A0A077Z4V1_TRITR Loading...

Aldo keto reductase

AlphaFold DB , UniProt , Accession A0A077Z4V1, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 292 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M31.3Very low59.9Low104 Ų10456 Ų5651%0.51230%0.298SS..  093.70-97.3179.2168.300112.2M3 N24 I27 R236M1-M3 VanDerWaalsContact C-N 3.3Å; M1-M3 HydrophobicContact CB-CG 4.13Å; M1-M3 HydrophobicContact CG-CG 4.28Å; M1-M3 PolarHBondContact O-N 3.07Å; M1-M3 HydrophobicContact SD-CG 4.11Å; M1-M3 HydrophobicContact SD-SD 4.43Å; M1-N24 HydrophobicContact CG-CB 4.39Å; M1-I27 HydrophobicContact CE-CD1 3.26Å; M1-R236 PolarHBondContact O-NE 3.18Å; M1-R236 PolarHBondContact O-NH2 3.31Å
2P39.6Very low62.7Low30 Ų3053.3 Ų53.320%0.19529%0.293CS..  trans-64.497.1143.32.214.8000106.8I4 Y22 N24P2-I4 PolarHBondContact O-N 2.79Å; P2-Y22 HydrophobicContact CG-CD2 3.99Å; P2-Y22 HydrophobicContact CG-CE2 4.42Å; P2-N24 WeakPolarHBondContact CD-ND2 3.47Å; P2-N24 PolarHBondContact O-ND2 3.33Å
3M48.8Very low65.1Low91 Ų9152.5 Ų52.545%0.44828%0.284SS..  trans-87.797.6168.5-82.4-89.7-76.600105.6M1 G5 I27 T238M1-M3 VanDerWaalsContact C-N 3.3Å; M1-M3 HydrophobicContact CB-CG 4.13Å; M1-M3 HydrophobicContact CG-CG 4.28Å; M1-M3 PolarHBondContact O-N 3.07Å; M1-M3 HydrophobicContact SD-CG 4.11Å; M1-M3 HydrophobicContact SD-SD 4.43Å; M3-G5 PolarHBondContact O-N 2.77Å; M3-I27 HydrophobicContact SD-CG2 4.33Å; M3-T238 HydrophobicContact CB-CG2 4.29Å
4I54.8Low67.3Low16 Ų1655.4 Ų55.48%0.08229%0.288CS..  trans-61.896.1160.7-54.9152.5000104.3P2 T8 I16 V28 V31 W35P2-I4 PolarHBondContact O-N 2.79Å; I4-T8 HydrophobicContact CG2-CG2 4.14Å; I4-I16 HydrophobicContact CD1-CB 4.44Å; I4-I16 HydrophobicContact CD1-CD1 3.57Å; I4-I16 HydrophobicContact CD1-CG1 4.42Å; I4-I16 HydrophobicContact CD1-CG2 3.32Å; I4-I16 HydrophobicContact CG1-CD1 3.93Å; I4-I16 HydrophobicContact CG1-CG2 3.82Å; I4-I16 HydrophobicContact CG2-CD1 3.9Å; I4-V28 HydrophobicContact CD1-CB 3.93Å; I4-V28 HydrophobicContact CD1-CG1 3.36Å; I4-V28 HydrophobicContact CD1-CG2 3.66Å; I4-V31 HydrophobicContact CB-CG1 4.06Å; I4-V31 HydrophobicContact CG2-CG1 3.71Å; I4-W35 HydrophobicContact CG2-CH2 3.05Å; I4-W35 HydrophobicContact CG2-CZ2 3.2Å; I4-W35 HydrophobicContact CG2-CZ3 3.95Å
5G53.8Low69.3Low28 Ų2855.7 Ų55.729%0.28929%0.287SS..  trans-65.5155.2176.900000109.2M3 G7 T8M3-G5 PolarHBondContact O-N 2.77Å; G5-G7 PolarHBondContact O-N 3.29Å; G5-T8 PolarHBondContact N-OG1 2.63Å; G5-T8 PolarHBondContact O-N 2.62Å; G5-T8 PolarHBondContact O-OG1 3.09Å
6Y49.4Very low71Confident177 Ų17752.8 Ų52.869%0.69427%0.272SS*.THydrogen-bonded Turntrans-47.4-25.7176.7-79.1-85.3000113.8Y9Y6-Y9 VanDerWaalsContact O-CE1 3.31Å; Y6-Y9 WeakPolarHBondContact O-CE1 3.43Å
7G58.8Low72.5Confident22 Ų2251 Ų5123%0.22726%0.263CS..THydrogen-bonded Turntrans-89.5-5.9178.200000117.2G5 Y9 T10 I11G5-G7 PolarHBondContact O-N 3.29Å; G7-Y9 PolarHBondContact O-N 3.24Å; G7-T10 VanDerWaalsContact CA-OG1 3.28Å; G7-T10 WeakPolarHBondContact CA-OG1 3.5Å; G7-T10 PolarHBondContact O-N 3.28Å; G7-T10 PolarHBondContact O-OG1 2.99Å; G7-I11 WeakPolarHBondContact O-CG1 3.48Å; G7-I11 PolarHBondContact O-N 2.86Å
8T72.9Confident73.9Confident15 Ų1548.2 Ų48.29%0.09225%0.249CC..Hα-helixtrans-60.1-44.6-171.5-64.70000112.7I4 G5 T10 I11 G12 Y13 W35I4-T8 HydrophobicContact CG2-CG2 4.14Å; G5-T8 PolarHBondContact N-OG1 2.63Å; G5-T8 PolarHBondContact O-N 2.62Å; G5-T8 PolarHBondContact O-OG1 3.09Å; T8-T10 VanDerWaalsContact C-N 3.33Å; T8-T10 PolarHBondContact O-N 2.65Å; T8-I11 PolarHBondContact O-N 3.01Å; T8-G12 PolarHBondContact O-N 3.09Å; T8-Y13 HydrophobicContact CG2-CD2 3.97Å; T8-Y13 HydrophobicContact CG2-CG 3.99Å; T8-Y13 PolarHBondContact O-N 2.95Å; T8-W35 HydrophobicContact CG2-CH2 4.07Å
9Y78.8Confident75.2Confident27 Ų2745.6 Ų45.611%0.10624%0.236CC..Hα-helixtrans-68.7-31.3174.378.5-75.2000113.1Y6 G7 I11 G12 R14 W35 R40 I41Y6-Y9 VanDerWaalsContact O-CE1 3.31Å; Y6-Y9 WeakPolarHBondContact O-CE1 3.43Å; G7-Y9 PolarHBondContact O-N 3.24Å; Y9-I11 VanDerWaalsContact C-N 3.29Å; Y9-I11 PolarHBondContact O-N 3.34Å; Y9-G12 WeakPolarHBondContact O-CA 3.19Å; Y9-G12 PolarHBondContact O-N 3.35Å; Y9-G12 VanDerWaalsContact O-N 3.08Å; Y9-R14 PolarHBondContact O-NH1 2.81Å; Y9-W35 AromaticContact CD1-CD1 3.73Å; Y9-W35 AromaticContact CD1-CD2 3.49Å; Y9-W35 HydrophobicContact CD1-CD2 3.49Å; Y9-W35 VanDerWaalsContact CD1-CD2 3.49Å; Y9-W35 AromaticContact CD1-CE2 3.21Å; Y9-W35 HydrophobicContact CD1-CE3 4.1Å; Y9-W35 AromaticContact CD1-CG 3.79Å; Y9-W35 HydrophobicContact CD1-CG 3.79Å; Y9-W35 HydrophobicContact CD1-CH2 4.12Å; Y9-W35 AromaticContact CD1-CZ2 3.54Å; Y9-W35 HydrophobicContact CD1-CZ2 3.54Å; Y9-W35 HydrophobicContact CD1-CZ3 4.38Å; Y9-W35 AromaticContact CD1-NE1 3.39Å; Y9-W35 AromaticContact CE1-CD1 3.57Å; Y9-W35 HydrophobicContact CE1-CD2 4.13Å; Y9-W35 AromaticContact CE1-CE2 3.85Å; Y9-W35 AromaticContact CE1-CG 3.95Å; Y9-W35 HydrophobicContact CE1-CG 3.95Å; Y9-W35 HydrophobicContact CE1-CZ2 4.49Å; Y9-W35 AromaticContact CE1-NE1 3.5Å; Y9-W35 AromaticContact CG-CD2 3.96Å; Y9-W35 HydrophobicContact CG-CD2 3.96Å; Y9-W35 HydrophobicContact CG-CE3 4.14Å; Y9-W35 HydrophobicContact CG-CG 4.37Å; Y9-W35 HydrophobicContact CG-CH2 4.38Å; Y9-W35 HydrophobicContact CG-CZ2 4.25Å; Y9-W35 HydrophobicContact CG-CZ3 4.35Å; Y9-W35 VanDerWaalsContact N-CH2 3.29Å; Y9-R40 HydrophobicContact CE2-CB 4.07Å; Y9-I41 HydrophobicContact CD2-CG2 4.49Å
10T80.9Confident76.3Confident87 Ų8745.3 Ų45.353%0.53423%0.232SC..Hα-helixtrans-70-27.8178.968.20000112.5G7 T8 G12G7-T10 VanDerWaalsContact CA-OG1 3.28Å; G7-T10 WeakPolarHBondContact CA-OG1 3.5Å; G7-T10 PolarHBondContact O-N 3.28Å; G7-T10 PolarHBondContact O-OG1 2.99Å; T8-T10 VanDerWaalsContact C-N 3.33Å; T8-T10 PolarHBondContact O-N 2.65Å; T10-G12 VanDerWaalsContact C-N 3.27Å
11I89.9Confident77.2Confident19 Ų1945.3 Ų45.310%0.09723%0.232CC..Hα-helixtrans-70-29.6171.2-68.1166.9000110.6G7 T8 Y9 Y13 I243 R244 F247G7-I11 WeakPolarHBondContact O-CG1 3.48Å; G7-I11 PolarHBondContact O-N 2.86Å; T8-I11 PolarHBondContact O-N 3.01Å; Y9-I11 VanDerWaalsContact C-N 3.29Å; Y9-I11 PolarHBondContact O-N 3.34Å; I11-Y13 HydrophobicContact CB-CD2 4.43Å; I11-Y13 HydrophobicContact CG2-CD2 4.12Å; I11-Y13 HydrophobicContact CG2-CE2 4.11Å; I11-I243 HydrophobicContact CD1-CB 4.25Å; I11-I243 HydrophobicContact CD1-CG2 3.67Å; I11-R244 HydrophobicContact CD1-CB 4.22Å; I11-F247 HydrophobicContact CG2-CB 3.69Å; I11-F247 HydrophobicContact CG2-CD1 3.82Å; I11-F247 HydrophobicContact CG2-CD2 4.4Å; I11-F247 HydrophobicContact CG2-CG 3.71Å; I11-F247 WeakPolarHBondContact O-CD1 3.22Å; I11-F247 WeakPolarHBondContact O-CE1 3.42Å
12G93.1Very high80.2Confident23 Ų2344.2 Ų44.224%0.23722%0.223CC..THydrogen-bonded Turntrans123.4-2.3176.900000114.4T8 Y9 T10 R14 F247T8-G12 PolarHBondContact O-N 3.09Å; Y9-G12 WeakPolarHBondContact O-CA 3.19Å; Y9-G12 PolarHBondContact O-N 3.35Å; Y9-G12 VanDerWaalsContact O-N 3.08Å; T10-G12 VanDerWaalsContact C-N 3.27Å; G12-R14 PolarHBondContact O-N 3.35Å; G12-R14 PolarHBondContact O-NH1 3.08Å; G12-F247 VanDerWaalsContact CA-CZ 3.47Å; G12-F247 WeakPolarHBondContact O-CE2 3.3Å; G12-F247 WeakPolarHBondContact O-CZ 3.3Å
13Y94.5Very high82.8Confident44 Ų4449.4 Ų49.417%0.17325%0.249CC..  trans-61137.1174.6-76-85.7000110.9T8 I11 I243 N246 F247T8-Y13 HydrophobicContact CG2-CD2 3.97Å; T8-Y13 HydrophobicContact CG2-CG 3.99Å; T8-Y13 PolarHBondContact O-N 2.95Å; I11-Y13 HydrophobicContact CB-CD2 4.43Å; I11-Y13 HydrophobicContact CG2-CD2 4.12Å; I11-Y13 HydrophobicContact CG2-CE2 4.11Å; Y13-I243 HydrophobicContact CD2-CG2 4.13Å; Y13-I243 HydrophobicContact CE2-CG2 3.64Å; Y13-I243 WeakPolarHBondContact CE2-O 3.2Å; Y13-I243 PolarHBondContact OH-O 2.79Å; Y13-N246 VanDerWaalsContact OH-C 3.27Å; Y13-N246 WeakPolarHBondContact OH-CB 3.31Å; Y13-N246 PolarHBondContact OH-O 3.31Å; Y13-F247 HydrophobicContact CD1-CD2 4Å; Y13-F247 HydrophobicContact CD1-CE2 4.42Å; Y13-F247 HydrophobicContact CD2-CB 4.42Å; Y13-F247 AromaticContact CD2-CD2 3.67Å; Y13-F247 HydrophobicContact CD2-CD2 3.67Å; Y13-F247 HydrophobicContact CD2-CE2 4.33Å; Y13-F247 HydrophobicContact CD2-CG 4.28Å; Y13-F247 AromaticContact CE1-CD2 3.88Å; Y13-F247 HydrophobicContact CE1-CD2 3.88Å; Y13-F247 HydrophobicContact CE2-CB 3.61Å; Y13-F247 AromaticContact CE2-CD2 3.57Å; Y13-F247 HydrophobicContact CE2-CD2 3.57Å; Y13-F247 AromaticContact CE2-CG 3.93Å; Y13-F247 HydrophobicContact CE2-CG 3.93Å; Y13-F247 AromaticContact CG-CD2 3.89Å; Y13-F247 HydrophobicContact CG-CD2 3.89Å; Y13-F247 HydrophobicContact CG-CE2 4.24Å; Y13-F247 AromaticContact CZ-CD2 3.67Å; Y13-F247 PolarHBondContact OH-N 2.79Å
14R95.4Very high85Confident93 Ų9345.2 Ų45.235%0.35123%0.228SC..  trans-124.5-16.6174.7-63.6-60.3178-93.92.4112.9Y9 G12 E45 F47Y9-R14 PolarHBondContact O-NH1 2.81Å; G12-R14 PolarHBondContact O-N 3.35Å; G12-R14 PolarHBondContact O-NH1 3.08Å; R14-E45 WeakPolarHBondContact CB-O 3.31Å; R14-E45 VanDerWaalsContact CD-O 3.3Å; R14-E45 WeakPolarHBondContact CD-O 3.49Å; R14-F47 PolarHBondContact O-N 3.41Å
15H96.9Very high87Confident59 Ų5944.8 Ų44.827%0.27323%0.226SC..EExtended strand (participates in β ladder)trans-98.7126175.5-177-172.7000110.8F47 T49H15-F47 CarbonylContact C-O 3.55Å; H15-F47 VanDerWaalsContact CA-O 3.27Å; H15-F47 WeakPolarHBondContact CA-O 3.4Å; H15-F47 HydrophobicContact CB-CB 4.46Å; H15-F47 AromaticContact CD2-CD1 3.51Å; H15-F47 PolarHBondContact CD2-O 2.94Å; H15-F47 AromaticContact NE2-CD1 3.7Å; H15-F47 AromaticContact NE2-CE1 3.96Å; H15-T49 PolarHBondContact NE2-OG1 3.3Å
16I96.3Very high89.1Confident9 Ų947.7 Ų47.75%0.04623%0.234CC..EExtended strand (participates in β ladder)trans-120.6120.9173.7-54.7-165.4000109.3I4 V28 L32 W35 F47 V48 T49I4-I16 HydrophobicContact CD1-CB 4.44Å; I4-I16 HydrophobicContact CD1-CD1 3.57Å; I4-I16 HydrophobicContact CD1-CG1 4.42Å; I4-I16 HydrophobicContact CD1-CG2 3.32Å; I4-I16 HydrophobicContact CG1-CD1 3.93Å; I4-I16 HydrophobicContact CG1-CG2 3.82Å; I4-I16 HydrophobicContact CG2-CD1 3.9Å; I16-V28 HydrophobicContact CG2-CG1 4.38Å; I16-L32 HydrophobicContact CD1-CD2 3.72Å; I16-W35 HydrophobicContact CD1-CH2 4.1Å; I16-W35 HydrophobicContact CD1-CZ3 3.69Å; I16-F47 PolarHBondContact N-O 3.09Å; I16-V48 WeakPolarHBondContact O-CA 3.41Å; I16-T49 PolarHBondContact O-N 3.19Å
17D97.8Very high91.3Very high23 Ų2342.1 Ų42.112%0.12322%0.216CC..EExtended strand (participates in β ladder)trans-101119.1173.9-177.4-89.1000110.6K51 Q155 I234D17-K51 IonicContact OD1-NZ 3.57Å; D17-K51 PolarHBondContact OD1-NZ 2.71Å; D17-K51 IonicContact OD2-NZ 3.21Å; D17-K51 PolarHBondContact OD2-NZ 2.8Å; D17-Q155 PolarHBondContact OD2-NE2 3.05Å; D17-I234 HydrophobicContact CB-CB 4.31Å; D17-I234 HydrophobicContact CB-CD1 3.95Å; D17-I234 HydrophobicContact CB-CG2 3.97Å
18T97.7Very high93Very high0 Ų041.1 Ų41.10%021%0.206CC..  trans-127-178.8174.1-170.20000110.3E25 T49 K51 L73T18-E25 HydrophobicContact CG2-CG 4.35Å; T18-T49 CarbonylContact C-O 3.55Å; T18-T49 WeakPolarHBondContact CG2-O 3.28Å; T18-T49 PolarHBondContact N-O 2.94Å; T18-K51 PolarHBondContact O-NZ 2.94Å; T18-L73 HydrophobicContact CG2-CD1 4.15Å; T18-L73 HydrophobicContact CG2-CD2 4Å
19A98Very high94.2Very high0 Ų040.4 Ų40.40%020%0.201CC..  trans-161.1150.7169.800000109.5I21 Y22 K51 H84A19-I21 HydrophobicContact CB-CG1 4.35Å; A19-I21 PolarHBondContact O-N 3.42Å; A19-Y22 HydrophobicContact CB-CD1 4.03Å; A19-Y22 HydrophobicContact CB-CD2 3.78Å; A19-Y22 HydrophobicContact CB-CE1 3.86Å; A19-Y22 HydrophobicContact CB-CE2 3.62Å; A19-Y22 HydrophobicContact CB-CG 3.96Å; A19-Y22 VanDerWaalsContact N-CD2 3.26Å; A19-Y22 WeakPolarHBondContact O-CB 3.46Å; A19-Y22 PolarHBondContact O-N 3.48Å; A19-K51 HydrophobicContact CB-CB 3.92Å; A19-K51 HydrophobicContact CB-CD 3.97Å; A19-K51 HydrophobicContact CB-CG 3.86Å; A19-H84 WeakPolarHBondContact CB-CE1 3.41Å
20Y97.4Very high95Very high39 Ų3943.5 Ų43.515%0.15322%0.217CC..G310 helixtrans-47.8-49173.5-173.2-80000112.3Y22 N23 E25 P53 F55 E68 R91Y20-Y22 PolarHBondContact O-N 3.48Å; Y20-Y22 VanDerWaalsContact O-N 3.08Å; Y20-N23 PolarHBondContact O-N 3.47Å; Y20-N23 VanDerWaalsContact O-N 3.09Å; Y20-E25 WeakPolarHBondContact CA-OE2 3.28Å; Y20-P53 HydrophobicContact CD1-CB 4.32Å; Y20-P53 HydrophobicContact CD1-CG 4.09Å; Y20-P53 HydrophobicContact CG-CG 4.12Å; Y20-F55 AromaticContact CD1-CZ 3.79Å; Y20-F55 HydrophobicContact CD1-CZ 3.79Å; Y20-F55 HydrophobicContact CE1-CE1 4.38Å; Y20-F55 HydrophobicContact CE1-CE2 4.37Å; Y20-F55 AromaticContact CE1-CZ 3.51Å; Y20-F55 HydrophobicContact CE1-CZ 3.51Å; Y20-E68 HydrophobicContact CE2-CB 4.43Å; Y20-E68 VanDerWaalsContact CE2-CD 3.47Å; Y20-E68 HydrophobicContact CE2-CG 3.99Å; Y20-E68 WeakPolarHBondContact CE2-OE1 3.37Å; Y20-E68 PolarHBondContact OH-OE1 3.45Å; Y20-R91 PolarHBondContact OH-NH2 2.95Å
21I95.6Very high95.7Very high46 Ų4640.1 Ų40.124%0.23620%0.196CC..G310 helixtrans-70-9.4-17472171.5000114.3A19 N23 P53 H84 V96A19-I21 HydrophobicContact CB-CG1 4.35Å; A19-I21 PolarHBondContact O-N 3.42Å; I21-N23 PolarHBondContact O-N 3.32Å; I21-P53 HydrophobicContact CG2-CB 3.69Å; I21-H84 WeakPolarHBondContact CD1-CE1 3.41Å; I21-H84 WeakPolarHBondContact CD1-ND1 3.41Å; I21-H84 WeakPolarHBondContact CG1-CE1 3.33Å; I21-V96 HydrophobicContact CB-CG1 3.99Å; I21-V96 HydrophobicContact CG2-CG1 3.65Å
22Y94.3Very high95.9Very high81 Ų8139.2 Ų39.232%0.31819%0.191SC..G310 helixtrans-73.7-10.8174.4-60.5-17.1000112.1P2 A19 Y20 N24 K51 H84P2-Y22 HydrophobicContact CG-CD2 3.99Å; P2-Y22 HydrophobicContact CG-CE2 4.42Å; A19-Y22 HydrophobicContact CB-CD1 4.03Å; A19-Y22 HydrophobicContact CB-CD2 3.78Å; A19-Y22 HydrophobicContact CB-CE1 3.86Å; A19-Y22 HydrophobicContact CB-CE2 3.62Å; A19-Y22 HydrophobicContact CB-CG 3.96Å; A19-Y22 VanDerWaalsContact N-CD2 3.26Å; A19-Y22 WeakPolarHBondContact O-CB 3.46Å; A19-Y22 PolarHBondContact O-N 3.48Å; Y20-Y22 PolarHBondContact O-N 3.48Å; Y20-Y22 VanDerWaalsContact O-N 3.08Å; Y22-N24 WeakPolarHBondContact CB-OD1 3.48Å; Y22-N24 PolarHBondContact O-N 3.16Å; Y22-K51 PolarHBondContact OH-NZ 2.78Å; Y22-H84 AromaticContact CE1-CE1 3.92Å
23N93.7Very high96Very high139 Ų13940.2 Ų40.274%0.74319%0.194SC*.SBendtrans5244.8177.4-165.546.3000112.1Y20 I21Y20-N23 PolarHBondContact O-N 3.47Å; Y20-N23 VanDerWaalsContact O-N 3.09Å; I21-N23 PolarHBondContact O-N 3.32Å
24N94.6Very high96Very high2 Ų241.6 Ų41.61%0.01121%0.205CC..  trans-154.317.8-17982.5-52.3000113.6M1 P2 Y22 D26 I27 V28M1-N24 HydrophobicContact CG-CB 4.39Å; P2-N24 WeakPolarHBondContact CD-ND2 3.47Å; P2-N24 PolarHBondContact O-ND2 3.33Å; Y22-N24 WeakPolarHBondContact CB-OD1 3.48Å; Y22-N24 PolarHBondContact O-N 3.16Å; N24-D26 VanDerWaalsContact C-OD1 3.23Å; N24-D26 VanDerWaalsContact CA-OD1 3.3Å; N24-D26 WeakPolarHBondContact CA-OD1 3.3Å; N24-D26 PolarHBondContact O-N 3.33Å; N24-I27 HydrophobicContact CB-CD1 4.37Å; N24-I27 PolarHBondContact O-N 2.95Å; N24-V28 WeakPolarHBondContact O-CG2 3.46Å; N24-V28 PolarHBondContact O-N 3.42Å
25E97.5Very high95.9Very high8 Ų837.4 Ų37.44%0.03719%0.189CC..Hα-helixtrans-64.3-30.5177.3-70-162.8115.800112.3T18 Y20 V28 G29 T50 S69 S72 L73T18-E25 HydrophobicContact CG2-CG 4.35Å; Y20-E25 WeakPolarHBondContact CA-OE2 3.28Å; E25-V28 PolarHBondContact O-N 3.42Å; E25-G29 PolarHBondContact O-N 3.43Å; E25-T50 VanDerWaalsContact OE1-CB 3.26Å; E25-T50 WeakPolarHBondContact OE1-CB 3.35Å; E25-T50 PolarHBondContact OE1-OG1 2.84Å; E25-S69 PolarHBondContact OE1-OG 3.19Å; E25-S69 WeakPolarHBondContact OE2-CA 3.34Å; E25-S69 VanDerWaalsContact OE2-CB 3.23Å; E25-S69 WeakPolarHBondContact OE2-CB 3.28Å; E25-S69 PolarHBondContact OE2-OG 3.03Å; E25-S72 CarbonylContact O-C 3.53Å; E25-L73 HydrophobicContact CB-CD2 4.01Å; E25-L73 HydrophobicContact CB-CG 4.12Å; E25-L73 HydrophobicContact CG-CD2 4.33Å; E25-L73 HydrophobicContact CG-CG 4.49Å; E25-L73 WeakPolarHBondContact O-CD2 3.11Å
26D97.1Very high95.7Very high88 Ų8837 Ų3747%0.47119%0.188SC..Hα-helixtrans-60.1-48.4170.961.8-34.7000111.7N24 V28 G29 E30 S72N24-D26 VanDerWaalsContact C-OD1 3.23Å; N24-D26 VanDerWaalsContact CA-OD1 3.3Å; N24-D26 WeakPolarHBondContact CA-OD1 3.3Å; N24-D26 PolarHBondContact O-N 3.33Å; D26-V28 VanDerWaalsContact C-N 3.34Å; D26-V28 PolarHBondContact O-N 3.31Å; D26-G29 PolarHBondContact O-N 2.97Å; D26-G29 VanDerWaalsContact O-N 3.14Å; D26-E30 PolarHBondContact O-N 3.02Å; D26-S72 WeakPolarHBondContact CA-O 3.28Å
27I95.6Very high95.7Very high60 Ų6040.6 Ų40.631%0.30822%0.22SC..Hα-helixtrans-64.4-42.5178.1-61.9173.5000110.4M1 M3 N24 G29 E30 V31M1-I27 HydrophobicContact CE-CD1 3.26Å; M3-I27 HydrophobicContact SD-CG2 4.33Å; N24-I27 HydrophobicContact CB-CD1 4.37Å; N24-I27 PolarHBondContact O-N 2.95Å; I27-G29 VanDerWaalsContact C-N 3.31Å; I27-E30 PolarHBondContact O-N 3.23Å; I27-V31 WeakPolarHBondContact O-CG2 3.48Å; I27-V31 PolarHBondContact O-N 3.03Å
28V95.4Very high95.4Very high2 Ų242 Ų421%0.01223%0.232CC..Hα-helixtrans-61.4-42.7173.8168.90000110.5I4 I16 N24 E25 D26 E30 V31 L32 L73I4-V28 HydrophobicContact CD1-CB 3.93Å; I4-V28 HydrophobicContact CD1-CG1 3.36Å; I4-V28 HydrophobicContact CD1-CG2 3.66Å; I16-V28 HydrophobicContact CG2-CG1 4.38Å; N24-V28 WeakPolarHBondContact O-CG2 3.46Å; N24-V28 PolarHBondContact O-N 3.42Å; E25-V28 PolarHBondContact O-N 3.42Å; D26-V28 VanDerWaalsContact C-N 3.34Å; D26-V28 PolarHBondContact O-N 3.31Å; V28-E30 PolarHBondContact O-N 2.74Å; V28-V31 PolarHBondContact O-N 2.92Å; V28-L32 HydrophobicContact CG1-CD1 3.81Å; V28-L32 HydrophobicContact CG1-CG 4.15Å; V28-L32 WeakPolarHBondContact O-CB 3.33Å; V28-L32 WeakPolarHBondContact O-CG 3.39Å; V28-L32 PolarHBondContact O-N 3.23Å; V28-L73 HydrophobicContact CB-CD2 3.96Å; V28-L73 HydrophobicContact CG1-CD2 3.55Å
29G97.2Very high95.1Very high0 Ų045.2 Ų45.20%027%0.265CS..Hα-helixtrans-61.8-39.4178.300000113.3E25 D26 I27 L32 S33 L73E25-G29 PolarHBondContact O-N 3.43Å; D26-G29 PolarHBondContact O-N 2.97Å; D26-G29 VanDerWaalsContact O-N 3.14Å; I27-G29 VanDerWaalsContact C-N 3.31Å; G29-L32 PolarHBondContact O-N 2.93Å; G29-S33 WeakPolarHBondContact O-CB 3.5Å; G29-S33 PolarHBondContact O-N 3.27Å; G29-L73 VanDerWaalsContact CA-O 3.24Å; G29-L73 WeakPolarHBondContact CA-O 3.48Å
30E96.7Very high94.6Very high91 Ų9154.1 Ų54.143%0.42530%0.298SS..Hα-helixtrans-62-44172.3-66.8-56.7159.700112.1D26 I27 V28 S33 N34 K74D26-E30 PolarHBondContact O-N 3.02Å; I27-E30 PolarHBondContact O-N 3.23Å; V28-E30 PolarHBondContact O-N 2.74Å; E30-S33 PolarHBondContact O-N 2.8Å; E30-N34 WeakPolarHBondContact O-CB 2.93Å; E30-N34 VanDerWaalsContact O-CG 3.26Å; E30-N34 PolarHBondContact O-N 3.35Å; E30-N34 PolarHBondContact O-ND2 2.65Å; E30-N34 VanDerWaalsContact O-ND2 3.08Å; E30-K74 WeakPolarHBondContact OE1-CE 3.32Å; E30-K74 IonicContact OE1-NZ 3.86Å; E30-K74 PolarHBondContact OE1-NZ 3.26Å; E30-K74 IonicContact OE2-NZ 3.94Å; E30-K74 PolarHBondContact OE2-NZ 2.71Å
31V94.1Very high94.4Very high16 Ų1652.4 Ų52.410%0.09729%0.292CS..Hα-helixtrans-63.5-46.8178175.10000110.8I4 I27 V28 N34 W35I4-V31 HydrophobicContact CB-CG1 4.06Å; I4-V31 HydrophobicContact CG2-CG1 3.71Å; I27-V31 WeakPolarHBondContact O-CG2 3.48Å; I27-V31 PolarHBondContact O-N 3.03Å; V28-V31 PolarHBondContact O-N 2.92Å; V31-N34 PolarHBondContact O-N 2.69Å; V31-W35 HydrophobicContact CG1-CD2 4.13Å; V31-W35 VanDerWaalsContact CG1-CE2 3.49Å; V31-W35 HydrophobicContact CG1-CZ2 3.79Å; V31-W35 VanDerWaalsContact O-CG 3.24Å; V31-W35 PolarHBondContact O-N 2.78Å
32L95.1Very high94.3Very high1 Ų156.2 Ų56.21%0.00531%0.306CS..Hα-helixtrans-60.5-46.7177.3-72.5177000111.6I16 V28 G29 N34 W35 L36 L46 V48 L73 L75I16-L32 HydrophobicContact CD1-CD2 3.72Å; V28-L32 HydrophobicContact CG1-CD1 3.81Å; V28-L32 HydrophobicContact CG1-CG 4.15Å; V28-L32 WeakPolarHBondContact O-CB 3.33Å; V28-L32 WeakPolarHBondContact O-CG 3.39Å; V28-L32 PolarHBondContact O-N 3.23Å; G29-L32 PolarHBondContact O-N 2.93Å; L32-N34 VanDerWaalsContact C-N 3.33Å; L32-N34 PolarHBondContact O-N 2.91Å; L32-W35 HydrophobicContact CD2-CE3 4.26Å; L32-W35 PolarHBondContact O-N 3Å; L32-L36 VanDerWaalsContact O-CG 3.31Å; L32-L36 WeakPolarHBondContact O-CG 3.39Å; L32-L36 PolarHBondContact O-N 3.08Å; L32-L46 HydrophobicContact CD2-CD1 3.93Å; L32-V48 HydrophobicContact CD1-CG1 4.28Å; L32-V48 HydrophobicContact CD1-CG2 4.12Å; L32-V48 HydrophobicContact CD2-CG2 4.41Å; L32-L73 HydrophobicContact CD1-CD2 4.41Å; L32-L75 HydrophobicContact CD1-CD1 4.17Å
33S95.4Very high94.5Very high43 Ų4353.9 Ų53.930%0.30130%0.297SS..Hα-helixtrans-59.6-44.1178.3-175.10000111.5G29 E30 W35 L36 A37G29-S33 WeakPolarHBondContact O-CB 3.5Å; G29-S33 PolarHBondContact O-N 3.27Å; E30-S33 PolarHBondContact O-N 2.8Å; S33-W35 PolarHBondContact O-N 2.9Å; S33-L36 PolarHBondContact O-N 3.16Å; S33-A37 VanDerWaalsContact O-CB 3.22Å; S33-A37 WeakPolarHBondContact O-CB 3.47Å; S33-A37 PolarHBondContact O-N 2.98Å
34N93.6Very high94.6Very high74 Ų7453.6 Ų53.640%0.39629%0.291SS..Hα-helixtrans-63.7-39.9175.9-73.9-33.8000112.7E30 V31 L32 S38E30-N34 WeakPolarHBondContact O-CB 2.93Å; E30-N34 VanDerWaalsContact O-CG 3.26Å; E30-N34 PolarHBondContact O-N 3.35Å; E30-N34 PolarHBondContact O-ND2 2.65Å; E30-N34 VanDerWaalsContact O-ND2 3.08Å; V31-N34 PolarHBondContact O-N 2.69Å; L32-N34 VanDerWaalsContact C-N 3.33Å; L32-N34 PolarHBondContact O-N 2.91Å; N34-S38 PolarHBondContact O-N 3.36Å; N34-S38 VanDerWaalsContact O-N 3.09Å
35W93Very high94.7Very high5 Ų557.8 Ų57.82%0.01931%0.311CS..Hα-helixtrans-63.5-46.6176.3-691.9000111.9I4 T8 Y9 I16 V31 L32 S33 S38 I41 L46I4-W35 HydrophobicContact CG2-CH2 3.05Å; I4-W35 HydrophobicContact CG2-CZ2 3.2Å; I4-W35 HydrophobicContact CG2-CZ3 3.95Å; T8-W35 HydrophobicContact CG2-CH2 4.07Å; Y9-W35 AromaticContact CD1-CD1 3.73Å; Y9-W35 AromaticContact CD1-CD2 3.49Å; Y9-W35 HydrophobicContact CD1-CD2 3.49Å; Y9-W35 VanDerWaalsContact CD1-CD2 3.49Å; Y9-W35 AromaticContact CD1-CE2 3.21Å; Y9-W35 HydrophobicContact CD1-CE3 4.1Å; Y9-W35 AromaticContact CD1-CG 3.79Å; Y9-W35 HydrophobicContact CD1-CG 3.79Å; Y9-W35 HydrophobicContact CD1-CH2 4.12Å; Y9-W35 AromaticContact CD1-CZ2 3.54Å; Y9-W35 HydrophobicContact CD1-CZ2 3.54Å; Y9-W35 HydrophobicContact CD1-CZ3 4.38Å; Y9-W35 AromaticContact CD1-NE1 3.39Å; Y9-W35 AromaticContact CE1-CD1 3.57Å; Y9-W35 HydrophobicContact CE1-CD2 4.13Å; Y9-W35 AromaticContact CE1-CE2 3.85Å; Y9-W35 AromaticContact CE1-CG 3.95Å; Y9-W35 HydrophobicContact CE1-CG 3.95Å; Y9-W35 HydrophobicContact CE1-CZ2 4.49Å; Y9-W35 AromaticContact CE1-NE1 3.5Å; Y9-W35 AromaticContact CG-CD2 3.96Å; Y9-W35 HydrophobicContact CG-CD2 3.96Å; Y9-W35 HydrophobicContact CG-CE3 4.14Å; Y9-W35 HydrophobicContact CG-CG 4.37Å; Y9-W35 HydrophobicContact CG-CH2 4.38Å; Y9-W35 HydrophobicContact CG-CZ2 4.25Å; Y9-W35 HydrophobicContact CG-CZ3 4.35Å; Y9-W35 VanDerWaalsContact N-CH2 3.29Å; I16-W35 HydrophobicContact CD1-CH2 4.1Å; I16-W35 HydrophobicContact CD1-CZ3 3.69Å; V31-W35 HydrophobicContact CG1-CD2 4.13Å; V31-W35 VanDerWaalsContact CG1-CE2 3.49Å; V31-W35 HydrophobicContact CG1-CZ2 3.79Å; V31-W35 VanDerWaalsContact O-CG 3.24Å; V31-W35 PolarHBondContact O-N 2.78Å; L32-W35 HydrophobicContact CD2-CE3 4.26Å; L32-W35 PolarHBondContact O-N 3Å; S33-W35 PolarHBondContact O-N 2.9Å; W35-S38 WeakPolarHBondContact O-CB 3.35Å; W35-S38 PolarHBondContact O-N 3.47Å; W35-S38 PolarHBondContact O-OG 3.19Å; W35-I41 HydrophobicContact CB-CG2 3.9Å; W35-L46 HydrophobicContact CE3-CD2 4.37Å; W35-L46 HydrophobicContact CZ3-CD2 4.28Å
