.258SS..  trans-94.6149.7177.657.70000112.2D253 R257D253-T255 HydrophobicContact CB-CG2 4.14Å; D253-T255 PolarHBondContact O-N 3.19Å; T255-R257 PolarHBondContact O-N 3.4Å; T255-R257 PolarHBondContact O-NE 2.73Å; T255-R257 PolarHBondContact O-NH2 3.47Å; T255-R257 PolarHBondContact OG1-NH2 2.88Å
256E97.2Very high96.2Very high89 Ų8956.2 Ų56.242%0.41628%0.279SS..  trans-59.6129.4178.6-163.4-176.7147.800111.2S274 T275 R338E256-S274 PolarHBondContact OE1-OG 2.99Å; E256-T275 CarbonylContact C-O 3.51Å; E256-T275 VanDerWaalsContact CA-O 3.31Å; E256-T275 WeakPolarHBondContact CA-O 3.31Å; E256-R338 VanDerWaalsContact CD-NE 3.32Å; E256-R338 WeakPolarHBondContact OE1-CD 3.3Å; E256-R338 IonicContact OE1-CZ 3.82Å; E256-R338 IonicContact OE1-NE 3.79Å; E256-R338 PolarHBondContact OE1-NE 2.97Å; E256-R338 IonicContact OE2-CZ 3.24Å; E256-R338 IonicContact OE2-NE 2.91Å; E256-R338 PolarHBondContact OE2-NE 2.87Å; E256-R338 IonicContact OE2-NH2 3.98Å; E256-R338 PolarHBondContact OE2-NH2 2.93Å; E256-R338 VanDerWaalsContact OE2-NH2 3.08Å
257R97.9Very high96.2Very high61 Ų6156.3 Ų56.323%0.2328%0.281CS..EExtended strand (participates in β ladder)trans-144.5160.317966.1-160.267.1-157.92.3111.2L247 D253 T255 A259 S274 T275L247-R257 WeakPolarHBondContact O-CD 3.42Å; L247-R257 PolarHBondContact O-NH1 3.41Å; D253-R257 PolarHBondContact O-NH2 3.03Å; T255-R257 PolarHBondContact O-N 3.4Å; T255-R257 PolarHBondContact O-NE 2.73Å; T255-R257 PolarHBondContact O-NH2 3.47Å; T255-R257 PolarHBondContact OG1-NH2 2.88Å; R257-A259 PolarHBondContact O-N 3.47Å; R257-S274 CarbonylContact O-C 3.51Å; R257-S274 WeakPolarHBondContact O-CA 3.43Å; R257-S274 WeakPolarHBondContact O-CB 3.39Å; R257-T275 PolarHBondContact N-O 3.09Å; R257-T275 PolarHBondContact O-N 3.02Å
258H98.4Very high96.1Very high77 Ų7755.7 Ų55.736%0.35628%0.278SS..EExtended strand (participates in β ladder)trans-66.4130.4169-175.990.1000109.8S196 A260S196-H258 WeakPolarHBondContact CB-O 3.19Å; S196-H258 PolarHBondContact OG-CD2 2.94Å; H258-A260 PolarHBondContact CE1-O 3.09Å; H258-A260 PolarHBondContact NE2-O 2.84Å
259A98.7Very high96.3Very high0 Ų055.3 Ų55.30%027%0.274CS..EExtended strand (participates in β ladder)trans-105.8-51.2-177.400000111.8I195 S196 L247 R257 V273 T275I195-A259 WeakPolarHBondContact CA-O 3.35Å; I195-A259 WeakPolarHBondContact CG2-O 3.46Å; S196-A259 PolarHBondContact N-O 3.05Å; L247-A259 HydrophobicContact CD1-CB 3.63Å; L247-A259 HydrophobicContact CD2-CB 4.1Å; R257-A259 PolarHBondContact O-N 3.47Å; A259-V273 HydrophobicContact CB-CB 4.46Å; A259-V273 HydrophobicContact CB-CG1 4.29Å; A259-V273 WeakPolarHBondContact CB-O 3.43Å; A259-V273 PolarHBondContact N-O 3.34Å; A259-T275 HydrophobicContact CB-CG2 4.01Å
260A98.9Very high96.6Very high0 Ų052.2 Ų52.20%025%0.253CS..EExtended strand (participates in β ladder)trans-155.4157.5-174.600000112S194 I195 H258 V273 L308S194-A260 CarbonylContact O-C 3.46Å; S194-A260 VanDerWaalsContact O-CA 3.24Å; S194-A260 WeakPolarHBondContact O-CA 3.43Å; I195-A260 HydrophobicContact CG1-CB 4.18Å; H258-A260 PolarHBondContact CE1-O 3.09Å; H258-A260 PolarHBondContact NE2-O 2.84Å; A260-V273 PolarHBondContact N-O 2.89Å; A260-V273 PolarHBondContact O-N 3.28Å; A260-L308 HydrophobicContact CB-CD1 4Å; A260-L308 HydrophobicContact CB-CD2 4.07Å
261R98.9Very high96.9Very high55 Ų5550.4 Ų50.421%0.20824%0.241CC..EExtended strand (participates in β ladder)trans-133.7134169178.8178.5-177.1-73.7-1.6109.1S194 V270 L271 E272S194-R261 PolarHBondContact N-O 2.85Å; S194-R261 PolarHBondContact O-N 3.34Å; S194-R261 PolarHBondContact OG-O 2.95Å; R261-V270 HydrophobicContact CG-CG1 4.03Å; R261-L271 CarbonylContact C-O 3.56Å; R261-L271 WeakPolarHBondContact CA-O 3.46Å; R261-E272 HydrophobicContact CB-CG 4.29Å; R261-E272 HydrophobicContact CG-CG 3.92Å
262V98.9Very high97.2Very high0 Ų042 Ų420%021%0.212CC..EExtended strand (participates in β ladder)trans-126.9129.6174.2-169.90000109.3L180 H191 E192 V193 V270 L271 F306 L308L180-V262 HydrophobicContact CD1-CB 4.05Å; L180-V262 HydrophobicContact CD1-CG1 3.88Å; L180-V262 VanDerWaalsContact CD1-O 3.27Å; L180-V262 WeakPolarHBondContact CD1-O 3.27Å; H191-V262 HydrophobicContact CB-CG1 3.98Å; E192-V262 CarbonylContact O-C 3.55Å; E192-V262 VanDerWaalsContact O-CA 3.28Å; E192-V262 WeakPolarHBondContact O-CA 3.31Å; V193-V262 HydrophobicContact CG1-CG2 4.49Å; V193-V262 HydrophobicContact CG2-CB 4.38Å; V193-V262 HydrophobicContact CG2-CG1 3.77Å; V193-V262 HydrophobicContact CG2-CG2 3.93Å; V262-V270 CarbonylContact O-C 3.55Å; V262-V270 VanDerWaalsContact O-CA 3.31Å; V262-V270 WeakPolarHBondContact O-CA 3.5Å; V262-L271 PolarHBondContact N-O 2.62Å; V262-L271 PolarHBondContact O-N 2.91Å; V262-F306 HydrophobicContact CB-CE2 4.34Å; V262-F306 HydrophobicContact CB-CZ 3.88Å; V262-F306 HydrophobicContact CG1-CE1 3.8Å; V262-F306 HydrophobicContact CG1-CE2 4.37Å; V262-F306 HydrophobicContact CG1-CZ 3.59Å; V262-F306 HydrophobicContact CG2-CE2 3.81Å; V262-F306 HydrophobicContact CG2-CZ 3.85Å; V262-L308 HydrophobicContact CG2-CD1 3.96Å
263L98.9Very high97.5Very high19 Ų1938.7 Ų38.710%0.09919%0.194CC..EExtended strand (participates in β ladder)trans-119.8138.5176.3162.964.4000108.9H191 E192 P265 V270 V344H191-L263 CarbonylContact C-O 3.51Å; H191-L263 WeakPolarHBondContact CA-O 3.06Å; E192-L263 HydrophobicContact CB-CB 4.4Å; E192-L263 PolarHBondContact N-O 3.08Å; E192-L263 PolarHBondContact O-N 3.23Å; L263-P265 HydrophobicContact CD2-CG 4.34Å; L263-P265 HydrophobicContact CG-CG 4.13Å; L263-V270 HydrophobicContact CB-CG2 4.26Å; L263-V270 HydrophobicContact CD1-CG2 3.63Å; L263-V270 HydrophobicContact CG-CG2 4.48Å; L263-V344 HydrophobicContact CD1-CG2 3.52Å; L263-V344 HydrophobicContact CD2-CG2 4.43Å
264H98.8Very high98Very high12 Ų1233.4 Ų33.46%0.05617%0.168CC..EExtended strand (participates in β ladder)trans-111.596.9164.8172.7-119.4000109.4L180 A181 D190 H191 P266 S267 G268 R269L180-H264 HydrophobicContact CB-CB 3.65Å; L180-H264 HydrophobicContact CD1-CB 4.43Å; A181-H264 VanDerWaalsContact CA-CE1 3.43Å; A181-H264 WeakPolarHBondContact CA-CE1 3.42Å; A181-H264 VanDerWaalsContact CA-ND1 3.34Å; A181-H264 WeakPolarHBondContact CA-ND1 3.46Å; A181-H264 WeakPolarHBondContact CB-CE1 3.32Å; D190-H264 IonicContact OD1-CD2 3.83Å; D190-H264 PolarHBondContact OD1-CD2 3.04Å; D190-H264 VanDerWaalsContact OD1-CD2 3.24Å; D190-H264 IonicContact OD1-NE2 2.8Å; D190-H264 IonicContact OD2-CD2 3.54Å; D190-H264 IonicContact OD2-NE2 2.69Å; D190-H264 PolarHBondContact OD2-NE2 3.44Å; H191-H264 AromaticContact CE1-CD2 3.97Å; H264-P266 WeakPolarHBondContact NE2-CD 3.44Å; H264-P266 WeakPolarHBondContact NE2-CG 3.4Å; H264-S267 WeakPolarHBondContact ND1-CB 3.42Å; H264-S267 PolarHBondContact ND1-N 2.87Å; H264-S267 PolarHBondContact ND1-OG 3.03Å; H264-S267 PolarHBondContact O-N 3.06Å; H264-S267 VanDerWaalsContact O-N 3.12Å; H264-S267 PolarHBondContact O-OG 2.95Å; H264-S267 VanDerWaalsContact O-OG 3.06Å; H264-G268 PolarHBondContact O-N 3.01Å; H264-R269 PolarHBondContact N-O 2.97Å
265P98.3Very high98.3Very high49 Ų4929.4 Ų29.432%0.31815%0.153SC..THydrogen-bonded Turntrans-55.5-39.9-170.6-22.731.3000115.2K47 D190 E192 L263 S267 G268K47-P265 PolarHBondContact NZ-O 2.96Å; D190-P265 WeakPolarHBondContact O-CD 3.42Å; E192-P265 HydrophobicContact CG-CG 4.16Å; L263-P265 HydrophobicContact CD2-CG 4.34Å; L263-P265 HydrophobicContact CG-CG 4.13Å; P265-S267 VanDerWaalsContact C-N 3.35Å; P265-S267 PolarHBondContact O-N 2.84Å; P265-G268 PolarHBondContact O-N 3.16Å
266P97.8Very high98.5Very high72 Ų7226 Ų2647%0.46813%0.132SC..THydrogen-bonded Turntrans-58.2-43.2176.6-26.534.5000113.3K47 H264K47-P266 WeakPolarHBondContact CE-O 3.43Å; K47-P266 PolarHBondContact NZ-O 2.82Å; H264-P266 WeakPolarHBondContact NE2-CD 3.44Å; H264-P266 WeakPolarHBondContact NE2-CG 3.4Å