36L94.4Very high94.7Very high49 Ų4957.6 Ų57.626%0.25731%0.31SS..Hα-helixtrans-66.2-43178.9-65.7171.7000111.4L32 S33 S38 G39 R43 L46 L75L32-L36 VanDerWaalsContact O-CG 3.31Å; L32-L36 WeakPolarHBondContact O-CG 3.39Å; L32-L36 PolarHBondContact O-N 3.08Å; S33-L36 PolarHBondContact O-N 3.16Å; L36-S38 PolarHBondContact O-N 3.38Å; L36-G39 PolarHBondContact O-N 2.98Å; L36-R43 HydrophobicContact CD2-CB 4.13Å; L36-L46 HydrophobicContact CD2-CD1 4.18Å; L36-L75 HydrophobicContact CD1-CD2 4.47Å
37A94.9Very high94.7Very high85 Ų8557.1 Ų57.170%0.70230%0.304SS*.Hα-helixtrans-62.8-26.4176.800000112.9S33 G39S33-A37 VanDerWaalsContact O-CB 3.22Å; S33-A37 WeakPolarHBondContact O-CB 3.47Å; S33-A37 PolarHBondContact O-N 2.98Å; A37-G39 PolarHBondContact O-N 3.43Å
38S92.4Very high94.9Very high54 Ų5454.3 Ų54.338%0.37829%0.289SS..THydrogen-bonded Turntrans-68.1-15.6175.881.70000114N34 W35 L36 R40N34-S38 PolarHBondContact O-N 3.36Å; N34-S38 VanDerWaalsContact O-N 3.09Å; W35-S38 WeakPolarHBondContact O-CB 3.35Å; W35-S38 PolarHBondContact O-N 3.47Å; W35-S38 PolarHBondContact O-OG 3.19Å; L36-S38 PolarHBondContact O-N 3.38Å; S38-R40 PolarHBondContact O-N 3.45Å; S38-R40 WeakPolarHBondContact OG-CB 3.47Å; S38-R40 PolarHBondContact OG-N 2.85Å
39G91.9Very high95Very high67 Ų6754.2 Ų54.269%0.69129%0.289SS*.THydrogen-bonded Turntrans69.92.5-176.100000115L36 A37L36-G39 PolarHBondContact O-N 2.98Å; A37-G39 PolarHBondContact O-N 3.43Å
40R86.2Confident95.1Very high186 Ų18654.2 Ų54.270%0.70229%0.289SS*.SBendtrans-83.8-13.9-177.8-63.3-179.7-178.5-177.5-0.1114.1Y9 S38Y9-R40 HydrophobicContact CE2-CB 4.07Å; S38-R40 PolarHBondContact O-N 3.45Å; S38-R40 WeakPolarHBondContact OG-CB 3.47Å; S38-R40 PolarHBondContact OG-N 2.85Å
41I92.9Very high95.2Very high4 Ų449.9 Ų49.92%0.02127%0.269CS..SBendtrans-147.9139.9178.8-170.8162.4000108.8Y9 W35 E45 L46Y9-I41 HydrophobicContact CD2-CG2 4.49Å; W35-I41 HydrophobicContact CB-CG2 3.9Å; I41-E45 HydrophobicContact CD1-CB 4.42Å; I41-E45 HydrophobicContact CG1-CB 3.91Å; I41-L46 HydrophobicContact CD1-CD1 4.4Å; I41-L46 HydrophobicContact CD1-CD2 3.45Å; I41-L46 VanDerWaalsContact CD1-CD2 3.45Å; I41-L46 HydrophobicContact CD1-CG 3.75Å; I41-L46 HydrophobicContact CG1-CD2 4.39Å; I41-L46 HydrophobicContact CG1-CG 4.15Å
42K95.3Very high95.4Very high125 Ų12549.1 Ų49.154%0.54326%0.264SS..  trans-95.2159.4176.6-54.9-176.6-175.6177.70111.3E44 E45K42-E44 VanDerWaalsContact C-N 3.27Å; K42-E44 HydrophobicContact CB-CG 4.23Å; K42-E44 WeakPolarHBondContact CB-OE2 3.44Å; K42-E44 WeakPolarHBondContact CD-OE1 3.21Å; K42-E44 PolarHBondContact O-N 3.46Å; K42-E45 HydrophobicContact CB-CG 4.23Å; K42-E45 WeakPolarHBondContact CB-OE2 3.39Å; K42-E45 PolarHBondContact N-OE2 2.89Å; K42-E45 WeakPolarHBondContact O-CB 3.42Å; K42-E45 PolarHBondContact O-N 2.88Å; K42-E45 VanDerWaalsContact O-N 3.09Å
43R97.3Very high95.6Very high33 Ų3349 Ų4913%0.12526%0.264CS..G310 helixtrans-61.2-39-179.2174.658.2-168.896.5-5.1111.6L36 E45 L46 Y77 D79L36-R43 HydrophobicContact CD2-CB 4.13Å; R43-E45 PolarHBondContact O-N 2.89Å; R43-L46 PolarHBondContact NH1-O 3.31Å; R43-L46 PolarHBondContact O-N 2.84Å; R43-L46 VanDerWaalsContact O-N 3.16Å; R43-Y77 HydrophobicContact CG-CE1 3.88Å; R43-Y77 VanDerWaalsContact NH2-CE2 3.33Å; R43-Y77 PolarHBondContact NH2-O 3.38Å; R43-D79 IonicContact CZ-OD2 2.69Å; R43-D79 IonicContact NH1-OD1 3.9Å; R43-D79 IonicContact NH1-OD2 2.65Å; R43-D79 PolarHBondContact NH1-OD2 3.35Å; R43-D79 IonicContact NH2-OD1 2.66Å; R43-D79 IonicContact NH2-OD2 2.91Å; R43-D79 PolarHBondContact NH2-OD2 3.22Å
44E96.9Very high95.7Very high132 Ų13247 Ų4762%0.61725%0.25SC*.G310 helixtrans-70.6-12.3178.363.3-91.3-153.700114.3K42K42-E44 VanDerWaalsContact C-N 3.27Å; K42-E44 HydrophobicContact CB-CG 4.23Å; K42-E44 WeakPolarHBondContact CB-OE2 3.44Å; K42-E44 WeakPolarHBondContact CD-OE1 3.21Å; K42-E44 PolarHBondContact O-N 3.46Å
45E96.3Very high95.9Very high91 Ų9144.4 Ų44.443%0.42524%0.235SC..G310 helixtrans-87.2-11.9172.6-63.6179.591.600112.4R14 I41 K42 R43R14-E45 WeakPolarHBondContact CB-O 3.31Å; R14-E45 VanDerWaalsContact CD-O 3.3Å; R14-E45 WeakPolarHBondContact CD-O 3.49Å; I41-E45 HydrophobicContact CD1-CB 4.42Å; I41-E45 HydrophobicContact CG1-CB 3.91Å; K42-E45 HydrophobicContact CB-CG 4.23Å; K42-E45 WeakPolarHBondContact CB-OE2 3.39Å; K42-E45 PolarHBondContact N-OE2 2.89Å; K42-E45 WeakPolarHBondContact O-CB 3.42Å; K42-E45 PolarHBondContact O-N 2.88Å; K42-E45 VanDerWaalsContact O-N 3.09Å; R43-E45 PolarHBondContact O-N 2.89Å
46L96.7Very high96.1Very high4 Ų444.8 Ų44.82%0.02124%0.238CC..  trans-100141.3178.6-68.9171.5000110.6L32 W35 L36 I41 R43 V48L32-L46 HydrophobicContact CD2-CD1 3.93Å; W35-L46 HydrophobicContact CE3-CD2 4.37Å; W35-L46 HydrophobicContact CZ3-CD2 4.28Å; L36-L46 HydrophobicContact CD2-CD1 4.18Å; I41-L46 HydrophobicContact CD1-CD1 4.4Å; I41-L46 HydrophobicContact CD1-CD2 3.45Å; I41-L46 VanDerWaalsContact CD1-CD2 3.45Å; I41-L46 HydrophobicContact CD1-CG 3.75Å; I41-L46 HydrophobicContact CG1-CD2 4.39Å; I41-L46 HydrophobicContact CG1-CG 4.15Å; R43-L46 PolarHBondContact NH1-O 3.31Å; R43-L46 PolarHBondContact O-N 2.84Å; R43-L46 VanDerWaalsContact O-N 3.16Å; L46-V48 HydrophobicContact CB-CG2 4.39Å
47F98.1Very high96.3Very high77 Ų7742.6 Ų42.634%0.33823%0.227SC..EExtended strand (participates in β ladder)trans-114.1105.3169.7-166.8-79.4000108.7R14 H15 I16 T49 D79 L80R14-F47 PolarHBondContact O-N 3.41Å; H15-F47 CarbonylContact C-O 3.55Å; H15-F47 VanDerWaalsContact CA-O 3.27Å; H15-F47 WeakPolarHBondContact CA-O 3.4Å; H15-F47 HydrophobicContact CB-CB 4.46Å; H15-F47 AromaticContact CD2-CD1 3.51Å; H15-F47 PolarHBondContact CD2-O 2.94Å; H15-F47 AromaticContact NE2-CD1 3.7Å; H15-F47 AromaticContact NE2-CE1 3.96Å; I16-F47 PolarHBondContact N-O 3.09Å; F47-T49 WeakPolarHBondContact CE1-OG1 3.23Å; F47-D79 WeakPolarHBondContact CA-OD2 3.3Å; F47-D79 HydrophobicContact CB-CB 4.48Å; F47-D79 HydrophobicContact CD1-CB 4.06Å; F47-D79 HydrophobicContact CD2-CB 3.66Å; F47-D79 HydrophobicContact CE1-CB 4.2Å; F47-D79 HydrophobicContact CE2-CB 3.8Å; F47-D79 HydrophobicContact CG-CB 3.81Å; F47-D79 HydrophobicContact CZ-CB 4.08Å; F47-L80 HydrophobicContact CE1-CB 3.6Å; F47-L80 HydrophobicContact CE1-CD2 4.05Å; F47-L80 HydrophobicContact CE1-CG 4.5Å; F47-L80 HydrophobicContact CZ-CB 3.69Å; F47-L80 HydrophobicContact CZ-CD2 4.27Å
48V98.4Very high96.5Very high1 Ų143.9 Ų43.91%0.00621%0.214CC..EExtended strand (participates in β ladder)trans-107.2127.9-179.1-1690000109.2I16 L32 L46 L73 L75 I78 D79 L80I16-V48 WeakPolarHBondContact O-CA 3.41Å; L32-V48 HydrophobicContact CD1-CG1 4.28Å; L32-V48 HydrophobicContact CD1-CG2 4.12Å; L32-V48 HydrophobicContact CD2-CG2 4.41Å; L46-V48 HydrophobicContact CB-CG2 4.39Å; V48-L73 HydrophobicContact CG1-CD1 4.44Å; V48-L75 HydrophobicContact CB-CD1 4.11Å; V48-L75 HydrophobicContact CG1-CD1 4.13Å; V48-L75 HydrophobicContact CG2-CD1 4.08Å; V48-I78 HydrophobicContact CB-CD1 3.89Å; V48-I78 HydrophobicContact CG1-CD1 3.73Å; V48-I78 VanDerWaalsContact O-CD1 3.28Å; V48-I78 WeakPolarHBondContact O-CD1 3.41Å; V48-I78 VanDerWaalsContact O-CG1 3.3Å; V48-I78 WeakPolarHBondContact O-CG1 3.32Å; V48-D79 PolarHBondContact N-OD2 2.91Å; V48-D79 WeakPolarHBondContact O-CB 3.4Å; V48-D79 PolarHBondContact O-N 3.19Å; V48-D79 VanDerWaalsContact O-N 3.08Å; V48-L80 PolarHBondContact O-N 2.98Å
49T98.8Very high96.8Very high0 Ų045.5 Ų45.50%021%0.214CC..EExtended strand (participates in β ladder)trans-110.8131.5177.5-56.20000110H15 I16 T18 F47 L80 L82H15-T49 PolarHBondContact NE2-OG1 3.3Å; I16-T49 PolarHBondContact O-N 3.19Å; T18-T49 CarbonylContact C-O 3.55Å; T18-T49 WeakPolarHBondContact CG2-O 3.28Å; T18-T49 PolarHBondContact N-O 2.94Å; F47-T49 WeakPolarHBondContact CE1-OG1 3.23Å; T49-L80 VanDerWaalsContact CA-O 3.28Å; T49-L80 WeakPolarHBondContact CA-O 3.49Å; T49-L80 HydrophobicContact CG2-CB 4.02Å; T49-L80 HydrophobicContact CG2-CD2 3.85Å; T49-L80 HydrophobicContact CG2-CG 3.92Å; T49-L82 HydrophobicContact CG2-CD1 3.91Å; T49-L82 HydrophobicContact CG2-CG 4.11Å
50T98.8Very high97.1Very high0 Ų046.1 Ų46.10%021%0.212CC..EExtended strand (participates in β ladder)trans-129.7174.9164-164.40000111.3E25 L66 L73 I78 L80 Y81 L82E25-T50 VanDerWaalsContact OE1-CB 3.26Å; E25-T50 WeakPolarHBondContact OE1-CB 3.35Å; E25-T50 PolarHBondContact OE1-OG1 2.84Å; T50-L66 HydrophobicContact CG2-CD1 4.14Å; T50-L73 HydrophobicContact CG2-CD1 4.49Å; T50-I78 HydrophobicContact CG2-CD1 4.02Å; T50-I78 HydrophobicContact CG2-CG1 3.96Å; T50-L80 PolarHBondContact N-O 3.1Å; T50-Y81 HydrophobicContact CG2-CD2 3.61Å; T50-Y81 HydrophobicContact CG2-CE2 3.79Å; T50-Y81 WeakPolarHBondContact O-CA 3.33Å; T50-L82 PolarHBondContact O-N 2.9Å
51K98.9Very high97.7Very high0 Ų040 Ų400%019%0.194CC..EExtended strand (participates in β ladder)trans-140.1131.6-167.7-41.7-174.7-179.373.90112.2D17 T18 A19 Y22 L82 H84D17-K51 IonicContact OD1-NZ 3.57Å; D17-K51 PolarHBondContact OD1-NZ 2.71Å; D17-K51 IonicContact OD2-NZ 3.21Å; D17-K51 PolarHBondContact OD2-NZ 2.8Å; T18-K51 PolarHBondContact O-NZ 2.94Å; A19-K51 HydrophobicContact CB-CB 3.92Å; A19-K51 HydrophobicContact CB-CD 3.97Å; A19-K51 HydrophobicContact CB-CG 3.86Å; Y22-K51 PolarHBondContact OH-NZ 2.78Å; K51-L82 CarbonylContact C-O 3.36Å; K51-L82 WeakPolarHBondContact CA-O 3.45Å; K51-L82 HydrophobicContact CB-CB 4.37Å; K51-L82 HydrophobicContact CD-CD1 4.42Å; K51-L82 HydrophobicContact CG-CB 4.1Å; K51-L82 HydrophobicContact CG-CD1 4.42Å; K51-H84 HydrophobicContact CB-CB 3.67Å; K51-H84 HydrophobicContact CD-CB 4.36Å; K51-H84 WeakPolarHBondContact CD-CD2 3.27Å; K51-H84 WeakPolarHBondContact CD-NE2 3.44Å
52L98.9Very high98Very high0 Ų039.8 Ų39.80%019%0.193CC..EExtended strand (participates in β ladder)trans-63.7119.5174-178.373.2000109.9S56 V62 Y81 L82 I83 H84 T114 M118L52-S56 WeakPolarHBondContact CD1-O 3.46Å; L52-V62 HydrophobicContact CD1-CB 4.36Å; L52-V62 HydrophobicContact CD1-CG1 4.23Å; L52-V62 HydrophobicContact CD1-CG2 4.36Å; L52-V62 HydrophobicContact CD2-CG1 4.35Å; L52-V62 HydrophobicContact CD2-CG2 3.97Å; L52-Y81 WeakPolarHBondContact CA-OH 3.46Å; L52-Y81 HydrophobicContact CB-CE1 4.13Å; L52-Y81 HydrophobicContact CB-CE2 4.21Å; L52-Y81 WeakPolarHBondContact CB-OH 3.49Å; L52-Y81 HydrophobicContact CD1-CE1 4.32Å; L52-Y81 WeakPolarHBondContact CD1-OH 3.38Å; L52-L82 PolarHBondContact N-O 2.85Å; L52-I83 HydrophobicContact CD2-CG1 4.37Å; L52-H84 WeakPolarHBondContact O-CB 3.23Å; L52-H84 PolarHBondContact O-N 2.78Å; L52-H84 VanDerWaalsContact O-N 3.15Å; L52-T114 HydrophobicContact CD2-CG2 3.5Å; L52-T114 VanDerWaalsContact CD2-CG2 3.5Å; L52-M118 HydrophobicContact CD2-SD 4.38Å
53P98.1Very high98.2Very high0 Ų036.6 Ų36.60%018%0.179CC..  trans-70.9155.5176.431.2-35.2000111.7Y20 I21 F55 S56 H57 S65Y20-P53 HydrophobicContact CD1-CB 4.32Å; Y20-P53 HydrophobicContact CD1-CG 4.09Å; Y20-P53 HydrophobicContact CG-CG 4.12Å; I21-P53 HydrophobicContact CG2-CB 3.69Å; P53-F55 HydrophobicContact CB-CD1 4.05Å; P53-F55 HydrophobicContact CB-CD2 4.35Å; P53-F55 HydrophobicContact CB-CE1 3.61Å; P53-F55 HydrophobicContact CB-CE2 3.94Å; P53-F55 HydrophobicContact CB-CG 4.39Å; P53-F55 HydrophobicContact CB-CZ 3.53Å; P53-F55 HydrophobicContact CG-CD1 4.49Å; P53-F55 HydrophobicContact CG-CD2 3.94Å; P53-F55 HydrophobicContact CG-CE1 3.97Å; P53-F55 HydrophobicContact CG-CE2 3.34Å; P53-F55 HydrophobicContact CG-CG 4.46Å; P53-F55 HydrophobicContact CG-CZ 3.35Å; P53-F55 PolarHBondContact O-N 3.36Å; P53-S56 PolarHBondContact O-N 2.78Å; P53-H57 PolarHBondContact O-CD2 3.27Å; P53-S65 VanDerWaalsContact CD-OG 3.3Å; P53-S65 WeakPolarHBondContact CD-OG 3.4Å
54G97.8Very high98.2Very high1 Ų138.5 Ų38.51%0.0120%0.196CC..G310 helixtrans-58.6-24-177.200000115.1S56 M87 G88 M89 Y97G54-S56 VanDerWaalsContact C-N 3.27Å; G54-S56 PolarHBondContact O-N 3.39Å; G54-M87 WeakPolarHBondContact CA-O 3.41Å; G54-G88 WeakPolarHBondContact O-CA 3.27Å; G54-M89 PolarHBondContact O-N 3.24Å; G54-Y97 PolarHBondContact N-OH 3.19Å
55F97.5Very high98.3Very high19 Ų1932.4 Ų32.48%0.08317%0.168CC..G310 helixtrans-82.3-0.9177.860-112.1000115Y20 P53 M89 R91 V96 Y97Y20-F55 AromaticContact CD1-CZ 3.79Å; Y20-F55 HydrophobicContact CD1-CZ 3.79Å; Y20-F55 HydrophobicContact CE1-CE1 4.38Å; Y20-F55 HydrophobicContact CE1-CE2 4.37Å; Y20-F55 AromaticContact CE1-CZ 3.51Å; Y20-F55 HydrophobicContact CE1-CZ 3.51Å; P53-F55 HydrophobicContact CB-CD1 4.05Å; P53-F55 HydrophobicContact CB-CD2 4.35Å; P53-F55 HydrophobicContact CB-CE1 3.61Å; P53-F55 HydrophobicContact CB-CE2 3.94Å; P53-F55 HydrophobicContact CB-CG 4.39Å; P53-F55 HydrophobicContact CB-CZ 3.53Å; P53-F55 HydrophobicContact CG-CD1 4.49Å; P53-F55 HydrophobicContact CG-CD2 3.94Å; P53-F55 HydrophobicContact CG-CE1 3.97Å; P53-F55 HydrophobicContact CG-CE2 3.34Å; P53-F55 HydrophobicContact CG-CG 4.46Å; P53-F55 HydrophobicContact CG-CZ 3.35Å; P53-F55 PolarHBondContact O-N 3.36Å; F55-M89 WeakPolarHBondContact CA-O 3.32Å; F55-M89 WeakPolarHBondContact CB-O 3.47Å; F55-M89 PolarHBondContact N-O 3.11Å; F55-R91 HydrophobicContact CB-CB 3.76Å; F55-R91 HydrophobicContact CB-CG 4.47Å; F55-R91 HydrophobicContact CD1-CB 4.13Å; F55-R91 HydrophobicContact CD1-CG 3.99Å; F55-R91 HydrophobicContact CD2-CB 4.3Å; F55-R91 HydrophobicContact CD2-CG 4.23Å; F55-R91 HydrophobicContact CE1-CG 4.29Å; F55-R91 HydrophobicContact CG-CB 3.81Å; F55-R91 HydrophobicContact CG-CG 3.98Å; F55-V96 HydrophobicContact CD1-CG1 4.49Å; F55-V96 WeakPolarHBondContact CD1-O 3.27Å; F55-V96 HydrophobicContact CE1-CG1 3.86Å; F55-Y97 AromaticContact CD1-CD1 3.84Å; F55-Y97 HydrophobicContact CD1-CD1 3.84Å; F55-Y97 AromaticContact CD1-CE1 3.61Å; F55-Y97 HydrophobicContact CD1-CE1 3.61Å; F55-Y97 HydrophobicContact CE1-CE1 4.22Å
56S98.4Very high98.4Very high12 Ų1228 Ų288%0.08415%0.148CC..G310 helixtrans-117.123.9178-640000112.1L52 P53 G54 V62L52-S56 WeakPolarHBondContact CD1-O 3.46Å; P53-S56 PolarHBondContact O-N 2.78Å; G54-S56 VanDerWaalsContact C-N 3.27Å; G54-S56 PolarHBondContact O-N 3.39Å; S56-V62 WeakPolarHBondContact O-CG2 3.15Å
57H98.7Very high98.5Very high4 Ų431.2 Ų31.22%0.01916%0.164CC..  trans-73.6-24.2-178.1-78.8-166.7000114.4P53 S85 M87 G88 V109 T114P53-H57 PolarHBondContact O-CD2 3.27Å; H57-S85 PolarHBondContact CE1-O 3.05Å; H57-M87 VanDerWaalsContact CE1-C 3.47Å; H57-M87 PolarHBondContact CE1-O 3.44Å; H57-G88 WeakPolarHBondContact ND1-CA 3.47Å; H57-G88 PolarHBondContact ND1-N 3.25Å; H57-V109 HydrophobicContact CB-CB 4.13Å; H57-V109 HydrophobicContact CB-CG1 4.29Å; H57-V109 HydrophobicContact CB-CG2 4.27Å; H57-T114 HydrophobicContact CB-CG2 4.36Å; H57-T114 WeakPolarHBondContact O-CB 3.45Å; H57-T114 WeakPolarHBondContact O-CG2 3.02Å; H57-T114 PolarHBondContact O-OG1 2.52Å
58R98.5Very high98.5Very high112 Ų11230.6 Ų30.642%0.42316%0.162SC..SBendtrans-61.8143.2174.8-67.9-171174.581.812.3109.9A60 D61 V62 D107 V109R58-A60 PolarHBondContact O-N 3.13Å; R58-D61 WeakPolarHBondContact CB-OD2 3.34Å; R58-D61 PolarHBondContact O-N 3.24Å; R58-V62 PolarHBondContact O-N 2.94Å; R58-D107 IonicContact CZ-OD1 2.7Å; R58-D107 IonicContact CZ-OD2 3.6Å; R58-D107 IonicContact NH1-OD1 3.18Å; R58-D107 IonicContact NH1-OD2 3.92Å; R58-D107 PolarHBondContact NH1-OD2 2.84Å; R58-D107 IonicContact NH2-OD1 3.77Å; R58-D107 PolarHBondContact NH2-OD1 3.07Å; R58-D107 IonicContact NH2-OD2 3.03Å; R58-D107 PolarHBondContact NH2-OD2 3.47Å; R58-V109 HydrophobicContact CG-CG2 3.91Å
59K98.5Very high98.6Very high87 Ų8730.6 Ų30.638%0.37816%0.162SC..Hα-helixtrans-49.2-43-176.1-167.9-178.7177.8177.70113.1D61 E113 A117 E120K59-D61 VanDerWaalsContact C-N 3.26Å; K59-D61 PolarHBondContact O-N 3.39Å; K59-E113 HydrophobicContact CB-CG 3.83Å; K59-E113 PolarHBondContact N-OE1 3.48Å; K59-A117 HydrophobicContact CB-CB 4.49Å; K59-A117 HydrophobicContact CG-CB 3.74Å; K59-E120 WeakPolarHBondContact CE-OE1 3.35Å; K59-E120 WeakPolarHBondContact CE-OE2 3.22Å; K59-E120 IonicContact NZ-OE1 3.39Å; K59-E120 PolarHBondContact NZ-OE1 3.28Å; K59-E120 IonicContact NZ-OE2 3.43Å
60A98.3Very high98.6Very high80 Ų8031 Ų3166%0.66116%0.164SC*.Hα-helixtrans-67.7-21.9-177.100000114R58 P64R58-A60 PolarHBondContact O-N 3.13Å; A60-P64 VanDerWaalsContact O-CD 3.25Å; A60-P64 WeakPolarHBondContact O-CD 3.39Å; A60-P64 WeakPolarHBondContact O-CG 3.48Å
61D98.6Very high98.6Very high58 Ų5839.9 Ų39.931%0.3120%0.198SC..Hα-helixtrans-97.1-14.8-173.2-61.3-40.9000113.1R58 K59 S65R58-D61 WeakPolarHBondContact CB-OD2 3.34Å; R58-D61 PolarHBondContact O-N 3.24Å; K59-D61 VanDerWaalsContact C-N 3.26Å; K59-D61 PolarHBondContact O-N 3.39Å; D61-S65 VanDerWaalsContact O-CB 3.24Å; D61-S65 WeakPolarHBondContact O-CB 3.15Å; D61-S65 PolarHBondContact O-N 3.43Å
62V98.9Very high98.5Very high0 Ų041.7 Ų41.70%021%0.211CC..Hα-helixtrans-62.9-50.8-176.3177.60000112.2L52 S56 R58 S65 L66 Y81 T114 A117 M118 I121L52-V62 HydrophobicContact CD1-CB 4.36Å; L52-V62 HydrophobicContact CD1-CG1 4.23Å; L52-V62 HydrophobicContact CD1-CG2 4.36Å; L52-V62 HydrophobicContact CD2-CG1 4.35Å; L52-V62 HydrophobicContact CD2-CG2 3.97Å; S56-V62 WeakPolarHBondContact O-CG2 3.15Å; R58-V62 PolarHBondContact O-N 2.94Å; V62-S65 PolarHBondContact O-N 2.94Å; V62-L66 PolarHBondContact O-N 3.38Å; V62-Y81 HydrophobicContact CG1-CE1 4.2Å; V62-T114 HydrophobicContact CG2-CG2 4.08Å; V62-A117 HydrophobicContact CB-CB 3.73Å; V62-A117 HydrophobicContact CG1-CB 3.99Å; V62-A117 HydrophobicContact CG2-CB 3.61Å; V62-M118 HydrophobicContact CG1-SD 3.8Å; V62-I121 HydrophobicContact CG1-CG1 4.05Å
63E98.8Very high98.5Very high57 Ų5741.7 Ų41.727%0.26621%0.211SC..Hα-helixtrans-68.5-47.7-179.3-177.6167.4143.500113.1S65 L66 L67 I121 K124 L126E63-S65 PolarHBondContact O-N 2.85Å; E63-L66 PolarHBondContact O-N 3.48Å; E63-L67 HydrophobicContact CG-CD1 4.07Å; E63-L67 HydrophobicContact CG-CG 4.33Å; E63-L67 WeakPolarHBondContact O-CG 3.42Å; E63-L67 PolarHBondContact O-N 2.85Å; E63-I121 HydrophobicContact CB-CD1 3.65Å; E63-I121 HydrophobicContact CG-CD1 3.83Å; E63-K124 IonicContact OE1-NZ 3.7Å; E63-K124 PolarHBondContact OE1-NZ 3.27Å; E63-K124 WeakPolarHBondContact OE2-CD 3.38Å; E63-K124 IonicContact OE2-NZ 2.73Å; E63-K124 PolarHBondContact OE2-NZ 3.26Å; E63-L126 HydrophobicContact CG-CD1 4.06Å
64P98.7Very high98.5Very high74 Ų7446.4 Ų46.448%0.48123%0.231SC..Hα-helixtrans-53-40.8171.8-28.336000113.1A60 L67 E68A60-P64 VanDerWaalsContact O-CD 3.25Å; A60-P64 WeakPolarHBondContact O-CD 3.39Å; A60-P64 WeakPolarHBondContact O-CG 3.48Å; P64-L67 PolarHBondContact O-N 3.5Å; P64-E68 PolarHBondContact O-N 3.47Å
65S98.7Very high98.6Very high3 Ų347.1 Ų47.12%0.02123%0.234CC..Hα-helixtrans-63.9-45.8178-176.50000112.4P53 D61 V62 E63 L67 E68 S69P53-S65 VanDerWaalsContact CD-OG 3.3Å; P53-S65 WeakPolarHBondContact CD-OG 3.4Å; D61-S65 VanDerWaalsContact O-CB 3.24Å; D61-S65 WeakPolarHBondContact O-CB 3.15Å; D61-S65 PolarHBondContact O-N 3.43Å; V62-S65 PolarHBondContact O-N 2.94Å; E63-S65 PolarHBondContact O-N 2.85Å; S65-L67 PolarHBondContact O-N 3.39Å; S65-E68 WeakPolarHBondContact O-CB 3.42Å; S65-E68 PolarHBondContact O-N 2.86Å; S65-S69 PolarHBondContact O-N 3.31Å; S65-S69 VanDerWaalsContact O-N 3.12Å
66L98.9Very high98.6Very high0 Ų053.4 Ų53.40%027%0.269CS..Hα-helixtrans-63.3-41.6176177.958000111.9T50 V62 E63 E68 S69 L70 I78 Y81 I121 L126T50-L66 HydrophobicContact CG2-CD1 4.14Å; V62-L66 PolarHBondContact O-N 3.38Å; E63-L66 PolarHBondContact O-N 3.48Å; L66-E68 PolarHBondContact O-N 3.35Å; L66-S69 PolarHBondContact O-N 2.98Å; L66-L70 HydrophobicContact CD1-CD1 4.34Å; L66-L70 HydrophobicContact CD1-CG 4.04Å; L66-L70 HydrophobicContact CG-CD1 3.98Å; L66-L70 HydrophobicContact CG-CG 4.17Å; L66-L70 WeakPolarHBondContact O-CB 3.28Å; L66-L70 WeakPolarHBondContact O-CG 3.46Å; L66-L70 PolarHBondContact O-N 3.17Å; L66-I78 HydrophobicContact CD1-CB 4.33Å; L66-I78 HydrophobicContact CD1-CG2 3.82Å; L66-I78 HydrophobicContact CD2-CG2 4.39Å; L66-Y81 HydrophobicContact CB-CD1 4.41Å; L66-Y81 HydrophobicContact CB-CE1 3.82Å; L66-Y81 HydrophobicContact CB-CE2 4.38Å; L66-Y81 HydrophobicContact CD1-CD1 4.31Å; L66-Y81 HydrophobicContact CD1-CD2 3.81Å; L66-Y81 HydrophobicContact CD1-CE1 4.35Å; L66-Y81 HydrophobicContact CD1-CE2 3.85Å; L66-Y81 HydrophobicContact CD1-CG 4.05Å; L66-Y81 HydrophobicContact CD2-CD1 4.08Å; L66-Y81 HydrophobicContact CD2-CE1 4.3Å; L66-Y81 HydrophobicContact CD2-CG 4.41Å; L66-Y81 HydrophobicContact CG-CE1 4.37Å; L66-Y81 PolarHBondContact N-OH 3.46Å; L66-I121 HydrophobicContact CD2-CD1 4.23Å; L66-I121 HydrophobicContact CD2-CG1 4.48Å; L66-I121 HydrophobicContact CD2-CG2 3.37Å; L66-L126 HydrophobicContact CD2-CB 3.81Å
67L98.8Very high98.6Very high70 Ų7054.6 Ų54.637%0.36627%0.272SS..Hα-helixtrans-62.8-32.8178.4-67.8175.2000112.1E63 P64 S65 L70 R71 L126E63-L67 HydrophobicContact CG-CD1 4.07Å; E63-L67 HydrophobicContact CG-CG 4.33Å; E63-L67 WeakPolarHBondContact O-CG 3.42Å; E63-L67 PolarHBondContact O-N 2.85Å; P64-L67 PolarHBondContact O-N 3.5Å; S65-L67 PolarHBondContact O-N 3.39Å; L67-L70 HydrophobicContact CD2-CD1 4.34Å; L67-R71 WeakPolarHBondContact O-CB 3.24Å; L67-R71 PolarHBondContact O-N 3.08Å; L67-L126 HydrophobicContact CD2-CD1 4.4Å; L67-L126 HydrophobicContact CD2-CD2 4.25Å
68E98.5Very high98.6Very high65 Ų6554.4 Ų54.430%0.30427%0.271SS..Hα-helixtrans-66.9-44.9172.7-166.9178.3161.700111.8Y20 P64 S65 L66 R71 S72Y20-E68 HydrophobicContact CE2-CB 4.43Å; Y20-E68 VanDerWaalsContact CE2-CD 3.47Å; Y20-E68 HydrophobicContact CE2-CG 3.99Å; Y20-E68 WeakPolarHBondContact CE2-OE1 3.37Å; Y20-E68 PolarHBondContact OH-OE1 3.45Å; P64-E68 PolarHBondContact O-N 3.47Å; S65-E68 WeakPolarHBondContact O-CB 3.42Å; S65-E68 PolarHBondContact O-N 2.86Å; L66-E68 PolarHBondContact O-N 3.35Å; E68-R71 PolarHBondContact O-N 3.43Å; E68-S72 PolarHBondContact O-N 2.97Å; E68-S72 PolarHBondContact O-OG 3.43Å
69S98.8Very high98.6Very high0 Ų049.8 Ų49.80%026%0.255CS..Hα-helixtrans-62.3-44.4173.5-73.20000112.1E25 S65 L66 R71 S72 L73E25-S69 PolarHBondContact OE1-OG 3.19Å; E25-S69 WeakPolarHBondContact OE2-CA 3.34Å; E25-S69 VanDerWaalsContact OE2-CB 3.23Å; E25-S69 WeakPolarHBondContact OE2-CB 3.28Å; E25-S69 PolarHBondContact OE2-OG 3.03Å; S65-S69 PolarHBondContact O-N 3.31Å; S65-S69 VanDerWaalsContact O-N 3.12Å; L66-S69 PolarHBondContact O-N 2.98Å; S69-R71 VanDerWaalsContact C-N 3.34Å; S69-R71 PolarHBondContact O-N 3.07Å; S69-S72 PolarHBondContact O-N 3.27Å; S69-L73 WeakPolarHBondContact O-CB 3.15Å; S69-L73 VanDerWaalsContact O-CG 3.25Å; S69-L73 WeakPolarHBondContact O-CG 3.36Å; S69-L73 PolarHBondContact O-N 3.41Å