267S98Very high98.6Very high7 Ų721.9 Ų21.95%0.04911%0.113CC..THydrogen-bonded Turntrans-83.1-23.1178.171.80000114.4G46 K47 L180 H264 P265 R269G46-S267 CarbonylContact C-O 3.59Å; G46-S267 WeakPolarHBondContact CA-O 3.22Å; K47-S267 WeakPolarHBondContact CG-O 3.39Å; K47-S267 PolarHBondContact N-O 2.86Å; L180-S267 PolarHBondContact O-OG 2.82Å; H264-S267 WeakPolarHBondContact ND1-CB 3.42Å; H264-S267 PolarHBondContact ND1-N 2.87Å; H264-S267 PolarHBondContact ND1-OG 3.03Å; H264-S267 PolarHBondContact O-N 3.06Å; H264-S267 VanDerWaalsContact O-N 3.12Å; H264-S267 PolarHBondContact O-OG 2.95Å; H264-S267 VanDerWaalsContact O-OG 3.06Å; P265-S267 VanDerWaalsContact C-N 3.35Å; P265-S267 PolarHBondContact O-N 2.84Å; S267-R269 PolarHBondContact O-N 2.92Å; S267-R269 WeakPolarHBondContact OG-CB 3.28Å; S267-R269 WeakPolarHBondContact OG-CG 3.35Å; S267-R269 PolarHBondContact OG-N 3.33Å
268G98.3Very high98.6Very high1 Ų119 Ų191%0.0110%0.102CC..THydrogen-bonded Turntrans75-2.2-168.600000114.5H264 P265 T343 V344H264-G268 PolarHBondContact O-N 3.01Å; P265-G268 PolarHBondContact O-N 3.16Å; G268-T343 CarbonylContact O-C 3.57Å; G268-T343 VanDerWaalsContact O-CA 3.28Å; G268-T343 WeakPolarHBondContact O-CA 3.49Å; G268-V344 PolarHBondContact O-N 3.32Å
269R98.6Very high98.6Very high4 Ų415.4 Ų15.42%0.0159%0.085CC..EExtended strand (participates in β ladder)trans-70138.6-179.7-64.1-169.4-171.992.38.5111.7C44 R45 Q50 E52 L180 H264 S267C44-R269 PolarHBondContact O-NE 2.86Å; C44-R269 VanDerWaalsContact O-NE 3.08Å; R45-R269 WeakPolarHBondContact O-CG 3.35Å; Q50-R269 PolarHBondContact O-NH2 2.9Å; Q50-R269 VanDerWaalsContact O-NH2 3.09Å; E52-R269 VanDerWaalsContact CB-CZ 3.48Å; L180-R269 HydrophobicContact CB-CB 4.18Å; L180-R269 WeakPolarHBondContact O-CD 3.34Å; L180-R269 PolarHBondContact O-NH1 2.74Å; H264-R269 PolarHBondContact N-O 2.97Å; S267-R269 PolarHBondContact O-N 2.92Å; S267-R269 WeakPolarHBondContact OG-CB 3.28Å; S267-R269 WeakPolarHBondContact OG-CG 3.35Å; S267-R269 PolarHBondContact OG-N 3.33Å
270V98.8Very high98.7Very high2 Ų215.4 Ų15.41%0.0129%0.085CC..EExtended strand (participates in β ladder)trans-125.9135.4176.8178.80000109.3R261 V262 L263 E272 F341 T342 V344R261-V270 HydrophobicContact CG-CG1 4.03Å; V262-V270 CarbonylContact O-C 3.55Å; V262-V270 VanDerWaalsContact O-CA 3.31Å; V262-V270 WeakPolarHBondContact O-CA 3.5Å; L263-V270 HydrophobicContact CB-CG2 4.26Å; L263-V270 HydrophobicContact CD1-CG2 3.63Å; L263-V270 HydrophobicContact CG-CG2 4.48Å; V270-E272 HydrophobicContact CG1-CG 3.97Å; V270-F341 WeakPolarHBondContact O-CA 3.41Å; V270-T342 WeakPolarHBondContact CB-OG1 3.02Å; V270-T342 PolarHBondContact N-O 2.71Å; V270-T342 PolarHBondContact O-N 2.84Å; V270-V344 HydrophobicContact CG2-CG1 3.85Å; V270-V344 HydrophobicContact CG2-CG2 4.14Å
271L98.9Very high98.7Very high0 Ų015.6 Ų15.60%09%0.086CC..EExtended strand (participates in β ladder)trans-111.5118.9165.4168.759.2000108.5F178 L180 R261 V262 V273 F306 L308 F339 F341F178-L271 HydrophobicContact CD1-CD2 4Å; F178-L271 HydrophobicContact CD2-CD2 4.16Å; F178-L271 HydrophobicContact CE1-CD2 4.17Å; F178-L271 HydrophobicContact CE2-CD2 4.32Å; F178-L271 HydrophobicContact CG-CD2 4Å; F178-L271 HydrophobicContact CZ-CD2 4.32Å; L180-L271 HydrophobicContact CD1-CB 4.21Å; L180-L271 HydrophobicContact CD2-CB 3.95Å; R261-L271 CarbonylContact C-O 3.56Å; R261-L271 WeakPolarHBondContact CA-O 3.46Å; V262-L271 PolarHBondContact N-O 2.62Å; V262-L271 PolarHBondContact O-N 2.91Å; L271-V273 HydrophobicContact CD1-CG2 4.06Å; L271-V273 HydrophobicContact CD2-CG2 4.32Å; L271-V273 HydrophobicContact CG-CG2 4.01Å; L271-F306 HydrophobicContact CD2-CE2 4.27Å; L271-F306 HydrophobicContact CD2-CZ 4.5Å; L271-L308 HydrophobicContact CD2-CD1 4.4Å; L271-F339 HydrophobicContact CD1-CB 3.93Å; L271-F339 HydrophobicContact CD1-CD1 4.16Å; L271-F341 HydrophobicContact CD1-CD1 4.05Å; L271-F341 HydrophobicContact CD1-CE1 3.67Å; L271-F341 HydrophobicContact CD1-CZ 4.17Å
272E98.9Very high98.7Very high65 Ų6513 Ų1330%0.3048%0.076SC..EExtended strand (participates in β ladder)trans-106.8136167-66.9-177.8121.600109.7R261 V270 T340R261-E272 HydrophobicContact CB-CG 4.29Å; R261-E272 HydrophobicContact CG-CG 3.92Å; V270-E272 HydrophobicContact CG1-CG 3.97Å; E272-T340 PolarHBondContact N-O 3.01Å; E272-T340 PolarHBondContact O-N 2.9Å
273V98.9Very high98.7Very high1 Ų113.6 Ų13.61%0.0068%0.079CC..EExtended strand (participates in β ladder)trans-118.3123.5179.4-175.40000109.2A259 A260 L271 L308 T310 T337 R338 F339A259-V273 HydrophobicContact CB-CB 4.46Å; A259-V273 HydrophobicContact CB-CG1 4.29Å; A259-V273 WeakPolarHBondContact CB-O 3.43Å; A259-V273 PolarHBondContact N-O 3.34Å; A260-V273 PolarHBondContact N-O 2.89Å; A260-V273 PolarHBondContact O-N 3.28Å; L271-V273 HydrophobicContact CD1-CG2 4.06Å; L271-V273 HydrophobicContact CD2-CG2 4.32Å; L271-V273 HydrophobicContact CG-CG2 4.01Å; V273-L308 HydrophobicContact CG2-CD1 3.86Å; V273-T310 HydrophobicContact CG1-CG2 3.88Å; V273-T337 HydrophobicContact CG1-CG2 3.94Å; V273-R338 VanDerWaalsContact CA-O 3.28Å; V273-R338 WeakPolarHBondContact CA-O 3.11Å; V273-F339 HydrophobicContact CG1-CE1 4.44Å; V273-F339 HydrophobicContact CG2-CD1 3.94Å; V273-F339 HydrophobicContact CG2-CE1 4.3Å
274S98.9Very high98.7Very high22 Ų2212.7 Ų12.715%0.1547%0.074CC..EExtended strand (participates in β ladder)trans-112.7150.3163.169.50000110.4E256 R257 T337 R338E256-S274 PolarHBondContact OE1-OG 2.99Å; R257-S274 CarbonylContact O-C 3.51Å; R257-S274 WeakPolarHBondContact O-CA 3.43Å; R257-S274 WeakPolarHBondContact O-CB 3.39Å; S274-T337 CarbonylContact O-C 3.59Å; S274-T337 WeakPolarHBondContact O-CA 3.39Å; S274-R338 PolarHBondContact N-O 3.1Å; S274-R338 PolarHBondContact O-N 3.05Å; S274-R338 WeakPolarHBondContact OG-CB 3.39Å
275T98.9Very high98.6Very high0 Ų012.1 Ų12.10%07%0.072CC..EExtended strand (participates in β ladder)trans-156.9155.9179.9-169.20000112.6L247 E256 R257 A259 Q277 T310 V336 T337L247-T275 HydrophobicContact CD1-CG2 3.6Å; E256-T275 CarbonylContact C-O 3.51Å; E256-T275 VanDerWaalsContact CA-O 3.31Å; E256-T275 WeakPolarHBondContact CA-O 3.31Å; R257-T275 PolarHBondContact N-O 3.09Å; R257-T275 PolarHBondContact O-N 3.02Å; A259-T275 HydrophobicContact CB-CG2 4.01Å; T275-Q277 HydrophobicContact CG2-CB 4.1Å; T275-Q277 PolarHBondContact OG1-N 3.15Å; T275-Q277 VanDerWaalsContact OG1-N 3.09Å; T275-T310 HydrophobicContact CG2-CG2 3.68Å; T275-T310 WeakPolarHBondContact OG1-CB 3.4Å; T275-V336 CarbonylContact C-O 3.54Å; T275-V336 VanDerWaalsContact CA-O 3.27Å; T275-V336 WeakPolarHBondContact CA-O 3.18Å; T275-V336 PolarHBondContact OG1-O 2.87Å; T275-V336 VanDerWaalsContact OG1-O 3.05Å; T275-T337 PolarHBondContact OG1-OG1 3.13Å
276S98.5Very high98.6Very high11 Ų1110.4 Ų10.48%0.0776%0.059CC..SBendtrans-84.6-9.1166.556.20000113.7W254 H335 V336W254-S276 CarbonylContact C-O 3.57Å; W254-S276 WeakPolarHBondContact CB-O 3.26Å; S276-H335 WeakPolarHBondContact OG-CA 3.36Å; S276-H335 PolarHBondContact OG-ND1 3.13Å; S276-V336 PolarHBondContact N-O 2.81Å; S276-V336 PolarHBondContact OG-N 2.87Å; S276-V336 PolarHBondContact OG-O 3.12Å
277Q98.6Very high98.5Very high2 Ų210.2 Ų10.21%0.0096%0.057CC..SBendtrans-73.3149.4-177.6-70.5-86.3-125.700112.4L172 T275 G279 Q311 Y333 H335L172-Q277 PolarHBondContact O-OE1 2.84Å; T275-Q277 HydrophobicContact CG2-CB 4.1Å; T275-Q277 PolarHBondContact OG1-N 3.15Å; T275-Q277 VanDerWaalsContact OG1-N 3.09Å; Q277-G279 VanDerWaalsContact C-N 3.27Å; Q277-G279 PolarHBondContact O-N 3.17Å; Q277-Q311 VanDerWaalsContact OE1-CA 3.24Å; Q277-Y333 PolarHBondContact OE1-OH 2.77Å; Q277-H335 HydrophobicContact CG-CB 4.42Å; Q277-H335 PolarHBondContact NE2-CE1 3.28Å; Q277-H335 PolarHBondContact NE2-ND1 3.31Å; Q277-H335 PolarHBondContact NE2-NE2 2.91Å
278P98.4Very high98.5Very high1 Ų110 Ų101%0.0066%0.055CC..SBendtrans-79.1-9.4-177.434.7-38.7000113.3L247 C248 W254 Q311 N312 W313 P323L247-P278 PolarHBondContact N-O 3.19Å; C248-P278 PolarHBondContact N-O 2.94Å; C248-P278 VanDerWaalsContact SG-CA 3.52Å; C248-P278 WeakPolarHBondContact SG-CB 3.24Å; W254-P278 HydrophobicContact CZ2-CG 3.88Å; P278-Q311 WeakPolarHBondContact CD-O 3.47Å; P278-N312 HydrophobicContact CG-CB 4.23Å; P278-N312 WeakPolarHBondContact CG-OD1 3.24Å; P278-W313 PolarHBondContact O-NE1 2.81Å; P278-P323 HydrophobicContact CB-CG 3.98Å; P278-P323 HydrophobicContact CG-CB 4.28Å; P278-P323 HydrophobicContact CG-CG 4.03Å
279G98.8Very high98.4Very high0 Ų015.4 Ų15.40%08%0.084CC..EExtended strand (participates in β ladder)trans-146.9167.818000000113.6F245 Q277 T310 Q311F245-G279 WeakPolarHBondContact O-CA 3.29Å; Q277-G279 VanDerWaalsContact C-N 3.27Å; Q277-G279 PolarHBondContact O-N 3.17Å; G279-T310 WeakPolarHBondContact O-CA 3.32Å; G279-Q311 CarbonylContact C-O 3.55Å; G279-Q311 WeakPolarHBondContact CA-O 3.08Å; G279-Q311 PolarHBondContact N-O 3.24Å; G279-Q311 PolarHBondContact O-N 2.95Å; G279-Q311 VanDerWaalsContact O-O 3.07Å
280V98.9Very high98.2Very high0 Ų016.4 Ų16.40%010%0.095CC..EExtended strand (participates in β ladder)trans-137.2125.1169.960.70000109.5I195 N244 F245 L247 F282 L308 E309 T310I195-V280 HydrophobicContact CG2-CG1 3.92Å; N244-V280 WeakPolarHBondContact CA-O 3.36Å; F245-V280 HydrophobicContact CB-CG1 3.94Å; F245-V280 PolarHBondContact N-O 2.94Å; F245-V280 PolarHBondContact O-N 2.82Å; L247-V280 HydrophobicContact CD1-CB 4.25Å; L247-V280 HydrophobicContact CD1-CG1 4.29Å; L247-V280 HydrophobicContact CD2-CG1 3.93Å; L247-V280 HydrophobicContact CG-CG1 4.21Å; V280-F282 PolarHBondContact O-N 2.96Å; V280-L308 HydrophobicContact CG2-CB 4.07Å; V280-L308 HydrophobicContact CG2-CD2 3.97Å; V280-E309 CarbonylContact C-O 3.46Å; V280-E309 WeakPolarHBondContact CA-O 3.47Å; V280-T310 HydrophobicContact CG2-CG2 4.37Å
281Q98.9Very high98.1Very high4 Ų420.7 Ų20.72%0.01913%0.125CC..EExtended strand (participates in β ladder)trans-74.3119.7166.5-16670.213.900107.9D242 L308 E309D242-Q281 PolarHBondContact O-NE2 3.02Å; D242-Q281 VanDerWaalsContact O-NE2 3.16Å; D242-Q281 PolarHBondContact OD1-NE2 3.18Å; Q281-L308 WeakPolarHBondContact O-CA 3.44Å; Q281-E309 HydrophobicContact CB-CB 3.88Å; Q281-E309 HydrophobicContact CB-CG 4.37Å; Q281-E309 PolarHBondContact N-O 3.2Å; Q281-E309 PolarHBondContact O-N 3.48Å
282F98.9Very high98Very high0 Ų021.5 Ų21.50%013%0.13CC..EExtended strand (participates in β ladder)trans-102.7109.3167.6-177-134.9000108.8V193 I195 L223 V229 F241 H243 F245 V280 T284 F306 L308V193-F282 HydrophobicContact CB-CZ 4.5Å; V193-F282 HydrophobicContact CG1-CE1 4.29Å; V193-F282 HydrophobicContact CG1-CE2 4.49Å; V193-F282 HydrophobicContact CG1-CZ 4.05Å; V193-F282 HydrophobicContact CG2-CZ 4.05Å; I195-F282 HydrophobicContact CD1-CB 3.79Å; I195-F282 HydrophobicContact CD1-CD1 3.95Å; I195-F282 HydrophobicContact CD1-CD2 4.5Å; I195-F282 HydrophobicContact CD1-CG 3.84Å; L223-F282 HydrophobicContact CD1-CD1 3.88Å; L223-F282 HydrophobicContact CD1-CE1 3.94Å; V229-F282 HydrophobicContact CG2-CZ 4.01Å; F241-F282 CarbonylContact C-O 3.39Å; F241-F282 HydrophobicContact CB-CD1 3.77Å; F241-F282 HydrophobicContact CB-CE1 4.13Å; F241-F282 HydrophobicContact CB-CG 4.45Å; F241-F282 WeakPolarHBondContact CB-O 3.27Å; F241-F282 HydrophobicContact CD1-CD1 4.21Å; F241-F282 AromaticContact CD2-CD1 3.9Å; F241-F282 HydrophobicContact CD2-CD1 3.9Å; F241-F282 AromaticContact CD2-CE1 3.53Å; F241-F282 HydrophobicContact CD2-CE1 3.53Å; F241-F282 AromaticContact CE2-CE1 4Å; F241-F282 HydrophobicContact CE2-CE1 4Å; F241-F282 AromaticContact CG-CD1 3.71Å; F241-F282 HydrophobicContact CG-CD1 3.71Å; F241-F282 AromaticContact CG-CE1 3.86Å; F241-F282 HydrophobicContact CG-CE1 3.86Å; H243-F282 PolarHBondContact N-O 2.85Å; H243-F282 PolarHBondContact O-N 3.41Å; F245-F282 HydrophobicContact CD2-CB 3.93Å; F245-F282 HydrophobicContact CE2-CB 3.79Å; F245-F282 HydrophobicContact CE2-CD1 4.23Å; V280-F282 PolarHBondContact O-N 2.96Å; F282-T284 HydrophobicContact CE1-CG2 4.04Å; F282-T284 HydrophobicContact CE2-CG2 4.2Å; F282-T284 HydrophobicContact CZ-CG2 3.74Å; F282-F306 HydrophobicContact CE2-CB 3.78Å; F282-F306 HydrophobicContact CE2-CD2 4.22Å; F282-F306 HydrophobicContact CE2-CG 4.16Å; F282-L308 HydrophobicContact CB-CD2 4.44Å; F282-L308 HydrophobicContact CD2-CD2 3.72Å; F282-L308 HydrophobicContact CD2-CG 4.49Å; F282-L308 HydrophobicContact CE2-CD2 4.42Å; F282-L308 HydrophobicContact CG-CD2 4.4Å
283Y98.9Very high97.8Very high14 Ų1427.8 Ų27.86%0.05515%0.151CC..EExtended strand (participates in β ladder)trans-120.9124.6-177.8170.1-120.4000110.7Y177 F241 D242 A285 N286 V287 F306 C307Y177-Y283 HydrophobicContact CE1-CD1 4.14Å; Y177-Y283 AromaticContact CE1-CE1 3.67Å; Y177-Y283 HydrophobicContact CE1-CE1 3.67Å; Y177-Y283 AromaticContact CZ-CE1 3.98Å; F241-Y283 VanDerWaalsContact O-CA 3.31Å; F241-Y283 WeakPolarHBondContact O-CA 3.32Å; D242-Y283 HydrophobicContact CB-CD2 3.85Å; D242-Y283 HydrophobicContact CB-CE2 4.46Å; Y283-A285 VanDerWaalsContact CE1-CA 3.46Å; Y283-A285 HydrophobicContact CE1-CB 4.47Å; Y283-A285 PolarHBondContact O-N 3.38Å; Y283-A285 VanDerWaalsContact OH-C 3.27Å; Y283-A285 WeakPolarHBondContact OH-CA 3.09Å; Y283-N286 HydrophobicContact CE2-CB 3.87Å; Y283-N286 VanDerWaalsContact CE2-N 3.31Å; Y283-N286 WeakPolarHBondContact CE2-ND2 3.44Å; Y283-N286 VanDerWaalsContact CZ-N 3.32Å; Y283-N286 PolarHBondContact OH-N 3.35Å; Y283-V287 VanDerWaalsContact OH-CG2 3.29Å; Y283-V287 WeakPolarHBondContact OH-CG2 3.43Å; Y283-V287 PolarHBondContact OH-N 2.82Å; Y283-F306 CarbonylContact O-C 3.56Å; Y283-F306 WeakPolarHBondContact O-CA 3.36Å; Y283-C307 HydrophobicContact CD1-CB 4.42Å; Y283-C307 PolarHBondContact N-O 3.08Å; Y283-C307 PolarHBondContact O-N 3.49Å
284T98.8Very high97.7Very high0 Ų027.9 Ų27.90%015%0.152CC..  trans-9734-175.547.20000113.6I188 L233 F241 F282 N286 H303 A305I188-T284 HydrophobicContact CD1-CG2 3.91Å; L233-T284 HydrophobicContact CD2-CG2 4.29Å; F241-T284 HydrophobicContact CB-CG2 4.09Å; F241-T284 HydrophobicContact CD2-CG2 4.11Å; F241-T284 PolarHBondContact N-OG1 3.03Å; F241-T284 PolarHBondContact O-N 2.89Å; F241-T284 PolarHBondContact O-OG1 3.25Å; F282-T284 HydrophobicContact CE1-CG2 4.04Å; F282-T284 HydrophobicContact CE2-CG2 4.2Å; F282-T284 HydrophobicContact CZ-CG2 3.74Å; T284-N286 VanDerWaalsContact C-N 3.27Å; T284-N286 PolarHBondContact O-N 3.4Å; T284-N286 PolarHBondContact O-OD1 2.75Å; T284-N286 PolarHBondContact OG1-OD1 2.89Å; T284-H303 WeakPolarHBondContact O-CA 3.48Å; T284-H303 PolarHBondContact O-CD2 3.47Å; T284-A305 CarbonylContact C-O 3.54Å
285A98.1Very high97.7Very high0 Ų027.1 Ų27.10%015%0.146CC..  trans55.138.6175.900000114.3Y177 Y283 V287 L288 H303 A305Y177-A285 HydrophobicContact CD1-CB 4.11Å; Y177-A285 HydrophobicContact CE1-CB 4.07Å; Y283-A285 VanDerWaalsContact CE1-CA 3.46Å; Y283-A285 HydrophobicContact CE1-CB 4.47Å; Y283-A285 PolarHBondContact O-N 3.38Å; Y283-A285 VanDerWaalsContact OH-C 3.27Å; Y283-A285 WeakPolarHBondContact OH-CA 3.09Å; A285-V287 VanDerWaalsContact C-N 3.26Å; A285-V287 PolarHBondContact O-N 2.87Å; A285-L288 HydrophobicContact CB-CD1 3.77Å; A285-L288 HydrophobicContact CB-CG 4.01Å; A285-L288 PolarHBondContact O-N 2.73Å; A285-H303 PolarHBondContact O-N 2.94Å; A285-A305 WeakPolarHBondContact CB-O 3.48Å
286N98.1Very high97.6Very high12 Ų1230.3 Ų30.36%0.06418%0.179CC..THydrogen-bonded Turntrans-61.3-28.7-169.9-53.1-30.7000114.6L239 G240 F241 Y283 T284 H303L239-N286 HydrophobicContact CB-CB 3.8Å; G240-N286 WeakPolarHBondContact CA-OD1 3.21Å; F241-N286 PolarHBondContact O-ND2 3.07Å; Y283-N286 HydrophobicContact CE2-CB 3.87Å; Y283-N286 VanDerWaalsContact CE2-N 3.31Å; Y283-N286 WeakPolarHBondContact CE2-ND2 3.44Å; Y283-N286 VanDerWaalsContact CZ-N 3.32Å; Y283-N286 PolarHBondContact OH-N 3.35Å; T284-N286 VanDerWaalsContact C-N 3.27Å; T284-N286 PolarHBondContact O-N 3.4Å; T284-N286 PolarHBondContact O-OD1 2.75Å; T284-N286 PolarHBondContact OG1-OD1 2.89Å; N286-H303 PolarHBondContact OD1-NE2 3.46Å