70L98.8Very high98.6Very high9 Ų945.9 Ų45.95%0.04724%0.238CC..Hα-helixtrans-60.1-42.6177.6-76175.4000112L66 L67 L73 K74 L75 Y77 I78 L126L66-L70 HydrophobicContact CD1-CD1 4.34Å; L66-L70 HydrophobicContact CD1-CG 4.04Å; L66-L70 HydrophobicContact CG-CD1 3.98Å; L66-L70 HydrophobicContact CG-CG 4.17Å; L66-L70 WeakPolarHBondContact O-CB 3.28Å; L66-L70 WeakPolarHBondContact O-CG 3.46Å; L66-L70 PolarHBondContact O-N 3.17Å; L67-L70 HydrophobicContact CD2-CD1 4.34Å; L70-L73 PolarHBondContact O-N 2.95Å; L70-K74 WeakPolarHBondContact O-CA 3.24Å; L70-K74 PolarHBondContact O-N 2.92Å; L70-L75 WeakPolarHBondContact CB-O 3.45Å; L70-L75 HydrophobicContact CD2-CB 4.1Å; L70-L75 PolarHBondContact O-N 2.62Å; L70-Y77 VanDerWaalsContact CD2-C 3.42Å; L70-I78 HydrophobicContact CD2-CB 4.11Å; L70-L126 HydrophobicContact CD1-CD2 4.42Å
71R98.7Very high98.7Very high187 Ų18742 Ų4271%0.70621%0.206SC*.Hα-helixtrans-61.9-46.1174.7-170.7-172.5-53.6145.78.1111.7L67 E68 S69 K74L67-R71 WeakPolarHBondContact O-CB 3.24Å; L67-R71 PolarHBondContact O-N 3.08Å; E68-R71 PolarHBondContact O-N 3.43Å; S69-R71 VanDerWaalsContact C-N 3.34Å; S69-R71 PolarHBondContact O-N 3.07Å; R71-K74 PolarHBondContact O-N 3.24Å
72S98.5Very high98.7Very high38 Ų3839.3 Ų39.327%0.26619%0.192SC..Hα-helixtrans-64.3-42.1179.6-56.20000111.4E25 D26 E68 S69 K74E25-S72 CarbonylContact O-C 3.53Å; D26-S72 WeakPolarHBondContact CA-O 3.28Å; E68-S72 PolarHBondContact O-N 2.97Å; E68-S72 PolarHBondContact O-OG 3.43Å; S69-S72 PolarHBondContact O-N 3.27Å; S72-K74 PolarHBondContact O-N 2.84Å
73L98.4Very high98.7Very high0 Ų039.4 Ų39.40%019%0.192CC..Hα-helixtrans-75.2-10.7177-67168000113.6T18 E25 V28 G29 L32 V48 T50 S69 L70 L75 I78T18-L73 HydrophobicContact CG2-CD1 4.15Å; T18-L73 HydrophobicContact CG2-CD2 4Å; E25-L73 HydrophobicContact CB-CD2 4.01Å; E25-L73 HydrophobicContact CB-CG 4.12Å; E25-L73 HydrophobicContact CG-CD2 4.33Å; E25-L73 HydrophobicContact CG-CG 4.49Å; E25-L73 WeakPolarHBondContact O-CD2 3.11Å; V28-L73 HydrophobicContact CB-CD2 3.96Å; V28-L73 HydrophobicContact CG1-CD2 3.55Å; G29-L73 VanDerWaalsContact CA-O 3.24Å; G29-L73 WeakPolarHBondContact CA-O 3.48Å; L32-L73 HydrophobicContact CD1-CD2 4.41Å; V48-L73 HydrophobicContact CG1-CD1 4.44Å; T50-L73 HydrophobicContact CG2-CD1 4.49Å; S69-L73 WeakPolarHBondContact O-CB 3.15Å; S69-L73 VanDerWaalsContact O-CG 3.25Å; S69-L73 WeakPolarHBondContact O-CG 3.36Å; S69-L73 PolarHBondContact O-N 3.41Å; L70-L73 PolarHBondContact O-N 2.95Å; L73-L75 VanDerWaalsContact C-N 3.35Å; L73-L75 HydrophobicContact CB-CD1 4.01Å; L73-L75 HydrophobicContact CB-CG 3.97Å; L73-I78 HydrophobicContact CD1-CD1 3.93Å
74K98.2Very high98.7Very high99 Ų9937.5 Ų37.543%0.4318%0.183SC..THydrogen-bonded Turntrans5645.6-174-53.6-178.5177.5-172.30112.7E30 L70 R71 S72E30-K74 WeakPolarHBondContact OE1-CE 3.32Å; E30-K74 IonicContact OE1-NZ 3.86Å; E30-K74 PolarHBondContact OE1-NZ 3.26Å; E30-K74 IonicContact OE2-NZ 3.94Å; E30-K74 PolarHBondContact OE2-NZ 2.71Å; L70-K74 WeakPolarHBondContact O-CA 3.24Å; L70-K74 PolarHBondContact O-N 2.92Å; R71-K74 PolarHBondContact O-N 3.24Å; S72-K74 PolarHBondContact O-N 2.84Å
75L98.5Very high98.6Very high15 Ų1534.4 Ų34.48%0.07916%0.163CC..  trans-124.3148-179.1-59.7179.5000111.3L32 L36 V48 L70 L73 I78L32-L75 HydrophobicContact CD1-CD1 4.17Å; L36-L75 HydrophobicContact CD1-CD2 4.47Å; V48-L75 HydrophobicContact CB-CD1 4.11Å; V48-L75 HydrophobicContact CG1-CD1 4.13Å; V48-L75 HydrophobicContact CG2-CD1 4.08Å; L70-L75 WeakPolarHBondContact CB-O 3.45Å; L70-L75 HydrophobicContact CD2-CB 4.1Å; L70-L75 PolarHBondContact O-N 2.62Å; L73-L75 VanDerWaalsContact C-N 3.35Å; L73-L75 HydrophobicContact CB-CD1 4.01Å; L73-L75 HydrophobicContact CB-CG 3.97Å; L75-I78 HydrophobicContact CD1-CD1 4.48Å
76D98.2Very high98.6Very high152 Ų15234.2 Ų34.281%0.81316%0.162SC*.SBendtrans-82.2-24.1174.5-56.3-53.1000112.9
77Y98.7Very high98.5Very high36 Ų3634.2 Ų34.214%0.14116%0.162CC..  trans-149.5157.1177.974.6-91000111.1R43 L70 D79 L126 R128R43-Y77 HydrophobicContact CG-CE1 3.88Å; R43-Y77 VanDerWaalsContact NH2-CE2 3.33Å; R43-Y77 PolarHBondContact NH2-O 3.38Å; L70-Y77 VanDerWaalsContact CD2-C 3.42Å; Y77-D79 WeakPolarHBondContact CE2-OD1 3.41Å; Y77-L126 WeakPolarHBondContact CA-O 3.34Å; Y77-R128 HydrophobicContact CD2-CG 3.57Å; Y77-R128 HydrophobicContact CE2-CG 3.64Å
78I98.8Very high98.5Very high0 Ų031 Ų310%015%0.145CC..BIsolated β-bridgetrans-105.6144.6173.1-162.471.7000110.4V48 T50 L66 L70 L73 L75 L80 L126 A127 R128V48-I78 HydrophobicContact CB-CD1 3.89Å; V48-I78 HydrophobicContact CG1-CD1 3.73Å; V48-I78 VanDerWaalsContact O-CD1 3.28Å; V48-I78 WeakPolarHBondContact O-CD1 3.41Å; V48-I78 VanDerWaalsContact O-CG1 3.3Å; V48-I78 WeakPolarHBondContact O-CG1 3.32Å; T50-I78 HydrophobicContact CG2-CD1 4.02Å; T50-I78 HydrophobicContact CG2-CG1 3.96Å; L66-I78 HydrophobicContact CD1-CB 4.33Å; L66-I78 HydrophobicContact CD1-CG2 3.82Å; L66-I78 HydrophobicContact CD2-CG2 4.39Å; L70-I78 HydrophobicContact CD2-CB 4.11Å; L73-I78 HydrophobicContact CD1-CD1 3.93Å; L75-I78 HydrophobicContact CD1-CD1 4.48Å; I78-L80 WeakPolarHBondContact CG1-O 3.38Å; I78-L126 PolarHBondContact N-O 3.24Å; I78-A127 HydrophobicContact CG2-CB 3.48Å; I78-A127 VanDerWaalsContact CG2-CB 3.48Å; I78-A127 CarbonylContact O-C 3.51Å; I78-A127 VanDerWaalsContact O-CA 3.27Å; I78-A127 WeakPolarHBondContact O-CA 3.45Å; I78-R128 PolarHBondContact O-N 3.37Å
79D98.9Very high98.4Very high15 Ų1527.9 Ų27.98%0.0813%0.131CC..SBendtrans-75.9-40.4178.3-59.1-82.3000111R43 F47 V48 Y77 R128 S129R43-D79 IonicContact CZ-OD2 2.69Å; R43-D79 IonicContact NH1-OD1 3.9Å; R43-D79 IonicContact NH1-OD2 2.65Å; R43-D79 PolarHBondContact NH1-OD2 3.35Å; R43-D79 IonicContact NH2-OD1 2.66Å; R43-D79 IonicContact NH2-OD2 2.91Å; R43-D79 PolarHBondContact NH2-OD2 3.22Å; F47-D79 WeakPolarHBondContact CA-OD2 3.3Å; F47-D79 HydrophobicContact CB-CB 4.48Å; F47-D79 HydrophobicContact CD1-CB 4.06Å; F47-D79 HydrophobicContact CD2-CB 3.66Å; F47-D79 HydrophobicContact CE1-CB 4.2Å; F47-D79 HydrophobicContact CE2-CB 3.8Å; F47-D79 HydrophobicContact CG-CB 3.81Å; F47-D79 HydrophobicContact CZ-CB 4.08Å; V48-D79 PolarHBondContact N-OD2 2.91Å; V48-D79 WeakPolarHBondContact O-CB 3.4Å; V48-D79 PolarHBondContact O-N 3.19Å; V48-D79 VanDerWaalsContact O-N 3.08Å; Y77-D79 WeakPolarHBondContact CE2-OD1 3.41Å; D79-R128 CarbonylContact O-C 3.12Å; D79-S129 WeakPolarHBondContact O-CB 3.28Å; D79-S129 PolarHBondContact O-N 3.1Å
80L98.9Very high98.3Very high5 Ų532.9 Ų32.93%0.02615%0.153CC..EExtended strand (participates in β ladder)trans-137126.3177.1-179.760.9000111.3F47 V48 T49 T50 I78 L82 S129 N153F47-L80 HydrophobicContact CE1-CB 3.6Å; F47-L80 HydrophobicContact CE1-CD2 4.05Å; F47-L80 HydrophobicContact CE1-CG 4.5Å; F47-L80 HydrophobicContact CZ-CB 3.69Å; F47-L80 HydrophobicContact CZ-CD2 4.27Å; V48-L80 PolarHBondContact O-N 2.98Å; T49-L80 VanDerWaalsContact CA-O 3.28Å; T49-L80 WeakPolarHBondContact CA-O 3.49Å; T49-L80 HydrophobicContact CG2-CB 4.02Å; T49-L80 HydrophobicContact CG2-CD2 3.85Å; T49-L80 HydrophobicContact CG2-CG 3.92Å; T50-L80 PolarHBondContact N-O 3.1Å; I78-L80 WeakPolarHBondContact CG1-O 3.38Å; L80-L82 HydrophobicContact CD1-CD2 3.68Å; L80-L82 HydrophobicContact CD2-CD1 4.39Å; L80-L82 HydrophobicContact CD2-CD2 3.89Å; L80-L82 HydrophobicContact CD2-CG 4.26Å; L80-L82 HydrophobicContact CG-CD2 3.68Å; L80-L82 HydrophobicContact CG-CG 4.02Å; L80-S129 WeakPolarHBondContact CA-O 3.42Å; L80-N153 HydrophobicContact CD1-CB 4.05Å; L80-N153 HydrophobicContact CD2-CB 3.89Å
81Y98.9Very high98.2Very high0 Ų039.3 Ų39.30%018%0.176CC..EExtended strand (participates in β ladder)trans-113.9122.6171.2-164.5-139.1000110.8T50 L52 V62 L66 M118 I121 S129 I130 G131T50-Y81 HydrophobicContact CG2-CD2 3.61Å; T50-Y81 HydrophobicContact CG2-CE2 3.79Å; T50-Y81 WeakPolarHBondContact O-CA 3.33Å; L52-Y81 WeakPolarHBondContact CA-OH 3.46Å; L52-Y81 HydrophobicContact CB-CE1 4.13Å; L52-Y81 HydrophobicContact CB-CE2 4.21Å; L52-Y81 WeakPolarHBondContact CB-OH 3.49Å; L52-Y81 HydrophobicContact CD1-CE1 4.32Å; L52-Y81 WeakPolarHBondContact CD1-OH 3.38Å; V62-Y81 HydrophobicContact CG1-CE1 4.2Å; L66-Y81 HydrophobicContact CB-CD1 4.41Å; L66-Y81 HydrophobicContact CB-CE1 3.82Å; L66-Y81 HydrophobicContact CB-CE2 4.38Å; L66-Y81 HydrophobicContact CD1-CD1 4.31Å; L66-Y81 HydrophobicContact CD1-CD2 3.81Å; L66-Y81 HydrophobicContact CD1-CE1 4.35Å; L66-Y81 HydrophobicContact CD1-CE2 3.85Å; L66-Y81 HydrophobicContact CD1-CG 4.05Å; L66-Y81 HydrophobicContact CD2-CD1 4.08Å; L66-Y81 HydrophobicContact CD2-CE1 4.3Å; L66-Y81 HydrophobicContact CD2-CG 4.41Å; L66-Y81 HydrophobicContact CG-CE1 4.37Å; L66-Y81 PolarHBondContact N-OH 3.46Å; Y81-M118 HydrophobicContact CD1-CE 3.37Å; Y81-M118 HydrophobicContact CD1-SD 3.59Å; Y81-M118 VanDerWaalsContact CD1-SD 3.59Å; Y81-M118 HydrophobicContact CE1-CE 4.06Å; Y81-M118 HydrophobicContact CE1-SD 3.74Å; Y81-M118 HydrophobicContact CG-CE 3.89Å; Y81-M118 WeakPolarHBondContact O-CE 3.27Å; Y81-I121 HydrophobicContact CD1-CG2 4.37Å; Y81-S129 PolarHBondContact N-O 3.24Å; Y81-I130 CarbonylContact O-C 3.52Å; Y81-I130 VanDerWaalsContact O-CA 3.29Å; Y81-I130 WeakPolarHBondContact O-CA 3.28Å; Y81-G131 PolarHBondContact O-N 3.47Å
82L99Very high98Very high0 Ų031 Ų310%015%0.149CC..EExtended strand (participates in β ladder)trans-110.5141.4-177.1-56179000111.5T49 T50 K51 L52 L80 H84 G131 N153 Q155T49-L82 HydrophobicContact CG2-CD1 3.91Å; T49-L82 HydrophobicContact CG2-CG 4.11Å; T50-L82 PolarHBondContact O-N 2.9Å; K51-L82 CarbonylContact C-O 3.36Å; K51-L82 WeakPolarHBondContact CA-O 3.45Å; K51-L82 HydrophobicContact CB-CB 4.37Å; K51-L82 HydrophobicContact CD-CD1 4.42Å; K51-L82 HydrophobicContact CG-CB 4.1Å; K51-L82 HydrophobicContact CG-CD1 4.42Å; L52-L82 PolarHBondContact N-O 2.85Å; L80-L82 HydrophobicContact CD1-CD2 3.68Å; L80-L82 HydrophobicContact CD2-CD1 4.39Å; L80-L82 HydrophobicContact CD2-CD2 3.89Å; L80-L82 HydrophobicContact CD2-CG 4.26Å; L80-L82 HydrophobicContact CG-CD2 3.68Å; L80-L82 HydrophobicContact CG-CG 4.02Å; L82-H84 PolarHBondContact O-N 3.17Å; L82-G131 WeakPolarHBondContact CA-O 3.35Å; L82-G131 VanDerWaalsContact CD2-C 3.45Å; L82-G131 VanDerWaalsContact CD2-CA 3.44Å; L82-N153 HydrophobicContact CD2-CB 4.38Å; L82-Q155 HydrophobicContact CD1-CB 3.74Å
83I98.9Very high97.6Very high2 Ų236.6 Ų36.61%0.0118%0.182CC..EExtended strand (participates in β ladder)trans-67.3115.6156.8-56.6-177.8000107L52 S85 T114 W115 M118 G131 L132 S133 F135L52-I83 HydrophobicContact CD2-CG1 4.37Å; I83-S85 VanDerWaalsContact CG2-O 3.25Å; I83-S85 WeakPolarHBondContact CG2-O 3.47Å; I83-S85 PolarHBondContact O-N 3.41Å; I83-T114 HydrophobicContact CD1-CG2 3.65Å; I83-T114 HydrophobicContact CG1-CG2 4.17Å; I83-W115 HydrophobicContact CD1-CE3 3.9Å; I83-W115 HydrophobicContact CD1-CZ3 4.5Å; I83-M118 HydrophobicContact CD1-CG 4.03Å; I83-M118 HydrophobicContact CG1-CE 4.19Å; I83-M118 HydrophobicContact CG1-CG 3.91Å; I83-M118 HydrophobicContact CG1-SD 4.14Å; I83-G131 PolarHBondContact N-O 2.92Å; I83-L132 HydrophobicContact CB-CD2 4.18Å; I83-L132 HydrophobicContact CD1-CD2 3.89Å; I83-L132 HydrophobicContact CG1-CD2 4.22Å; I83-S133 WeakPolarHBondContact O-CA 3.44Å; I83-S133 VanDerWaalsContact O-CB 3.31Å; I83-S133 WeakPolarHBondContact O-CB 3.41Å; I83-S133 PolarHBondContact O-N 3.14Å; I83-F135 HydrophobicContact CB-CE2 4.25Å; I83-F135 HydrophobicContact CG2-CE2 3.97Å; I83-F135 HydrophobicContact CG2-CZ 4.2Å
84H98.6Very high96.9Very high18 Ų1840.8 Ų40.88%0.08323%0.225CC..  trans-67.5-34.2-167.3-158.5158000113A19 I21 Y22 K51 L52 L82 S133 N134A19-H84 WeakPolarHBondContact CB-CE1 3.41Å; I21-H84 WeakPolarHBondContact CD1-CE1 3.41Å; I21-H84 WeakPolarHBondContact CD1-ND1 3.41Å; I21-H84 WeakPolarHBondContact CG1-CE1 3.33Å; Y22-H84 AromaticContact CE1-CE1 3.92Å; K51-H84 HydrophobicContact CB-CB 3.67Å; K51-H84 HydrophobicContact CD-CB 4.36Å; K51-H84 WeakPolarHBondContact CD-CD2 3.27Å; K51-H84 WeakPolarHBondContact CD-NE2 3.44Å; L52-H84 WeakPolarHBondContact O-CB 3.23Å; L52-H84 PolarHBondContact O-N 2.78Å; L52-H84 VanDerWaalsContact O-N 3.15Å; L82-H84 PolarHBondContact O-N 3.17Å; H84-S133 CarbonylContact C-O 3.25Å; H84-S133 CarbonylContact O-C 3.57Å; H84-S133 VanDerWaalsContact O-CB 3.25Å; H84-S133 WeakPolarHBondContact O-CB 3.49Å; H84-S133 VanDerWaalsContact O-O 3.12Å; H84-S133 PolarHBondContact O-OG 2.94Å; H84-N134 PolarHBondContact O-ND2 3.04Å
85S97.6Very high96.5Very high8 Ų841.6 Ų41.66%0.05623%0.23CC..  trans-150.1162.3173.2730000109.4H57 I83 M87 S133H57-S85 PolarHBondContact CE1-O 3.05Å; I83-S85 VanDerWaalsContact CG2-O 3.25Å; I83-S85 WeakPolarHBondContact CG2-O 3.47Å; I83-S85 PolarHBondContact O-N 3.41Å; S85-M87 PolarHBondContact O-N 3.2Å; S85-M87 VanDerWaalsContact O-N 3.12Å; S85-M87 PolarHBondContact OG-N 2.94Å; S85-S133 WeakPolarHBondContact CA-O 3.36Å
86P97.6Very high96.1Very high0 Ų043.5 Ų43.50%024%0.243CC..SBendtrans-72.43.3175.330.1-37.1000113.5H111 N134 F135 D282 P284P86-H111 PolarHBondContact O-CD2 3.06Å; P86-H111 PolarHBondContact O-NE2 3.26Å; P86-N134 VanDerWaalsContact CD-O 3.25Å; P86-N134 WeakPolarHBondContact CD-O 3.44Å; P86-F135 VanDerWaalsContact CA-CE2 3.48Å; P86-F135 HydrophobicContact CB-CD1 4.36Å; P86-F135 HydrophobicContact CB-CD2 3.96Å; P86-F135 HydrophobicContact CB-CE1 4.1Å; P86-F135 HydrophobicContact CB-CE2 3.71Å; P86-F135 HydrophobicContact CB-CG 4.27Å; P86-F135 HydrophobicContact CB-CZ 3.77Å; P86-F135 HydrophobicContact CG-CD2 4.37Å; P86-F135 HydrophobicContact CG-CE2 4.46Å; P86-D282 HydrophobicContact CB-CB 4.3Å; P86-D282 VanDerWaalsContact CG-O 3.31Å; P86-D282 WeakPolarHBondContact CG-O 3.28Å; P86-D282 WeakPolarHBondContact O-CB 3.34Å; P86-P284 HydrophobicContact CG-CB 4.24Å; P86-P284 HydrophobicContact CG-CG 4.39Å
87M97.5Very high96Very high0 Ų037.4 Ų37.40%021%0.208CC..  trans-106.7116.2-166.4-64.2179.3-7100111.4G54 H57 S85 M89 Y274 W276 A277 H280 H283G54-M87 WeakPolarHBondContact CA-O 3.41Å; H57-M87 VanDerWaalsContact CE1-C 3.47Å; H57-M87 PolarHBondContact CE1-O 3.44Å; S85-M87 PolarHBondContact O-N 3.2Å; S85-M87 VanDerWaalsContact O-N 3.12Å; S85-M87 PolarHBondContact OG-N 2.94Å; M87-M89 HydrophobicContact CB-CE 3.94Å; M87-M89 VanDerWaalsContact O-CE 3.22Å; M87-M89 WeakPolarHBondContact O-CE 3.02Å; M87-Y274 HydrophobicContact CE-CG 4.21Å; M87-W276 HydrophobicContact CE-CH2 3.99Å; M87-W276 HydrophobicContact CE-CZ3 4.23Å; M87-A277 HydrophobicContact CE-CB 4.23Å; M87-A277 HydrophobicContact SD-CB 3.61Å; M87-H280 VanDerWaalsContact CA-CE1 3.48Å; M87-H280 WeakPolarHBondContact CA-CE1 3.31Å; M87-H280 WeakPolarHBondContact CA-NE2 3.41Å; M87-H280 HydrophobicContact CG-CB 4.22Å; M87-H280 HydrophobicContact SD-CB 3.98Å; M87-H283 HydrophobicContact SD-CB 4.19Å
88G97.5Very high95.9Very high1 Ų136.7 Ų36.71%0.0121%0.21CC..  trans-79.6131.1171.400000111.2G54 H57 D107 H280G54-G88 WeakPolarHBondContact O-CA 3.27Å; H57-G88 WeakPolarHBondContact ND1-CA 3.47Å; H57-G88 PolarHBondContact ND1-N 3.25Å; G88-D107 CarbonylContact C-O 3.47Å; G88-D107 VanDerWaalsContact C-O 3.25Å; G88-D107 WeakPolarHBondContact CA-O 3.38Å; G88-D107 PolarHBondContact O-N 3.27Å; G88-H280 PolarHBondContact N-NE2 3.36Å; G88-H280 PolarHBondContact O-CD2 3.01Å; G88-H280 PolarHBondContact O-NE2 2.98Å
89M97Very high95.6Very high0 Ų040.9 Ų40.90%023%0.228CC..BIsolated β-bridgetrans-139.4147.5-169.5-63.1174.2-108.900110.6G54 F55 M87 Y97 V104 W276G54-M89 PolarHBondContact O-N 3.24Å; F55-M89 WeakPolarHBondContact CA-O 3.32Å; F55-M89 WeakPolarHBondContact CB-O 3.47Å; F55-M89 PolarHBondContact N-O 3.11Å; M87-M89 HydrophobicContact CB-CE 3.94Å; M87-M89 VanDerWaalsContact O-CE 3.22Å; M87-M89 WeakPolarHBondContact O-CE 3.02Å; M89-Y97 HydrophobicContact CB-CD1 3.72Å; M89-Y97 HydrophobicContact CB-CE1 4.05Å; M89-Y97 HydrophobicContact CB-CG 4.39Å; M89-Y97 HydrophobicContact CE-CE1 4.09Å; M89-Y97 HydrophobicContact CE-CE2 4.16Å; M89-Y97 HydrophobicContact CG-CD1 4.46Å; M89-Y97 HydrophobicContact SD-CD1 3.88Å; M89-Y97 HydrophobicContact SD-CD2 3.97Å; M89-Y97 HydrophobicContact SD-CE1 3.89Å; M89-Y97 HydrophobicContact SD-CE2 3.97Å; M89-Y97 HydrophobicContact SD-CG 3.93Å; M89-V104 HydrophobicContact CG-CB 4.23Å; M89-V104 HydrophobicContact CG-CG2 3.99Å; M89-V104 HydrophobicContact SD-CB 4.2Å; M89-V104 HydrophobicContact SD-CG1 3.93Å; M89-V104 HydrophobicContact SD-CG2 4.08Å; M89-W276 HydrophobicContact CE-CH2 4.02Å; M89-W276 HydrophobicContact CE-CZ3 3.96Å; M89-W276 HydrophobicContact SD-CE3 4.42Å; M89-W276 HydrophobicContact SD-CH2 4.09Å; M89-W276 HydrophobicContact SD-CZ3 3.47Å; M89-W276 WeakPolarHBondContact SD-CZ3 3.43Å
90K97Very high95.4Very high106 Ų10644.3 Ų44.346%0.46125%0.249SC..PPolyproline II helixtrans-73140.7173.7-63.4-164-176.1178.20111.6Y97 A98 I105 D107K90-Y97 WeakPolarHBondContact O-CA 3.41Å; K90-A98 HydrophobicContact CB-CB 4.15Å; K90-A98 PolarHBondContact O-N 3.35Å; K90-I105 HydrophobicContact CB-CB 4.22Å; K90-I105 HydrophobicContact CB-CG2 4.4Å; K90-I105 HydrophobicContact CD-CB 4.34Å; K90-I105 HydrophobicContact CD-CG2 3.64Å; K90-I105 HydrophobicContact CG-CB 4.28Å; K90-I105 HydrophobicContact CG-CG2 3.94Å; K90-I105 PolarHBondContact N-O 3.25Å; K90-D107 HydrophobicContact CG-CB 4.22Å
91R96.1Very high95.2Very high144 Ų14451 Ų5154%0.54329%0.285SS..BIsolated β-bridgetrans-62.5136.3172.9-166.2172.6-172.8163.16.3110Y20 F55Y20-R91 PolarHBondContact OH-NH2 2.95Å; F55-R91 HydrophobicContact CB-CB 3.76Å; F55-R91 HydrophobicContact CB-CG 4.47Å; F55-R91 HydrophobicContact CD1-CB 4.13Å; F55-R91 HydrophobicContact CD1-CG 3.99Å; F55-R91 HydrophobicContact CD2-CB 4.3Å; F55-R91 HydrophobicContact CD2-CG 4.23Å; F55-R91 HydrophobicContact CE1-CG 4.29Å; F55-R91 HydrophobicContact CG-CB 3.81Å; F55-R91 HydrophobicContact CG-CG 3.98Å
92G94.2Very high94.8Very high13 Ų1357.5 Ų57.513%0.13432%0.32CS..PPolyproline II helixtrans-81.2162.4175.700000113.2E95 V96 A98G92-E95 CarbonylContact C-O 3.58Å; G92-E95 VanDerWaalsContact CA-O 3.25Å; G92-E95 WeakPolarHBondContact CA-O 3.33Å; G92-V96 PolarHBondContact N-O 2.86Å; G92-V96 VanDerWaalsContact N-O 3.13Å; G92-A98 VanDerWaalsContact CA-N 3.35Å
93T90.1Very high94.6Very high154 Ų15459.3 Ų59.395%0.94533%0.328SS*.SBendtrans-10196.2165.850.20000108.7
94G85.5Confident94.4Very high89 Ų8959.7 Ų59.792%0.91833%0.331SS*.SBendtrans98-34.2-178.600000114.3
95E88.1Confident94.4Very high115 Ų11561.6 Ų61.654%0.53734%0.341SS..SBendtrans-95162.8162.5-64-155.6150.700111.1G92 Y97 K99G92-E95 CarbonylContact C-O 3.58Å; G92-E95 VanDerWaalsContact CA-O 3.25Å; G92-E95 WeakPolarHBondContact CA-O 3.33Å; E95-Y97 PolarHBondContact O-N 3.08Å; E95-K99 IonicContact OE1-NZ 2.97Å; E95-K99 IonicContact OE2-NZ 3.91Å; E95-K99 PolarHBondContact OE2-NZ 2.88Å
96V91.1Very high94.3Very high56 Ų5663.2 Ų63.234%0.33935%0.351SS..SBendtrans-60.4-44.7176.6177.70000111.4I21 F55 G92I21-V96 HydrophobicContact CB-CG1 3.99Å; I21-V96 HydrophobicContact CG2-CG1 3.65Å; F55-V96 HydrophobicContact CD1-CG1 4.49Å; F55-V96 WeakPolarHBondContact CD1-O 3.27Å; F55-V96 HydrophobicContact CE1-CG1 3.86Å; G92-V96 PolarHBondContact N-O 2.86Å; G92-V96 VanDerWaalsContact N-O 3.13Å
97Y95.5Very high94.2Very high23 Ų2364.3 Ų64.39%0.0936%0.357CS..BIsolated β-bridgetrans-121.7142-177.9-59.9-60.1000110.7G54 F55 M89 K90 E95G54-Y97 PolarHBondContact N-OH 3.19Å; F55-Y97 AromaticContact CD1-CD1 3.84Å; F55-Y97 HydrophobicContact CD1-CD1 3.84Å; F55-Y97 AromaticContact CD1-CE1 3.61Å; F55-Y97 HydrophobicContact CD1-CE1 3.61Å; F55-Y97 HydrophobicContact CE1-CE1 4.22Å; M89-Y97 HydrophobicContact CB-CD1 3.72Å; M89-Y97 HydrophobicContact CB-CE1 4.05Å; M89-Y97 HydrophobicContact CB-CG 4.39Å; M89-Y97 HydrophobicContact CE-CE1 4.09Å; M89-Y97 HydrophobicContact CE-CE2 4.16Å; M89-Y97 HydrophobicContact CG-CD1 4.46Å; M89-Y97 HydrophobicContact SD-CD1 3.88Å; M89-Y97 HydrophobicContact SD-CD2 3.97Å; M89-Y97 HydrophobicContact SD-CE1 3.89Å; M89-Y97 HydrophobicContact SD-CE2 3.97Å; M89-Y97 HydrophobicContact SD-CG 3.93Å; K90-Y97 WeakPolarHBondContact O-CA 3.41Å; E95-Y97 PolarHBondContact O-N 3.08Å
98A96.1Very high94.1Very high21 Ų2169.2 Ų69.217%0.17439%0.386CS..  trans-72.1139.8171.800000109.7K90 G92 V104 I105K90-A98 HydrophobicContact CB-CB 4.15Å; K90-A98 PolarHBondContact O-N 3.35Å; G92-A98 VanDerWaalsContact CA-N 3.35Å; A98-V104 WeakPolarHBondContact O-CA 3.36Å; A98-I105 HydrophobicContact CB-CB 4.43Å; A98-I105 HydrophobicContact CB-CD1 3.82Å; A98-I105 HydrophobicContact CB-CG1 4.18Å; A98-I105 PolarHBondContact O-N 3.41Å
99K94.4Very high94Very high89 Ų8969.6 Ų69.639%0.38739%0.388SS..EExtended strand (participates in β ladder)trans-133.1152.1179.8-62.4176.9-167.8140.90112.2E95 Q103 V104E95-K99 IonicContact OE1-NZ 2.97Å; E95-K99 IonicContact OE2-NZ 3.91Å; E95-K99 PolarHBondContact OE2-NZ 2.88Å; K99-Q103 CarbonylContact C-O 3.55Å; K99-Q103 WeakPolarHBondContact CA-O 3.39Å; K99-Q103 WeakPolarHBondContact CB-O 3.44Å; K99-V104 HydrophobicContact CG-CG1 4.27Å
100V94.4Very high94Very high86 Ų8673.2 Ų73.252%0.52141%0.407SS..EExtended strand (participates in β ladder)trans-132.7129.9165.8174.30000106.4D102 Q103 I105V100-D102 VanDerWaalsContact C-N 3.32Å; V100-D102 PolarHBondContact O-N 3.42Å; V100-Q103 PolarHBondContact N-O 3.41Å; V100-Q103 PolarHBondContact O-N 3.31Å; V100-Q103 VanDerWaalsContact O-O 3.1Å; V100-I105 HydrophobicContact CG2-CD1 3.94Å; V100-I105 HydrophobicContact CG2-CG1 4.03Å
101D93.2Very high94.1Very high147 Ų14768.5 Ų68.579%0.78639%0.387SS*.THydrogen-bonded Turntrans50.547.9-178.8-53.7-35.2000113.5Q103D101-Q103 PolarHBondContact O-N 2.99Å
102D91.4Very high94.2Very high135 Ų13562.4 Ų62.472%0.72237%0.365SS*.THydrogen-bonded Turntrans59.56.6-176.3-65.1-44.1000116V100V100-D102 VanDerWaalsContact C-N 3.32Å; V100-D102 PolarHBondContact O-N 3.42Å
103Q95Very high94.4Very high38 Ų3865.7 Ų65.718%0.17838%0.377CS..EExtended strand (participates in β ladder)trans-103.9140.6174.5-61.5-59.4-60.100111K99 V100 D101 T275 W276K99-Q103 CarbonylContact C-O 3.55Å; K99-Q103 WeakPolarHBondContact CA-O 3.39Å; K99-Q103 WeakPolarHBondContact CB-O 3.44Å; V100-Q103 PolarHBondContact N-O 3.41Å; V100-Q103 PolarHBondContact O-N 3.31Å; V100-Q103 VanDerWaalsContact O-O 3.1Å; D101-Q103 PolarHBondContact O-N 2.99Å; Q103-T275 PolarHBondContact NE2-O 2.78Å; Q103-W276 CarbonylContact C-O 3.51Å; Q103-W276 WeakPolarHBondContact CA-O 3.47Å
104V95.5Very high94.8Very high11 Ų1158.4 Ų58.47%0.06733%0.332CS..EExtended strand (participates in β ladder)trans-63.7143.3175-67.90000111.1M89 A98 K99 V106 W276 A277M89-V104 HydrophobicContact CG-CB 4.23Å; M89-V104 HydrophobicContact CG-CG2 3.99Å; M89-V104 HydrophobicContact SD-CB 4.2Å; M89-V104 HydrophobicContact SD-CG1 3.93Å; M89-V104 HydrophobicContact SD-CG2 4.08Å; A98-V104 WeakPolarHBondContact O-CA 3.36Å; K99-V104 HydrophobicContact CG-CG1 4.27Å; V104-V106 PolarHBondContact O-N 3.34Å; V104-W276 HydrophobicContact CB-CE3 4.49Å; V104-W276 HydrophobicContact CG1-CE3 3.5Å; V104-W276 VanDerWaalsContact CG1-CE3 3.5Å; V104-W276 HydrophobicContact CG1-CZ3 3.96Å; V104-W276 HydrophobicContact CG2-CE3 4.2Å; V104-W276 HydrophobicContact CG2-CZ3 4.38Å; V104-W276 PolarHBondContact N-O 2.91Å; V104-A277 HydrophobicContact CG2-CB 3.67Å