287V95.3Very high97.5Very high68 Ų6831.4 Ų31.441%0.41219%0.192SC..THydrogen-bonded Turntrans-108.99.3-173.8-54.80000114.1R69 Y283 A285R69-V287 PolarHBondContact NH2-O 2.91Å; Y283-V287 VanDerWaalsContact OH-CG2 3.29Å; Y283-V287 WeakPolarHBondContact OH-CG2 3.43Å; Y283-V287 PolarHBondContact OH-N 2.82Å; A285-V287 VanDerWaalsContact C-N 3.26Å; A285-V287 PolarHBondContact O-N 2.87Å
288L97.5Very high97.4Very high4 Ų433.1 Ų33.12%0.02120%0.202CC..  trans-70.9131.9165.5-60.7-170.1000108.3L56 R69 Y177 A285 I292 G301 K302L56-L288 HydrophobicContact CD1-CD1 3.98Å; R69-L288 HydrophobicContact CB-CD2 4.41Å; R69-L288 HydrophobicContact CG-CD2 3.95Å; Y177-L288 HydrophobicContact CD1-CD1 4.37Å; Y177-L288 HydrophobicContact CE1-CD1 4.29Å; A285-L288 HydrophobicContact CB-CD1 3.77Å; A285-L288 HydrophobicContact CB-CG 4.01Å; A285-L288 PolarHBondContact O-N 2.73Å; L288-I292 HydrophobicContact CD2-CD1 4.14Å; L288-G301 WeakPolarHBondContact CB-O 3.34Å; L288-G301 CarbonylContact O-C 3.57Å; L288-K302 WeakPolarHBondContact O-CA 3.29Å; L288-K302 WeakPolarHBondContact O-CB 3.36Å; L288-K302 PolarHBondContact O-N 2.86Å
289D95.8Very high97.3Very high113 Ų11337.5 Ų37.560%0.60423%0.229SC*.  trans-120.45.9-169.562.8-1000113.2S291D289-S291 VanDerWaalsContact C-N 3.32Å; D289-S291 WeakPolarHBondContact OD1-CB 3.33Å; D289-S291 PolarHBondContact OD1-N 2.85Å; D289-S291 PolarHBondContact OD1-OG 2.8Å
290G96.1Very high97.3Very high25 Ų2537.5 Ų37.526%0.25823%0.229SC..SBendtrans84.8-1.4-176.300000114.4I292 Y300G290-I292 VanDerWaalsContact C-N 3.34Å; G290-Y300 WeakPolarHBondContact CA-O 3.39Å; G290-Y300 PolarHBondContact N-O 2.91Å
291S95.7Very high97.3Very high92 Ų9238.5 Ų38.564%0.64324%0.239SC*.  trans-74.6-23.2179.865.60000113.7D289 R293D289-S291 VanDerWaalsContact C-N 3.32Å; D289-S291 WeakPolarHBondContact OD1-CB 3.33Å; D289-S291 PolarHBondContact OD1-N 2.85Å; D289-S291 PolarHBondContact OD1-OG 2.8Å; S291-R293 PolarHBondContact O-N 3.3Å
292I96.1Very high97.2Very high18 Ų1842.5 Ų42.59%0.09226%0.257CS..EExtended strand (participates in β ladder)trans-75.5121.3177.1-71.1167.8000109.5Y58 R69 L288 G290 T299 Y300Y58-I292 HydrophobicContact CD1-CG2 4.49Å; Y58-I292 HydrophobicContact CE1-CG2 3.57Å; R69-I292 HydrophobicContact CB-CD1 4.32Å; R69-I292 HydrophobicContact CG-CD1 3.61Å; L288-I292 HydrophobicContact CD2-CD1 4.14Å; G290-I292 VanDerWaalsContact C-N 3.34Å; I292-T299 VanDerWaalsContact O-CA 3.31Å; I292-T299 WeakPolarHBondContact O-CA 3.42Å; I292-Y300 HydrophobicContact CB-CD2 4.36Å; I292-Y300 HydrophobicContact CG2-CD2 3.57Å; I292-Y300 HydrophobicContact CG2-CE2 4.13Å; I292-Y300 HydrophobicContact CG2-CG 4.47Å; I292-Y300 PolarHBondContact O-N 3.06Å
293R96Very high97.2Very high196 Ų19643 Ų4374%0.7426%0.259SS*.EExtended strand (participates in β ladder)trans-9396.5168.3-169.3175.8-173.7-166.8-0.9109.3S291S291-R293 PolarHBondContact O-N 3.3Å
294G97.1Very high97.2Very high3 Ų342.4 Ų42.43%0.03126%0.257CS..  trans-85.2-159.6-17800000114.3G57 G297 V298G57-G294 CarbonylContact O-C 3.59Å; G57-G294 WeakPolarHBondContact O-CA 3.44Å; G294-G297 PolarHBondContact O-N 3.5Å; G294-G297 VanDerWaalsContact O-N 3.14Å; G294-V298 PolarHBondContact N-O 3.11Å
295K98.3Very high97.2Very high6 Ų642.4 Ų42.43%0.02626%0.257CS..G310 helixtrans-58.4137.3-178.2-71.3176.1-64.7-165.60112.3R40 D53 V55 G57 D59 Q183 G297 V298 Y300R40-K295 PolarHBondContact O-NZ 3.01Å; D53-K295 VanDerWaalsContact CG-NZ 3.31Å; D53-K295 IonicContact OD1-NZ 2.86Å; D53-K295 PolarHBondContact OD1-NZ 2.76Å; D53-K295 VanDerWaalsContact OD2-CE 3.24Å; D53-K295 WeakPolarHBondContact OD2-CE 3.14Å; D53-K295 IonicContact OD2-NZ 3.08Å; D53-K295 PolarHBondContact OD2-NZ 2.86Å; V55-K295 WeakPolarHBondContact O-CE 3.13Å; V55-K295 PolarHBondContact O-NZ 3.48Å; G57-K295 PolarHBondContact O-N 3.46Å; G57-K295 VanDerWaalsContact O-N 3.07Å; D59-K295 WeakPolarHBondContact OD2-CA 3.47Å; Q183-K295 PolarHBondContact NE2-O 2.87Å; K295-G297 PolarHBondContact O-N 2.83Å; K295-V298 WeakPolarHBondContact O-CG2 3.07Å; K295-V298 PolarHBondContact O-N 2.92Å; K295-Y300 PolarHBondContact N-OH 3.19Å
296G97.1Very high97.3Very high68 Ų6842.4 Ų42.470%0.70126%0.257SS*.G310 helixtrans66.214.5-177.700000113.7D59 V298D59-G296 PolarHBondContact OD2-N 2.9Å; G296-V298 VanDerWaalsContact C-N 3.29Å; G296-V298 PolarHBondContact O-N 2.93Å
297G95.2Very high97.3Very high33 Ų3341.9 Ų41.934%0.3425%0.254SS..G310 helixtrans77.19.5-176.800000115G294 K295G294-G297 PolarHBondContact O-N 3.5Å; G294-G297 VanDerWaalsContact O-N 3.14Å; K295-G297 PolarHBondContact O-N 2.83Å
298V97.1Very high97.5Very high38 Ų3838.7 Ų38.723%0.2324%0.235CC..  trans-64.4141.1176175.30000110.2G294 K295 G296 Y300G294-V298 PolarHBondContact N-O 3.11Å; K295-V298 WeakPolarHBondContact O-CG2 3.07Å; K295-V298 PolarHBondContact O-N 2.92Å; G296-V298 VanDerWaalsContact C-N 3.29Å; G296-V298 PolarHBondContact O-N 2.93Å; V298-Y300 HydrophobicContact CB-CE1 4.12Å; V298-Y300 HydrophobicContact CG1-CD1 3.91Å; V298-Y300 HydrophobicContact CG1-CE1 3.72Å
299T97.5Very high97.5Very high93 Ų9338.6 Ų38.657%0.57123%0.234SC*.EExtended strand (participates in β ladder)trans-95.4130.917154.40000111I292I292-T299 VanDerWaalsContact O-CA 3.31Å; I292-T299 WeakPolarHBondContact O-CA 3.42Å
300Y98.4Very high97.7Very high1 Ų133.3 Ų33.30%0.00421%0.206CC..EExtended strand (participates in β ladder)trans-95.2110.9179.8-55.4-38.4000111.8L56 G57 L71 Q183 G290 I292 K295 V298L56-Y300 HydrophobicContact CB-CD2 4.08Å; L56-Y300 HydrophobicContact CB-CE1 4.37Å; L56-Y300 HydrophobicContact CB-CE2 3.72Å; L56-Y300 HydrophobicContact CD1-CD1 4.12Å; L56-Y300 HydrophobicContact CD1-CD2 4.02Å; L56-Y300 HydrophobicContact CD1-CE2 4.45Å; L56-Y300 HydrophobicContact CD1-CG 3.84Å; L56-Y300 HydrophobicContact CD2-CD1 3.84Å; L56-Y300 HydrophobicContact CD2-CE1 3.65Å; L56-Y300 HydrophobicContact CD2-CG 4.37Å; L56-Y300 HydrophobicContact CG-CD1 4.42Å; L56-Y300 HydrophobicContact CG-CD2 4.49Å; L56-Y300 HydrophobicContact CG-CE1 4.39Å; L56-Y300 HydrophobicContact CG-CE2 4.44Å; L56-Y300 HydrophobicContact CG-CG 4.48Å; G57-Y300 PolarHBondContact N-OH 2.87Å; G57-Y300 WeakPolarHBondContact O-CE2 3.28Å; G57-Y300 PolarHBondContact O-OH 3.32Å; L71-Y300 HydrophobicContact CD1-CD2 4.3Å; L71-Y300 HydrophobicContact CD1-CE2 4.21Å; Q183-Y300 WeakPolarHBondContact O-CE1 3.43Å; Q183-Y300 VanDerWaalsContact OE1-CE1 3.26Å; Q183-Y300 PolarHBondContact OE1-OH 3.45Å; G290-Y300 WeakPolarHBondContact CA-O 3.39Å; G290-Y300 PolarHBondContact N-O 2.91Å; I292-Y300 HydrophobicContact CB-CD2 4.36Å; I292-Y300 HydrophobicContact CG2-CD2 3.57Å; I292-Y300 HydrophobicContact CG2-CE2 4.13Å; I292-Y300 HydrophobicContact CG2-CG 4.47Å; I292-Y300 PolarHBondContact O-N 3.06Å; K295-Y300 PolarHBondContact N-OH 3.19Å; V298-Y300 HydrophobicContact CB-CE1 4.12Å; V298-Y300 HydrophobicContact CG1-CD1 3.91Å; V298-Y300 HydrophobicContact CG1-CE1 3.72Å
301G98.2Very high97.8Very high21 Ų2132.1 Ų32.122%0.21619%0.194CC..  trans-99178.9-179.100000113.7L288 H303 S304L288-G301 WeakPolarHBondContact CB-O 3.34Å; L288-G301 CarbonylContact O-C 3.57Å; G301-H303 PolarHBondContact O-N 3.1Å; G301-S304 VanDerWaalsContact O-CB 3.27Å; G301-S304 WeakPolarHBondContact O-CB 3.46Å; G301-S304 PolarHBondContact O-N 2.83Å; G301-S304 VanDerWaalsContact O-N 3.07Å; G301-S304 PolarHBondContact O-OG 3.31Å; G301-S304 VanDerWaalsContact O-OG 3.07Å
302K98.2Very high98Very high88 Ų8827.9 Ų27.938%0.38316%0.164SC..THydrogen-bonded Turntrans-54.8129.9177.1175.2172.5175.4178.90109.7L239 L288 S304L239-K302 WeakPolarHBondContact O-CE 3.22Å; L239-K302 PolarHBondContact O-NZ 3.4Å; L239-K302 VanDerWaalsContact O-NZ 3.16Å; L288-K302 WeakPolarHBondContact O-CA 3.29Å; L288-K302 WeakPolarHBondContact O-CB 3.36Å; L288-K302 PolarHBondContact O-N 2.86Å; K302-S304 PolarHBondContact O-N 2.99Å
303H98.6Very high98.1Very high10 Ų1027.2 Ų27.25%0.04616%0.16CC..THydrogen-bonded Turntrans6518.4-180-50.9166000115.3D187 I188 Y189 L239 T284 A285 N286 G301 A305D187-H303 CarbonylContact C-O 3.51Å; D187-H303 VanDerWaalsContact CA-O 3.26Å; D187-H303 WeakPolarHBondContact CA-O 3.46Å; I188-H303 WeakPolarHBondContact CG1-O 3.46Å; I188-H303 PolarHBondContact N-O 2.86Å; I188-H303 VanDerWaalsContact N-O 3.1Å; Y189-H303 HydrophobicContact CE1-CB 3.83Å; Y189-H303 AromaticContact CE1-CG 3.95Å; Y189-H303 AromaticContact CE1-ND1 3.31Å; Y189-H303 VanDerWaalsContact CE1-ND1 3.31Å; Y189-H303 WeakPolarHBondContact CE1-ND1 3.33Å; Y189-H303 AromaticContact CZ-ND1 3.53Å; Y189-H303 PolarHBondContact OH-ND1 2.81Å; L239-H303 PolarHBondContact O-CE1 2.79Å; L239-H303 PolarHBondContact O-NE2 2.91Å; T284-H303 WeakPolarHBondContact O-CA 3.48Å; T284-H303 PolarHBondContact O-CD2 3.47Å; A285-H303 PolarHBondContact O-N 2.94Å; N286-H303 PolarHBondContact OD1-NE2 3.46Å; G301-H303 PolarHBondContact O-N 3.1Å; H303-A305 PolarHBondContact O-N 3.25Å
304S98.6Very high98.2Very high2 Ų218 Ų181%0.01413%0.126CC..SBendtrans-70-11.3176.371.10000114.3N179 A186 G301 K302N179-S304 WeakPolarHBondContact CB-O 3.37Å; N179-S304 PolarHBondContact ND2-O 2.99Å; A186-S304 VanDerWaalsContact O-CA 3.26Å; A186-S304 WeakPolarHBondContact O-CA 3.16Å; A186-S304 WeakPolarHBondContact O-CB 3.21Å; G301-S304 VanDerWaalsContact O-CB 3.27Å; G301-S304 WeakPolarHBondContact O-CB 3.46Å; G301-S304 PolarHBondContact O-N 2.83Å; G301-S304 VanDerWaalsContact O-N 3.07Å; G301-S304 PolarHBondContact O-OG 3.31Å; G301-S304 VanDerWaalsContact O-OG 3.07Å; K302-S304 PolarHBondContact O-N 2.99Å
305A98.8Very high98.3Very high0 Ų018.4 Ų18.40%013%0.127CC..  trans-159.1172.6179.300000111.5L56 Y177 F178 I188 T284 A285 H303L56-A305 HydrophobicContact CD1-CB 3.49Å; L56-A305 VanDerWaalsContact CD1-CB 3.49Å; L56-A305 HydrophobicContact CD2-CB 4.17Å; L56-A305 HydrophobicContact CG-CB 3.7Å; Y177-A305 HydrophobicContact CD1-CB 4.2Å; F178-A305 CarbonylContact O-C 3.54Å; F178-A305 WeakPolarHBondContact O-CA 3.35Å; F178-A305 VanDerWaalsContact O-CB 3.26Å; F178-A305 WeakPolarHBondContact O-CB 3.44Å; I188-A305 VanDerWaalsContact CG2-CA 3.47Å; T284-A305 CarbonylContact C-O 3.54Å; A285-A305 WeakPolarHBondContact CB-O 3.48Å; H303-A305 PolarHBondContact O-N 3.25Å
306F98.9Very high98.3Very high0 Ų018.7 Ų18.70%013%0.131CC..BIsolated β-bridgetrans-128.1156.4169.261.3-91.7000112Y177 F178 L180 I188 H191 V262 L271 F282 Y283 L308Y177-F306 CarbonylContact C-O 3.59Å; Y177-F306 WeakPolarHBondContact CA-O 3.32Å; F178-F306 HydrophobicContact CB-CD2 4.22Å; F178-F306 HydrophobicContact CB-CE1 4.07Å; F178-F306 HydrophobicContact CB-CE2 3.69Å; F178-F306 HydrophobicContact CB-CZ 3.6Å; F178-F306 HydrophobicContact CD2-CE2 4.22Å; F178-F306 HydrophobicContact CG-CE2 4.26Å; F178-F306 PolarHBondContact N-O 3.15Å; F178-F306 WeakPolarHBondContact O-CD1 3.38Å; F178-F306 PolarHBondContact O-N 3.26Å; L180-F306 HydrophobicContact CG-CZ 4.31Å; I188-F306 HydrophobicContact CB-CD1 4.45Å; I188-F306 HydrophobicContact CD1-CB 3.82Å; I188-F306 HydrophobicContact CD1-CD1 4.1Å; I188-F306 HydrophobicContact CD1-CG 4.45Å; I188-F306 HydrophobicContact CG2-CD1 4.09Å; H191-F306 AromaticContact CD2-CE1 3.77Å; V262-F306 HydrophobicContact CB-CE2 4.34Å; V262-F306 HydrophobicContact CB-CZ 3.88Å; V262-F306 HydrophobicContact CG1-CE1 3.8Å; V262-F306 HydrophobicContact CG1-CE2 4.37Å; V262-F306 HydrophobicContact CG1-CZ 3.59Å; V262-F306 HydrophobicContact CG2-CE2 3.81Å; V262-F306 HydrophobicContact CG2-CZ 3.85Å; L271-F306 HydrophobicContact CD2-CE2 4.27Å; L271-F306 HydrophobicContact CD2-CZ 4.5Å; F282-F306 HydrophobicContact CE2-CB 3.78Å; F282-F306 HydrophobicContact CE2-CD2 4.22Å; F282-F306 HydrophobicContact CE2-CG 4.16Å; Y283-F306 CarbonylContact O-C 3.56Å; Y283-F306 WeakPolarHBondContact O-CA 3.36Å; F306-L308 HydrophobicContact CD2-CD1 4.37Å; F306-L308 HydrophobicContact CD2-CG 4.16Å; F306-L308 HydrophobicContact CE2-CD1 3.98Å; F306-L308 HydrophobicContact CE2-CG 4.27Å
307C98.9Very high98.4Very high0 Ų016.7 Ų16.70%011%0.105CC..EExtended strand (participates in β ladder)trans-113.6145.9170.4-54.60000109.7H175 Y177 Y283 E309H175-C307 PolarHBondContact CE1-SG 2.67Å; H175-C307 PolarHBondContact ND1-SG 2.94Å; Y177-C307 VanDerWaalsContact CD1-SG 3.52Å; Y177-C307 VanDerWaalsContact CG-SG 3.5Å; Y283-C307 HydrophobicContact CD1-CB 4.42Å; Y283-C307 PolarHBondContact N-O 3.08Å; Y283-C307 PolarHBondContact O-N 3.49Å; C307-E309 HydrophobicContact CB-CG 4.1Å
308L98.9Very high98.6Very high2 Ų218.1 Ų18.11%0.0110%0.104CC..EExtended strand (participates in β ladder)trans-125.975.3170.6-72.6170.1000108I195 A260 V262 L271 V273 V280 Q281 F282 F306 T310I195-L308 HydrophobicContact CD1-CD2 4.5Å; A260-L308 HydrophobicContact CB-CD1 4Å; A260-L308 HydrophobicContact CB-CD2 4.07Å; V262-L308 HydrophobicContact CG2-CD1 3.96Å; L271-L308 HydrophobicContact CD2-CD1 4.4Å; V273-L308 HydrophobicContact CG2-CD1 3.86Å; V280-L308 HydrophobicContact CG2-CB 4.07Å; V280-L308 HydrophobicContact CG2-CD2 3.97Å; Q281-L308 WeakPolarHBondContact O-CA 3.44Å; F282-L308 HydrophobicContact CB-CD2 4.44Å; F282-L308 HydrophobicContact CD2-CD2 3.72Å; F282-L308 HydrophobicContact CD2-CG 4.49Å; F282-L308 HydrophobicContact CE2-CD2 4.42Å; F282-L308 HydrophobicContact CG-CD2 4.4Å; F306-L308 HydrophobicContact CD2-CD1 4.37Å; F306-L308 HydrophobicContact CD2-CG 4.16Å; F306-L308 HydrophobicContact CE2-CD1 3.98Å; F306-L308 HydrophobicContact CE2-CG 4.27Å; L308-T310 PolarHBondContact O-N 3.01Å; L308-T310 VanDerWaalsContact O-N 3.17Å
309E98.9Very high98.6Very high2 Ų218.3 Ų18.31%0.00910%0.103CC..EExtended strand (participates in β ladder)trans-81.897.4-176.5-51.8166.1-106.200108.6H106 T173 H175 V280 Q281 C307 Q311H106-E309 IonicContact CE1-OE2 3.49Å; T173-E309 HydrophobicContact CG2-CB 3.86Å; T173-E309 HydrophobicContact CG2-CG 4.34Å; T173-E309 WeakPolarHBondContact OG1-CA 3.5Å; T173-E309 WeakPolarHBondContact OG1-CB 3.46Å; H175-E309 VanDerWaalsContact CD2-CD 3.4Å; H175-E309 IonicContact CD2-OE1 3.65Å; H175-E309 IonicContact CD2-OE2 3.47Å; H175-E309 PolarHBondContact CD2-OE2 2.99Å; H175-E309 IonicContact CE1-OE1 3.67Å; H175-E309 IonicContact CG-OE2 3.08Å; H175-E309 IonicContact NE2-OE1 3.88Å; H175-E309 PolarHBondContact NE2-OE1 2.94Å; H175-E309 IonicContact NE2-OE2 3.95Å; V280-E309 CarbonylContact C-O 3.46Å; V280-E309 WeakPolarHBondContact CA-O 3.47Å; Q281-E309 HydrophobicContact CB-CB 3.88Å; Q281-E309 HydrophobicContact CB-CG 4.37Å; Q281-E309 PolarHBondContact N-O 3.2Å; Q281-E309 PolarHBondContact O-N 3.48Å; C307-E309 HydrophobicContact CB-CG 4.1Å; E309-Q311 WeakPolarHBondContact O-CG 3.06Å; E309-Q311 PolarHBondContact O-N 3.22Å
310T98.9Very high98.5Very high2 Ų219.2 Ų19.21%0.01212%0.12CC..EExtended strand (participates in β ladder)trans-67.7123173.655.70000108.8T173 V273 T275 G279 V280 L308 T337T173-T310 VanDerWaalsContact CB-O 3.29Å; T173-T310 WeakPolarHBondContact CB-O 3.43Å; T173-T310 PolarHBondContact OG1-N 2.9Å; T173-T310 PolarHBondContact OG1-O 3.37Å; V273-T310 HydrophobicContact CG1-CG2 3.88Å; T275-T310 HydrophobicContact CG2-CG2 3.68Å; T275-T310 WeakPolarHBondContact OG1-CB 3.4Å; G279-T310 WeakPolarHBondContact O-CA 3.32Å; V280-T310 HydrophobicContact CG2-CG2 4.37Å; L308-T310 PolarHBondContact O-N 3.01Å; L308-T310 VanDerWaalsContact O-N 3.17Å; T310-T337 WeakPolarHBondContact CB-OG1 3.44Å; T310-T337 HydrophobicContact CG2-CG2 3.79Å; T310-T337 PolarHBondContact OG1-OG1 3.4Å
311Q98.9Very high98.4Very high0 Ų022.2 Ų22.20%014%0.141CC..EExtended strand (participates in β ladder)trans-155.7164.9-166.762.2175.619.900111.7N244 Q277 P278 G279 E309N244-Q311 PolarHBondContact OD1-NE2 3.42Å; Q277-Q311 VanDerWaalsContact OE1-CA 3.24Å; P278-Q311 WeakPolarHBondContact CD-O 3.47Å; G279-Q311 CarbonylContact C-O 3.55Å; G279-Q311 WeakPolarHBondContact CA-O 3.08Å; G279-Q311 PolarHBondContact N-O 3.24Å; G279-Q311 PolarHBondContact O-N 2.95Å; G279-Q311 VanDerWaalsContact O-O 3.07Å; E309-Q311 WeakPolarHBondContact O-CG 3.06Å; E309-Q311 PolarHBondContact O-N 3.22Å