105I96.9Very high95.4Very high58 Ų5854.2 Ų54.230%0.29729%0.289SS..  trans-74.6112.1168.6-54.3179.8000107.7K90 A98 V100K90-I105 HydrophobicContact CB-CB 4.22Å; K90-I105 HydrophobicContact CB-CG2 4.4Å; K90-I105 HydrophobicContact CD-CB 4.34Å; K90-I105 HydrophobicContact CD-CG2 3.64Å; K90-I105 HydrophobicContact CG-CB 4.28Å; K90-I105 HydrophobicContact CG-CG2 3.94Å; K90-I105 PolarHBondContact N-O 3.25Å; A98-I105 HydrophobicContact CB-CB 4.43Å; A98-I105 HydrophobicContact CB-CD1 3.82Å; A98-I105 HydrophobicContact CB-CG1 4.18Å; A98-I105 PolarHBondContact O-N 3.41Å; V100-I105 HydrophobicContact CG2-CD1 3.94Å; V100-I105 HydrophobicContact CG2-CG1 4.03Å
106V96.2Very high95.9Very high42 Ų4254.3 Ų54.326%0.25529%0.287SS..BIsolated β-bridgetrans-63.2140-179.6177.90000110.6V104 V108 H280 P281V104-V106 PolarHBondContact O-N 3.34Å; V106-V108 HydrophobicContact CG1-CG2 3.56Å; V106-H280 HydrophobicContact CG2-CB 4.2Å; V106-P281 HydrophobicContact CG1-CG 4.46Å
107D96.4Very high96.3Very high23 Ų2351.8 Ų51.812%0.12327%0.272CS..  trans-126.996.6166.4-165.87000108.5R58 G88 K90 V109R58-D107 IonicContact CZ-OD1 2.7Å; R58-D107 IonicContact CZ-OD2 3.6Å; R58-D107 IonicContact NH1-OD1 3.18Å; R58-D107 IonicContact NH1-OD2 3.92Å; R58-D107 PolarHBondContact NH1-OD2 2.84Å; R58-D107 IonicContact NH2-OD1 3.77Å; R58-D107 PolarHBondContact NH2-OD1 3.07Å; R58-D107 IonicContact NH2-OD2 3.03Å; R58-D107 PolarHBondContact NH2-OD2 3.47Å; G88-D107 CarbonylContact C-O 3.47Å; G88-D107 VanDerWaalsContact C-O 3.25Å; G88-D107 WeakPolarHBondContact CA-O 3.38Å; G88-D107 PolarHBondContact O-N 3.27Å; K90-D107 HydrophobicContact CG-CB 4.22Å; D107-V109 PolarHBondContact O-N 2.96Å; D107-V109 VanDerWaalsContact O-N 3.11Å
108V93.9Very high96.4Very high103 Ų10350.7 Ų50.762%0.62427%0.268SS*.  trans-71.9110.3-173.1-175.40000109.3V106 P281V106-V108 HydrophobicContact CG1-CG2 3.56Å; V108-P281 HydrophobicContact CG2-CG 4.09Å
109V96.6Very high96.6Very high9 Ų950.1 Ų50.16%0.05526%0.262CS..  trans-127.2130.9175.2-176.80000108H57 R58 D107 H111 E113H57-V109 HydrophobicContact CB-CB 4.13Å; H57-V109 HydrophobicContact CB-CG1 4.29Å; H57-V109 HydrophobicContact CB-CG2 4.27Å; R58-V109 HydrophobicContact CG-CG2 3.91Å; D107-V109 PolarHBondContact O-N 2.96Å; D107-V109 VanDerWaalsContact O-N 3.11Å; V109-H111 PolarHBondContact O-N 2.88Å; V109-E113 HydrophobicContact CG1-CB 4.3Å; V109-E113 HydrophobicContact CG1-CG 4.49Å
110D97.4Very high96.8Very high75 Ų7549.4 Ų49.440%0.40126%0.26SS..  trans-63.2128.3177.1-172.1-34.7000110.2M112 E113 T114 R142D110-M112 PolarHBondContact O-N 3.07Å; D110-M112 WeakPolarHBondContact OD1-CB 3.36Å; D110-M112 PolarHBondContact OD1-N 3.03Å; D110-E113 HydrophobicContact CB-CB 4.44Å; D110-E113 VanDerWaalsContact O-CB 3.31Å; D110-E113 WeakPolarHBondContact O-CB 3.33Å; D110-E113 PolarHBondContact O-N 3.35Å; D110-T114 PolarHBondContact O-N 3.26Å; D110-R142 IonicContact OD1-CZ 3.54Å; D110-R142 VanDerWaalsContact OD1-CZ 3.23Å; D110-R142 IonicContact OD1-NH1 2.57Å; D110-R142 PolarHBondContact OD1-NH1 3.35Å; D110-R142 IonicContact OD1-NH2 2.93Å; D110-R142 PolarHBondContact OD1-NH2 2.97Å; D110-R142 IonicContact OD2-CZ 3.99Å; D110-R142 IonicContact OD2-NH2 3.07Å; D110-R142 PolarHBondContact OD2-NH2 3.37Å
111H97.3Very high97Very high7 Ų745.4 Ų45.43%0.03224%0.236CC..Hα-helixtrans-49.4-35174.9-56.3145.1000113.5P86 V109 E113 T114 W115 F135 V143 D282P86-H111 PolarHBondContact O-CD2 3.06Å; P86-H111 PolarHBondContact O-NE2 3.26Å; V109-H111 PolarHBondContact O-N 2.88Å; H111-E113 VanDerWaalsContact C-N 3.34Å; H111-T114 PolarHBondContact O-N 3.1Å; H111-W115 VanDerWaalsContact O-CB 3.27Å; H111-W115 WeakPolarHBondContact O-CB 3.23Å; H111-W115 PolarHBondContact O-N 2.94Å; H111-F135 HydrophobicContact CB-CE1 4.27Å; H111-F135 AromaticContact CG-CE1 3.87Å; H111-F135 AromaticContact ND1-CE1 3.97Å; H111-V143 HydrophobicContact CB-CG2 4.38Å; H111-D282 IonicContact CE1-OD1 2.66Å; H111-D282 PolarHBondContact CE1-OD1 3.11Å; H111-D282 VanDerWaalsContact CE1-OD1 3.31Å; H111-D282 IonicContact NE2-OD1 2.68Å; H111-D282 PolarHBondContact NE2-OD1 2.87Å; H111-D282 IonicContact NE2-OD2 2.78Å
112M98.2Very high97.3Very high17 Ų1742.4 Ų42.48%0.08421%0.214CC..Hα-helixtrans-73.5-25.2-179.8-65.1-50.9-52.400112.9D110 W115 K116 V143 N146D110-M112 PolarHBondContact O-N 3.07Å; D110-M112 WeakPolarHBondContact OD1-CB 3.36Å; D110-M112 PolarHBondContact OD1-N 3.03Å; M112-W115 HydrophobicContact CE-CB 4.48Å; M112-K116 WeakPolarHBondContact O-CB 3.26Å; M112-K116 WeakPolarHBondContact O-CD 3.11Å; M112-K116 WeakPolarHBondContact O-CG 3.01Å; M112-K116 PolarHBondContact O-N 2.73Å; M112-K116 VanDerWaalsContact O-N 3.12Å; M112-V143 HydrophobicContact SD-CB 4.48Å; M112-V143 HydrophobicContact SD-CG2 4.28Å; M112-N146 HydrophobicContact CE-CB 3.56Å; M112-N146 WeakPolarHBondContact CE-O 3.46Å; M112-N146 HydrophobicContact CG-CB 4.46Å; M112-N146 HydrophobicContact SD-CB 3.87Å
113E98.4Very high97.6Very high81 Ų8142.7 Ų42.738%0.37921%0.209SC..Hα-helixtrans-65.5-51.9169.3-179.1-175.3145.900109.7K59 V109 D110 H111 W115 K116 A117K59-E113 HydrophobicContact CB-CG 3.83Å; K59-E113 PolarHBondContact N-OE1 3.48Å; V109-E113 HydrophobicContact CG1-CB 4.3Å; V109-E113 HydrophobicContact CG1-CG 4.49Å; D110-E113 HydrophobicContact CB-CB 4.44Å; D110-E113 VanDerWaalsContact O-CB 3.31Å; D110-E113 WeakPolarHBondContact O-CB 3.33Å; D110-E113 PolarHBondContact O-N 3.35Å; H111-E113 VanDerWaalsContact C-N 3.34Å; E113-W115 PolarHBondContact O-N 2.92Å; E113-K116 PolarHBondContact O-N 3.3Å; E113-A117 PolarHBondContact O-N 2.89Å
114T98.8Very high97.8Very high2 Ų246.7 Ų46.71%0.01223%0.226CC..Hα-helixtrans-61.5-44.8178.2-45.10000111L52 H57 V62 I83 D110 H111 K116 A117 M118L52-T114 HydrophobicContact CD2-CG2 3.5Å; L52-T114 VanDerWaalsContact CD2-CG2 3.5Å; H57-T114 HydrophobicContact CB-CG2 4.36Å; H57-T114 WeakPolarHBondContact O-CB 3.45Å; H57-T114 WeakPolarHBondContact O-CG2 3.02Å; H57-T114 PolarHBondContact O-OG1 2.52Å; V62-T114 HydrophobicContact CG2-CG2 4.08Å; I83-T114 HydrophobicContact CD1-CG2 3.65Å; I83-T114 HydrophobicContact CG1-CG2 4.17Å; D110-T114 PolarHBondContact O-N 3.26Å; H111-T114 PolarHBondContact O-N 3.1Å; T114-K116 PolarHBondContact O-N 2.8Å; T114-A117 WeakPolarHBondContact O-CB 3.47Å; T114-A117 PolarHBondContact O-N 3.29Å; T114-A117 VanDerWaalsContact O-N 3.11Å; T114-M118 WeakPolarHBondContact O-CG 3.25Å; T114-M118 PolarHBondContact O-N 3.03Å
115W98.9Very high97.9Very high0 Ų047.5 Ų47.50%024%0.236CC..Hα-helixtrans-62.1-41.5-179-168.9-103.7000111.9I83 H111 M112 E113 A117 M118 E119 I130 L132 V143 C147 I149 P151I83-W115 HydrophobicContact CD1-CE3 3.9Å; I83-W115 HydrophobicContact CD1-CZ3 4.5Å; H111-W115 VanDerWaalsContact O-CB 3.27Å; H111-W115 WeakPolarHBondContact O-CB 3.23Å; H111-W115 PolarHBondContact O-N 2.94Å; M112-W115 HydrophobicContact CE-CB 4.48Å; E113-W115 PolarHBondContact O-N 2.92Å; W115-A117 VanDerWaalsContact C-N 3.26Å; W115-A117 PolarHBondContact O-N 2.89Å; W115-M118 HydrophobicContact CE3-CB 4.18Å; W115-M118 HydrophobicContact CE3-CG 4.26Å; W115-M118 HydrophobicContact CZ3-CB 4.4Å; W115-M118 CarbonylContact O-C 3.48Å; W115-M118 WeakPolarHBondContact O-CA 3.46Å; W115-M118 VanDerWaalsContact O-CB 3.31Å; W115-M118 WeakPolarHBondContact O-CB 3.39Å; W115-M118 PolarHBondContact O-N 3.46Å; W115-E119 PolarHBondContact NE1-OE1 3.2Å; W115-E119 WeakPolarHBondContact O-CG 3.43Å; W115-E119 PolarHBondContact O-N 2.91Å; W115-I130 HydrophobicContact CH2-CB 4.23Å; W115-I130 HydrophobicContact CH2-CD1 3.93Å; W115-I130 HydrophobicContact CH2-CG1 3.88Å; W115-I130 HydrophobicContact CZ2-CD1 3.75Å; W115-I130 HydrophobicContact CZ2-CG1 4.07Å; W115-L132 HydrophobicContact CE3-CD2 3.62Å; W115-L132 HydrophobicContact CE3-CG 4.4Å; W115-L132 HydrophobicContact CZ3-CD2 3.49Å; W115-L132 VanDerWaalsContact CZ3-CD2 3.49Å; W115-L132 HydrophobicContact CZ3-CG 3.9Å; W115-V143 HydrophobicContact CD2-CG1 3.64Å; W115-V143 HydrophobicContact CE3-CG1 4.17Å; W115-V143 HydrophobicContact CG-CG1 3.76Å; W115-V143 HydrophobicContact CZ2-CG1 4.48Å; W115-C147 VanDerWaalsContact NE1-CB 3.27Å; W115-I149 VanDerWaalsContact CZ2-O 3.31Å; W115-I149 WeakPolarHBondContact CZ2-O 3.3Å; W115-I149 PolarHBondContact NE1-O 3.43Å; W115-P151 HydrophobicContact CH2-CB 3.71Å; W115-P151 HydrophobicContact CH2-CG 3.58Å; W115-P151 HydrophobicContact CZ2-CB 4.04Å; W115-P151 HydrophobicContact CZ2-CG 3.55Å; W115-P151 HydrophobicContact CZ3-CG 4.29Å
116K98.8Very high98Very high117 Ų11746.2 Ų46.251%0.50923%0.229SC..Hα-helixtrans-58.6-38.1175-76.6170-176.6176.80112.3M112 E113 T114 E119 E120M112-K116 WeakPolarHBondContact O-CB 3.26Å; M112-K116 WeakPolarHBondContact O-CD 3.11Å; M112-K116 WeakPolarHBondContact O-CG 3.01Å; M112-K116 PolarHBondContact O-N 2.73Å; M112-K116 VanDerWaalsContact O-N 3.12Å; E113-K116 PolarHBondContact O-N 3.3Å; T114-K116 PolarHBondContact O-N 2.8Å; K116-E119 PolarHBondContact O-N 2.91Å; K116-E120 WeakPolarHBondContact O-CG 3.29Å; K116-E120 PolarHBondContact O-N 2.96Å; K116-E120 VanDerWaalsContact O-N 3.17Å
117A98.8Very high98.1Very high3 Ų344.3 Ų44.33%0.02522%0.218CC..Hα-helixtrans-65.5-40.8171.500000112.1K59 V62 E113 T114 W115 E119 E120 I121K59-A117 HydrophobicContact CB-CB 4.49Å; K59-A117 HydrophobicContact CG-CB 3.74Å; V62-A117 HydrophobicContact CB-CB 3.73Å; V62-A117 HydrophobicContact CG1-CB 3.99Å; V62-A117 HydrophobicContact CG2-CB 3.61Å; E113-A117 PolarHBondContact O-N 2.89Å; T114-A117 WeakPolarHBondContact O-CB 3.47Å; T114-A117 PolarHBondContact O-N 3.29Å; T114-A117 VanDerWaalsContact O-N 3.11Å; W115-A117 VanDerWaalsContact C-N 3.26Å; W115-A117 PolarHBondContact O-N 2.89Å; A117-E119 VanDerWaalsContact C-N 3.28Å; A117-E119 PolarHBondContact O-N 3.48Å; A117-E120 WeakPolarHBondContact O-CB 3.36Å; A117-E120 PolarHBondContact O-N 3.46Å; A117-E120 VanDerWaalsContact O-N 3.09Å; A117-I121 WeakPolarHBondContact O-CG1 3.49Å; A117-I121 PolarHBondContact O-N 3.45Å
118M98.9Very high98.3Very high0 Ų049.7 Ų49.70%024%0.237CC..Hα-helixtrans-59-39.3173.7-60.6-67.5-71.900111.9L52 V62 Y81 I83 T114 W115 E120 I121 Y122 I130L52-M118 HydrophobicContact CD2-SD 4.38Å; V62-M118 HydrophobicContact CG1-SD 3.8Å; Y81-M118 HydrophobicContact CD1-CE 3.37Å; Y81-M118 HydrophobicContact CD1-SD 3.59Å; Y81-M118 VanDerWaalsContact CD1-SD 3.59Å; Y81-M118 HydrophobicContact CE1-CE 4.06Å; Y81-M118 HydrophobicContact CE1-SD 3.74Å; Y81-M118 HydrophobicContact CG-CE 3.89Å; Y81-M118 WeakPolarHBondContact O-CE 3.27Å; I83-M118 HydrophobicContact CD1-CG 4.03Å; I83-M118 HydrophobicContact CG1-CE 4.19Å; I83-M118 HydrophobicContact CG1-CG 3.91Å; I83-M118 HydrophobicContact CG1-SD 4.14Å; T114-M118 WeakPolarHBondContact O-CG 3.25Å; T114-M118 PolarHBondContact O-N 3.03Å; W115-M118 HydrophobicContact CE3-CB 4.18Å; W115-M118 HydrophobicContact CE3-CG 4.26Å; W115-M118 HydrophobicContact CZ3-CB 4.4Å; W115-M118 CarbonylContact O-C 3.48Å; W115-M118 WeakPolarHBondContact O-CA 3.46Å; W115-M118 VanDerWaalsContact O-CB 3.31Å; W115-M118 WeakPolarHBondContact O-CB 3.39Å; W115-M118 PolarHBondContact O-N 3.46Å; M118-E120 VanDerWaalsContact C-N 3.31Å; M118-E120 PolarHBondContact O-N 3.39Å; M118-I121 WeakPolarHBondContact O-CB 3.37Å; M118-I121 PolarHBondContact O-N 2.77Å; M118-Y122 PolarHBondContact O-N 3.46Å; M118-I130 HydrophobicContact CB-CB 4.44Å; M118-I130 HydrophobicContact CB-CD1 4.03Å; M118-I130 HydrophobicContact CB-CG2 4.42Å; M118-I130 HydrophobicContact CE-CB 4.21Å; M118-I130 HydrophobicContact CE-CG2 4.14Å; M118-I130 WeakPolarHBondContact O-CD1 3.34Å
119E98.9Very high98.5Very high10 Ų1046.1 Ų46.15%0.04722%0.216CC..Hα-helixtrans-63.6-36.4174.9-61.2-176.9153.700112.4W115 K116 A117 Y122 K123 I130 S148 I149W115-E119 PolarHBondContact NE1-OE1 3.2Å; W115-E119 WeakPolarHBondContact O-CG 3.43Å; W115-E119 PolarHBondContact O-N 2.91Å; K116-E119 PolarHBondContact O-N 2.91Å; A117-E119 VanDerWaalsContact C-N 3.28Å; A117-E119 PolarHBondContact O-N 3.48Å; E119-Y122 PolarHBondContact O-N 2.83Å; E119-K123 VanDerWaalsContact O-CG 3.27Å; E119-K123 WeakPolarHBondContact O-CG 3.46Å; E119-K123 PolarHBondContact O-N 3.14Å; E119-I130 HydrophobicContact CG-CD1 4.3Å; E119-S148 WeakPolarHBondContact OE1-CA 3.21Å; E119-S148 PolarHBondContact OE1-N 2.95Å; E119-I149 HydrophobicContact CB-CG1 4.2Å; E119-I149 HydrophobicContact CG-CB 3.99Å; E119-I149 HydrophobicContact CG-CG1 4.11Å; E119-I149 PolarHBondContact OE1-N 3.25Å
120E98.8Very high98.6Very high74 Ų7445.7 Ų45.735%0.34621%0.213SC..Hα-helixtrans-66.5-42.3173.9-69.7168.4-176.800111.4K59 K116 A117 M118 Y122 K123 K124K59-E120 WeakPolarHBondContact CE-OE1 3.35Å; K59-E120 WeakPolarHBondContact CE-OE2 3.22Å; K59-E120 IonicContact NZ-OE1 3.39Å; K59-E120 PolarHBondContact NZ-OE1 3.28Å; K59-E120 IonicContact NZ-OE2 3.43Å; K116-E120 WeakPolarHBondContact O-CG 3.29Å; K116-E120 PolarHBondContact O-N 2.96Å; K116-E120 VanDerWaalsContact O-N 3.17Å; A117-E120 WeakPolarHBondContact O-CB 3.36Å; A117-E120 PolarHBondContact O-N 3.46Å; A117-E120 VanDerWaalsContact O-N 3.09Å; M118-E120 VanDerWaalsContact C-N 3.31Å; M118-E120 PolarHBondContact O-N 3.39Å; E120-Y122 VanDerWaalsContact C-N 3.33Å; E120-Y122 PolarHBondContact O-N 2.66Å; E120-K123 PolarHBondContact O-N 3.33Å; E120-K124 WeakPolarHBondContact O-CB 3.21Å; E120-K124 WeakPolarHBondContact O-CG 3.28Å; E120-K124 PolarHBondContact O-N 3.06Å
121I98.8Very high98.7Very high2 Ų242.1 Ų42.11%0.0119%0.194CC..Hα-helixtrans-55.8-46.7173.1-68.3-55.5000111.6V62 E63 L66 Y81 A117 M118 K124 G125 L126 A127V62-I121 HydrophobicContact CG1-CG1 4.05Å; E63-I121 HydrophobicContact CB-CD1 3.65Å; E63-I121 HydrophobicContact CG-CD1 3.83Å; L66-I121 HydrophobicContact CD2-CD1 4.23Å; L66-I121 HydrophobicContact CD2-CG1 4.48Å; L66-I121 HydrophobicContact CD2-CG2 3.37Å; Y81-I121 HydrophobicContact CD1-CG2 4.37Å; A117-I121 WeakPolarHBondContact O-CG1 3.49Å; A117-I121 PolarHBondContact O-N 3.45Å; M118-I121 WeakPolarHBondContact O-CB 3.37Å; M118-I121 PolarHBondContact O-N 2.77Å; I121-K124 PolarHBondContact O-N 3.16Å; I121-G125 PolarHBondContact O-N 2.96Å; I121-L126 HydrophobicContact CD1-CD1 3.89Å; I121-L126 HydrophobicContact CG2-CB 4.07Å; I121-L126 PolarHBondContact O-N 2.69Å; I121-A127 HydrophobicContact CG2-CB 3.65Å
122Y98.8Very high98.8Very high84 Ų8441.8 Ų41.833%0.32919%0.193SC..Hα-helixtrans-61.9-47.9177.2174.8-101.3000111.5M118 E119 E120 K124 G125 R128 I149 H152M118-Y122 PolarHBondContact O-N 3.46Å; E119-Y122 PolarHBondContact O-N 2.83Å; E120-Y122 VanDerWaalsContact C-N 3.33Å; E120-Y122 PolarHBondContact O-N 2.66Å; Y122-K124 VanDerWaalsContact C-N 3.29Å; Y122-K124 PolarHBondContact O-N 3.35Å; Y122-G125 PolarHBondContact O-N 3.18Å; Y122-R128 WeakPolarHBondContact CE2-O 3.27Å; Y122-I149 HydrophobicContact CD1-CD1 4.27Å; Y122-I149 HydrophobicContact CD1-CG1 4.22Å; Y122-I149 HydrophobicContact CD1-CG2 4.1Å; Y122-I149 HydrophobicContact CE1-CD1 4.23Å; Y122-I149 HydrophobicContact CE1-CG2 4.27Å; Y122-H152 AromaticContact CE2-CE1 3.87Å
123K98.7Very high98.8Very high140 Ų14041 Ų4161%0.60919%0.189SC*.Hα-helixtrans-62.4-33.8179.1-73168.2-176.7170.40112.9E119 E120 G125E119-K123 VanDerWaalsContact O-CG 3.27Å; E119-K123 WeakPolarHBondContact O-CG 3.46Å; E119-K123 PolarHBondContact O-N 3.14Å; E120-K123 PolarHBondContact O-N 3.33Å; K123-G125 PolarHBondContact O-N 3.33Å
124K98.6Very high98.8Very high123 Ų12337.7 Ų37.754%0.53517%0.174SC..THydrogen-bonded Turntrans-73.5-11.1174.6-73.9178.6173.9-175.80113.4E63 E120 I121 Y122 L126E63-K124 IonicContact OE1-NZ 3.7Å; E63-K124 PolarHBondContact OE1-NZ 3.27Å; E63-K124 WeakPolarHBondContact OE2-CD 3.38Å; E63-K124 IonicContact OE2-NZ 2.73Å; E63-K124 PolarHBondContact OE2-NZ 3.26Å; E120-K124 WeakPolarHBondContact O-CB 3.21Å; E120-K124 WeakPolarHBondContact O-CG 3.28Å; E120-K124 PolarHBondContact O-N 3.06Å; I121-K124 PolarHBondContact O-N 3.16Å; Y122-K124 VanDerWaalsContact C-N 3.29Å; Y122-K124 PolarHBondContact O-N 3.35Å; K124-L126 VanDerWaalsContact C-N 3.25Å; K124-L126 HydrophobicContact CB-CD1 4.39Å; K124-L126 HydrophobicContact CB-CG 4.18Å; K124-L126 HydrophobicContact CD-CD1 4.44Å; K124-L126 PolarHBondContact O-N 3.44Å
125G98.5Very high98.7Very high27 Ų2737.7 Ų37.728%0.27817%0.173SC..THydrogen-bonded Turntrans76.38.5-178.400000114.6I121 Y122 K123 A127I121-G125 PolarHBondContact O-N 2.96Å; Y122-G125 PolarHBondContact O-N 3.18Å; K123-G125 PolarHBondContact O-N 3.33Å; G125-A127 VanDerWaalsContact C-N 3.29Å
126L98.7Very high98.6Very high32 Ų3239.1 Ų39.117%0.16818%0.181CC..SBendtrans-68.3-31.1175.7-66.5176000111.5E63 L66 L67 L70 Y77 I78 I121 K124E63-L126 HydrophobicContact CG-CD1 4.06Å; L66-L126 HydrophobicContact CD2-CB 3.81Å; L67-L126 HydrophobicContact CD2-CD1 4.4Å; L67-L126 HydrophobicContact CD2-CD2 4.25Å; L70-L126 HydrophobicContact CD1-CD2 4.42Å; Y77-L126 WeakPolarHBondContact CA-O 3.34Å; I78-L126 PolarHBondContact N-O 3.24Å; I121-L126 HydrophobicContact CD1-CD1 3.89Å; I121-L126 HydrophobicContact CG2-CB 4.07Å; I121-L126 PolarHBondContact O-N 2.69Å; K124-L126 VanDerWaalsContact C-N 3.25Å; K124-L126 HydrophobicContact CB-CD1 4.39Å; K124-L126 HydrophobicContact CB-CG 4.18Å; K124-L126 HydrophobicContact CD-CD1 4.44Å; K124-L126 PolarHBondContact O-N 3.44Å
127A98.9Very high98.5Very high1 Ų135.9 Ų35.91%0.00817%0.169CC..BIsolated β-bridgetrans-124133.3168.700000111.1I78 I121 G125 S129 I130I78-A127 HydrophobicContact CG2-CB 3.48Å; I78-A127 VanDerWaalsContact CG2-CB 3.48Å; I78-A127 CarbonylContact O-C 3.51Å; I78-A127 VanDerWaalsContact O-CA 3.27Å; I78-A127 WeakPolarHBondContact O-CA 3.45Å; I121-A127 HydrophobicContact CG2-CB 3.65Å; G125-A127 VanDerWaalsContact C-N 3.29Å; A127-S129 VanDerWaalsContact C-N 3.29Å; A127-I130 HydrophobicContact CB-CG2 4.16Å
128R98.8Very high98.4Very high137 Ų13741.8 Ų41.852%0.51720%0.2SC..SBendtrans-75.2-20.2175.5-58-60.8-178.2-175.2-1.2112.9Y77 I78 D79 Y122Y77-R128 HydrophobicContact CD2-CG 3.57Å; Y77-R128 HydrophobicContact CE2-CG 3.64Å; I78-R128 PolarHBondContact O-N 3.37Å; D79-R128 CarbonylContact O-C 3.12Å; Y122-R128 WeakPolarHBondContact CE2-O 3.27Å
129S98.9Very high98.3Very high27 Ų2742.6 Ų42.619%0.18920%0.204CC..  trans-152.2150.9175.4-71.30000109.3D79 L80 Y81 A127D79-S129 WeakPolarHBondContact O-CB 3.28Å; D79-S129 PolarHBondContact O-N 3.1Å; L80-S129 WeakPolarHBondContact CA-O 3.42Å; Y81-S129 PolarHBondContact N-O 3.24Å; A127-S129 VanDerWaalsContact C-N 3.29Å
130I98.9Very high98.3Very high0 Ų042.1 Ų42.10%020%0.201CC..EExtended strand (participates in β ladder)trans-127.3147.7177.556.6172.8000110Y81 W115 M118 E119 A127 I149 H152Y81-I130 CarbonylContact O-C 3.52Å; Y81-I130 VanDerWaalsContact O-CA 3.29Å; Y81-I130 WeakPolarHBondContact O-CA 3.28Å; W115-I130 HydrophobicContact CH2-CB 4.23Å; W115-I130 HydrophobicContact CH2-CD1 3.93Å; W115-I130 HydrophobicContact CH2-CG1 3.88Å; W115-I130 HydrophobicContact CZ2-CD1 3.75Å; W115-I130 HydrophobicContact CZ2-CG1 4.07Å; M118-I130 HydrophobicContact CB-CB 4.44Å; M118-I130 HydrophobicContact CB-CD1 4.03Å; M118-I130 HydrophobicContact CB-CG2 4.42Å; M118-I130 HydrophobicContact CE-CB 4.21Å; M118-I130 HydrophobicContact CE-CG2 4.14Å; M118-I130 WeakPolarHBondContact O-CD1 3.34Å; E119-I130 HydrophobicContact CG-CD1 4.3Å; A127-I130 HydrophobicContact CB-CG2 4.16Å; I130-I149 HydrophobicContact CD1-CB 4.38Å; I130-I149 HydrophobicContact CD1-CG2 4.13Å; I130-I149 HydrophobicContact CG1-CG2 4.45Å; I130-H152 PolarHBondContact N-ND1 3.28Å; I130-H152 PolarHBondContact O-N 3.33Å; I130-H152 PolarHBondContact O-ND1 2.95Å; I130-H152 VanDerWaalsContact O-ND1 3.1Å
131G98.9Very high98.2Very high0 Ų042 Ų420%020%0.2CC..EExtended strand (participates in β ladder)trans-159.3-171.3-176.800000114Y81 L82 I83 N153Y81-G131 PolarHBondContact O-N 3.47Å; L82-G131 WeakPolarHBondContact CA-O 3.35Å; L82-G131 VanDerWaalsContact CD2-C 3.45Å; L82-G131 VanDerWaalsContact CD2-CA 3.44Å; I83-G131 PolarHBondContact N-O 2.92Å; G131-N153 WeakPolarHBondContact CA-O 3.47Å
132L98.9Very high98.2Very high0 Ų046.3 Ų46.30%022%0.217CC..EExtended strand (participates in β ladder)trans-122.5152.3-175.9-59.8172.4000109.6I83 W115 F135 L140 V143 P151 N153 L154 Q155I83-L132 HydrophobicContact CB-CD2 4.18Å; I83-L132 HydrophobicContact CD1-CD2 3.89Å; I83-L132 HydrophobicContact CG1-CD2 4.22Å; W115-L132 HydrophobicContact CE3-CD2 3.62Å; W115-L132 HydrophobicContact CE3-CG 4.4Å; W115-L132 HydrophobicContact CZ3-CD2 3.49Å; W115-L132 VanDerWaalsContact CZ3-CD2 3.49Å; W115-L132 HydrophobicContact CZ3-CG 3.9Å; L132-F135 HydrophobicContact CB-CB 4.39Å; L132-F135 HydrophobicContact CB-CD2 3.88Å; L132-F135 HydrophobicContact CB-CE2 4.34Å; L132-F135 HydrophobicContact CB-CG 4.05Å; L132-F135 HydrophobicContact CD1-CB 4.5Å; L132-F135 HydrophobicContact CD1-CD1 3.9Å; L132-F135 HydrophobicContact CD1-CE1 4.33Å; L132-F135 HydrophobicContact CD1-CG 4.1Å; L132-F135 HydrophobicContact CD2-CD1 4.24Å; L132-F135 HydrophobicContact CD2-CD2 4.2Å; L132-F135 HydrophobicContact CD2-CE1 3.95Å; L132-F135 HydrophobicContact CD2-CE2 3.89Å; L132-F135 HydrophobicContact CD2-CG 4.39Å; L132-F135 HydrophobicContact CD2-CZ 3.77Å; L132-F135 HydrophobicContact CG-CD1 4.48Å; L132-F135 HydrophobicContact CG-CD2 4.45Å; L132-F135 HydrophobicContact CG-CG 4.41Å; L132-L140 HydrophobicContact CD1-CD1 3.7Å; L132-V143 HydrophobicContact CD1-CB 4.13Å; L132-V143 HydrophobicContact CD1-CG1 4.12Å; L132-V143 HydrophobicContact CD1-CG2 4.2Å; L132-P151 HydrophobicContact CD1-CB 4.3Å; L132-P151 HydrophobicContact CD1-CG 3.79Å; L132-P151 HydrophobicContact CG-CB 4.27Å; L132-P151 HydrophobicContact CG-CG 4.13Å; L132-N153 PolarHBondContact N-O 2.81Å; L132-L154 HydrophobicContact CB-CD1 3.96Å; L132-L154 CarbonylContact O-C 3.5Å; L132-L154 WeakPolarHBondContact O-CA 3.1Å; L132-Q155 PolarHBondContact O-N 2.86Å
133S98.9Very high98.2Very high0 Ų042.3 Ų42.30%020%0.201CC..EExtended strand (participates in β ladder)trans-133.8137171.3178.30000110.1I83 H84 S85 F135 Q155I83-S133 WeakPolarHBondContact O-CA 3.44Å; I83-S133 VanDerWaalsContact O-CB 3.31Å; I83-S133 WeakPolarHBondContact O-CB 3.41Å; I83-S133 PolarHBondContact O-N 3.14Å; H84-S133 CarbonylContact C-O 3.25Å; H84-S133 CarbonylContact O-C 3.57Å; H84-S133 VanDerWaalsContact O-CB 3.25Å; H84-S133 WeakPolarHBondContact O-CB 3.49Å; H84-S133 VanDerWaalsContact O-O 3.12Å; H84-S133 PolarHBondContact O-OG 2.94Å; S85-S133 WeakPolarHBondContact CA-O 3.36Å; S133-F135 WeakPolarHBondContact O-CD2 3.33Å; S133-F135 PolarHBondContact O-N 2.83Å; S133-Q155 CarbonylContact C-O 3.57Å; S133-Q155 WeakPolarHBondContact CA-O 3.17Å; S133-Q155 PolarHBondContact OG-O 3.19Å
134N97.9Very high98.2Very high12 Ų1236.6 Ų36.66%0.06418%0.178CC..SBendtrans62.322.9178.8-52.4-57.7000115.5H84 P86 Q155 Y181 Y274 P284H84-N134 PolarHBondContact O-ND2 3.04Å; P86-N134 VanDerWaalsContact CD-O 3.25Å; P86-N134 WeakPolarHBondContact CD-O 3.44Å; N134-Q155 PolarHBondContact N-O 3.09Å; N134-Y181 WeakPolarHBondContact OD1-CE1 3.33Å; N134-Y181 VanDerWaalsContact OD1-CZ 3.28Å; N134-Y181 PolarHBondContact OD1-OH 3.03Å; N134-Y274 PolarHBondContact ND2-OH 3.44Å; N134-Y274 PolarHBondContact OD1-OH 3.41Å; N134-P284 WeakPolarHBondContact O-CB 3.23Å
135F98Very high98.1Very high2 Ų235.2 Ų35.21%0.00918%0.184CC..  trans-81.6133.5171.5-82-123.6000109.2I83 P86 H111 L132 S133 Q139 V143 L154I83-F135 HydrophobicContact CB-CE2 4.25Å; I83-F135 HydrophobicContact CG2-CE2 3.97Å; I83-F135 HydrophobicContact CG2-CZ 4.2Å; P86-F135 VanDerWaalsContact CA-CE2 3.48Å; P86-F135 HydrophobicContact CB-CD1 4.36Å; P86-F135 HydrophobicContact CB-CD2 3.96Å; P86-F135 HydrophobicContact CB-CE1 4.1Å; P86-F135 HydrophobicContact CB-CE2 3.71Å; P86-F135 HydrophobicContact CB-CG 4.27Å; P86-F135 HydrophobicContact CB-CZ 3.77Å; P86-F135 HydrophobicContact CG-CD2 4.37Å; P86-F135 HydrophobicContact CG-CE2 4.46Å; H111-F135 HydrophobicContact CB-CE1 4.27Å; H111-F135 AromaticContact CG-CE1 3.87Å; H111-F135 AromaticContact ND1-CE1 3.97Å; L132-F135 HydrophobicContact CB-CB 4.39Å; L132-F135 HydrophobicContact CB-CD2 3.88Å; L132-F135 HydrophobicContact CB-CE2 4.34Å; L132-F135 HydrophobicContact CB-CG 4.05Å; L132-F135 HydrophobicContact CD1-CB 4.5Å; L132-F135 HydrophobicContact CD1-CD1 3.9Å; L132-F135 HydrophobicContact CD1-CE1 4.33Å; L132-F135 HydrophobicContact CD1-CG 4.1Å; L132-F135 HydrophobicContact CD2-CD1 4.24Å; L132-F135 HydrophobicContact CD2-CD2 4.2Å; L132-F135 HydrophobicContact CD2-CE1 3.95Å; L132-F135 HydrophobicContact CD2-CE2 3.89Å; L132-F135 HydrophobicContact CD2-CG 4.39Å; L132-F135 HydrophobicContact CD2-CZ 3.77Å; L132-F135 HydrophobicContact CG-CD1 4.48Å; L132-F135 HydrophobicContact CG-CD2 4.45Å; L132-F135 HydrophobicContact CG-CG 4.41Å; S133-F135 WeakPolarHBondContact O-CD2 3.33Å; S133-F135 PolarHBondContact O-N 2.83Å; F135-Q139 HydrophobicContact CB-CB 4.23Å; F135-Q139 HydrophobicContact CD1-CB 3.58Å; F135-Q139 HydrophobicContact CE1-CB 4.32Å; F135-Q139 HydrophobicContact CG-CB 4.24Å; F135-V143 HydrophobicContact CD1-CG2 4.43Å; F135-V143 HydrophobicContact CE1-CG2 4.08Å; F135-L154 HydrophobicContact CB-CD1 4.21Å
136N96.4Very high98.1Very high31 Ų3138.9 Ų38.917%0.16620%0.197CC..  trans-77.4176.5170.771.729000111.3L138 Q139 L140 P284N136-L138 PolarHBondContact O-N 3.02Å; N136-L138 PolarHBondContact OD1-N 3.43Å; N136-Q139 PolarHBondContact O-N 3.22Å; N136-Q139 WeakPolarHBondContact OD1-CB 3.41Å; N136-Q139 VanDerWaalsContact OD1-CG 3.26Å; N136-Q139 WeakPolarHBondContact OD1-CG 3.28Å; N136-Q139 PolarHBondContact OD1-N 3.45Å; N136-Q139 PolarHBondContact OD1-OE1 3.33Å; N136-L140 VanDerWaalsContact O-CB 3.28Å; N136-L140 WeakPolarHBondContact O-CB 3.37Å; N136-L140 PolarHBondContact O-N 3.25Å; N136-P284 HydrophobicContact CB-CB 4.43Å; N136-P284 WeakPolarHBondContact CB-O 3.25Å; N136-P284 PolarHBondContact ND2-O 3.47Å
137L96.5Very high98.1Very high48 Ų4838.8 Ų38.825%0.25120%0.199SC..Hα-helixtrans-59.8-45-175.2-177.860.5000112.3Q139 L140 E141 L167 F170L137-Q139 PolarHBondContact O-N 3.03Å; L137-L140 PolarHBondContact O-N 3.22Å; L137-E141 HydrophobicContact CD1-CG 4.24Å; L137-E141 HydrophobicContact CG-CG 4.46Å; L137-E141 VanDerWaalsContact O-CB 3.3Å; L137-E141 WeakPolarHBondContact O-CB 3.31Å; L137-E141 VanDerWaalsContact O-CG 3.3Å; L137-E141 WeakPolarHBondContact O-CG 3.37Å; L137-E141 PolarHBondContact O-N 3.43Å; L137-L167 HydrophobicContact CB-CD2 4.12Å; L137-L167 HydrophobicContact CD1-CD2 4.32Å; L137-F170 HydrophobicContact CD1-CB 3.63Å; L137-F170 HydrophobicContact CD1-CD1 4.36Å; L137-F170 HydrophobicContact CD1-CD2 3.6Å; L137-F170 HydrophobicContact CD1-CE2 4.4Å; L137-F170 HydrophobicContact CD1-CG 3.58Å
138L96.3Very high98.1Very high127 Ų12743.4 Ų43.467%0.66523%0.231SC*.Hα-helixtrans-64.3-42.5-179.7-64.6175000112.1N136 R142N136-L138 PolarHBondContact O-N 3.02Å; N136-L138 PolarHBondContact OD1-N 3.43Å; L138-R142 WeakPolarHBondContact O-CB 3.41Å; L138-R142 PolarHBondContact O-N 2.82Å
139Q97.4Very high98.1Very high18 Ų1838.7 Ų38.78%0.08422%0.215CC..Hα-helixtrans-66.9-42.9178.1-66.5166.4-28.600111.1F135 N136 L137 R142 V143 D282F135-Q139 HydrophobicContact CB-CB 4.23Å; F135-Q139 HydrophobicContact CD1-CB 3.58Å; F135-Q139 HydrophobicContact CE1-CB 4.32Å; F135-Q139 HydrophobicContact CG-CB 4.24Å; N136-Q139 PolarHBondContact O-N 3.22Å; N136-Q139 WeakPolarHBondContact OD1-CB 3.41Å; N136-Q139 VanDerWaalsContact OD1-CG 3.26Å; N136-Q139 WeakPolarHBondContact OD1-CG 3.28Å; N136-Q139 PolarHBondContact OD1-N 3.45Å; N136-Q139 PolarHBondContact OD1-OE1 3.33Å; L137-Q139 PolarHBondContact O-N 3.03Å; Q139-R142 PolarHBondContact O-N 3.18Å; Q139-V143 WeakPolarHBondContact O-CG2 3.21Å; Q139-V143 PolarHBondContact O-N 2.51Å; Q139-V143 VanDerWaalsContact O-N 3.12Å; Q139-D282 PolarHBondContact NE2-O 2.66Å
140L98Very high98.1Very high0 Ų041.2 Ų41.20%022%0.223CC..Hα-helixtrans-63-46.5175.9178.464.5000111.7L132 N136 L137 R142 V143 V144 L154 L167 F170 I176L132-L140 HydrophobicContact CD1-CD1 3.7Å; N136-L140 VanDerWaalsContact O-CB 3.28Å; N136-L140 WeakPolarHBondContact O-CB 3.37Å; N136-L140 PolarHBondContact O-N 3.25Å; L137-L140 PolarHBondContact O-N 3.22Å; L140-R142 VanDerWaalsContact C-N 3.3Å; L140-R142 PolarHBondContact O-N 3.03Å; L140-V143 PolarHBondContact O-N 3.46Å; L140-V144 HydrophobicContact CD1-CG2 4.14Å; L140-V144 HydrophobicContact CG-CG2 4.46Å; L140-V144 WeakPolarHBondContact O-CB 3.49Å; L140-V144 WeakPolarHBondContact O-CG2 3.38Å; L140-V144 PolarHBondContact O-N 2.99Å; L140-L154 HydrophobicContact CD2-CD2 3.83Å; L140-L167 HydrophobicContact CD2-CD2 3.93Å; L140-F170 HydrophobicContact CD2-CD1 3.39Å; L140-F170 HydrophobicContact CD2-CE1 3.78Å; L140-F170 HydrophobicContact CD2-CG 4.32Å; L140-F170 HydrophobicContact CG-CD1 3.91Å; L140-F170 HydrophobicContact CG-CE1 3.73Å; L140-I176 HydrophobicContact CD1-CD1 4.28Å
141E97.7Very high98.1Very high70 Ų7041.3 Ų41.333%0.32722%0.223SC..Hα-helixtrans-56.4-44.4175.8-84.4176.9179.500111.8L137 V144 S145 F170L137-E141 HydrophobicContact CD1-CG 4.24Å; L137-E141 HydrophobicContact CG-CG 4.46Å; L137-E141 VanDerWaalsContact O-CB 3.3Å; L137-E141 WeakPolarHBondContact O-CB 3.31Å; L137-E141 VanDerWaalsContact O-CG 3.3Å; L137-E141 WeakPolarHBondContact O-CG 3.37Å; L137-E141 PolarHBondContact O-N 3.43Å; E141-V144 PolarHBondContact O-N 2.92Å; E141-S145 VanDerWaalsContact O-CB 3.29Å; E141-S145 WeakPolarHBondContact O-CB 3.33Å; E141-S145 PolarHBondContact O-N 2.67Å; E141-S145 PolarHBondContact O-OG 3.42Å; E141-F170 HydrophobicContact CB-CE2 4.46Å; E141-F170 HydrophobicContact CB-CZ 4.35Å; E141-F170 HydrophobicContact CG-CD2 3.97Å; E141-F170 HydrophobicContact CG-CE1 4.44Å; E141-F170 HydrophobicContact CG-CE2 3.23Å; E141-F170 HydrophobicContact CG-CZ 3.51Å
142R97.9Very high98.1Very high94 Ų9444.1 Ų44.136%0.35524%0.236SC..Hα-helixtrans-59.7-48.8177-177.3178.4-179.8-108.6-6.3111.5D110 L138 Q139 L140 S145 N146D110-R142 IonicContact OD1-CZ 3.54Å; D110-R142 VanDerWaalsContact OD1-CZ 3.23Å; D110-R142 IonicContact OD1-NH1 2.57Å; D110-R142 PolarHBondContact OD1-NH1 3.35Å; D110-R142 IonicContact OD1-NH2 2.93Å; D110-R142 PolarHBondContact OD1-NH2 2.97Å; D110-R142 IonicContact OD2-CZ 3.99Å; D110-R142 IonicContact OD2-NH2 3.07Å; D110-R142 PolarHBondContact OD2-NH2 3.37Å; L138-R142 WeakPolarHBondContact O-CB 3.41Å; L138-R142 PolarHBondContact O-N 2.82Å; Q139-R142 PolarHBondContact O-N 3.18Å; L140-R142 VanDerWaalsContact C-N 3.3Å; L140-R142 PolarHBondContact O-N 3.03Å; R142-S145 PolarHBondContact O-N 3.02Å; R142-N146 PolarHBondContact O-N 2.86Å; R142-N146 PolarHBondContact O-ND2 2.68Å
143V98.6Very high98.1Very high0 Ų044.3 Ų44.30%024%0.238CC..Hα-helixtrans-62.3-49.6178.7175.20000110.6H111 M112 W115 L132 F135 Q139 L140 S145 N146 C147 P151H111-V143 HydrophobicContact CB-CG2 4.38Å; M112-V143 HydrophobicContact SD-CB 4.48Å; M112-V143 HydrophobicContact SD-CG2 4.28Å; W115-V143 HydrophobicContact CD2-CG1 3.64Å; W115-V143 HydrophobicContact CE3-CG1 4.17Å; W115-V143 HydrophobicContact CG-CG1 3.76Å; W115-V143 HydrophobicContact CZ2-CG1 4.48Å; L132-V143 HydrophobicContact CD1-CB 4.13Å; L132-V143 HydrophobicContact CD1-CG1 4.12Å; L132-V143 HydrophobicContact CD1-CG2 4.2Å; F135-V143 HydrophobicContact CD1-CG2 4.43Å; F135-V143 HydrophobicContact CE1-CG2 4.08Å; Q139-V143 WeakPolarHBondContact O-CG2 3.21Å; Q139-V143 PolarHBondContact O-N 2.51Å; Q139-V143 VanDerWaalsContact O-N 3.12Å; L140-V143 PolarHBondContact O-N 3.46Å; V143-S145 VanDerWaalsContact C-N 3.26Å; V143-S145 PolarHBondContact O-N 3.03Å; V143-N146 PolarHBondContact O-N 2.78Å; V143-N146 VanDerWaalsContact O-N 3.12Å; V143-C147 VanDerWaalsContact O-CB 3.27Å; V143-C147 WeakPolarHBondContact O-CB 3.48Å; V143-C147 PolarHBondContact O-N 3.2Å; V143-P151 HydrophobicContact CG1-CG 3.95Å
144V98.6Very high98.1Very high19 Ų1944.3 Ų44.312%0.11524%0.238CC..Hα-helixtrans-62.3-32.8-177.7171.60000112.6L140 E141 N146 C147 K150 P151 F170 I176L140-V144 HydrophobicContact CD1-CG2 4.14Å; L140-V144 HydrophobicContact CG-CG2 4.46Å; L140-V144 WeakPolarHBondContact O-CB 3.49Å; L140-V144 WeakPolarHBondContact O-CG2 3.38Å; L140-V144 PolarHBondContact O-N 2.99Å; E141-V144 PolarHBondContact O-N 2.92Å; V144-N146 VanDerWaalsContact C-N 3.33Å; V144-C147 PolarHBondContact O-SG 3.01Å; V144-C147 VanDerWaalsContact O-SG 3.4Å; V144-K150 HydrophobicContact CG2-CG 4.49Å; V144-P151 HydrophobicContact CG2-CG 4.36Å; V144-F170 HydrophobicContact CB-CE1 4.45Å; V144-F170 HydrophobicContact CB-CZ 4.41Å; V144-F170 HydrophobicContact CG1-CZ 4.42Å; V144-F170 HydrophobicContact CG2-CE1 4.13Å; V144-I176 HydrophobicContact CG2-CD1 3.73Å
145S98.2Very high98.1Very high95 Ų9543.9 Ų43.966%0.66424%0.235SC*.Hα-helixtrans-76.9-18.7179.2-56.70000113.6E141 R142 V143E141-S145 VanDerWaalsContact O-CB 3.29Å; E141-S145 WeakPolarHBondContact O-CB 3.33Å; E141-S145 PolarHBondContact O-N 2.67Å; E141-S145 PolarHBondContact O-OG 3.42Å; R142-S145 PolarHBondContact O-N 3.02Å; V143-S145 VanDerWaalsContact C-N 3.26Å; V143-S145 PolarHBondContact O-N 3.03Å
146N98.6Very high98.1Very high104 Ų10444.2 Ų44.256%0.55624%0.238SC*.Hα-helixtrans-122.3-1.1-171.8-65.8-83.5000113.9M112 R142 V143 V144M112-N146 HydrophobicContact CE-CB 3.56Å; M112-N146 WeakPolarHBondContact CE-O 3.46Å; M112-N146 HydrophobicContact CG-CB 4.46Å; M112-N146 HydrophobicContact SD-CB 3.87Å; R142-N146 PolarHBondContact O-N 2.86Å; R142-N146 PolarHBondContact O-ND2 2.68Å; V143-N146 PolarHBondContact O-N 2.78Å; V143-N146 VanDerWaalsContact O-N 3.12Å; V144-N146 VanDerWaalsContact C-N 3.33Å
147C98.4Very high98.2Very high30 Ų3042.7 Ų42.720%0.20323%0.23CC..  trans-80.8151.9179.7650000112.9W115 V143 V144 I149W115-C147 VanDerWaalsContact NE1-CB 3.27Å; V143-C147 VanDerWaalsContact O-CB 3.27Å; V143-C147 WeakPolarHBondContact O-CB 3.48Å; V143-C147 PolarHBondContact O-N 3.2Å; V144-C147 PolarHBondContact O-SG 3.01Å; V144-C147 VanDerWaalsContact O-SG 3.4Å; C147-I149 WeakPolarHBondContact CB-O 3.49Å
148S98.5Very high98.2Very high97 Ų9740.4 Ų40.468%0.67822%0.218SC*.SBendtrans-88.7-32.3162.4-58.60000112.1E119E119-S148 WeakPolarHBondContact OE1-CA 3.21Å; E119-S148 PolarHBondContact OE1-N 2.95Å
149I98.6Very high98.2Very high38 Ų3834.4 Ų34.420%0.19519%0.186CC..SBendtrans-116.8118.2172.4-51.5-65.6000107.7W115 E119 Y122 I130 C147W115-I149 VanDerWaalsContact CZ2-O 3.31Å; W115-I149 WeakPolarHBondContact CZ2-O 3.3Å; W115-I149 PolarHBondContact NE1-O 3.43Å; E119-I149 HydrophobicContact CB-CG1 4.2Å; E119-I149 HydrophobicContact CG-CB 3.99Å; E119-I149 HydrophobicContact CG-CG1 4.11Å; E119-I149 PolarHBondContact OE1-N 3.25Å; Y122-I149 HydrophobicContact CD1-CD1 4.27Å; Y122-I149 HydrophobicContact CD1-CG1 4.22Å; Y122-I149 HydrophobicContact CD1-CG2 4.1Å; Y122-I149 HydrophobicContact CE1-CD1 4.23Å; Y122-I149 HydrophobicContact CE1-CG2 4.27Å; I130-I149 HydrophobicContact CD1-CB 4.38Å; I130-I149 HydrophobicContact CD1-CG2 4.13Å; I130-I149 HydrophobicContact CG1-CG2 4.45Å; C147-I149 WeakPolarHBondContact CB-O 3.49Å
150K98.6Very high98.2Very high81 Ų8133.7 Ų33.735%0.35218%0.183SC..  trans-65.9143.3178.9-169.5-177.3-69.3169.40110.7V144 H152 H174 I176V144-K150 HydrophobicContact CG2-CG 4.49Å; K150-H152 PolarHBondContact O-N 3.02Å; K150-H174 HydrophobicContact CD-CB 4.29Å; K150-H174 WeakPolarHBondContact CD-O 3.25Å; K150-H174 WeakPolarHBondContact CE-O 3.4Å; K150-H174 PolarHBondContact NZ-O 3.48Å; K150-I176 HydrophobicContact CD-CD1 4.23Å; K150-I176 HydrophobicContact CD-CG1 3.93Å; K150-I176 HydrophobicContact CG-CD1 4.2Å; K150-I176 HydrophobicContact CG-CG1 4.23Å
151P98.9Very high98.1Very high1 Ų134.1 Ų34.11%0.00618%0.184CC..  trans-52.5128.3167.1-22.630000111W115 L132 V143 V144 I176W115-P151 HydrophobicContact CH2-CB 3.71Å; W115-P151 HydrophobicContact CH2-CG 3.58Å; W115-P151 HydrophobicContact CZ2-CB 4.04Å; W115-P151 HydrophobicContact CZ2-CG 3.55Å; W115-P151 HydrophobicContact CZ3-CG 4.29Å; L132-P151 HydrophobicContact CD1-CB 4.3Å; L132-P151 HydrophobicContact CD1-CG 3.79Å; L132-P151 HydrophobicContact CG-CB 4.27Å; L132-P151 HydrophobicContact CG-CG 4.13Å; V143-P151 HydrophobicContact CG1-CG 3.95Å; V144-P151 HydrophobicContact CG2-CG 4.36Å; P151-I176 HydrophobicContact CB-CD1 4.49Å; P151-I176 WeakPolarHBondContact O-CG1 3.41Å
152H98.9Very high98Very high59 Ų5933.8 Ų33.827%0.27318%0.18SC..SBendtrans-79.8-26.8177.6-59.880.9000111.2Y122 I130 K150 S177Y122-H152 AromaticContact CE2-CE1 3.87Å; I130-H152 PolarHBondContact N-ND1 3.28Å; I130-H152 PolarHBondContact O-N 3.33Å; I130-H152 PolarHBondContact O-ND1 2.95Å; I130-H152 VanDerWaalsContact O-ND1 3.1Å; K150-H152 PolarHBondContact O-N 3.02Å; H152-S177 PolarHBondContact O-N 2.96Å; H152-S177 PolarHBondContact O-OG 3.48Å
153N98.9Very high98Very high5 Ų529.9 Ų29.93%0.02717%0.167CC..EExtended strand (participates in β ladder)trans-142.7144.6-176.6-176-101.9000111.5L80 L82 G131 L132 Q155 S177 T179L80-N153 HydrophobicContact CD1-CB 4.05Å; L80-N153 HydrophobicContact CD2-CB 3.89Å; L82-N153 HydrophobicContact CD2-CB 4.38Å; G131-N153 WeakPolarHBondContact CA-O 3.47Å; L132-N153 PolarHBondContact N-O 2.81Å; N153-Q155 PolarHBondContact OD1-N 2.98Å; N153-S177 CarbonylContact C-O 3.54Å; N153-S177 VanDerWaalsContact CA-O 3.28Å; N153-S177 WeakPolarHBondContact CA-O 3.42Å; N153-S177 WeakPolarHBondContact CA-OG 3.39Å; N153-S177 WeakPolarHBondContact CB-OG 3.46Å; N153-S177 PolarHBondContact ND2-O 3.05Å; N153-S177 PolarHBondContact ND2-OG 3.37Å; N153-T179 PolarHBondContact ND2-OG1 3.35Å
154L98.9Very high97.9Very high0 Ų031.2 Ų31.20%017%0.173CC..EExtended strand (participates in β ladder)trans-115.7122.3159.5177.868.2000108.9L132 F135 L140 L167 C171 I176 S177 F178 T179L132-L154 HydrophobicContact CB-CD1 3.96Å; L132-L154 CarbonylContact O-C 3.5Å; L132-L154 WeakPolarHBondContact O-CA 3.1Å; F135-L154 HydrophobicContact CB-CD1 4.21Å; L140-L154 HydrophobicContact CD2-CD2 3.83Å; L154-L167 HydrophobicContact CD2-CD1 4.42Å; L154-L167 HydrophobicContact CD2-CD2 3.99Å; L154-C171 VanDerWaalsContact CD2-SG 3.59Å; L154-I176 HydrophobicContact CB-CG2 4.28Å; L154-S177 PolarHBondContact N-O 3.33Å; L154-F178 HydrophobicContact CB-CD2 4.47Å; L154-F178 HydrophobicContact CD2-CD2 4.11Å; L154-F178 HydrophobicContact CD2-CE2 3.81Å; L154-F178 HydrophobicContact CG-CE2 4.35Å; L154-F178 WeakPolarHBondContact O-CA 3.5Å; L154-T179 PolarHBondContact O-N 2.94Å
155Q98.9Very high97.8Very high3 Ų334.3 Ų34.31%0.01419%0.189CC..EExtended strand (participates in β ladder)trans-100.1124.6170.3-171.9176.5114.700110D17 L82 L132 S133 N134 N153 T179 Y181 I234D17-Q155 PolarHBondContact OD2-NE2 3.05Å; L82-Q155 HydrophobicContact CD1-CB 3.74Å; L132-Q155 PolarHBondContact O-N 2.86Å; S133-Q155 CarbonylContact C-O 3.57Å; S133-Q155 WeakPolarHBondContact CA-O 3.17Å; S133-Q155 PolarHBondContact OG-O 3.19Å; N134-Q155 PolarHBondContact N-O 3.09Å; N153-Q155 PolarHBondContact OD1-N 2.98Å; Q155-T179 WeakPolarHBondContact CA-O 3.3Å; Q155-T179 HydrophobicContact CG-CG2 4.09Å; Q155-Y181 HydrophobicContact CG-CD1 4.07Å; Q155-I234 HydrophobicContact CG-CD1 4.48Å
156S98.3Very high97.7Very high8 Ų837 Ų376%0.05619%0.191CC..EExtended strand (participates in β ladder)trans-146.6161.8-180-161.90000111.9C158 Q164 T179 Y181S156-C158 PolarHBondContact O-N 2.86Å; S156-C158 VanDerWaalsContact O-N 3.14Å; S156-Q164 PolarHBondContact OG-NE2 3.27Å; S156-T179 PolarHBondContact N-O 3.16Å; S156-Y181 WeakPolarHBondContact O-CD1 3.32Å; S156-Y181 PolarHBondContact O-N 2.91Å
157E96.7Very high97.7Very high0 Ų032.6 Ų32.60%017%0.168CC..EExtended strand (participates in β ladder)trans-59.2120.2173.3-177.1-175.6149.200106.9H159 Q164 Y181 Q270 L271 F272E157-H159 IonicContact OE1-CD2 2.79Å; E157-H159 IonicContact OE1-CE1 3.84Å; E157-H159 IonicContact OE1-NE2 3.81Å; E157-H159 PolarHBondContact OE1-NE2 3.17Å; E157-Q164 WeakPolarHBondContact O-CG 3.48Å; E157-Q164 PolarHBondContact O-NE2 3.32Å; E157-Y181 VanDerWaalsContact CA-CZ 3.49Å; E157-Y181 HydrophobicContact CB-CD2 4.44Å; E157-Y181 HydrophobicContact CB-CE1 4.19Å; E157-Y181 HydrophobicContact CB-CE2 3.67Å; E157-Y181 WeakPolarHBondContact CB-OH 3.49Å; E157-Y181 HydrophobicContact CG-CE2 4.15Å; E157-Q270 VanDerWaalsContact OE1-CA 3.31Å; E157-Q270 WeakPolarHBondContact OE1-CA 3.32Å; E157-Q270 WeakPolarHBondContact OE2-CG 3.47Å; E157-L271 PolarHBondContact OE1-N 3.45Å; E157-L271 PolarHBondContact OE2-N 2.83Å; E157-F272 HydrophobicContact CG-CD2 4Å; E157-F272 WeakPolarHBondContact OE2-CB 3.42Å; E157-F272 WeakPolarHBondContact OE2-CD2 3.48Å; E157-F272 PolarHBondContact OE2-N 3.26Å
158C97.5Very high97.7Very high0 Ų031.5 Ų31.50%016%0.16CC..  trans-151.2122.2176.8-173.20000110.9S156 W162 P163 Q164 F178 A180 Y181 P183S156-C158 PolarHBondContact O-N 2.86Å; S156-C158 VanDerWaalsContact O-N 3.14Å; C158-W162 WeakPolarHBondContact CA-O 3.22Å; C158-P163 PolarHBondContact SG-O 3.19Å; C158-Q164 HydrophobicContact CB-CB 4.48Å; C158-Q164 HydrophobicContact CB-CG 3.95Å; C158-F178 HydrophobicContact CB-CE1 3.82Å; C158-F178 HydrophobicContact CB-CZ 4.42Å; C158-A180 HydrophobicContact CB-CB 3.69Å; C158-A180 WeakPolarHBondContact O-CB 3.37Å; C158-Y181 PolarHBondContact N-O 3.32Å; C158-Y181 VanDerWaalsContact N-O 3.09Å; C158-P183 WeakPolarHBondContact O-CA 3.49Å
159H97Very high97.7Very high1 Ų131.1 Ų31.11%0.00515%0.154CC..BIsolated β-bridgetrans-158.5-176.2177.553.163.6000109.2E157 Y161 W162 G182 R269 L271E157-H159 IonicContact OE1-CD2 2.79Å; E157-H159 IonicContact OE1-CE1 3.84Å; E157-H159 IonicContact OE1-NE2 3.81Å; E157-H159 PolarHBondContact OE1-NE2 3.17Å; H159-Y161 VanDerWaalsContact C-N 3.29Å; H159-Y161 PolarHBondContact ND1-N 2.98Å; H159-Y161 PolarHBondContact O-N 2.88Å; H159-W162 PolarHBondContact N-O 2.98Å; H159-W162 PolarHBondContact ND1-N 2.88Å; H159-W162 CarbonylContact O-C 3.48Å; H159-W162 PolarHBondContact O-N 3.44Å; H159-G182 WeakPolarHBondContact CB-O 3.39Å; H159-G182 PolarHBondContact CD2-O 3.38Å; H159-R269 PolarHBondContact CE1-O 2.79Å; H159-L271 VanDerWaalsContact NE2-CD1 3.33Å; H159-L271 WeakPolarHBondContact NE2-CD1 3.31Å; H159-L271 WeakPolarHBondContact NE2-CG 3.47Å
160L97.3Very high97.7Very high2 Ų230.4 Ų30.41%0.0115%0.149CC..THydrogen-bonded Turntrans-46.9-50.4-176.5-171.168.1000113.2P201 D204 V207 L222 L262 V265L160-P201 HydrophobicContact CB-CB 3.97Å; L160-P201 HydrophobicContact CB-CG 4.32Å; L160-P201 HydrophobicContact CD2-CB 4.35Å; L160-D204 HydrophobicContact CD2-CB 3.74Å; L160-V207 HydrophobicContact CD2-CG2 3.56Å; L160-L222 HydrophobicContact CB-CD2 3.81Å; L160-L222 HydrophobicContact CD1-CD2 4.42Å; L160-L222 HydrophobicContact CD2-CD2 4.13Å; L160-L222 HydrophobicContact CG-CD2 4.37Å; L160-L262 HydrophobicContact CD1-CB 4Å; L160-L262 HydrophobicContact CD1-CD2 3.85Å; L160-L262 VanDerWaalsContact CD1-O 3.28Å; L160-L262 WeakPolarHBondContact CD1-O 3.5Å; L160-V265 HydrophobicContact CD1-CG2 4.17Å; L160-V265 HydrophobicContact CD2-CG2 4.32Å; L160-V265 HydrophobicContact CG-CG2 4.39Å
161Y95.7Very high97.7Very high9 Ų926.6 Ų26.64%0.03513%0.132CC..THydrogen-bonded Turntrans-83.1-7.1-178.2-54.9-26.4000115.1H159 C199 P201 D204 V265 V267 R268 R269H159-Y161 VanDerWaalsContact C-N 3.29Å; H159-Y161 PolarHBondContact ND1-N 2.98Å; H159-Y161 PolarHBondContact O-N 2.88Å; Y161-C199 HydrophobicContact CE2-CB 4.23Å; Y161-C199 WeakPolarHBondContact CE2-O 3.31Å; Y161-P201 HydrophobicContact CD2-CG 3.77Å; Y161-P201 HydrophobicContact CE2-CG 3.9Å; Y161-P201 HydrophobicContact CG-CG 4.27Å; Y161-D204 HydrophobicContact CE1-CB 4.49Å; Y161-D204 VanDerWaalsContact CE1-OD2 3.23Å; Y161-D204 WeakPolarHBondContact CE1-OD2 3.16Å; Y161-D204 WeakPolarHBondContact OH-CB 3.38Å; Y161-D204 PolarHBondContact OH-OD2 3.03Å; Y161-V265 HydrophobicContact CD1-CG1 4.18Å; Y161-V265 HydrophobicContact CE1-CG1 3.77Å; Y161-V267 HydrophobicContact CD1-CB 3.57Å; Y161-V267 HydrophobicContact CD1-CG1 3.68Å; Y161-V267 HydrophobicContact CD2-CB 4.49Å; Y161-V267 HydrophobicContact CD2-CG1 3.73Å; Y161-V267 HydrophobicContact CE1-CB 3.64Å; Y161-V267 HydrophobicContact CE1-CG1 3.94Å; Y161-V267 HydrophobicContact CE1-CG2 4.2Å; Y161-V267 HydrophobicContact CE2-CG1 3.98Å; Y161-V267 HydrophobicContact CG-CB 4.03Å; Y161-V267 HydrophobicContact CG-CG1 3.57Å; Y161-R268 CarbonylContact O-C 3.6Å; Y161-R268 VanDerWaalsContact O-CA 3.24Å; Y161-R268 WeakPolarHBondContact O-CA 3.35Å; Y161-R269 PolarHBondContact O-N 3.14Å
162W95.6Very high97.7Very high64 Ų6432.9 Ų32.924%0.24216%0.156CC..BIsolated β-bridgetrans-137.173.9176.8-158-115.9000108.7C158 H159 Q164 Q270C158-W162 WeakPolarHBondContact CA-O 3.22Å; H159-W162 PolarHBondContact N-O 2.98Å; H159-W162 PolarHBondContact ND1-N 2.88Å; H159-W162 CarbonylContact O-C 3.48Å; H159-W162 PolarHBondContact O-N 3.44Å; W162-Q164 VanDerWaalsContact C-N 3.28Å; W162-Q164 VanDerWaalsContact NE1-NE2 3.19Å; W162-Q164 PolarHBondContact O-N 3.17Å; W162-Q270 HydrophobicContact CD2-CB 3.86Å; W162-Q270 HydrophobicContact CD2-CG 4.36Å; W162-Q270 HydrophobicContact CE3-CB 4.05Å; W162-Q270 HydrophobicContact CG-CB 4.38Å; W162-Q270 HydrophobicContact CH2-CB 4.27Å; W162-Q270 HydrophobicContact CZ2-CB 4.1Å; W162-Q270 HydrophobicContact CZ2-CG 4.39Å; W162-Q270 HydrophobicContact CZ3-CB 4.25Å
163P96.7Very high97.6Very high11 Ų1138 Ų387%0.07118%0.177CC..  trans-73.8-15.1-164.927.8-36.1000114C158 N165 W225 R229C158-P163 PolarHBondContact SG-O 3.19Å; P163-N165 VanDerWaalsContact C-N 3.35Å; P163-N165 PolarHBondContact O-N 3.27Å; P163-W225 HydrophobicContact CB-CH2 4.04Å; P163-R229 PolarHBondContact O-NH1 3.16Å; P163-R229 PolarHBondContact O-NH2 3.18Å
164Q96.6Very high97.6Very high28 Ų2839.7 Ų39.713%0.13119%0.185CC..  trans56.639.8179.6-60.1-74.124.500114.5S156 E157 C158 W162 E166 L167 L168 F178S156-Q164 PolarHBondContact OG-NE2 3.27Å; E157-Q164 WeakPolarHBondContact O-CG 3.48Å; E157-Q164 PolarHBondContact O-NE2 3.32Å; C158-Q164 HydrophobicContact CB-CB 4.48Å; C158-Q164 HydrophobicContact CB-CG 3.95Å; W162-Q164 VanDerWaalsContact C-N 3.28Å; W162-Q164 VanDerWaalsContact NE1-NE2 3.19Å; W162-Q164 PolarHBondContact O-N 3.17Å; Q164-E166 PolarHBondContact O-N 3.31Å; Q164-L167 HydrophobicContact CB-CB 4.46Å; Q164-L167 PolarHBondContact O-N 2.67Å; Q164-L168 WeakPolarHBondContact O-CB 3.4Å; Q164-L168 PolarHBondContact O-N 3.27Å; Q164-F178 HydrophobicContact CB-CE2 4.45Å; Q164-F178 HydrophobicContact CB-CZ 3.8Å; Q164-F178 HydrophobicContact CG-CZ 4.03Å