312N98.8Very high98.4Very high2 Ų221.9 Ų21.91%0.01113%0.134CC..SBendtrans-70.5160153.3-162.12.3000110.5N171 W254 P278 P323 D324 C325N171-N312 PolarHBondContact ND2-O 3.5Å; N171-N312 PolarHBondContact OD1-N 2.82Å; W254-N312 HydrophobicContact CH2-CB 4.21Å; W254-N312 WeakPolarHBondContact CH2-ND2 3.33Å; P278-N312 HydrophobicContact CG-CB 4.23Å; P278-N312 WeakPolarHBondContact CG-OD1 3.24Å; N312-P323 PolarHBondContact ND2-O 3.11Å; N312-P323 WeakPolarHBondContact OD1-CB 3.47Å; N312-P323 WeakPolarHBondContact OD1-CG 3.37Å; N312-D324 PolarHBondContact ND2-O 3.14Å; N312-D324 VanDerWaalsContact ND2-O 3.16Å; N312-C325 WeakPolarHBondContact ND2-CB 3.44Å
313W98.8Very high98.4Very high4 Ų417.8 Ų17.82%0.01512%0.116CC..PPolyproline II helixtrans-67.5141.3-170.8-61.10.3000111.9L201 I213 C246 C248 P250 P278 A316 F322 P323L201-W313 HydrophobicContact CD1-CB 3.85Å; L201-W313 HydrophobicContact CD1-CD2 4.13Å; L201-W313 HydrophobicContact CD1-CE3 4.08Å; L201-W313 HydrophobicContact CD1-CG 4.04Å; L201-W313 HydrophobicContact CD2-CE3 4.15Å; L201-W313 HydrophobicContact CD2-CZ3 4.33Å; I213-W313 HydrophobicContact CD1-CH2 3.99Å; I213-W313 HydrophobicContact CD1-CZ3 3.64Å; I213-W313 HydrophobicContact CG1-CH2 4.42Å; I213-W313 HydrophobicContact CG1-CZ3 3.93Å; C246-W313 HydrophobicContact CB-CH2 4.21Å; C246-W313 HydrophobicContact CB-CZ2 3.62Å; C248-W313 WeakPolarHBondContact O-CZ2 3.34Å; P250-W313 HydrophobicContact CB-CH2 4.34Å; P250-W313 HydrophobicContact CB-CZ3 4.49Å; P250-W313 HydrophobicContact CG-CH2 3.55Å; P250-W313 HydrophobicContact CG-CZ3 3.77Å; P278-W313 PolarHBondContact O-NE1 2.81Å; W313-A316 VanDerWaalsContact O-CB 3.26Å; W313-A316 WeakPolarHBondContact O-CB 3.38Å; W313-A316 PolarHBondContact O-N 2.96Å; W313-F322 HydrophobicContact CB-CD2 3.8Å; W313-F322 HydrophobicContact CB-CE2 4.26Å; W313-F322 HydrophobicContact CB-CG 4.42Å; W313-F322 HydrophobicContact CE3-CB 3.94Å; W313-F322 AromaticContact CE3-CD1 3.6Å; W313-F322 HydrophobicContact CE3-CD1 3.6Å; W313-F322 AromaticContact CE3-CD2 3.91Å; W313-F322 HydrophobicContact CE3-CD2 3.91Å; W313-F322 HydrophobicContact CE3-CE1 4.01Å; W313-F322 HydrophobicContact CE3-CE2 4.3Å; W313-F322 AromaticContact CE3-CG 3.55Å; W313-F322 HydrophobicContact CE3-CG 3.55Å; W313-F322 HydrophobicContact CE3-CZ 4.34Å; W313-F322 AromaticContact CZ3-CD1 3.85Å; W313-F322 HydrophobicContact CZ3-CD1 3.85Å; W313-F322 HydrophobicContact CZ3-CE1 4.25Å; W313-F322 HydrophobicContact CZ3-CG 4.22Å; W313-P323 VanDerWaalsContact CD2-CD 3.44Å; W313-P323 HydrophobicContact CD2-CG 3.88Å; W313-P323 HydrophobicContact CE3-CG 4.25Å; W313-P323 HydrophobicContact CG-CG 4.24Å; W313-P323 HydrophobicContact CZ2-CG 4.14Å
314P98.9Very high98.3Very high3 Ų321.2 Ų21.22%0.01914%0.135CC..THydrogen-bonded Turntrans-58.2144.6-179.9-24.133.5000112.3N80 P209 N244 A316 F322N80-P314 HydrophobicContact CB-CB 3.91Å; N80-P314 HydrophobicContact CB-CG 3.87Å; N80-P314 VanDerWaalsContact OD1-CB 3.3Å; N80-P314 WeakPolarHBondContact OD1-CB 3.31Å; N80-P314 WeakPolarHBondContact OD1-CG 3.27Å; P209-P314 HydrophobicContact CG-CB 3.79Å; P209-P314 HydrophobicContact CG-CG 4.34Å; N244-P314 HydrophobicContact CB-CG 4.06Å; P314-A316 PolarHBondContact O-N 3.09Å; P314-A316 VanDerWaalsContact O-N 3.09Å; P314-F322 WeakPolarHBondContact O-CE2 3.45Å
315N98.8Very high98.3Very high11 Ų1121.8 Ų21.86%0.05914%0.139CC..THydrogen-bonded Turntrans56.918.6-179.8-161.747.2000115.1R81 A83 I208 V317 N318 Q319R81-N315 WeakPolarHBondContact O-CA 3.31Å; R81-N315 PolarHBondContact O-N 3.42Å; A83-N315 WeakPolarHBondContact CB-OD1 3.28Å; A83-N315 PolarHBondContact N-OD1 3.44Å; I208-N315 HydrophobicContact CD1-CB 4.4Å; I208-N315 HydrophobicContact CG2-CB 4.43Å; N315-V317 PolarHBondContact O-N 3.06Å; N315-V317 VanDerWaalsContact O-N 3.13Å; N315-N318 PolarHBondContact O-N 2.81Å; N315-N318 PolarHBondContact OD1-ND2 2.87Å; N315-Q319 PolarHBondContact O-N 3.14Å
316A98.6Very high98.2Very high12 Ų1224 Ų2410%0.09915%0.15CC..G310 helixtrans-53.3-34.4179.700000113.4W313 P314 N318 Q319 F322 C325W313-A316 VanDerWaalsContact O-CB 3.26Å; W313-A316 WeakPolarHBondContact O-CB 3.38Å; W313-A316 PolarHBondContact O-N 2.96Å; P314-A316 PolarHBondContact O-N 3.09Å; P314-A316 VanDerWaalsContact O-N 3.09Å; A316-N318 PolarHBondContact O-N 2.99Å; A316-Q319 PolarHBondContact O-N 2.97Å; A316-F322 HydrophobicContact CB-CB 3.97Å; A316-F322 HydrophobicContact CB-CD2 4.3Å; A316-C325 HydrophobicContact CB-CB 4.08Å
317V98.6Very high98.2Very high26 Ų2624.3 Ų24.316%0.15815%0.152CC..G310 helixtrans-57.9-23.8177.2730000113.7I82 F87 P169 N315 C325 L326I82-V317 HydrophobicContact CD1-CG1 4.42Å; I82-V317 HydrophobicContact CG1-CG1 4.26Å; I82-V317 HydrophobicContact CG2-CG1 4.13Å; F87-V317 HydrophobicContact CB-CB 4.35Å; F87-V317 HydrophobicContact CB-CG1 3.65Å; F87-V317 HydrophobicContact CB-CG2 3.75Å; F87-V317 HydrophobicContact CD2-CG2 3.87Å; F87-V317 HydrophobicContact CG-CG1 4.25Å; F87-V317 HydrophobicContact CG-CG2 3.95Å; P169-V317 HydrophobicContact CB-CB 4.33Å; P169-V317 HydrophobicContact CB-CG2 3.99Å; P169-V317 HydrophobicContact CG-CG2 4.3Å; N315-V317 PolarHBondContact O-N 3.06Å; N315-V317 VanDerWaalsContact O-N 3.13Å; V317-C325 VanDerWaalsContact CA-SG 3.52Å; V317-C325 PolarHBondContact N-SG 2.94Å; V317-C325 VanDerWaalsContact N-SG 3.45Å; V317-L326 HydrophobicContact CG2-CD2 4.38Å
318N98.7Very high98.2Very high63 Ų6329 Ų2934%0.33717%0.17SC..G310 helixtrans-110.43.1179-68.5-42000113.2H86 F87 N315 A316H86-N318 PolarHBondContact O-ND2 3.08Å; H86-N318 PolarHBondContact O-OD1 3.35Å; F87-N318 WeakPolarHBondContact CA-OD1 3.43Å; N315-N318 PolarHBondContact O-N 2.81Å; N315-N318 PolarHBondContact OD1-ND2 2.87Å; A316-N318 PolarHBondContact O-N 2.99Å
319Q97.9Very high98.2Very high42 Ų4232.2 Ų32.220%0.19619%0.191CC..  trans-125.191-175.6-68.8-7413.400109.6P209 N315 A316 S321 F322P209-Q319 PolarHBondContact O-NE2 2.67Å; N315-Q319 PolarHBondContact O-N 3.14Å; A316-Q319 PolarHBondContact O-N 2.97Å; Q319-S321 PolarHBondContact O-N 3.08Å; Q319-F322 HydrophobicContact CB-CB 4.12Å; Q319-F322 HydrophobicContact CB-CD1 3.99Å; Q319-F322 HydrophobicContact CB-CD2 3.63Å; Q319-F322 HydrophobicContact CB-CE1 4.34Å; Q319-F322 HydrophobicContact CB-CE2 4Å; Q319-F322 HydrophobicContact CB-CG 3.62Å; Q319-F322 HydrophobicContact CB-CZ 4.34Å; Q319-F322 HydrophobicContact CG-CD2 4.08Å; Q319-F322 HydrophobicContact CG-CE2 3.96Å; Q319-F322 HydrophobicContact CG-CG 4.47Å; Q319-F322 HydrophobicContact CG-CZ 4.25Å; Q319-F322 WeakPolarHBondContact O-CB 3.46Å; Q319-F322 PolarHBondContact O-N 3.01Å
320A95.4Very high98.2Very high113 Ų11335.6 Ų35.693%0.93423%0.226SC*.THydrogen-bonded Turntrans-61.4-15.9-174.100000114.9
321S95.9Very high98.1Very high64 Ų6439.3 Ų39.345%0.44825%0.246SC..THydrogen-bonded Turntrans-82.6-10.7174.154.30000113.7P250 Q319P250-S321 WeakPolarHBondContact CB-O 3.34Å; P250-S321 VanDerWaalsContact CG-O 3.29Å; P250-S321 WeakPolarHBondContact CG-O 3.45Å; Q319-S321 PolarHBondContact O-N 3.08Å