165N97Very high97.6Very high85 Ų8546.6 Ų46.646%0.45522%0.222SC..Hα-helixtrans-60.7-41.5-173.3-70.5-28.3000113.6P163 T169 R229P163-N165 VanDerWaalsContact C-N 3.35Å; P163-N165 PolarHBondContact O-N 3.27Å; N165-T169 WeakPolarHBondContact O-CB 3.5Å; N165-T169 PolarHBondContact O-N 2.72Å; N165-T169 PolarHBondContact O-OG1 2.8Å; N165-R229 PolarHBondContact OD1-NH2 2.82Å
166E96.9Very high97.6Very high150 Ų15046.9 Ų46.970%0.70122%0.224SC*.Hα-helixtrans-68.5-50.5-179.8-66.8175.8-174.200111.5Q164 L168 T169 F170Q164-E166 PolarHBondContact O-N 3.31Å; E166-L168 VanDerWaalsContact C-N 3.32Å; E166-L168 PolarHBondContact O-N 3.05Å; E166-T169 WeakPolarHBondContact O-CB 3.41Å; E166-T169 PolarHBondContact O-N 2.96Å; E166-T169 VanDerWaalsContact O-N 3.16Å; E166-F170 PolarHBondContact O-N 3.28Å
167L97.5Very high97.6Very high13 Ų1349.4 Ų49.47%0.06824%0.242CC..Hα-helixtrans-59.3-41.8176-84.3178000112.1L137 L140 L154 Q164 F170 C171 F178L137-L167 HydrophobicContact CB-CD2 4.12Å; L137-L167 HydrophobicContact CD1-CD2 4.32Å; L140-L167 HydrophobicContact CD2-CD2 3.93Å; L154-L167 HydrophobicContact CD2-CD1 4.42Å; L154-L167 HydrophobicContact CD2-CD2 3.99Å; Q164-L167 HydrophobicContact CB-CB 4.46Å; Q164-L167 PolarHBondContact O-N 2.67Å; L167-F170 PolarHBondContact O-N 3.32Å; L167-C171 WeakPolarHBondContact O-CB 3.48Å; L167-C171 PolarHBondContact O-N 3.4Å; L167-C171 PolarHBondContact O-SG 3.2Å; L167-F178 HydrophobicContact CB-CE2 4.02Å
168L98.3Very high97.7Very high6 Ų649.7 Ų49.73%0.03124%0.243CC..Hα-helixtrans-62.8-43.2176.2-179.164.4000111.8Q164 E166 F170 C171 R172 F178 I231Q164-L168 WeakPolarHBondContact O-CB 3.4Å; Q164-L168 PolarHBondContact O-N 3.27Å; E166-L168 VanDerWaalsContact C-N 3.32Å; E166-L168 PolarHBondContact O-N 3.05Å; L168-F170 VanDerWaalsContact C-N 3.34Å; L168-C171 PolarHBondContact O-N 3.15Å; L168-R172 WeakPolarHBondContact O-CG 3.31Å; L168-R172 PolarHBondContact O-N 3.3Å; L168-F178 HydrophobicContact CD1-CB 3.84Å; L168-F178 HydrophobicContact CD1-CD2 4.4Å; L168-F178 HydrophobicContact CD1-CG 4.05Å; L168-I231 HydrophobicContact CD1-CD1 4.24Å; L168-I231 HydrophobicContact CD1-CG1 3.71Å; L168-I231 HydrophobicContact CD2-CD1 3.89Å; L168-I231 HydrophobicContact CD2-CG1 4.16Å
169T98.5Very high97.8Very high90 Ų9049.9 Ų49.955%0.55224%0.244SC*.Hα-helixtrans-62-45178.1-610000110.7N165 E166 R172 K173N165-T169 WeakPolarHBondContact O-CB 3.5Å; N165-T169 PolarHBondContact O-N 2.72Å; N165-T169 PolarHBondContact O-OG1 2.8Å; E166-T169 WeakPolarHBondContact O-CB 3.41Å; E166-T169 PolarHBondContact O-N 2.96Å; E166-T169 VanDerWaalsContact O-N 3.16Å; T169-R172 PolarHBondContact O-N 3.08Å; T169-K173 PolarHBondContact O-N 3.16Å
170F98.6Very high97.9Very high22 Ų2249.9 Ų49.910%0.09624%0.244CC..Hα-helixtrans-60.1-49174.7-172.7-85000111.6L137 L140 E141 V144 E166 L167 L168 R172 K173 H174L137-F170 HydrophobicContact CD1-CB 3.63Å; L137-F170 HydrophobicContact CD1-CD1 4.36Å; L137-F170 HydrophobicContact CD1-CD2 3.6Å; L137-F170 HydrophobicContact CD1-CE2 4.4Å; L137-F170 HydrophobicContact CD1-CG 3.58Å; L140-F170 HydrophobicContact CD2-CD1 3.39Å; L140-F170 HydrophobicContact CD2-CE1 3.78Å; L140-F170 HydrophobicContact CD2-CG 4.32Å; L140-F170 HydrophobicContact CG-CD1 3.91Å; L140-F170 HydrophobicContact CG-CE1 3.73Å; E141-F170 HydrophobicContact CB-CE2 4.46Å; E141-F170 HydrophobicContact CB-CZ 4.35Å; E141-F170 HydrophobicContact CG-CD2 3.97Å; E141-F170 HydrophobicContact CG-CE1 4.44Å; E141-F170 HydrophobicContact CG-CE2 3.23Å; E141-F170 HydrophobicContact CG-CZ 3.51Å; V144-F170 HydrophobicContact CB-CE1 4.45Å; V144-F170 HydrophobicContact CB-CZ 4.41Å; V144-F170 HydrophobicContact CG1-CZ 4.42Å; V144-F170 HydrophobicContact CG2-CE1 4.13Å; E166-F170 PolarHBondContact O-N 3.28Å; L167-F170 PolarHBondContact O-N 3.32Å; L168-F170 VanDerWaalsContact C-N 3.34Å; F170-R172 VanDerWaalsContact C-N 3.34Å; F170-R172 PolarHBondContact O-N 3.4Å; F170-K173 PolarHBondContact O-N 3.38Å; F170-H174 AromaticContact CD1-CD2 3.9Å; F170-H174 AromaticContact CD2-CD2 3.99Å; F170-H174 HydrophobicContact CE1-CB 4.47Å; F170-H174 AromaticContact CE1-CD2 3.57Å; F170-H174 AromaticContact CE2-CD2 3.62Å; F170-H174 AromaticContact CE2-NE2 3.48Å; F170-H174 WeakPolarHBondContact CE2-NE2 3.49Å; F170-H174 AromaticContact CZ-CD2 3.42Å; F170-H174 VanDerWaalsContact CZ-CD2 3.42Å; F170-H174 WeakPolarHBondContact CZ-CD2 3.38Å; F170-H174 AromaticContact CZ-NE2 3.49Å; F170-H174 WeakPolarHBondContact CZ-NE2 3.12Å; F170-H174 PolarHBondContact O-CD2 3.41Å; F170-H174 VanDerWaalsContact O-CD2 3.3Å; F170-H174 PolarHBondContact O-N 2.95Å; F170-H174 VanDerWaalsContact O-N 3.08Å
171C98.8Very high97.8Very high1 Ų151.1 Ų51.11%0.00725%0.248CC..Hα-helixtrans-57.5-45.9179.7-71.60000111.9L154 L167 L168 H174 N175 I176 F178L154-C171 VanDerWaalsContact CD2-SG 3.59Å; L167-C171 WeakPolarHBondContact O-CB 3.48Å; L167-C171 PolarHBondContact O-N 3.4Å; L167-C171 PolarHBondContact O-SG 3.2Å; L168-C171 PolarHBondContact O-N 3.15Å; C171-H174 CarbonylContact O-C 3.44Å; C171-H174 PolarHBondContact O-N 2.9Å; C171-N175 PolarHBondContact O-N 2.99Å; C171-I176 CarbonylContact C-O 3.51Å; C171-I176 HydrophobicContact CB-CB 4.02Å; C171-I176 HydrophobicContact CB-CG2 4.46Å; C171-I176 WeakPolarHBondContact CB-O 3.03Å; C171-I176 PolarHBondContact O-N 2.89Å; C171-F178 HydrophobicContact CB-CD2 4.32Å
172R98.1Very high97.8Very high134 Ų13451.4 Ų51.451%0.50625%0.254SS..Hα-helixtrans-59.9-48176-73.1174.5-179.3166.4-4.6112.4L168 T169 F170 H174 N175 R229L168-R172 WeakPolarHBondContact O-CG 3.31Å; L168-R172 PolarHBondContact O-N 3.3Å; T169-R172 PolarHBondContact O-N 3.08Å; F170-R172 VanDerWaalsContact C-N 3.34Å; F170-R172 PolarHBondContact O-N 3.4Å; R172-H174 PolarHBondContact O-N 2.94Å; R172-H174 VanDerWaalsContact O-N 3.16Å; R172-N175 PolarHBondContact O-N 3.38Å; R172-N175 VanDerWaalsContact O-N 3.14Å; R172-R229 PolarHBondContact NH2-O 3.35Å
173K98.4Very high97.8Very high165 Ų16548.5 Ų48.572%0.71724%0.244SC*.Hα-helixtrans-55.9-33.7177.9179.9-177175.6-172.70111.9T169 F170T169-K173 PolarHBondContact O-N 3.16Å; F170-K173 PolarHBondContact O-N 3.38Å
174H98.5Very high97.8Very high42 Ų4248.9 Ų48.919%0.19425%0.245CC..THydrogen-bonded Turntrans-1008.2-176.8-71-87.7000114.2K150 F170 C171 R172 I176K150-H174 HydrophobicContact CD-CB 4.29Å; K150-H174 WeakPolarHBondContact CD-O 3.25Å; K150-H174 WeakPolarHBondContact CE-O 3.4Å; K150-H174 PolarHBondContact NZ-O 3.48Å; F170-H174 AromaticContact CD1-CD2 3.9Å; F170-H174 AromaticContact CD2-CD2 3.99Å; F170-H174 HydrophobicContact CE1-CB 4.47Å; F170-H174 AromaticContact CE1-CD2 3.57Å; F170-H174 AromaticContact CE2-CD2 3.62Å; F170-H174 AromaticContact CE2-NE2 3.48Å; F170-H174 WeakPolarHBondContact CE2-NE2 3.49Å; F170-H174 AromaticContact CZ-CD2 3.42Å; F170-H174 VanDerWaalsContact CZ-CD2 3.42Å; F170-H174 WeakPolarHBondContact CZ-CD2 3.38Å; F170-H174 AromaticContact CZ-NE2 3.49Å; F170-H174 WeakPolarHBondContact CZ-NE2 3.12Å; F170-H174 PolarHBondContact O-CD2 3.41Å; F170-H174 VanDerWaalsContact O-CD2 3.3Å; F170-H174 PolarHBondContact O-N 2.95Å; F170-H174 VanDerWaalsContact O-N 3.08Å; C171-H174 CarbonylContact O-C 3.44Å; C171-H174 PolarHBondContact O-N 2.9Å; R172-H174 PolarHBondContact O-N 2.94Å; R172-H174 VanDerWaalsContact O-N 3.16Å; H174-I176 VanDerWaalsContact C-N 3.28Å; H174-I176 HydrophobicContact CB-CD1 3.96Å; H174-I176 HydrophobicContact CB-CG1 3.96Å; H174-I176 PolarHBondContact O-N 2.76Å
175N98.3Very high97.6Very high145 Ų14547.6 Ų47.678%0.77524%0.239SC*.THydrogen-bonded Turntrans56.140.3-175.3-61.4-37.1000113.3C171 R172C171-N175 PolarHBondContact O-N 2.99Å; R172-N175 PolarHBondContact O-N 3.38Å; R172-N175 VanDerWaalsContact O-N 3.14Å
176I98.9Very high97.1Very high8 Ų844.5 Ų44.54%0.04123%0.225CC..  trans-102.1125.8174.9-53-178.3000107.1L140 V144 K150 P151 L154 C171 H174L140-I176 HydrophobicContact CD1-CD1 4.28Å; V144-I176 HydrophobicContact CG2-CD1 3.73Å; K150-I176 HydrophobicContact CD-CD1 4.23Å; K150-I176 HydrophobicContact CD-CG1 3.93Å; K150-I176 HydrophobicContact CG-CD1 4.2Å; K150-I176 HydrophobicContact CG-CG1 4.23Å; P151-I176 HydrophobicContact CB-CD1 4.49Å; P151-I176 WeakPolarHBondContact O-CG1 3.41Å; L154-I176 HydrophobicContact CB-CG2 4.28Å; C171-I176 CarbonylContact C-O 3.51Å; C171-I176 HydrophobicContact CB-CB 4.02Å; C171-I176 HydrophobicContact CB-CG2 4.46Å; C171-I176 WeakPolarHBondContact CB-O 3.03Å; C171-I176 PolarHBondContact O-N 2.89Å; H174-I176 VanDerWaalsContact C-N 3.28Å; H174-I176 HydrophobicContact CB-CD1 3.96Å; H174-I176 HydrophobicContact CB-CG1 3.96Å; H174-I176 PolarHBondContact O-N 2.76Å
177S98.8Very high96.2Very high62 Ų6239.6 Ų39.643%0.43421%0.207SC..EExtended strand (participates in β ladder)trans-69.1148.1173.664.30000110.5H152 N153 L154H152-S177 PolarHBondContact O-N 2.96Å; H152-S177 PolarHBondContact O-OG 3.48Å; N153-S177 CarbonylContact C-O 3.54Å; N153-S177 VanDerWaalsContact CA-O 3.28Å; N153-S177 WeakPolarHBondContact CA-O 3.42Å; N153-S177 WeakPolarHBondContact CA-OG 3.39Å; N153-S177 WeakPolarHBondContact CB-OG 3.46Å; N153-S177 PolarHBondContact ND2-O 3.05Å; N153-S177 PolarHBondContact ND2-OG 3.37Å; L154-S177 PolarHBondContact N-O 3.33Å
178F98.9Very high95.1Very high6 Ų646.2 Ų46.23%0.02623%0.232CC..EExtended strand (participates in β ladder)trans-116.4130.2179.8-164.5-77.9000110.3L154 C158 Q164 L167 L168 C171 I231 A232L154-F178 HydrophobicContact CB-CD2 4.47Å; L154-F178 HydrophobicContact CD2-CD2 4.11Å; L154-F178 HydrophobicContact CD2-CE2 3.81Å; L154-F178 HydrophobicContact CG-CE2 4.35Å; L154-F178 WeakPolarHBondContact O-CA 3.5Å; C158-F178 HydrophobicContact CB-CE1 3.82Å; C158-F178 HydrophobicContact CB-CZ 4.42Å; Q164-F178 HydrophobicContact CB-CE2 4.45Å; Q164-F178 HydrophobicContact CB-CZ 3.8Å; Q164-F178 HydrophobicContact CG-CZ 4.03Å; L167-F178 HydrophobicContact CB-CE2 4.02Å; L168-F178 HydrophobicContact CD1-CB 3.84Å; L168-F178 HydrophobicContact CD1-CD2 4.4Å; L168-F178 HydrophobicContact CD1-CG 4.05Å; C171-F178 HydrophobicContact CB-CD2 4.32Å; F178-I231 HydrophobicContact CD1-CG1 4.17Å; F178-I231 HydrophobicContact CD1-CG2 3.77Å; F178-I231 HydrophobicContact CE1-CG2 4.43Å; F178-A232 PolarHBondContact O-N 3.05Å
179T98.9Very high93.8Very high4 Ų448.6 Ų48.63%0.02524%0.24CC..EExtended strand (participates in β ladder)trans-117.6123.8176.3-60.50000110.8N153 L154 Q155 S156 A232 I234N153-T179 PolarHBondContact ND2-OG1 3.35Å; L154-T179 PolarHBondContact O-N 2.94Å; Q155-T179 WeakPolarHBondContact CA-O 3.3Å; Q155-T179 HydrophobicContact CG-CG2 4.09Å; S156-T179 PolarHBondContact N-O 3.16Å; T179-A232 CarbonylContact C-O 3.53Å; T179-A232 WeakPolarHBondContact CA-O 3.44Å; T179-A232 HydrophobicContact CG2-CB 4.48Å; T179-I234 HydrophobicContact CG2-CD1 4.06Å; T179-I234 HydrophobicContact CG2-CG1 3.94Å; T179-I234 HydrophobicContact CG2-CG2 4.03Å
180A98.6Very high92.1Very high0 Ų053 Ų530%026%0.255CS..EExtended strand (participates in β ladder)trans-84.2114.117400000111.1C158 P183 L226 I231 A232 V233 I234C158-A180 HydrophobicContact CB-CB 3.69Å; C158-A180 WeakPolarHBondContact O-CB 3.37Å; A180-P183 HydrophobicContact CB-CB 4.35Å; A180-L226 HydrophobicContact CB-CD1 3.95Å; A180-I231 HydrophobicContact CB-CG2 3.58Å; A180-A232 PolarHBondContact N-O 2.93Å; A180-V233 HydrophobicContact CB-CG1 4.44Å; A180-I234 WeakPolarHBondContact O-CG1 3.25Å; A180-I234 PolarHBondContact O-N 2.64Å
181Y96.9Very high90.4Very high28 Ų2858.2 Ų58.211%0.1128%0.277CS..EExtended strand (participates in β ladder)trans-90.7160.5156.378.1-101.5000110.8N134 Q155 S156 E157 C158 P183 F272 Y274N134-Y181 WeakPolarHBondContact OD1-CE1 3.33Å; N134-Y181 VanDerWaalsContact OD1-CZ 3.28Å; N134-Y181 PolarHBondContact OD1-OH 3.03Å; Q155-Y181 HydrophobicContact CG-CD1 4.07Å; S156-Y181 WeakPolarHBondContact O-CD1 3.32Å; S156-Y181 PolarHBondContact O-N 2.91Å; E157-Y181 VanDerWaalsContact CA-CZ 3.49Å; E157-Y181 HydrophobicContact CB-CD2 4.44Å; E157-Y181 HydrophobicContact CB-CE1 4.19Å; E157-Y181 HydrophobicContact CB-CE2 3.67Å; E157-Y181 WeakPolarHBondContact CB-OH 3.49Å; E157-Y181 HydrophobicContact CG-CE2 4.15Å; C158-Y181 PolarHBondContact N-O 3.32Å; C158-Y181 VanDerWaalsContact N-O 3.09Å; Y181-P183 VanDerWaalsContact C-N 3.31Å; Y181-F272 HydrophobicContact CD2-CD2 4.33Å; Y181-F272 HydrophobicContact CD2-CE2 4.11Å; Y181-F272 HydrophobicContact CE2-CB 4.48Å; Y181-F272 AromaticContact CE2-CD2 3.53Å; Y181-F272 HydrophobicContact CE2-CD2 3.53Å; Y181-F272 AromaticContact CE2-CE2 3.76Å; Y181-F272 HydrophobicContact CE2-CE2 3.76Å; Y181-F272 AromaticContact CE2-CG 3.95Å; Y181-F272 HydrophobicContact CE2-CG 3.95Å; Y181-F272 HydrophobicContact CE2-CZ 4.38Å; Y181-Y274 PolarHBondContact OH-OH 3.28Å
182G94.4Very high88.3Confident15 Ų1561.9 Ų61.916%0.15530%0.303CS..SBendtrans59.631.8-171.300000114.5H159 L184 G185H159-G182 WeakPolarHBondContact CB-O 3.39Å; H159-G182 PolarHBondContact CD2-O 3.38Å; G182-L184 PolarHBondContact O-N 2.95Å; G182-G185 PolarHBondContact O-N 3.48Å
183P96.9Very high86.2Confident4 Ų459.5 Ų59.53%0.02630%0.3CS..THydrogen-bonded Turntrans-62.3-21.2-168.128-37.3000114.3C158 A180 Y181 L223 L226 V233 P235C158-P183 WeakPolarHBondContact O-CA 3.49Å; A180-P183 HydrophobicContact CB-CB 4.35Å; Y181-P183 VanDerWaalsContact C-N 3.31Å; P183-L223 HydrophobicContact CB-CD2 3.83Å; P183-L223 HydrophobicContact CG-CD2 3.86Å; P183-L226 HydrophobicContact CB-CD1 3.43Å; P183-L226 VanDerWaalsContact CB-CD1 3.43Å; P183-V233 HydrophobicContact CB-CB 4.35Å; P183-V233 HydrophobicContact CB-CG1 4.29Å; P183-V233 HydrophobicContact CG-CB 4.45Å; P183-P235 HydrophobicContact CG-CB 4.16Å
184L95.9Very high84Confident19 Ų1956 Ų5610%0.09930%0.302CS..THydrogen-bonded Turntrans-98.712.1177.9-59.2-179.4000113.4G182 L202 A219 L222 L223 P235G182-L184 PolarHBondContact O-N 2.95Å; L184-L202 HydrophobicContact CB-CD1 4.49Å; L184-L202 HydrophobicContact CD2-CD2 4.38Å; L184-A219 HydrophobicContact CD1-CB 4.18Å; L184-A219 HydrophobicContact CD2-CB 3.87Å; L184-L222 HydrophobicContact CD2-CB 4.02Å; L184-L222 HydrophobicContact CD2-CD1 4.16Å; L184-L223 HydrophobicContact CD2-CD1 4.27Å; L184-L223 HydrophobicContact CD2-CD2 3.98Å; L184-L223 HydrophobicContact CD2-CG 3.8Å; L184-L223 HydrophobicContact CG-CD2 4.35Å; L184-P235 HydrophobicContact CD1-CB 4.21Å
185G91.9Very high81.9Confident1 Ų159.9 Ų59.91%0.0132%0.324CS..  trans73.727.8-17600000114.5G182 M200 L271G182-G185 PolarHBondContact O-N 3.48Å; G185-M200 WeakPolarHBondContact O-CE 3.18Å; G185-L271 VanDerWaalsContact C-CD1 3.47Å; G185-L271 WeakPolarHBondContact O-CD1 3.21Å
186A86.2Confident80Confident19 Ų1953.3 Ų53.316%0.15729%0.289CS..  trans45.256.8174.500000115.7Y188 R189 L271 F272A186-Y188 PolarHBondContact O-N 2.62Å; A186-R189 HydrophobicContact CB-CB 4.17Å; A186-R189 HydrophobicContact CB-CG 4.48Å; A186-R189 PolarHBondContact O-N 3.12Å; A186-L271 HydrophobicContact CB-CD1 4.14Å; A186-F272 HydrophobicContact CB-CE2 3.92Å; A186-F272 HydrophobicContact CB-CZ 3.69Å
187P78.4Confident78Confident48 Ų4855.3 Ų55.331%0.31230%0.304SS..THydrogen-bonded Turntrans-61.4-14.7-172.425.2-36.1000116.1M200 L202P187-M200 VanDerWaalsContact CA-CE 3.4Å; P187-M200 HydrophobicContact CB-CE 3.62Å; P187-L202 HydrophobicContact CB-CD1 4.17Å; P187-L202 HydrophobicContact CG-CD1 4Å
188Y74.5Confident75.9Confident152 Ų15256.5 Ų56.560%0.59632%0.317SS*.THydrogen-bonded Turntrans-110.512.8178.6-56.7-64.4000113A186 R242A186-Y188 PolarHBondContact O-N 2.62Å; Y188-R242 VanDerWaalsContact CZ-NH1 3.34Å; Y188-R242 VanDerWaalsContact OH-CZ 3.24Å; Y188-R242 PolarHBondContact OH-NH1 3.47Å; Y188-R242 PolarHBondContact OH-NH2 3.38Å
189R72.2Confident74.5Confident55 Ų5557.9 Ų57.921%0.20833%0.327CS..SBendtrans-67.3150173.283.2171.6-175.496.6-19109.7A186 K191 S192 D196A186-R189 HydrophobicContact CB-CB 4.17Å; A186-R189 HydrophobicContact CB-CG 4.48Å; A186-R189 PolarHBondContact O-N 3.12Å; R189-K191 PolarHBondContact O-N 2.57Å; R189-S192 PolarHBondContact NH1-OG 3.2Å; R189-S192 VanDerWaalsContact NH1-OG 3.16Å; R189-S192 PolarHBondContact NH2-OG 3.08Å; R189-D196 IonicContact CZ-OD1 2.8Å; R189-D196 IonicContact CZ-OD2 2.75Å; R189-D196 IonicContact NE-OD1 2.62Å; R189-D196 IonicContact NE-OD2 2.82Å; R189-D196 IonicContact NH1-OD2 2.71Å; R189-D196 PolarHBondContact NH1-OD2 3.09Å; R189-D196 IonicContact NH2-OD1 2.71Å; R189-D196 PolarHBondContact NH2-OD1 3.36Å; R189-D196 IonicContact NH2-OD2 3.23Å; R189-D196 PolarHBondContact NH2-OD2 3.44Å
190Q62.7Low74Confident183 Ų18359.4 Ų59.486%0.85533%0.334SS*.PPolyproline II helixtrans-59.9122.1167.1-133.9171.88.500107.6S192Q190-S192 PolarHBondContact O-N 3.03Å
191K61.6Low73.8Confident132 Ų13259.4 Ų59.457%0.57434%0.335SS*.PPolyproline II helixtrans-66.1127.7-177.9-66.7-176.7-177176.50108.4R189 N193 D196 S197R189-K191 PolarHBondContact O-N 2.57Å; K191-N193 VanDerWaalsContact C-N 3.29Å; K191-D196 WeakPolarHBondContact CA-OD2 3.18Å; K191-D196 HydrophobicContact CB-CB 3.99Å; K191-D196 HydrophobicContact CD-CB 4.14Å; K191-D196 HydrophobicContact CG-CB 3.87Å; K191-S197 PolarHBondContact NZ-OG 2.77Å
192S56.4Low73.7Confident77 Ų7760.1 Ų60.154%0.53834%0.34SS..SBendtrans-76.1-22.8176.743.60000111.8R189 Q190 D196R189-S192 PolarHBondContact NH1-OG 3.2Å; R189-S192 VanDerWaalsContact NH1-OG 3.16Å; R189-S192 PolarHBondContact NH2-OG 3.08Å; Q190-S192 PolarHBondContact O-N 3.03Å; S192-D196 PolarHBondContact N-OD2 3.25Å; S192-D196 PolarHBondContact OG-OD2 3.4Å
193N53.3Low73.6Confident85 Ų8565.6 Ų65.646%0.45536%0.362SS..SBendtrans-165.1161.2-175.840.613.5000111.1K191 N195 D196K191-N193 VanDerWaalsContact C-N 3.29Å; N193-N195 PolarHBondContact O-N 2.97Å; N193-N195 VanDerWaalsContact O-N 3.15Å; N193-D196 WeakPolarHBondContact O-CB 3.45Å; N193-D196 PolarHBondContact O-N 3.18Å
194A51.6Low73.5Confident91 Ų9165.8 Ų65.875%0.75236%0.363SS*.G310 helixtrans-55.9-33.6-176.600000113.4D196 S197A194-D196 PolarHBondContact O-N 3.07Å; A194-S197 PolarHBondContact O-OG 2.94Å
195N53.9Low73.5Confident124 Ų12469.7 Ų69.766%0.66339%0.389SS*.G310 helixtrans-75.5-0.8179.5-77.2-1.2000114.9N193 S197 A198 R269N193-N195 PolarHBondContact O-N 2.97Å; N193-N195 VanDerWaalsContact O-N 3.15Å; N195-S197 PolarHBondContact O-N 3.02Å; N195-A198 PolarHBondContact O-N 2.94Å; N195-R269 PolarHBondContact O-NH1 2.75Å
196D59Low73.8Confident7 Ų771.9 Ų71.94%0.03740%0.402CS..G310 helixtrans-59.4-29.8173.9-105.6-22.3000113.4R189 K191 S192 N193 A194 R269R189-D196 IonicContact CZ-OD1 2.8Å; R189-D196 IonicContact CZ-OD2 2.75Å; R189-D196 IonicContact NE-OD1 2.62Å; R189-D196 IonicContact NE-OD2 2.82Å; R189-D196 IonicContact NH1-OD2 2.71Å; R189-D196 PolarHBondContact NH1-OD2 3.09Å; R189-D196 IonicContact NH2-OD1 2.71Å; R189-D196 PolarHBondContact NH2-OD1 3.36Å; R189-D196 IonicContact NH2-OD2 3.23Å; R189-D196 PolarHBondContact NH2-OD2 3.44Å; K191-D196 WeakPolarHBondContact CA-OD2 3.18Å; K191-D196 HydrophobicContact CB-CB 3.99Å; K191-D196 HydrophobicContact CD-CB 4.14Å; K191-D196 HydrophobicContact CG-CB 3.87Å; S192-D196 PolarHBondContact N-OD2 3.25Å; S192-D196 PolarHBondContact OG-OD2 3.4Å; N193-D196 WeakPolarHBondContact O-CB 3.45Å; N193-D196 PolarHBondContact O-N 3.18Å; A194-D196 PolarHBondContact O-N 3.07Å; D196-R269 IonicContact OD1-CZ 3.48Å; D196-R269 IonicContact OD1-NH1 3.01Å; D196-R269 IonicContact OD1-NH2 2.68Å; D196-R269 PolarHBondContact OD1-NH2 2.82Å
197S56.2Low74.4Confident50 Ų5071 Ų7135%0.3540%0.395SS..G310 helixtrans-75.8-24.8-174-34.10000113.2K191 A194 N195 C199K191-S197 PolarHBondContact NZ-OG 2.77Å; A194-S197 PolarHBondContact O-OG 2.94Å; N195-S197 PolarHBondContact O-N 3.02Å; S197-C199 VanDerWaalsContact C-N 3.27Å; S197-C199 PolarHBondContact O-N 3.36Å
198A55.9Low75.3Confident87 Ų8772.7 Ų72.772%0.71940%0.401SS*.G310 helixtrans-79.3-9.4-170.700000113.7N195N195-A198 PolarHBondContact O-N 2.94Å
199C69.8Low76.5Confident34 Ų3469.4 Ų69.423%0.2340%0.4CS..  trans-140.173.3-173.6-123.50000110.2Y161 S197 V267Y161-C199 HydrophobicContact CE2-CB 4.23Å; Y161-C199 WeakPolarHBondContact CE2-O 3.31Å; S197-C199 VanDerWaalsContact C-N 3.27Å; S197-C199 PolarHBondContact O-N 3.36Å; C199-V267 VanDerWaalsContact SG-CG1 3.5Å
200M87Confident77.7Confident36 Ų3667.1 Ų67.118%0.17739%0.392CS..  trans-107.8124.8177.1-70.4-60.6-58.300109.7G185 P187 L202 Q203 D204G185-M200 WeakPolarHBondContact O-CE 3.18Å; P187-M200 VanDerWaalsContact CA-CE 3.4Å; P187-M200 HydrophobicContact CB-CE 3.62Å; M200-L202 PolarHBondContact O-N 3.15Å; M200-Q203 HydrophobicContact CB-CB 4.42Å; M200-Q203 HydrophobicContact CB-CG 4.4Å; M200-Q203 PolarHBondContact O-N 3.39Å; M200-D204 PolarHBondContact O-N 3.09Å
201P94.3Very high79.4Confident1 Ų158.6 Ų58.61%0.00635%0.353CS..G310 helixtrans-51.1-33.8176.6-32.337.9000114.5L160 Y161 Q203 D204 L222L160-P201 HydrophobicContact CB-CB 3.97Å; L160-P201 HydrophobicContact CB-CG 4.32Å; L160-P201 HydrophobicContact CD2-CB 4.35Å; Y161-P201 HydrophobicContact CD2-CG 3.77Å; Y161-P201 HydrophobicContact CE2-CG 3.9Å; Y161-P201 HydrophobicContact CG-CG 4.27Å; P201-Q203 PolarHBondContact O-N 2.82Å; P201-D204 WeakPolarHBondContact O-CB 3.41Å; P201-D204 PolarHBondContact O-N 3.25Å; P201-L222 HydrophobicContact CB-CD1 3.74Å; P201-L222 HydrophobicContact CB-CD2 4.03Å
202L94.8Very high81.2Confident42 Ų4257.2 Ų57.222%0.2236%0.36CS..G310 helixtrans-67.2-16.6177.7-71.7167.7000114.2L184 P187 M200 P218 A219 L222L184-L202 HydrophobicContact CB-CD1 4.49Å; L184-L202 HydrophobicContact CD2-CD2 4.38Å; P187-L202 HydrophobicContact CB-CD1 4.17Å; P187-L202 HydrophobicContact CG-CD1 4Å; M200-L202 PolarHBondContact O-N 3.15Å; L202-P218 HydrophobicContact CD2-CB 4.03Å; L202-P218 WeakPolarHBondContact O-CB 3.42Å; L202-A219 HydrophobicContact CD2-CB 3.9Å; L202-L222 HydrophobicContact CD2-CD1 3.79Å; L202-L222 HydrophobicContact CG-CD1 4.09Å
203Q93.7Very high83.2Confident130 Ų13058.8 Ų58.861%0.60736%0.357SS*.G310 helixtrans-113.45.6-179.9-64-174.7-21.200112.2M200 P201M200-Q203 HydrophobicContact CB-CB 4.42Å; M200-Q203 HydrophobicContact CB-CG 4.4Å; M200-Q203 PolarHBondContact O-N 3.39Å; P201-Q203 PolarHBondContact O-N 2.82Å
204D94.9Very high85.3Confident9 Ų957.3 Ų57.35%0.04835%0.349CS..  trans-62.3130.6179-169.8-82.4000110.5L160 Y161 M200 P201 T206 V207 L208L160-D204 HydrophobicContact CD2-CB 3.74Å; Y161-D204 HydrophobicContact CE1-CB 4.49Å; Y161-D204 VanDerWaalsContact CE1-OD2 3.23Å; Y161-D204 WeakPolarHBondContact CE1-OD2 3.16Å; Y161-D204 WeakPolarHBondContact OH-CB 3.38Å; Y161-D204 PolarHBondContact OH-OD2 3.03Å; M200-D204 PolarHBondContact O-N 3.09Å; P201-D204 WeakPolarHBondContact O-CB 3.41Å; P201-D204 PolarHBondContact O-N 3.25Å; D204-T206 PolarHBondContact O-N 2.8Å; D204-T206 VanDerWaalsContact OD1-CB 3.25Å; D204-T206 WeakPolarHBondContact OD1-CB 3.44Å; D204-T206 PolarHBondContact OD1-N 3.34Å; D204-V207 HydrophobicContact CB-CB 4.08Å; D204-V207 HydrophobicContact CB-CG2 3.83Å; D204-V207 WeakPolarHBondContact O-CB 3.31Å; D204-V207 PolarHBondContact O-N 3.39Å; D204-L208 WeakPolarHBondContact O-CG 2.99Å; D204-L208 PolarHBondContact O-N 2.75Å