322F98.3Very high98.1Very high13 Ų1343.2 Ų43.26%0.05726%0.264CS..SBendtrans-87.6164.3-179.6-71.910.4000110.9L201 P209 I213 W313 P314 A316 Q319L201-F322 HydrophobicContact CD1-CE2 3.71Å; L201-F322 HydrophobicContact CD1-CZ 3.81Å; L201-F322 HydrophobicContact CD2-CE1 4.23Å; L201-F322 HydrophobicContact CD2-CZ 3.92Å; L201-F322 HydrophobicContact CG-CZ 4.46Å; P209-F322 HydrophobicContact CB-CE2 3.87Å; P209-F322 HydrophobicContact CB-CZ 3.91Å; P209-F322 HydrophobicContact CG-CE2 4.32Å; I213-F322 HydrophobicContact CG1-CE1 4.3Å; W313-F322 HydrophobicContact CB-CD2 3.8Å; W313-F322 HydrophobicContact CB-CE2 4.26Å; W313-F322 HydrophobicContact CB-CG 4.42Å; W313-F322 HydrophobicContact CE3-CB 3.94Å; W313-F322 AromaticContact CE3-CD1 3.6Å; W313-F322 HydrophobicContact CE3-CD1 3.6Å; W313-F322 AromaticContact CE3-CD2 3.91Å; W313-F322 HydrophobicContact CE3-CD2 3.91Å; W313-F322 HydrophobicContact CE3-CE1 4.01Å; W313-F322 HydrophobicContact CE3-CE2 4.3Å; W313-F322 AromaticContact CE3-CG 3.55Å; W313-F322 HydrophobicContact CE3-CG 3.55Å; W313-F322 HydrophobicContact CE3-CZ 4.34Å; W313-F322 AromaticContact CZ3-CD1 3.85Å; W313-F322 HydrophobicContact CZ3-CD1 3.85Å; W313-F322 HydrophobicContact CZ3-CE1 4.25Å; W313-F322 HydrophobicContact CZ3-CG 4.22Å; P314-F322 WeakPolarHBondContact O-CE2 3.45Å; A316-F322 HydrophobicContact CB-CB 3.97Å; A316-F322 HydrophobicContact CB-CD2 4.3Å; Q319-F322 HydrophobicContact CB-CB 4.12Å; Q319-F322 HydrophobicContact CB-CD1 3.99Å; Q319-F322 HydrophobicContact CB-CD2 3.63Å; Q319-F322 HydrophobicContact CB-CE1 4.34Å; Q319-F322 HydrophobicContact CB-CE2 4Å; Q319-F322 HydrophobicContact CB-CG 3.62Å; Q319-F322 HydrophobicContact CB-CZ 4.34Å; Q319-F322 HydrophobicContact CG-CD2 4.08Å; Q319-F322 HydrophobicContact CG-CE2 3.96Å; Q319-F322 HydrophobicContact CG-CG 4.47Å; Q319-F322 HydrophobicContact CG-CZ 4.25Å; Q319-F322 WeakPolarHBondContact O-CB 3.46Å; Q319-F322 PolarHBondContact O-N 3.01Å
323P98.1Very high98.1Very high2 Ų243.9 Ų43.91%0.01327%0.267CS..PPolyproline II helixtrans-56.3142.8176.3-19.226000112.8W254 P278 N312 W313 C325W254-P323 HydrophobicContact CZ2-CB 3.55Å; P278-P323 HydrophobicContact CB-CG 3.98Å; P278-P323 HydrophobicContact CG-CB 4.28Å; P278-P323 HydrophobicContact CG-CG 4.03Å; N312-P323 PolarHBondContact ND2-O 3.11Å; N312-P323 WeakPolarHBondContact OD1-CB 3.47Å; N312-P323 WeakPolarHBondContact OD1-CG 3.37Å; W313-P323 VanDerWaalsContact CD2-CD 3.44Å; W313-P323 HydrophobicContact CD2-CG 3.88Å; W313-P323 HydrophobicContact CE3-CG 4.25Å; W313-P323 HydrophobicContact CG-CG 4.24Å; W313-P323 HydrophobicContact CZ2-CG 4.14Å; P323-C325 PolarHBondContact O-N 2.91Å
324D96.6Very high98.1Very high83 Ų8347.7 Ų47.744%0.44429%0.285SS..PPolyproline II helixtrans-56.5130.3178.9-171.47.2000110.6W254 N312 L326 R328W254-D324 WeakPolarHBondContact CH2-O 3.4Å; W254-D324 WeakPolarHBondContact CZ2-O 3.45Å; N312-D324 PolarHBondContact ND2-O 3.14Å; N312-D324 VanDerWaalsContact ND2-O 3.16Å; D324-L326 WeakPolarHBondContact OD1-CB 3.14Å; D324-L326 PolarHBondContact OD1-N 3.41Å; D324-R328 IonicContact OD1-NH2 2.84Å; D324-R328 IonicContact OD2-CZ 3.62Å; D324-R328 IonicContact OD2-NH1 3.91Å; D324-R328 PolarHBondContact OD2-NH1 3.46Å; D324-R328 IonicContact OD2-NH2 3.39Å; D324-R328 PolarHBondContact OD2-NH2 3.3Å
325C97.5Very high98Very high14 Ų1447.8 Ų47.810%0.09529%0.285CS..  trans-114.35.9179.272.80000112.9P169 I170 N312 A316 V317 P323P169-C325 CarbonylContact C-O 3.5Å; P169-C325 VanDerWaalsContact CA-O 3.27Å; P169-C325 WeakPolarHBondContact CA-O 3.07Å; I170-C325 PolarHBondContact N-O 2.85Å; N312-C325 WeakPolarHBondContact ND2-CB 3.44Å; A316-C325 HydrophobicContact CB-CB 4.08Å; V317-C325 VanDerWaalsContact CA-SG 3.52Å; V317-C325 PolarHBondContact N-SG 2.94Å; V317-C325 VanDerWaalsContact N-SG 3.45Å; P323-C325 PolarHBondContact O-N 2.91Å
326L98.5Very high98Very high46 Ų4648 Ų4824%0.24129%0.286CS..EExtended strand (participates in β ladder)trans-90.5124.3-176.9-59.3-177.7000111.5V89 T167 T168 P169 V317 D324 R328V89-L326 HydrophobicContact CG2-CD2 3.72Å; T167-L326 HydrophobicContact CG2-CB 4.16Å; T167-L326 HydrophobicContact CG2-CD1 4.25Å; T168-L326 WeakPolarHBondContact O-CA 3.4Å; P169-L326 HydrophobicContact CB-CD2 4.26Å; V317-L326 HydrophobicContact CG2-CD2 4.38Å; D324-L326 WeakPolarHBondContact OD1-CB 3.14Å; D324-L326 PolarHBondContact OD1-N 3.41Å; L326-R328 PolarHBondContact O-NH1 2.79Å
327L98.8Very high98Very high7 Ų747.4 Ų47.44%0.03728%0.282CS..EExtended strand (participates in β ladder)trans-92.7123.5166176.962.4000109L143 A162 T167 T168 I170 D331L143-L327 HydrophobicContact CD1-CD2 3.67Å; A162-L327 HydrophobicContact CB-CD2 4.35Å; T167-L327 VanDerWaalsContact CA-O 3.28Å; T167-L327 WeakPolarHBondContact CA-O 3.42Å; T168-L327 HydrophobicContact CG2-CB 4.46Å; T168-L327 PolarHBondContact N-O 3.17Å; T168-L327 PolarHBondContact O-N 3.49Å; I170-L327 HydrophobicContact CB-CB 4.43Å; I170-L327 HydrophobicContact CD1-CD2 4.1Å; I170-L327 HydrophobicContact CG2-CB 3.67Å; I170-L327 HydrophobicContact CG2-CD2 4.48Å; L327-D331 HydrophobicContact CD1-CB 3.97Å
328R98.6Very high98Very high98 Ų9850 Ų5037%0.3729%0.288SS..PPolyproline II helixtrans-103.7155.6-178.4-58167.6-177.1802.2110.7T167 D324 L326 G330 D331T167-R328 HydrophobicContact CG2-CG 4.01Å; D324-R328 IonicContact OD1-NH2 2.84Å; D324-R328 IonicContact OD2-CZ 3.62Å; D324-R328 IonicContact OD2-NH1 3.91Å; D324-R328 PolarHBondContact OD2-NH1 3.46Å; D324-R328 IonicContact OD2-NH2 3.39Å; D324-R328 PolarHBondContact OD2-NH2 3.3Å; L326-R328 PolarHBondContact O-NH1 2.79Å; R328-G330 PolarHBondContact O-N 3.43Å; R328-D331 WeakPolarHBondContact CB-OD2 3.33Å; R328-D331 WeakPolarHBondContact O-CB 3.47Å; R328-D331 PolarHBondContact O-N 3.35Å; R328-D331 VanDerWaalsContact O-N 3.14Å
329P98.4Very high98Very high69 Ų6947.1 Ų47.145%0.44827%0.273SS..THydrogen-bonded Turntrans-59.1131.8174.8-24.435.7000111.7
330G98.3Very high98.1Very high74 Ų7446.6 Ų46.676%0.76327%0.273SS*.THydrogen-bonded Turntrans96.5-23-176.500000114R328R328-G330 PolarHBondContact O-N 3.43Å
331D98.1Very high98.2Very high79 Ų7941.5 Ų41.542%0.42223%0.229SC..  trans-82162.7174-61.6-21.6000111.2L327 R328L327-D331 HydrophobicContact CD1-CB 3.97Å; R328-D331 WeakPolarHBondContact CB-OD2 3.33Å; R328-D331 WeakPolarHBondContact O-CB 3.47Å; R328-D331 PolarHBondContact O-N 3.35Å; R328-D331 VanDerWaalsContact O-N 3.14Å
332E98.1Very high98.3Very high82 Ų8240.1 Ų40.138%0.38322%0.219SC..  trans-120.5126.3170.1-179.6167.6-87.800109.2R161 R163R161-E332 IonicContact NH1-OE2 2.73Å; R163-E332 HydrophobicContact CG-CG 4.47Å; R163-E332 IonicContact CZ-OE1 3.19Å; R163-E332 VanDerWaalsContact CZ-OE1 3.23Å; R163-E332 IonicContact NE-OE1 2.72Å; R163-E332 PolarHBondContact NE-OE1 3.5Å; R163-E332 IonicContact NH2-OE1 3.23Å; R163-E332 PolarHBondContact NH2-OE1 2.86Å
333Y98.6Very high98.2Very high16 Ų1642.3 Ų42.36%0.06323%0.233CC..EExtended strand (participates in β ladder)trans-74.3127.4164.5176.1-90.3000107.9R161 A162 I170 L172 Q277 H335R161-Y333 CarbonylContact C-O 3.54Å; R161-Y333 WeakPolarHBondContact CA-O 3.47Å; A162-Y333 HydrophobicContact CB-CD1 4.34Å; A162-Y333 PolarHBondContact N-O 3.08Å; A162-Y333 PolarHBondContact O-N 3.49Å; I170-Y333 HydrophobicContact CB-CD2 4.41Å; I170-Y333 HydrophobicContact CD1-CD1 4.09Å; I170-Y333 HydrophobicContact CD1-CD2 4.05Å; I170-Y333 HydrophobicContact CD1-CE2 4.44Å; I170-Y333 HydrophobicContact CD1-CG 3.83Å; I170-Y333 HydrophobicContact CG1-CD2 4.16Å; I170-Y333 HydrophobicContact CG1-CE2 4.16Å; I170-Y333 HydrophobicContact CG1-CG 4.42Å; I170-Y333 HydrophobicContact CG2-CD2 3.4Å; I170-Y333 VanDerWaalsContact CG2-CD2 3.4Å; I170-Y333 HydrophobicContact CG2-CE2 3.78Å; I170-Y333 HydrophobicContact CG2-CG 4.18Å; L172-Y333 HydrophobicContact CB-CE1 4.22Å; L172-Y333 HydrophobicContact CD1-CD1 4.35Å; L172-Y333 HydrophobicContact CD1-CE1 3.87Å; L172-Y333 HydrophobicContact CG-CE1 4.06Å; L172-Y333 PolarHBondContact N-OH 3.39Å; L172-Y333 VanDerWaalsContact N-OH 3.15Å; Q277-Y333 PolarHBondContact OE1-OH 2.77Å; Y333-H335 AromaticContact CD2-CD2 3.91Å; Y333-H335 HydrophobicContact CE1-CB 4.26Å; Y333-H335 AromaticContact CE1-CD2 3.63Å; Y333-H335 AromaticContact CE2-CD2 3.32Å; Y333-H335 WeakPolarHBondContact CE2-CD2 3.21Å; Y333-H335 AromaticContact CE2-NE2 3.78Å; Y333-H335 AromaticContact CZ-CD2 3.16Å; Y333-H335 PolarHBondContact OH-CD2 3.16Å
334H98.5Very high98Very high85 Ų8548 Ų4839%0.39427%0.267SS..EExtended strand (participates in β ladder)trans-140.7124.9174.5178.8-140.1000110.6D159 Y160D159-H334 IonicContact OD1-CD2 2.67Å; D159-H334 IonicContact OD1-NE2 3.94Å; D159-H334 IonicContact OD2-CD2 3.67Å; D159-H334 IonicContact OD2-CE1 3.72Å; D159-H334 IonicContact OD2-NE2 3.77Å; D159-H334 PolarHBondContact OD2-NE2 3Å; Y160-H334 WeakPolarHBondContact O-CA 3.17Å