205P96Very high87.5Confident101 Ų10156.4 Ų56.466%0.65635%0.348SS*.Hα-helixtrans-56.4-35.8-178.4-26.634.9000113.6L208 S209P205-L208 PolarHBondContact O-N 3.38Å; P205-S209 VanDerWaalsContact O-CB 3.31Å; P205-S209 WeakPolarHBondContact O-CB 3.46Å; P205-S209 PolarHBondContact O-N 2.7Å
206T97.8Very high89.6Confident46 Ų4652.5 Ų52.528%0.28233%0.325SS..Hα-helixtrans-67-42.8177.2-62.90000110.5D204 S209 I210 A261 L262 V265D204-T206 PolarHBondContact O-N 2.8Å; D204-T206 VanDerWaalsContact OD1-CB 3.25Å; D204-T206 WeakPolarHBondContact OD1-CB 3.44Å; D204-T206 PolarHBondContact OD1-N 3.34Å; T206-S209 PolarHBondContact O-N 3.19Å; T206-I210 HydrophobicContact CG2-CD1 3.87Å; T206-I210 VanDerWaalsContact O-CG1 3.28Å; T206-I210 WeakPolarHBondContact O-CG1 3.33Å; T206-I210 PolarHBondContact O-N 3.38Å; T206-I210 VanDerWaalsContact O-N 3.08Å; T206-A261 HydrophobicContact CG2-CB 3.81Å; T206-L262 HydrophobicContact CG2-CD2 4.13Å; T206-V265 HydrophobicContact CG2-CG2 4.25Å
207V98.2Very high91.5Very high0 Ų053.1 Ų53.10%033%0.33CS..Hα-helixtrans-63.8-45.9176.1176.30000111.2L160 D204 S209 I210 A211 P218 V221 L222 L262L160-V207 HydrophobicContact CD2-CG2 3.56Å; D204-V207 HydrophobicContact CB-CB 4.08Å; D204-V207 HydrophobicContact CB-CG2 3.83Å; D204-V207 WeakPolarHBondContact O-CB 3.31Å; D204-V207 PolarHBondContact O-N 3.39Å; V207-S209 VanDerWaalsContact C-N 3.34Å; V207-S209 PolarHBondContact O-N 2.8Å; V207-I210 PolarHBondContact O-N 2.9Å; V207-A211 WeakPolarHBondContact O-CB 3.45Å; V207-A211 PolarHBondContact O-N 2.97Å; V207-P218 HydrophobicContact CG1-CB 3.69Å; V207-V221 HydrophobicContact CG1-CB 4.31Å; V207-V221 HydrophobicContact CG1-CG1 4.26Å; V207-L222 HydrophobicContact CG1-CD2 4.43Å; V207-L222 HydrophobicContact CG1-CG 4.12Å; V207-L222 HydrophobicContact CG2-CD2 3.7Å; V207-L222 HydrophobicContact CG2-CG 4.28Å; V207-L262 HydrophobicContact CG2-CD2 3.61Å
208L98.1Very high93.5Very high85 Ų8552.4 Ų52.445%0.44532%0.324SS..Hα-helixtrans-62.3-41.2179.5-68175.1000111.9D204 P205 A211 S212 P218D204-L208 WeakPolarHBondContact O-CG 2.99Å; D204-L208 PolarHBondContact O-N 2.75Å; P205-L208 PolarHBondContact O-N 3.38Å; L208-A211 PolarHBondContact O-N 3Å; L208-S212 WeakPolarHBondContact O-CB 3.49Å; L208-S212 PolarHBondContact O-N 3.11Å; L208-P218 HydrophobicContact CD2-CG 3.78Å
209S98.4Very high95.4Very high82 Ų8248.7 Ų48.757%0.57329%0.293SS*.Hα-helixtrans-61.8-49.4176.6-176.50000111.7P205 T206 V207 S212 K213P205-S209 VanDerWaalsContact O-CB 3.31Å; P205-S209 WeakPolarHBondContact O-CB 3.46Å; P205-S209 PolarHBondContact O-N 2.7Å; T206-S209 PolarHBondContact O-N 3.19Å; V207-S209 VanDerWaalsContact C-N 3.34Å; V207-S209 PolarHBondContact O-N 2.8Å; S209-S212 PolarHBondContact O-N 3.36Å; S209-K213 PolarHBondContact O-N 3.39Å
210I98.8Very high96.8Very high7 Ų747.6 Ų47.64%0.03629%0.285CS..Hα-helixtrans-65.8-41.3179.2-65.7168.2000111T206 V207 S212 K213 L214 V221 L254 D258 A261 L262T206-I210 HydrophobicContact CG2-CD1 3.87Å; T206-I210 VanDerWaalsContact O-CG1 3.28Å; T206-I210 WeakPolarHBondContact O-CG1 3.33Å; T206-I210 PolarHBondContact O-N 3.38Å; T206-I210 VanDerWaalsContact O-N 3.08Å; V207-I210 PolarHBondContact O-N 2.9Å; I210-S212 VanDerWaalsContact C-N 3.34Å; I210-S212 PolarHBondContact O-N 3.41Å; I210-K213 WeakPolarHBondContact O-CB 3.27Å; I210-K213 PolarHBondContact O-N 3.12Å; I210-L214 HydrophobicContact CG2-CD1 3.73Å; I210-L214 HydrophobicContact CG2-CG 4.43Å; I210-L214 WeakPolarHBondContact O-CG 3.27Å; I210-L214 PolarHBondContact O-N 3.27Å; I210-V221 HydrophobicContact CB-CG1 4.23Å; I210-V221 HydrophobicContact CG2-CG1 3.8Å; I210-V221 HydrophobicContact CG2-CG2 4.05Å; I210-L254 HydrophobicContact CG2-CD2 3.77Å; I210-D258 HydrophobicContact CD1-CB 4.02Å; I210-D258 HydrophobicContact CG1-CB 4.45Å; I210-D258 HydrophobicContact CG2-CB 4.3Å; I210-A261 HydrophobicContact CD1-CB 4.4Å; I210-L262 HydrophobicContact CD1-CD1 4.01Å; I210-L262 HydrophobicContact CD1-CD2 3.92Å; I210-L262 HydrophobicContact CD1-CG 3.65Å
211A98.6Very high97.4Very high5 Ų545.9 Ų45.94%0.04128%0.276CS..Hα-helixtrans-58.4-46.6176.200000111.4V207 L208 L214 G215 K216 P218 V221V207-A211 WeakPolarHBondContact O-CB 3.45Å; V207-A211 PolarHBondContact O-N 2.97Å; L208-A211 PolarHBondContact O-N 3Å; A211-L214 PolarHBondContact O-N 3.3Å; A211-G215 PolarHBondContact O-N 2.71Å; A211-K216 CarbonylContact C-O 3.48Å; A211-K216 WeakPolarHBondContact CB-O 3.49Å; A211-K216 PolarHBondContact O-N 2.87Å; A211-K216 VanDerWaalsContact O-O 3.13Å; A211-P218 HydrophobicContact CB-CG 4.26Å; A211-V221 HydrophobicContact CB-CG2 3.9Å
212S98.5Very high97.6Very high102 Ų10245.9 Ų45.971%0.71328%0.276SS*.Hα-helixtrans-61.5-48174.9-173.50000111.9L208 S209 I210 L214 G215L208-S212 WeakPolarHBondContact O-CB 3.49Å; L208-S212 PolarHBondContact O-N 3.11Å; S209-S212 PolarHBondContact O-N 3.36Å; I210-S212 VanDerWaalsContact C-N 3.34Å; I210-S212 PolarHBondContact O-N 3.41Å; S212-L214 PolarHBondContact O-N 3.04Å; S212-G215 PolarHBondContact O-N 3.03Å
213K98.4Very high97.8Very high111 Ų11143.9 Ų43.948%0.48327%0.266SS..Hα-helixtrans-53.4-41.4177.8-172.1-17378169.70112.2S209 I210 D255 D258S209-K213 PolarHBondContact O-N 3.39Å; I210-K213 WeakPolarHBondContact O-CB 3.27Å; I210-K213 PolarHBondContact O-N 3.12Å; K213-D255 IonicContact NZ-OD1 3.81Å; K213-D255 IonicContact NZ-OD2 3.47Å; K213-D255 PolarHBondContact NZ-OD2 3.45Å; K213-D258 WeakPolarHBondContact CE-OD1 3.24Å; K213-D258 WeakPolarHBondContact CE-OD2 2.97Å; K213-D258 IonicContact NZ-OD1 2.63Å; K213-D258 PolarHBondContact NZ-OD1 2.94Å; K213-D258 IonicContact NZ-OD2 3.65Å; K213-D258 PolarHBondContact NZ-OD2 3.07Å
214L98.2Very high98Very high54 Ų5439.1 Ų39.128%0.28324%0.243SC..Hα-helixtrans-93.9-6.2-173.8-62.7173.8000114I210 A211 S212 K216 F252 L254I210-L214 HydrophobicContact CG2-CD1 3.73Å; I210-L214 HydrophobicContact CG2-CG 4.43Å; I210-L214 WeakPolarHBondContact O-CG 3.27Å; I210-L214 PolarHBondContact O-N 3.27Å; A211-L214 PolarHBondContact O-N 3.3Å; S212-L214 PolarHBondContact O-N 3.04Å; L214-K216 VanDerWaalsContact C-N 3.25Å; L214-K216 HydrophobicContact CB-CB 4.34Å; L214-K216 HydrophobicContact CB-CG 4.04Å; L214-K216 PolarHBondContact O-N 3.34Å; L214-F252 HydrophobicContact CD1-CD2 4.07Å; L214-F252 HydrophobicContact CD1-CE2 4.31Å; L214-L254 HydrophobicContact CD1-CD2 3.6Å
215G97.8Very high98.2Very high71 Ų7138.8 Ų38.873%0.73224%0.241SC*.THydrogen-bonded Turntrans62.133.9-171.600000112.7A211 S212A211-G215 PolarHBondContact O-N 2.71Å; S212-G215 PolarHBondContact O-N 3.03Å
216K98.2Very high98.3Very high42 Ų4234 Ų3418%0.18321%0.21CC..  trans-118.1166.3-178.8-65.9-68.1170.41760110.8A211 L214 Q220 D251 F252A211-K216 CarbonylContact C-O 3.48Å; A211-K216 WeakPolarHBondContact CB-O 3.49Å; A211-K216 PolarHBondContact O-N 2.87Å; A211-K216 VanDerWaalsContact O-O 3.13Å; L214-K216 VanDerWaalsContact C-N 3.25Å; L214-K216 HydrophobicContact CB-CB 4.34Å; L214-K216 HydrophobicContact CB-CG 4.04Å; L214-K216 PolarHBondContact O-N 3.34Å; K216-Q220 HydrophobicContact CB-CB 4.25Å; K216-D251 IonicContact NZ-OD1 2.96Å; K216-D251 PolarHBondContact NZ-OD1 3.4Å; K216-D251 IonicContact NZ-OD2 2.79Å; K216-D251 PolarHBondContact NZ-OD2 3.01Å; K216-F252 HydrophobicContact CD-CD1 3.77Å; K216-F252 HydrophobicContact CD-CE1 3.87Å; K216-F252 HydrophobicContact CD-CG 4.26Å; K216-F252 HydrophobicContact CD-CZ 4.44Å; K216-F252 HydrophobicContact CG-CD1 4.02Å; K216-F252 HydrophobicContact CG-CD2 4.19Å; K216-F252 HydrophobicContact CG-CE1 4.06Å; K216-F252 HydrophobicContact CG-CE2 4.23Å; K216-F252 HydrophobicContact CG-CG 4.07Å; K216-F252 HydrophobicContact CG-CZ 4.17Å
217S97.9Very high98.3Very high21 Ų2135.1 Ų35.115%0.14721%0.214CC..  trans-79.3156.8174.387.30000111.9A219 Q220 V221 E245S217-A219 PolarHBondContact O-N 3.26Å; S217-A219 PolarHBondContact OG-N 2.71Å; S217-Q220 PolarHBondContact O-N 2.92Å; S217-Q220 VanDerWaalsContact O-N 3.13Å; S217-Q220 PolarHBondContact OG-N 3.23Å; S217-V221 PolarHBondContact O-N 2.92Å; S217-V221 VanDerWaalsContact O-N 3.07Å; S217-E245 WeakPolarHBondContact CB-OE1 3.49Å; S217-E245 PolarHBondContact OG-OE1 2.96Å
218P97.6Very high98.3Very high35 Ų3538.4 Ų38.423%0.22723%0.229CC..Hα-helixtrans-55.1-35170-29.538.8000113.2L202 V207 L208 A211 V221 L222L202-P218 HydrophobicContact CD2-CB 4.03Å; L202-P218 WeakPolarHBondContact O-CB 3.42Å; V207-P218 HydrophobicContact CG1-CB 3.69Å; L208-P218 HydrophobicContact CD2-CG 3.78Å; A211-P218 HydrophobicContact CB-CG 4.26Å; P218-V221 PolarHBondContact O-N 3.43Å; P218-L222 VanDerWaalsContact O-CG 3.27Å; P218-L222 WeakPolarHBondContact O-CG 3.48Å; P218-L222 PolarHBondContact O-N 2.81Å
219A97.6Very high98.4Very high8 Ų835.3 Ų35.37%0.06621%0.212CC..Hα-helixtrans-66.6-43.3177.600000111.3L184 L202 S217 V221 L222 L223L184-A219 HydrophobicContact CD1-CB 4.18Å; L184-A219 HydrophobicContact CD2-CB 3.87Å; L202-A219 HydrophobicContact CD2-CB 3.9Å; S217-A219 PolarHBondContact O-N 3.26Å; S217-A219 PolarHBondContact OG-N 2.71Å; A219-V221 PolarHBondContact O-N 2.93Å; A219-L222 PolarHBondContact O-N 2.63Å; A219-L223 WeakPolarHBondContact O-CB 3.25Å; A219-L223 VanDerWaalsContact O-CG 3.23Å; A219-L223 WeakPolarHBondContact O-CG 3.4Å; A219-L223 PolarHBondContact O-N 3.32Å
220Q98.5Very high98.3Very high12 Ų1234.2 Ų34.26%0.05621%0.214CC..Hα-helixtrans-61.5-44.1176.5-72173.2-49.300111.6K216 S217 L223 K224 E245 E248 L249 F252K216-Q220 HydrophobicContact CB-CB 4.25Å; S217-Q220 PolarHBondContact O-N 2.92Å; S217-Q220 VanDerWaalsContact O-N 3.13Å; S217-Q220 PolarHBondContact OG-N 3.23Å; Q220-L223 PolarHBondContact O-N 3.12Å; Q220-K224 WeakPolarHBondContact O-CB 3.29Å; Q220-K224 PolarHBondContact O-N 3.34Å; Q220-E245 HydrophobicContact CG-CG 4.15Å; Q220-E245 WeakPolarHBondContact CG-O 3.26Å; Q220-E245 PolarHBondContact NE2-O 3.27Å; Q220-E248 PolarHBondContact NE2-O 3.44Å; Q220-L249 HydrophobicContact CB-CD2 3.83Å; Q220-L249 HydrophobicContact CG-CD2 3.87Å; Q220-F252 HydrophobicContact CB-CE1 4.13Å; Q220-F252 HydrophobicContact CB-CZ 3.9Å
221V98.7Very high98.3Very high0 Ų034 Ų340%021%0.213CC..Hα-helixtrans-59.8-48.9176.8172.70000111.4V207 I210 A211 S217 P218 A219 L223 K224 W225 L254 L262V207-V221 HydrophobicContact CG1-CB 4.31Å; V207-V221 HydrophobicContact CG1-CG1 4.26Å; I210-V221 HydrophobicContact CB-CG1 4.23Å; I210-V221 HydrophobicContact CG2-CG1 3.8Å; I210-V221 HydrophobicContact CG2-CG2 4.05Å; A211-V221 HydrophobicContact CB-CG2 3.9Å; S217-V221 PolarHBondContact O-N 2.92Å; S217-V221 VanDerWaalsContact O-N 3.07Å; P218-V221 PolarHBondContact O-N 3.43Å; A219-V221 PolarHBondContact O-N 2.93Å; V221-L223 PolarHBondContact O-N 3.12Å; V221-K224 PolarHBondContact O-N 2.84Å; V221-W225 WeakPolarHBondContact O-CB 3.4Å; V221-W225 PolarHBondContact O-N 2.95Å; V221-L254 HydrophobicContact CG1-CD2 4.25Å; V221-L262 HydrophobicContact CG1-CD1 3.86Å; V221-L262 HydrophobicContact CG1-CD2 4.33Å
222L98.6Very high98.3Very high0 Ų035.7 Ų35.70%023%0.227CC..Hα-helixtrans-61.4-45179.5-72173000112.6L160 L184 P201 L202 V207 P218 A219 L226L160-L222 HydrophobicContact CB-CD2 3.81Å; L160-L222 HydrophobicContact CD1-CD2 4.42Å; L160-L222 HydrophobicContact CD2-CD2 4.13Å; L160-L222 HydrophobicContact CG-CD2 4.37Å; L184-L222 HydrophobicContact CD2-CB 4.02Å; L184-L222 HydrophobicContact CD2-CD1 4.16Å; P201-L222 HydrophobicContact CB-CD1 3.74Å; P201-L222 HydrophobicContact CB-CD2 4.03Å; L202-L222 HydrophobicContact CD2-CD1 3.79Å; L202-L222 HydrophobicContact CG-CD1 4.09Å; V207-L222 HydrophobicContact CG1-CD2 4.43Å; V207-L222 HydrophobicContact CG1-CG 4.12Å; V207-L222 HydrophobicContact CG2-CD2 3.7Å; V207-L222 HydrophobicContact CG2-CG 4.28Å; P218-L222 VanDerWaalsContact O-CG 3.27Å; P218-L222 WeakPolarHBondContact O-CG 3.48Å; P218-L222 PolarHBondContact O-N 2.81Å; A219-L222 PolarHBondContact O-N 2.63Å; L222-L226 PolarHBondContact O-N 3.49Å
223L98.7Very high98.3Very high0 Ų032.1 Ų32.10%020%0.2CC..Hα-helixtrans-67.5-43.3178.7-65.4170.3000111.1P183 L184 A219 Q220 V221 W225 L226 L227 V233 P235 N246 L249P183-L223 HydrophobicContact CB-CD2 3.83Å; P183-L223 HydrophobicContact CG-CD2 3.86Å; L184-L223 HydrophobicContact CD2-CD1 4.27Å; L184-L223 HydrophobicContact CD2-CD2 3.98Å; L184-L223 HydrophobicContact CD2-CG 3.8Å; L184-L223 HydrophobicContact CG-CD2 4.35Å; A219-L223 WeakPolarHBondContact O-CB 3.25Å; A219-L223 VanDerWaalsContact O-CG 3.23Å; A219-L223 WeakPolarHBondContact O-CG 3.4Å; A219-L223 PolarHBondContact O-N 3.32Å; Q220-L223 PolarHBondContact O-N 3.12Å; V221-L223 PolarHBondContact O-N 3.12Å; L223-W225 VanDerWaalsContact C-N 3.31Å; L223-W225 PolarHBondContact O-N 3.25Å; L223-L226 PolarHBondContact O-N 2.74Å; L223-L227 WeakPolarHBondContact O-CG 3.43Å; L223-L227 PolarHBondContact O-N 3.34Å; L223-V233 HydrophobicContact CD2-CB 3.89Å; L223-V233 HydrophobicContact CD2-CG1 4.21Å; L223-V233 HydrophobicContact CD2-CG2 3.88Å; L223-P235 HydrophobicContact CD1-CB 4.21Å; L223-P235 HydrophobicContact CD1-CG 4.02Å; L223-P235 HydrophobicContact CD2-CB 3.92Å; L223-P235 HydrophobicContact CD2-CG 3.96Å; L223-N246 HydrophobicContact CD1-CB 3.81Å; L223-L249 HydrophobicContact CB-CD1 3.65Å; L223-L249 HydrophobicContact CB-CD2 4.13Å; L223-L249 HydrophobicContact CD1-CD1 4.22Å
224K98.7Very high98.2Very high30 Ų3028.3 Ų28.313%0.1319%0.185CC..Hα-helixtrans-62.7-39.3178.8-172.664.4170.9-162.30112Q220 V221 L227 Q228 L249 F252 L254Q220-K224 WeakPolarHBondContact O-CB 3.29Å; Q220-K224 PolarHBondContact O-N 3.34Å; V221-K224 PolarHBondContact O-N 2.84Å; K224-L227 PolarHBondContact O-N 2.96Å; K224-Q228 VanDerWaalsContact CE-OE1 3.28Å; K224-Q228 WeakPolarHBondContact O-CB 3.24Å; K224-Q228 PolarHBondContact O-N 3.41Å; K224-L249 PolarHBondContact NZ-O 2.8Å; K224-F252 HydrophobicContact CB-CE2 3.76Å; K224-F252 HydrophobicContact CB-CZ 3.58Å; K224-F252 HydrophobicContact CD-CE2 4.49Å; K224-F252 HydrophobicContact CD-CZ 4.39Å; K224-F252 WeakPolarHBondContact CE-O 3.47Å; K224-F252 HydrophobicContact CG-CD2 4.3Å; K224-F252 HydrophobicContact CG-CE2 3.65Å; K224-F252 HydrophobicContact CG-CZ 3.82Å; K224-F252 PolarHBondContact NZ-O 3.37Å; K224-L254 HydrophobicContact CB-CD1 4.23Å; K224-L254 HydrophobicContact CB-CG 4.4Å; K224-L254 HydrophobicContact CG-CD1 4.2Å; K224-L254 HydrophobicContact CG-CG 3.99Å
225W98.7Very high98.1Very high2 Ų226.8 Ų26.81%0.00818%0.178CC..Hα-helixtrans-59.8-45.7175172.672.7000112.4P163 V221 L223 R229 L254 L262 S263P163-W225 HydrophobicContact CB-CH2 4.04Å; V221-W225 WeakPolarHBondContact O-CB 3.4Å; V221-W225 PolarHBondContact O-N 2.95Å; L223-W225 VanDerWaalsContact C-N 3.31Å; L223-W225 PolarHBondContact O-N 3.25Å; W225-R229 VanDerWaalsContact CE2-CD 3.49Å; W225-R229 VanDerWaalsContact O-CG 3.28Å; W225-R229 WeakPolarHBondContact O-CG 3.49Å; W225-R229 PolarHBondContact O-N 3.05Å; W225-R229 VanDerWaalsContact O-N 3.17Å; W225-L254 HydrophobicContact CB-CD1 3.63Å; W225-L262 HydrophobicContact CB-CD1 3.76Å; W225-L262 HydrophobicContact CD2-CB 4.33Å; W225-L262 HydrophobicContact CG-CB 4.05Å; W225-L262 HydrophobicContact CG-CD1 3.82Å; W225-S263 PolarHBondContact NE1-OG 2.64Å
226L98.7Very high97.7Very high0 Ų030.7 Ų30.70%017%0.171CC..Hα-helixtrans-63.4-45.3174.4-68.5171.7000111.5A180 P183 L222 L223 Q228 R229 G230 I231 V233A180-L226 HydrophobicContact CB-CD1 3.95Å; P183-L226 HydrophobicContact CB-CD1 3.43Å; P183-L226 VanDerWaalsContact CB-CD1 3.43Å; L222-L226 PolarHBondContact O-N 3.49Å; L223-L226 PolarHBondContact O-N 2.74Å; L226-Q228 PolarHBondContact O-N 3.4Å; L226-R229 CarbonylContact O-C 3.58Å; L226-R229 WeakPolarHBondContact O-CA 3.36Å; L226-R229 WeakPolarHBondContact O-CB 3.14Å; L226-R229 PolarHBondContact O-N 3.17Å; L226-G230 PolarHBondContact O-N 3.19Å; L226-I231 HydrophobicContact CB-CB 4.33Å; L226-I231 HydrophobicContact CB-CG2 4.46Å; L226-I231 HydrophobicContact CD2-CD1 3.86Å; L226-I231 WeakPolarHBondContact O-CB 3.44Å; L226-I231 PolarHBondContact O-N 2.9Å; L226-I231 VanDerWaalsContact O-N 3.07Å; L226-V233 HydrophobicContact CB-CG1 3.49Å; L226-V233 VanDerWaalsContact CB-CG1 3.49Å; L226-V233 HydrophobicContact CD1-CG1 3.71Å; L226-V233 HydrophobicContact CG-CG1 4.25Å
227L98.5Very high97.3Very high70 Ų7029.5 Ų29.537%0.36617%0.168SC..Hα-helixtrans-60.5-43.2178.5-72.1176.1000112.7L223 K224 R229 G230 V233 L249L223-L227 WeakPolarHBondContact O-CG 3.43Å; L223-L227 PolarHBondContact O-N 3.34Å; K224-L227 PolarHBondContact O-N 2.96Å; L227-R229 PolarHBondContact O-N 3.18Å; L227-G230 WeakPolarHBondContact O-CA 3.33Å; L227-G230 PolarHBondContact O-N 2.79Å; L227-V233 HydrophobicContact CD2-CG2 4.03Å; L227-V233 HydrophobicContact CG-CG2 4.19Å; L227-L249 HydrophobicContact CD1-CB 4.21Å; L227-L249 HydrophobicContact CD1-CD1 3.52Å
228Q98.4Very high96.6Very high70 Ų7032.5 Ų32.533%0.32719%0.185SC..Hα-helixtrans-69-18176.2-80.8-178.1-121.100113K224 L226 G230 T253 L254 M259K224-Q228 VanDerWaalsContact CE-OE1 3.28Å; K224-Q228 WeakPolarHBondContact O-CB 3.24Å; K224-Q228 PolarHBondContact O-N 3.41Å; L226-Q228 PolarHBondContact O-N 3.4Å; Q228-G230 PolarHBondContact O-N 2.78Å; Q228-T253 PolarHBondContact NE2-OG1 3.49Å; Q228-T253 PolarHBondContact OE1-OG1 2.92Å; Q228-L254 PolarHBondContact NE2-O 3.17Å; Q228-M259 HydrophobicContact CB-CE 3.56Å; Q228-M259 HydrophobicContact CB-SD 3.84Å
229R98.2Very high96.1Very high19 Ų1936.6 Ų36.67%0.07220%0.2CC..THydrogen-bonded Turntrans-82.68166.3-65.8169.167.9-140.5-5.2112.4P163 N165 R172 W225 L226 L227 I231 M259P163-R229 PolarHBondContact O-NH1 3.16Å; P163-R229 PolarHBondContact O-NH2 3.18Å; N165-R229 PolarHBondContact OD1-NH2 2.82Å; R172-R229 PolarHBondContact NH2-O 3.35Å; W225-R229 VanDerWaalsContact CE2-CD 3.49Å; W225-R229 VanDerWaalsContact O-CG 3.28Å; W225-R229 WeakPolarHBondContact O-CG 3.49Å; W225-R229 PolarHBondContact O-N 3.05Å; W225-R229 VanDerWaalsContact O-N 3.17Å; L226-R229 CarbonylContact O-C 3.58Å; L226-R229 WeakPolarHBondContact O-CA 3.36Å; L226-R229 WeakPolarHBondContact O-CB 3.14Å; L226-R229 PolarHBondContact O-N 3.17Å; L227-R229 PolarHBondContact O-N 3.18Å; R229-I231 HydrophobicContact CB-CD1 3.91Å; R229-I231 HydrophobicContact CB-CG1 4.22Å; R229-I231 PolarHBondContact O-N 3.5Å; R229-M259 HydrophobicContact CG-CE 3.91Å
230G98Very high95.7Very high60 Ų6042.2 Ų42.262%0.61922%0.224SC*.THydrogen-bonded Turntrans66.726.9-17800000113.2L226 L227 Q228L226-G230 PolarHBondContact O-N 3.19Å; L227-G230 WeakPolarHBondContact O-CA 3.33Å; L227-G230 PolarHBondContact O-N 2.79Å; Q228-G230 PolarHBondContact O-N 2.78Å
231I98.7Very high95.4Very high3 Ų346.8 Ų46.82%0.01525%0.249CC..  trans-102.9125.9177.7-62.4164.1000108.6L168 F178 A180 L226 R229L168-I231 HydrophobicContact CD1-CD1 4.24Å; L168-I231 HydrophobicContact CD1-CG1 3.71Å; L168-I231 HydrophobicContact CD2-CD1 3.89Å; L168-I231 HydrophobicContact CD2-CG1 4.16Å; F178-I231 HydrophobicContact CD1-CG1 4.17Å; F178-I231 HydrophobicContact CD1-CG2 3.77Å; F178-I231 HydrophobicContact CE1-CG2 4.43Å; A180-I231 HydrophobicContact CB-CG2 3.58Å; L226-I231 HydrophobicContact CB-CB 4.33Å; L226-I231 HydrophobicContact CB-CG2 4.46Å; L226-I231 HydrophobicContact CD2-CD1 3.86Å; L226-I231 WeakPolarHBondContact O-CB 3.44Å; L226-I231 PolarHBondContact O-N 2.9Å; L226-I231 VanDerWaalsContact O-N 3.07Å; R229-I231 HydrophobicContact CB-CD1 3.91Å; R229-I231 HydrophobicContact CB-CG1 4.22Å; R229-I231 PolarHBondContact O-N 3.5Å
232A98.5Very high95.1Very high40 Ų4051.3 Ų51.333%0.33127%0.266SS..EExtended strand (participates in β ladder)trans-68.7143.8169.400000110.2F178 T179 A180F178-A232 PolarHBondContact O-N 3.05Å; T179-A232 CarbonylContact C-O 3.53Å; T179-A232 WeakPolarHBondContact CA-O 3.44Å; T179-A232 HydrophobicContact CG2-CB 4.48Å; A180-A232 PolarHBondContact N-O 2.93Å
233V98.1Very high94.8Very high26 Ų2652.2 Ų52.216%0.15827%0.271CS..EExtended strand (participates in β ladder)trans-121.5139.6-177.6-63.50000111.1A180 P183 L223 L226 L227 P235A180-V233 HydrophobicContact CB-CG1 4.44Å; P183-V233 HydrophobicContact CB-CB 4.35Å; P183-V233 HydrophobicContact CB-CG1 4.29Å; P183-V233 HydrophobicContact CG-CB 4.45Å; L223-V233 HydrophobicContact CD2-CB 3.89Å; L223-V233 HydrophobicContact CD2-CG1 4.21Å; L223-V233 HydrophobicContact CD2-CG2 3.88Å; L226-V233 HydrophobicContact CB-CG1 3.49Å; L226-V233 VanDerWaalsContact CB-CG1 3.49Å; L226-V233 HydrophobicContact CD1-CG1 3.71Å; L226-V233 HydrophobicContact CG-CG1 4.25Å; L227-V233 HydrophobicContact CD2-CG2 4.03Å; L227-V233 HydrophobicContact CG-CG2 4.19Å; V233-P235 VanDerWaalsContact C-CD 3.4Å; V233-P235 WeakPolarHBondContact O-CD 3.25Å
234I96.9Very high94.6Very high31 Ų3157 Ų5716%0.15929%0.289CS..  trans-122.864.6177.449166.8000111.3D17 Q155 T179 A180 R236D17-I234 HydrophobicContact CB-CB 4.31Å; D17-I234 HydrophobicContact CB-CD1 3.95Å; D17-I234 HydrophobicContact CB-CG2 3.97Å; Q155-I234 HydrophobicContact CG-CD1 4.48Å; T179-I234 HydrophobicContact CG2-CD1 4.06Å; T179-I234 HydrophobicContact CG2-CG1 3.94Å; T179-I234 HydrophobicContact CG2-CG2 4.03Å; A180-I234 WeakPolarHBondContact O-CG1 3.25Å; A180-I234 PolarHBondContact O-N 2.64Å; I234-R236 PolarHBondContact O-N 3.16Å
235P94.9Very high94.4Very high23 Ų2358.2 Ų58.215%0.14930%0.295CS..  trans-65.8126.6-179.428.3-34.4000111.5P183 L184 L223 V233 N246P183-P235 HydrophobicContact CG-CB 4.16Å; L184-P235 HydrophobicContact CD1-CB 4.21Å; L223-P235 HydrophobicContact CD1-CB 4.21Å; L223-P235 HydrophobicContact CD1-CG 4.02Å; L223-P235 HydrophobicContact CD2-CB 3.92Å; L223-P235 HydrophobicContact CD2-CG 3.96Å; V233-P235 VanDerWaalsContact C-CD 3.4Å; V233-P235 WeakPolarHBondContact O-CD 3.25Å; P235-N246 HydrophobicContact CB-CB 4.49Å; P235-N246 HydrophobicContact CG-CB 4.08Å
236R89.8Confident94.2Very high152 Ų15258.6 Ų58.657%0.57430%0.297SS*.  trans-88.2130.2175.4-178.4-174.1171-148.4-5.7111M1 I234M1-R236 PolarHBondContact O-NE 3.18Å; M1-R236 PolarHBondContact O-NH2 3.31Å; I234-R236 PolarHBondContact O-N 3.16Å
237S88.8Confident94.1Very high17 Ų1762.5 Ų62.512%0.11932%0.315CS..  trans-146151.6164.9178.70000110.4K239 R242S237-K239 PolarHBondContact OG-N 3.11Å; S237-K239 PolarHBondContact OG-O 3.39Å; S237-K239 VanDerWaalsContact OG-O 3.11Å; S237-R242 WeakPolarHBondContact OG-CB 3.42Å
238T84.4Confident93.9Very high84 Ų8463.5 Ų63.552%0.51532%0.317SS..SBendtrans-110.70.6167.458.50000112.2M3M3-T238 HydrophobicContact CB-CG2 4.29Å
239K88Confident93.9Very high122 Ų12260.8 Ų60.853%0.5331%0.305SS..SBendtrans-101.5120.7179.7-59.7-63.6-174.5178.90108.9S237 N241 R242 I243S237-K239 PolarHBondContact OG-N 3.11Å; S237-K239 PolarHBondContact OG-O 3.39Å; S237-K239 VanDerWaalsContact OG-O 3.11Å; K239-N241 VanDerWaalsContact C-N 3.34Å; K239-N241 WeakPolarHBondContact CB-OD1 3.31Å; K239-N241 PolarHBondContact O-N 2.76Å; K239-R242 HydrophobicContact CB-CB 4.37Å; K239-R242 HydrophobicContact CB-CG 4.36Å; K239-R242 PolarHBondContact O-N 2.89Å; K239-R242 VanDerWaalsContact O-N 3.1Å; K239-I243 WeakPolarHBondContact O-CG1 3.38Å; K239-I243 PolarHBondContact O-N 3.22Å