335H97.6Very high98.1Very high5 Ų546.3 Ų46.32%0.02326%0.259CS..EExtended strand (participates in β ladder)trans-141.1146.7174.2-81.9-69.6000112D159 Y160 W254 S276 Q277 Y333D159-H335 CarbonylContact C-O 3.49Å; D159-H335 WeakPolarHBondContact CA-O 3.4Å; Y160-H335 HydrophobicContact CD2-CB 4.38Å; Y160-H335 PolarHBondContact N-O 2.9Å; Y160-H335 PolarHBondContact O-N 3.08Å; W254-H335 AromaticContact CD2-CE1 3.88Å; W254-H335 AromaticContact CE3-CE1 3.04Å; W254-H335 AromaticContact CE3-NE2 3.07Å; W254-H335 AromaticContact CZ3-CE1 3.51Å; W254-H335 AromaticContact CZ3-NE2 3.06Å; W254-H335 WeakPolarHBondContact CZ3-NE2 3.39Å; S276-H335 WeakPolarHBondContact OG-CA 3.36Å; S276-H335 PolarHBondContact OG-ND1 3.13Å; Q277-H335 HydrophobicContact CG-CB 4.42Å; Q277-H335 PolarHBondContact NE2-CE1 3.28Å; Q277-H335 PolarHBondContact NE2-ND1 3.31Å; Q277-H335 PolarHBondContact NE2-NE2 2.91Å; Y333-H335 AromaticContact CD2-CD2 3.91Å; Y333-H335 HydrophobicContact CE1-CB 4.26Å; Y333-H335 AromaticContact CE1-CD2 3.63Å; Y333-H335 AromaticContact CE2-CD2 3.32Å; Y333-H335 WeakPolarHBondContact CE2-CD2 3.21Å; Y333-H335 AromaticContact CE2-NE2 3.78Å; Y333-H335 AromaticContact CZ-CD2 3.16Å; Y333-H335 PolarHBondContact OH-CD2 3.16Å
336V98.8Very high98.1Very high14 Ų1447.9 Ų47.99%0.08527%0.267CS..EExtended strand (participates in β ladder)trans-124.5138.7174.2-177.40000110T157 A158 D159 T275 S276 R338T157-V336 HydrophobicContact CG2-CG1 3.69Å; A158-V336 WeakPolarHBondContact O-CA 3.38Å; D159-V336 HydrophobicContact CB-CG2 4.46Å; D159-V336 VanDerWaalsContact OD2-CG2 3.3Å; D159-V336 WeakPolarHBondContact OD2-CG2 3.34Å; T275-V336 CarbonylContact C-O 3.54Å; T275-V336 VanDerWaalsContact CA-O 3.27Å; T275-V336 WeakPolarHBondContact CA-O 3.18Å; T275-V336 PolarHBondContact OG1-O 2.87Å; T275-V336 VanDerWaalsContact OG1-O 3.05Å; S276-V336 PolarHBondContact N-O 2.81Å; S276-V336 PolarHBondContact OG-N 2.87Å; S276-V336 PolarHBondContact OG-O 3.12Å; V336-R338 HydrophobicContact CG1-CG 4.15Å
337T98.9Very high98.1Very high1 Ų148.1 Ų48.11%0.00627%0.269CS..EExtended strand (participates in β ladder)trans-130.2135.5164.7-66.20000109.7A158 V273 S274 T275 T310 F339A158-T337 PolarHBondContact N-O 2.88Å; A158-T337 PolarHBondContact O-N 2.8Å; V273-T337 HydrophobicContact CG1-CG2 3.94Å; S274-T337 CarbonylContact O-C 3.59Å; S274-T337 WeakPolarHBondContact O-CA 3.39Å; T275-T337 PolarHBondContact OG1-OG1 3.13Å; T310-T337 WeakPolarHBondContact CB-OG1 3.44Å; T310-T337 HydrophobicContact CG2-CG2 3.79Å; T310-T337 PolarHBondContact OG1-OG1 3.4Å; T337-F339 HydrophobicContact CG2-CD2 4.32Å; T337-F339 HydrophobicContact CG2-CE1 4.08Å; T337-F339 HydrophobicContact CG2-CE2 3.69Å; T337-F339 HydrophobicContact CG2-CZ 3.56Å
338R98.9Very high98.1Very high79 Ų7950.5 Ų50.530%0.29828%0.282SS..EExtended strand (participates in β ladder)trans-118.2130.4177.7-50.6-175.7-171.8-85.5-2.1109.8T155 L156 T157 E256 V273 S274 V336T155-R338 HydrophobicContact CG2-CB 3.88Å; T155-R338 HydrophobicContact CG2-CG 4.49Å; L156-R338 WeakPolarHBondContact O-CA 3.35Å; T157-R338 HydrophobicContact CG2-CG 4.29Å; T157-R338 PolarHBondContact OG1-NH1 3.31Å; E256-R338 VanDerWaalsContact CD-NE 3.32Å; E256-R338 WeakPolarHBondContact OE1-CD 3.3Å; E256-R338 IonicContact OE1-CZ 3.82Å; E256-R338 IonicContact OE1-NE 3.79Å; E256-R338 PolarHBondContact OE1-NE 2.97Å; E256-R338 IonicContact OE2-CZ 3.24Å; E256-R338 IonicContact OE2-NE 2.91Å; E256-R338 PolarHBondContact OE2-NE 2.87Å; E256-R338 IonicContact OE2-NH2 3.98Å; E256-R338 PolarHBondContact OE2-NH2 2.93Å; E256-R338 VanDerWaalsContact OE2-NH2 3.08Å; V273-R338 VanDerWaalsContact CA-O 3.28Å; V273-R338 WeakPolarHBondContact CA-O 3.11Å; S274-R338 PolarHBondContact N-O 3.1Å; S274-R338 PolarHBondContact O-N 3.05Å; S274-R338 WeakPolarHBondContact OG-CB 3.39Å; V336-R338 HydrophobicContact CG1-CG 4.15Å
339F98.9Very high98Very high4 Ų447.5 Ų47.52%0.01828%0.277CS..EExtended strand (participates in β ladder)trans-109.1109.6172.2-54.3-86.6000107.8T155 L156 F178 L271 V273 T337 F341T155-F339 CarbonylContact C-O 3.6Å; T155-F339 WeakPolarHBondContact CA-O 3.45Å; L156-F339 HydrophobicContact CB-CB 4.48Å; L156-F339 HydrophobicContact CD2-CD2 4.5Å; L156-F339 PolarHBondContact N-O 3.12Å; L156-F339 PolarHBondContact O-N 3.38Å; F178-F339 HydrophobicContact CE2-CE1 4.3Å; F178-F339 HydrophobicContact CZ-CD1 4.04Å; F178-F339 HydrophobicContact CZ-CE1 4.07Å; L271-F339 HydrophobicContact CD1-CB 3.93Å; L271-F339 HydrophobicContact CD1-CD1 4.16Å; V273-F339 HydrophobicContact CG1-CE1 4.44Å; V273-F339 HydrophobicContact CG2-CD1 3.94Å; V273-F339 HydrophobicContact CG2-CE1 4.3Å; T337-F339 HydrophobicContact CG2-CD2 4.32Å; T337-F339 HydrophobicContact CG2-CE1 4.08Å; T337-F339 HydrophobicContact CG2-CE2 3.69Å; T337-F339 HydrophobicContact CG2-CZ 3.56Å; F339-F341 HydrophobicContact CB-CE1 4.48Å; F339-F341 HydrophobicContact CB-CE2 3.78Å; F339-F341 HydrophobicContact CB-CZ 3.61Å; F339-F341 WeakPolarHBondContact O-CE2 3.36Å
340T98.9Very high98Very high30 Ų3046.1 Ų46.118%0.18427%0.265CS..EExtended strand (participates in β ladder)trans-105.2121-179.8-61.40000109.5T155 E272 T342T155-T340 WeakPolarHBondContact CG2-OG1 3.39Å; T155-T340 PolarHBondContact OG1-OG1 3.32Å; E272-T340 PolarHBondContact N-O 3.01Å; E272-T340 PolarHBondContact O-N 2.9Å; T340-T342 HydrophobicContact CG2-CG2 3.99Å
341F98.6Very high98Very high6 Ų644.1 Ų44.13%0.02623%0.23CC..EExtended strand (participates in β ladder)trans-106.7103.3-174.8-55.2-81.1000110.6V28 V42 C44 I54 E154 L156 F178 V270 L271 F339V28-F341 HydrophobicContact CG1-CD2 4.12Å; V28-F341 HydrophobicContact CG2-CB 3.97Å; V28-F341 HydrophobicContact CG2-CD2 4.14Å; V28-F341 HydrophobicContact CG2-CG 4.43Å; V42-F341 HydrophobicContact CG1-CD1 4.34Å; V42-F341 HydrophobicContact CG1-CD2 4.4Å; V42-F341 HydrophobicContact CG1-CE1 3.8Å; V42-F341 HydrophobicContact CG1-CE2 3.88Å; V42-F341 HydrophobicContact CG1-CZ 3.55Å; C44-F341 HydrophobicContact CB-CB 4.01Å; C44-F341 HydrophobicContact CB-CG 4.46Å; I54-F341 HydrophobicContact CD1-CD1 3.79Å; I54-F341 HydrophobicContact CD1-CE1 3.71Å; E154-F341 WeakPolarHBondContact CB-O 3.38Å; E154-F341 WeakPolarHBondContact CG-O 3.34Å; E154-F341 WeakPolarHBondContact O-CD2 3.28Å; E154-F341 PolarHBondContact O-N 2.98Å; L156-F341 HydrophobicContact CB-CE2 4.11Å; F178-F341 HydrophobicContact CE1-CE1 4.23Å; F178-F341 HydrophobicContact CE1-CZ 4.36Å; V270-F341 WeakPolarHBondContact O-CA 3.41Å; L271-F341 HydrophobicContact CD1-CD1 4.05Å; L271-F341 HydrophobicContact CD1-CE1 3.67Å; L271-F341 HydrophobicContact CD1-CZ 4.17Å; F339-F341 HydrophobicContact CB-CE1 4.48Å; F339-F341 HydrophobicContact CB-CE2 3.78Å; F339-F341 HydrophobicContact CB-CZ 3.61Å; F339-F341 WeakPolarHBondContact O-CE2 3.36Å
342T97.8Very high98Very high36 Ų3641.4 Ų41.422%0.22122%0.215CC..EExtended strand (participates in β ladder)trans-116177.2-178.856.30000111.5V270 T340V270-T342 WeakPolarHBondContact CB-OG1 3.02Å; V270-T342 PolarHBondContact N-O 2.71Å; V270-T342 PolarHBondContact O-N 2.84Å; T340-T342 HydrophobicContact CG2-CG2 3.99Å
343T96.1Very high97.9Very high59 Ų5938 Ų3836%0.36220%0.201SC..EExtended strand (participates in β ladder)trans-132.7139.2176.8-57.20000110R45 K47 G268R45-T343 PolarHBondContact O-OG1 2.95Å; K47-T343 HydrophobicContact CB-CG2 3.9Å; G268-T343 CarbonylContact O-C 3.57Å; G268-T343 VanDerWaalsContact O-CA 3.28Å; G268-T343 WeakPolarHBondContact O-CA 3.49Å
344V93.9Very high97.9Very high121 Ų12140 Ų4073%0.73321%0.214SC*.  trans-112.60174.2-63.70000113.4L263 G268 V270L263-V344 HydrophobicContact CD1-CG2 3.52Å; L263-V344 HydrophobicContact CD2-CG2 4.43Å; G268-V344 PolarHBondContact O-N 3.32Å; V270-V344 HydrophobicContact CG2-CG1 3.85Å; V270-V344 HydrophobicContact CG2-CG2 4.14Å

Retrieved 344 of 344 residues in 101.9 ms (Link to these results)

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