240E89Confident93.7Very high125 Ų12565.4 Ų65.458%0.58434%0.34SS*.Hα-helixtrans-55.5-46-173.9-173.9-177.9164.900112.7R242 I243 R244E240-R242 VanDerWaalsContact C-N 3.29Å; E240-R242 PolarHBondContact O-N 2.92Å; E240-I243 WeakPolarHBondContact O-CB 3.44Å; E240-I243 PolarHBondContact O-N 3.48Å; E240-I243 VanDerWaalsContact O-N 3.09Å; E240-R244 PolarHBondContact O-N 3.39Å; E240-R244 IonicContact OE1-NH2 2.77Å
241N91.9Very high93.6Very high108 Ų10867.7 Ų67.758%0.57834%0.338SS*.Hα-helixtrans-56.3-42.3177.965.8-32.4000112.4K239 R244 E245K239-N241 VanDerWaalsContact C-N 3.34Å; K239-N241 WeakPolarHBondContact CB-OD1 3.31Å; K239-N241 PolarHBondContact O-N 2.76Å; N241-R244 PolarHBondContact O-N 3.12Å; N241-E245 WeakPolarHBondContact O-CB 3.19Å; N241-E245 PolarHBondContact O-N 3.29Å
242R92Very high93.6Very high96 Ų9668.9 Ų68.936%0.36234%0.343SS..Hα-helixtrans-73.6-32.4176.9-67.8-179.5-174.8163.7-5.9113.2Y188 S237 K239 E240 R244 N246Y188-R242 VanDerWaalsContact CZ-NH1 3.34Å; Y188-R242 VanDerWaalsContact OH-CZ 3.24Å; Y188-R242 PolarHBondContact OH-NH1 3.47Å; Y188-R242 PolarHBondContact OH-NH2 3.38Å; S237-R242 WeakPolarHBondContact OG-CB 3.42Å; K239-R242 HydrophobicContact CB-CB 4.37Å; K239-R242 HydrophobicContact CB-CG 4.36Å; K239-R242 PolarHBondContact O-N 2.89Å; K239-R242 VanDerWaalsContact O-N 3.1Å; E240-R242 VanDerWaalsContact C-N 3.29Å; E240-R242 PolarHBondContact O-N 2.92Å; R242-R244 VanDerWaalsContact C-N 3.29Å; R242-N246 VanDerWaalsContact O-CB 3.23Å; R242-N246 WeakPolarHBondContact O-CB 3.15Å; R242-N246 PolarHBondContact O-N 2.66Å; R242-N246 PolarHBondContact O-ND2 2.73Å
243I92.2Very high93.6Very high19 Ų1971.3 Ų71.310%0.09735%0.354CS..Hα-helixtrans-61.9-44.8173.2-65.4168.6000108.7I11 Y13 K239 E240 F247I11-I243 HydrophobicContact CD1-CB 4.25Å; I11-I243 HydrophobicContact CD1-CG2 3.67Å; Y13-I243 HydrophobicContact CD2-CG2 4.13Å; Y13-I243 HydrophobicContact CE2-CG2 3.64Å; Y13-I243 WeakPolarHBondContact CE2-O 3.2Å; Y13-I243 PolarHBondContact OH-O 2.79Å; K239-I243 WeakPolarHBondContact O-CG1 3.38Å; K239-I243 PolarHBondContact O-N 3.22Å; E240-I243 WeakPolarHBondContact O-CB 3.44Å; E240-I243 PolarHBondContact O-N 3.48Å; E240-I243 VanDerWaalsContact O-N 3.09Å; I243-F247 PolarHBondContact O-N 3.35Å
244R93.9Very high93.6Very high100 Ų10070.2 Ų70.238%0.37735%0.347SS..Hα-helixtrans-63.8-50.8175.9-174.5178-57.5-75.6-2.8112.3I11 E240 N241 R242 N246 F247 E248I11-R244 HydrophobicContact CD1-CB 4.22Å; E240-R244 PolarHBondContact O-N 3.39Å; E240-R244 IonicContact OE1-NH2 2.77Å; N241-R244 PolarHBondContact O-N 3.12Å; R242-R244 VanDerWaalsContact C-N 3.29Å; R244-N246 VanDerWaalsContact C-N 3.3Å; R244-N246 PolarHBondContact O-N 3.39Å; R244-F247 WeakPolarHBondContact O-CA 3.48Å; R244-F247 WeakPolarHBondContact O-CB 3.42Å; R244-F247 PolarHBondContact O-N 3.28Å; R244-E248 VanDerWaalsContact CG-OE1 3.28Å; R244-E248 WeakPolarHBondContact CG-OE1 3.45Å; R244-E248 PolarHBondContact O-N 2.91Å
245E94.8Very high93.7Very high55 Ų5572.1 Ų72.126%0.25736%0.358SS..Hα-helixtrans-55.4-43.6178-176.2-167.6134.800112.4S217 Q220 N241 F247 E248S217-E245 WeakPolarHBondContact CB-OE1 3.49Å; S217-E245 PolarHBondContact OG-OE1 2.96Å; Q220-E245 HydrophobicContact CG-CG 4.15Å; Q220-E245 WeakPolarHBondContact CG-O 3.26Å; Q220-E245 PolarHBondContact NE2-O 3.27Å; N241-E245 WeakPolarHBondContact O-CB 3.19Å; N241-E245 PolarHBondContact O-N 3.29Å; E245-F247 PolarHBondContact O-N 3.49Å; E245-E248 PolarHBondContact O-N 3.35Å
246N95.5Very high93.9Very high10 Ų1078 Ų785%0.05339%0.388CS..THydrogen-bonded Turntrans-68.5-14.6178-70.7-18.5000113.6Y13 L223 P235 R242 R244 L249Y13-N246 VanDerWaalsContact OH-C 3.27Å; Y13-N246 WeakPolarHBondContact OH-CB 3.31Å; Y13-N246 PolarHBondContact OH-O 3.31Å; L223-N246 HydrophobicContact CD1-CB 3.81Å; P235-N246 HydrophobicContact CB-CB 4.49Å; P235-N246 HydrophobicContact CG-CB 4.08Å; R242-N246 VanDerWaalsContact O-CB 3.23Å; R242-N246 WeakPolarHBondContact O-CB 3.15Å; R242-N246 PolarHBondContact O-N 2.66Å; R242-N246 PolarHBondContact O-ND2 2.73Å; R244-N246 VanDerWaalsContact C-N 3.3Å; R244-N246 PolarHBondContact O-N 3.39Å; N246-L249 WeakPolarHBondContact O-CD1 3.28Å
247F95.4Very high94.3Very high83 Ų8374 Ų7436%0.36439%0.388SS..THydrogen-bonded Turntrans-91.1-31.6177-169-101.7000112.1I11 G12 Y13 I243 R244 E245 L249I11-F247 HydrophobicContact CG2-CB 3.69Å; I11-F247 HydrophobicContact CG2-CD1 3.82Å; I11-F247 HydrophobicContact CG2-CD2 4.4Å; I11-F247 HydrophobicContact CG2-CG 3.71Å; I11-F247 WeakPolarHBondContact O-CD1 3.22Å; I11-F247 WeakPolarHBondContact O-CE1 3.42Å; G12-F247 VanDerWaalsContact CA-CZ 3.47Å; G12-F247 WeakPolarHBondContact O-CE2 3.3Å; G12-F247 WeakPolarHBondContact O-CZ 3.3Å; Y13-F247 HydrophobicContact CD1-CD2 4Å; Y13-F247 HydrophobicContact CD1-CE2 4.42Å; Y13-F247 HydrophobicContact CD2-CB 4.42Å; Y13-F247 AromaticContact CD2-CD2 3.67Å; Y13-F247 HydrophobicContact CD2-CD2 3.67Å; Y13-F247 HydrophobicContact CD2-CE2 4.33Å; Y13-F247 HydrophobicContact CD2-CG 4.28Å; Y13-F247 AromaticContact CE1-CD2 3.88Å; Y13-F247 HydrophobicContact CE1-CD2 3.88Å; Y13-F247 HydrophobicContact CE2-CB 3.61Å; Y13-F247 AromaticContact CE2-CD2 3.57Å; Y13-F247 HydrophobicContact CE2-CD2 3.57Å; Y13-F247 AromaticContact CE2-CG 3.93Å; Y13-F247 HydrophobicContact CE2-CG 3.93Å; Y13-F247 AromaticContact CG-CD2 3.89Å; Y13-F247 HydrophobicContact CG-CD2 3.89Å; Y13-F247 HydrophobicContact CG-CE2 4.24Å; Y13-F247 AromaticContact CZ-CD2 3.67Å; Y13-F247 PolarHBondContact OH-N 2.79Å; I243-F247 PolarHBondContact O-N 3.35Å; R244-F247 WeakPolarHBondContact O-CA 3.48Å; R244-F247 WeakPolarHBondContact O-CB 3.42Å; R244-F247 PolarHBondContact O-N 3.28Å; E245-F247 PolarHBondContact O-N 3.49Å; F247-L249 PolarHBondContact O-N 3.41Å
248E95.6Very high94.8Very high90 Ų9073.7 Ų73.742%0.42138%0.384SS..  trans-75.670.2-177.3-69.1169.6177.300111.3Q220 R244 E245Q220-E248 PolarHBondContact NE2-O 3.44Å; R244-E248 VanDerWaalsContact CG-OE1 3.28Å; R244-E248 WeakPolarHBondContact CG-OE1 3.45Å; R244-E248 PolarHBondContact O-N 2.91Å; E245-E248 PolarHBondContact O-N 3.35Å
249L97.3Very high95.5Very high14 Ų1471.1 Ų71.17%0.07337%0.367CS..  trans-116.9-2.5-176.8-58.4176000113.4Q220 L223 K224 L227 N246 F247 F252Q220-L249 HydrophobicContact CB-CD2 3.83Å; Q220-L249 HydrophobicContact CG-CD2 3.87Å; L223-L249 HydrophobicContact CB-CD1 3.65Å; L223-L249 HydrophobicContact CB-CD2 4.13Å; L223-L249 HydrophobicContact CD1-CD1 4.22Å; K224-L249 PolarHBondContact NZ-O 2.8Å; L227-L249 HydrophobicContact CD1-CB 4.21Å; L227-L249 HydrophobicContact CD1-CD1 3.52Å; N246-L249 WeakPolarHBondContact O-CD1 3.28Å; F247-L249 PolarHBondContact O-N 3.41Å; L249-F252 HydrophobicContact CD2-CE1 4.23Å; L249-F252 HydrophobicContact CD2-CZ 4.39Å
250S95Very high96Very high115 Ų11567.3 Ų67.380%0.80436%0.359SS*.SBendtrans-86.8-19.4-172.853.80000114.2
251D95.8Very high96.4Very high109 Ų10963.3 Ų63.358%0.58335%0.347SS*.SBendtrans-94.16.2-170.170.5-29.3000114.3K216K216-D251 IonicContact NZ-OD1 2.96Å; K216-D251 PolarHBondContact NZ-OD1 3.4Å; K216-D251 IonicContact NZ-OD2 2.79Å; K216-D251 PolarHBondContact NZ-OD2 3.01Å
252F98.2Very high96.7Very high27 Ų2758.2 Ų58.212%0.11832%0.319CS..  trans-146.2169174.274.9-77000111.8L214 K216 Q220 K224 L249 L254L214-F252 HydrophobicContact CD1-CD2 4.07Å; L214-F252 HydrophobicContact CD1-CE2 4.31Å; K216-F252 HydrophobicContact CD-CD1 3.77Å; K216-F252 HydrophobicContact CD-CE1 3.87Å; K216-F252 HydrophobicContact CD-CG 4.26Å; K216-F252 HydrophobicContact CD-CZ 4.44Å; K216-F252 HydrophobicContact CG-CD1 4.02Å; K216-F252 HydrophobicContact CG-CD2 4.19Å; K216-F252 HydrophobicContact CG-CE1 4.06Å; K216-F252 HydrophobicContact CG-CE2 4.23Å; K216-F252 HydrophobicContact CG-CG 4.07Å; K216-F252 HydrophobicContact CG-CZ 4.17Å; Q220-F252 HydrophobicContact CB-CE1 4.13Å; Q220-F252 HydrophobicContact CB-CZ 3.9Å; K224-F252 HydrophobicContact CB-CE2 3.76Å; K224-F252 HydrophobicContact CB-CZ 3.58Å; K224-F252 HydrophobicContact CD-CE2 4.49Å; K224-F252 HydrophobicContact CD-CZ 4.39Å; K224-F252 WeakPolarHBondContact CE-O 3.47Å; K224-F252 HydrophobicContact CG-CD2 4.3Å; K224-F252 HydrophobicContact CG-CE2 3.65Å; K224-F252 HydrophobicContact CG-CZ 3.82Å; K224-F252 PolarHBondContact NZ-O 3.37Å; L249-F252 HydrophobicContact CD2-CE1 4.23Å; L249-F252 HydrophobicContact CD2-CZ 4.39Å; F252-L254 HydrophobicContact CE2-CD2 4.29Å
253T98.4Very high97Very high91 Ų9155.6 Ų55.656%0.55832%0.316SS*.  trans-136.2150.4170.1-166.40000109.4Q228Q228-T253 PolarHBondContact NE2-OG1 3.49Å; Q228-T253 PolarHBondContact OE1-OG1 2.92Å
254L98.7Very high97.2Very high3 Ų360.7 Ų60.72%0.01634%0.343CS..  trans-83.1131.5164.5-58.5173.8000107.6I210 L214 V221 K224 W225 Q228 F252 D258 M259 L262I210-L254 HydrophobicContact CG2-CD2 3.77Å; L214-L254 HydrophobicContact CD1-CD2 3.6Å; V221-L254 HydrophobicContact CG1-CD2 4.25Å; K224-L254 HydrophobicContact CB-CD1 4.23Å; K224-L254 HydrophobicContact CB-CG 4.4Å; K224-L254 HydrophobicContact CG-CD1 4.2Å; K224-L254 HydrophobicContact CG-CG 3.99Å; W225-L254 HydrophobicContact CB-CD1 3.63Å; Q228-L254 PolarHBondContact NE2-O 3.17Å; F252-L254 HydrophobicContact CE2-CD2 4.29Å; L254-D258 HydrophobicContact CB-CB 3.98Å; L254-D258 HydrophobicContact CD2-CB 4.24Å; L254-M259 HydrophobicContact CB-CG 3.87Å; L254-M259 HydrophobicContact CB-SD 3.74Å; L254-M259 HydrophobicContact CD1-SD 3.71Å; L254-M259 HydrophobicContact CG-SD 4.37Å; L254-L262 HydrophobicContact CD1-CD1 3.83Å
255D98.6Very high97.3Very high71 Ų7156.5 Ų56.538%0.3833%0.329SS..  trans-75.6173.1174.265.139.7000111.3K213 A257 D258 M259K213-D255 IonicContact NZ-OD1 3.81Å; K213-D255 IonicContact NZ-OD2 3.47Å; K213-D255 PolarHBondContact NZ-OD2 3.45Å; D255-A257 PolarHBondContact O-N 3.42Å; D255-A257 WeakPolarHBondContact OD1-CA 3.46Å; D255-A257 WeakPolarHBondContact OD1-CB 3.25Å; D255-A257 PolarHBondContact OD1-N 3.13Å; D255-D258 PolarHBondContact O-N 3.15Å; D255-D258 PolarHBondContact OD1-N 3.48Å; D255-M259 WeakPolarHBondContact O-CB 3.41Å; D255-M259 VanDerWaalsContact O-CG 3.28Å; D255-M259 WeakPolarHBondContact O-CG 3.44Å; D255-M259 PolarHBondContact O-N 2.85Å
256D98.6Very high97.2Very high147 Ų14759 Ų5979%0.78635%0.352SS*.Hα-helixtrans-60.5-32.8-178.2-70.3-21.6000112.4A260D256-A260 VanDerWaalsContact O-CB 3.24Å; D256-A260 WeakPolarHBondContact O-CB 3.41Å; D256-A260 PolarHBondContact O-N 2.91Å
257A98.6Very high97Very high68 Ų6860.4 Ų60.456%0.56236%0.361SS*.Hα-helixtrans-71.6-42178.700000111.3D255 A260 A261D255-A257 PolarHBondContact O-N 3.42Å; D255-A257 WeakPolarHBondContact OD1-CA 3.46Å; D255-A257 WeakPolarHBondContact OD1-CB 3.25Å; D255-A257 PolarHBondContact OD1-N 3.13Å; A257-A260 PolarHBondContact O-N 3.42Å; A257-A261 VanDerWaalsContact O-CB 3.28Å; A257-A261 WeakPolarHBondContact O-CB 3.48Å; A257-A261 PolarHBondContact O-N 3.04Å
258D98.7Very high96.8Very high10 Ų1062 Ų625%0.05337%0.365CS..Hα-helixtrans-62.9-46.8174.2-68.3-24.8000111.3I210 K213 L254 D255 A260 A261 L262I210-D258 HydrophobicContact CD1-CB 4.02Å; I210-D258 HydrophobicContact CG1-CB 4.45Å; I210-D258 HydrophobicContact CG2-CB 4.3Å; K213-D258 WeakPolarHBondContact CE-OD1 3.24Å; K213-D258 WeakPolarHBondContact CE-OD2 2.97Å; K213-D258 IonicContact NZ-OD1 2.63Å; K213-D258 PolarHBondContact NZ-OD1 2.94Å; K213-D258 IonicContact NZ-OD2 3.65Å; K213-D258 PolarHBondContact NZ-OD2 3.07Å; L254-D258 HydrophobicContact CB-CB 3.98Å; L254-D258 HydrophobicContact CD2-CB 4.24Å; D255-D258 PolarHBondContact O-N 3.15Å; D255-D258 PolarHBondContact OD1-N 3.48Å; D258-A260 VanDerWaalsContact C-N 3.31Å; D258-A260 PolarHBondContact O-N 3.28Å; D258-A261 PolarHBondContact O-N 3.45Å; D258-L262 WeakPolarHBondContact O-CG 3.16Å; D258-L262 PolarHBondContact O-N 2.98Å
259M98.6Very high96.5Very high30 Ų3060.6 Ų60.615%0.14836%0.356CS..Hα-helixtrans-60.3-42.4177.6-71.4-64.6-68.500111.2Q228 R229 L254 D255 S263Q228-M259 HydrophobicContact CB-CE 3.56Å; Q228-M259 HydrophobicContact CB-SD 3.84Å; R229-M259 HydrophobicContact CG-CE 3.91Å; L254-M259 HydrophobicContact CB-CG 3.87Å; L254-M259 HydrophobicContact CB-SD 3.74Å; L254-M259 HydrophobicContact CD1-SD 3.71Å; L254-M259 HydrophobicContact CG-SD 4.37Å; D255-M259 WeakPolarHBondContact O-CB 3.41Å; D255-M259 VanDerWaalsContact O-CG 3.28Å; D255-M259 WeakPolarHBondContact O-CG 3.44Å; D255-M259 PolarHBondContact O-N 2.85Å; M259-S263 WeakPolarHBondContact O-CB 3.22Å; M259-S263 PolarHBondContact O-N 2.83Å; M259-S263 VanDerWaalsContact O-N 3.1Å; M259-S263 PolarHBondContact O-OG 3.4Å
260A98.5Very high96.2Very high43 Ų4361 Ų6136%0.35536%0.357SS..Hα-helixtrans-66.5-44.9175.300000111.8D256 A257 D258 L262 S263 N264D256-A260 VanDerWaalsContact O-CB 3.24Å; D256-A260 WeakPolarHBondContact O-CB 3.41Å; D256-A260 PolarHBondContact O-N 2.91Å; A257-A260 PolarHBondContact O-N 3.42Å; D258-A260 VanDerWaalsContact C-N 3.31Å; D258-A260 PolarHBondContact O-N 3.28Å; A260-L262 PolarHBondContact O-N 3.39Å; A260-S263 PolarHBondContact O-N 2.98Å; A260-N264 VanDerWaalsContact O-CB 3.27Å; A260-N264 WeakPolarHBondContact O-CB 3.21Å; A260-N264 VanDerWaalsContact O-CG 3.25Å; A260-N264 PolarHBondContact O-N 3.39Å; A260-N264 PolarHBondContact O-ND2 3.04Å
261A98.5Very high95.8Very high40 Ų4056.2 Ų56.233%0.33132%0.322SS..Hα-helixtrans-59.8-46.4179.800000111.9T206 I210 A257 D258 N264 V265T206-A261 HydrophobicContact CG2-CB 3.81Å; I210-A261 HydrophobicContact CD1-CB 4.4Å; A257-A261 VanDerWaalsContact O-CB 3.28Å; A257-A261 WeakPolarHBondContact O-CB 3.48Å; A257-A261 PolarHBondContact O-N 3.04Å; D258-A261 PolarHBondContact O-N 3.45Å; A261-N264 PolarHBondContact O-N 2.89Å; A261-V265 PolarHBondContact O-N 3.35Å
262L98.4Very high95.5Very high1 Ų154.1 Ų54.11%0.00531%0.308CS..Hα-helixtrans-65.5-39.4176.9-68.3168.3000112.1L160 T206 V207 I210 V221 W225 L254 D258 A260 N264L160-L262 HydrophobicContact CD1-CB 4Å; L160-L262 HydrophobicContact CD1-CD2 3.85Å; L160-L262 VanDerWaalsContact CD1-O 3.28Å; L160-L262 WeakPolarHBondContact CD1-O 3.5Å; T206-L262 HydrophobicContact CG2-CD2 4.13Å; V207-L262 HydrophobicContact CG2-CD2 3.61Å; I210-L262 HydrophobicContact CD1-CD1 4.01Å; I210-L262 HydrophobicContact CD1-CD2 3.92Å; I210-L262 HydrophobicContact CD1-CG 3.65Å; V221-L262 HydrophobicContact CG1-CD1 3.86Å; V221-L262 HydrophobicContact CG1-CD2 4.33Å; W225-L262 HydrophobicContact CB-CD1 3.76Å; W225-L262 HydrophobicContact CD2-CB 4.33Å; W225-L262 HydrophobicContact CG-CB 4.05Å; W225-L262 HydrophobicContact CG-CD1 3.82Å; L254-L262 HydrophobicContact CD1-CD1 3.83Å; D258-L262 WeakPolarHBondContact O-CG 3.16Å; D258-L262 PolarHBondContact O-N 2.98Å; A260-L262 PolarHBondContact O-N 3.39Å; L262-N264 VanDerWaalsContact C-N 3.27Å; L262-N264 PolarHBondContact O-N 3.43Å
263S97.1Very high95.1Very high41 Ų4155.7 Ų55.729%0.28732%0.318SS..Hα-helixtrans-69.2-26.9178.6-55.60000112.7W225 M259 A260 R268W225-S263 PolarHBondContact NE1-OG 2.64Å; M259-S263 WeakPolarHBondContact O-CB 3.22Å; M259-S263 PolarHBondContact O-N 2.83Å; M259-S263 VanDerWaalsContact O-N 3.1Å; M259-S263 PolarHBondContact O-OG 3.4Å; A260-S263 PolarHBondContact O-N 2.98Å; S263-R268 PolarHBondContact O-NH2 3.27Å; S263-R268 VanDerWaalsContact O-NH2 3.16Å
264N96.7Very high94.8Very high126 Ų12652.6 Ų52.667%0.67430%0.296SS*.THydrogen-bonded Turntrans-98.94.4-176.3-69-26.7000114.4A260 A261 L262 S266A260-N264 VanDerWaalsContact O-CB 3.27Å; A260-N264 WeakPolarHBondContact O-CB 3.21Å; A260-N264 VanDerWaalsContact O-CG 3.25Å; A260-N264 PolarHBondContact O-N 3.39Å; A260-N264 PolarHBondContact O-ND2 3.04Å; A261-N264 PolarHBondContact O-N 2.89Å; L262-N264 VanDerWaalsContact C-N 3.27Å; L262-N264 PolarHBondContact O-N 3.43Å; N264-S266 PolarHBondContact O-N 2.9Å
265V95.4Very high94.4Very high12 Ų1256.7 Ų56.77%0.07332%0.321CS..  trans-51.3136.1169.9171.50000109.1L160 Y161 T206 A261 V267 R268L160-V265 HydrophobicContact CD1-CG2 4.17Å; L160-V265 HydrophobicContact CD2-CG2 4.32Å; L160-V265 HydrophobicContact CG-CG2 4.39Å; Y161-V265 HydrophobicContact CD1-CG1 4.18Å; Y161-V265 HydrophobicContact CE1-CG1 3.77Å; T206-V265 HydrophobicContact CG2-CG2 4.25Å; A261-V265 PolarHBondContact O-N 3.35Å; V265-V267 HydrophobicContact CG1-CB 4.32Å; V265-R268 PolarHBondContact O-NH1 3.37Å; V265-R268 PolarHBondContact O-NH2 3.17Å
266S92.5Very high94Very high108 Ų10857.2 Ų57.276%0.75532%0.318SS*.SBendtrans-78-26.9-171.355.90000113.9N264 R268N264-S266 PolarHBondContact O-N 2.9Å; S266-R268 PolarHBondContact O-N 3.15Å
267V91.7Very high93.8Very high40 Ų4050.3 Ų50.324%0.24228%0.281CS..  trans-65.6125.4-177.6-179.70000110.3Y161 C199 V265Y161-V267 HydrophobicContact CD1-CB 3.57Å; Y161-V267 HydrophobicContact CD1-CG1 3.68Å; Y161-V267 HydrophobicContact CD2-CB 4.49Å; Y161-V267 HydrophobicContact CD2-CG1 3.73Å; Y161-V267 HydrophobicContact CE1-CB 3.64Å; Y161-V267 HydrophobicContact CE1-CG1 3.94Å; Y161-V267 HydrophobicContact CE1-CG2 4.2Å; Y161-V267 HydrophobicContact CE2-CG1 3.98Å; Y161-V267 HydrophobicContact CG-CB 4.03Å; Y161-V267 HydrophobicContact CG-CG1 3.57Å; C199-V267 VanDerWaalsContact SG-CG1 3.5Å; V265-V267 HydrophobicContact CG1-CB 4.32Å
268R91.9Very high93.5Very high116 Ų11650.3 Ų50.344%0.43827%0.271SS..  trans-125.1115172.6-64.5-68.5174.6-92.7-4.4109.5Y161 S263 V265 S266Y161-R268 CarbonylContact O-C 3.6Å; Y161-R268 VanDerWaalsContact O-CA 3.24Å; Y161-R268 WeakPolarHBondContact O-CA 3.35Å; S263-R268 PolarHBondContact O-NH2 3.27Å; S263-R268 VanDerWaalsContact O-NH2 3.16Å; V265-R268 PolarHBondContact O-NH1 3.37Å; V265-R268 PolarHBondContact O-NH2 3.17Å; S266-R268 PolarHBondContact O-N 3.15Å
269R89.4Confident93Very high60 Ų6055.9 Ų55.923%0.22630%0.301CS..  trans-154124.4-174.9-175.2171.5-175.9-169.5-3.9111.6H159 Y161 N195 D196 L271H159-R269 PolarHBondContact CE1-O 2.79Å; Y161-R269 PolarHBondContact O-N 3.14Å; N195-R269 PolarHBondContact O-NH1 2.75Å; D196-R269 IonicContact OD1-CZ 3.48Å; D196-R269 IonicContact OD1-NH1 3.01Å; D196-R269 IonicContact OD1-NH2 2.68Å; D196-R269 PolarHBondContact OD1-NH2 2.82Å; R269-L271 HydrophobicContact CG-CD2 4.45Å
270Q89.8Confident92.9Very high22 Ų2254.6 Ų54.610%0.10330%0.295CS..  trans-84142.3164.7-167.8178.411.600110E157 W162 F272 L273 N285E157-Q270 VanDerWaalsContact OE1-CA 3.31Å; E157-Q270 WeakPolarHBondContact OE1-CA 3.32Å; E157-Q270 WeakPolarHBondContact OE2-CG 3.47Å; W162-Q270 HydrophobicContact CD2-CB 3.86Å; W162-Q270 HydrophobicContact CD2-CG 4.36Å; W162-Q270 HydrophobicContact CE3-CB 4.05Å; W162-Q270 HydrophobicContact CG-CB 4.38Å; W162-Q270 HydrophobicContact CH2-CB 4.27Å; W162-Q270 HydrophobicContact CZ2-CB 4.1Å; W162-Q270 HydrophobicContact CZ2-CG 4.39Å; W162-Q270 HydrophobicContact CZ3-CB 4.25Å; Q270-F272 PolarHBondContact NE2-O 3.18Å; Q270-L273 HydrophobicContact CB-CD2 4.05Å; Q270-L273 HydrophobicContact CG-CD2 4.13Å; Q270-N285 PolarHBondContact NE2-ND2 3.48Å; Q270-N285 PolarHBondContact NE2-OD1 3.31Å; Q270-N285 PolarHBondContact OE1-OD1 2.97Å
271L88.4Confident92.7Very high15 Ų1556.2 Ų56.28%0.07930%0.301CS..SBendtrans-103.5-36.3-178.5-60.3-180000112.2E157 H159 G185 A186 R269E157-L271 PolarHBondContact OE1-N 3.45Å; E157-L271 PolarHBondContact OE2-N 2.83Å; H159-L271 VanDerWaalsContact NE2-CD1 3.33Å; H159-L271 WeakPolarHBondContact NE2-CD1 3.31Å; H159-L271 WeakPolarHBondContact NE2-CG 3.47Å; G185-L271 VanDerWaalsContact C-CD1 3.47Å; G185-L271 WeakPolarHBondContact O-CD1 3.21Å; A186-L271 HydrophobicContact CB-CD1 4.14Å; R269-L271 HydrophobicContact CG-CD2 4.45Å
272F89.5Confident92.5Very high65 Ų6556 Ų5629%0.28530%0.295SS..  trans-10287.5-175.8-61.1-90.9000110.2E157 Y181 A186 Q270 Y274E157-F272 HydrophobicContact CG-CD2 4Å; E157-F272 WeakPolarHBondContact OE2-CB 3.42Å; E157-F272 WeakPolarHBondContact OE2-CD2 3.48Å; E157-F272 PolarHBondContact OE2-N 3.26Å; Y181-F272 HydrophobicContact CD2-CD2 4.33Å; Y181-F272 HydrophobicContact CD2-CE2 4.11Å; Y181-F272 HydrophobicContact CE2-CB 4.48Å; Y181-F272 AromaticContact CE2-CD2 3.53Å; Y181-F272 HydrophobicContact CE2-CD2 3.53Å; Y181-F272 AromaticContact CE2-CE2 3.76Å; Y181-F272 HydrophobicContact CE2-CE2 3.76Å; Y181-F272 AromaticContact CE2-CG 3.95Å; Y181-F272 HydrophobicContact CE2-CG 3.95Å; Y181-F272 HydrophobicContact CE2-CZ 4.38Å; A186-F272 HydrophobicContact CB-CE2 3.92Å; A186-F272 HydrophobicContact CB-CZ 3.69Å; Q270-F272 PolarHBondContact NE2-O 3.18Å; F272-Y274 WeakPolarHBondContact O-CE2 3.3Å
273L90Very high92.4Very high60 Ų6056 Ų5631%0.31430%0.295SS..  trans-86.9-10-173.7-60.6179.4000114.6Q270 T275 H283Q270-L273 HydrophobicContact CB-CD2 4.05Å; Q270-L273 HydrophobicContact CG-CD2 4.13Å; L273-T275 VanDerWaalsContact C-N 3.33Å; L273-T275 HydrophobicContact CB-CG2 4.12Å; L273-T275 PolarHBondContact O-N 2.91Å; L273-H283 PolarHBondContact O-CE1 3.49Å; L273-H283 PolarHBondContact O-NE2 3.16Å; L273-H283 VanDerWaalsContact O-NE2 3.15Å
274Y90.4Very high92.2Very high27 Ų2754.6 Ų54.611%0.10629%0.285CS..  trans5245.7-176.6-47.7-69.8000114.1M87 N134 Y181 F272 W276 A277 H283 P284M87-Y274 HydrophobicContact CE-CG 4.21Å; N134-Y274 PolarHBondContact ND2-OH 3.44Å; N134-Y274 PolarHBondContact OD1-OH 3.41Å; Y181-Y274 PolarHBondContact OH-OH 3.28Å; F272-Y274 WeakPolarHBondContact O-CE2 3.3Å; Y274-W276 HydrophobicContact CD1-CH2 4.17Å; Y274-W276 AromaticContact CD1-CZ2 3.51Å; Y274-W276 HydrophobicContact CD1-CZ2 3.51Å; Y274-W276 HydrophobicContact CE1-CZ2 4.3Å; Y274-W276 HydrophobicContact CG-CZ2 4.36Å; Y274-W276 PolarHBondContact O-N 2.99Å; Y274-A277 PolarHBondContact O-N 3.11Å; Y274-H283 WeakPolarHBondContact CB-NE2 3.21Å; Y274-H283 PolarHBondContact O-NE2 2.81Å; Y274-P284 HydrophobicContact CD2-CG 4.03Å; Y274-P284 HydrophobicContact CE2-CG 4.02Å
275T90.8Very high91.7Very high89 Ų8949.5 Ų49.555%0.54626%0.257SS..G310 helixtrans-57.9-15.1-178.555.50000114.7Q103 L273 A277 L278Q103-T275 PolarHBondContact NE2-O 2.78Å; L273-T275 VanDerWaalsContact C-N 3.33Å; L273-T275 HydrophobicContact CB-CG2 4.12Å; L273-T275 PolarHBondContact O-N 2.91Å; T275-A277 VanDerWaalsContact C-N 3.31Å; T275-L278 WeakPolarHBondContact O-CG 3.48Å
276W90.9Very high90.3Very high82 Ų8252 Ų5231%0.31127%0.273SS..G310 helixtrans-82.5-1.5173.848.9-101.8000113.8M87 M89 Q103 V104 Y274M87-W276 HydrophobicContact CE-CH2 3.99Å; M87-W276 HydrophobicContact CE-CZ3 4.23Å; M89-W276 HydrophobicContact CE-CH2 4.02Å; M89-W276 HydrophobicContact CE-CZ3 3.96Å; M89-W276 HydrophobicContact SD-CE3 4.42Å; M89-W276 HydrophobicContact SD-CH2 4.09Å; M89-W276 HydrophobicContact SD-CZ3 3.47Å; M89-W276 WeakPolarHBondContact SD-CZ3 3.43Å; Q103-W276 CarbonylContact C-O 3.51Å; Q103-W276 WeakPolarHBondContact CA-O 3.47Å; V104-W276 HydrophobicContact CB-CE3 4.49Å; V104-W276 HydrophobicContact CG1-CE3 3.5Å; V104-W276 VanDerWaalsContact CG1-CE3 3.5Å; V104-W276 HydrophobicContact CG1-CZ3 3.96Å; V104-W276 HydrophobicContact CG2-CE3 4.2Å; V104-W276 HydrophobicContact CG2-CZ3 4.38Å; V104-W276 PolarHBondContact N-O 2.91Å; Y274-W276 HydrophobicContact CD1-CH2 4.17Å; Y274-W276 AromaticContact CD1-CZ2 3.51Å; Y274-W276 HydrophobicContact CD1-CZ2 3.51Å; Y274-W276 HydrophobicContact CE1-CZ2 4.3Å; Y274-W276 HydrophobicContact CG-CZ2 4.36Å; Y274-W276 PolarHBondContact O-N 2.99Å
277A93.6Very high88.3Confident1 Ų152.4 Ų52.41%0.00827%0.271CS..G310 helixtrans-135.830.2179.700000113M87 V104 Y274 T275 N279 H280 H283M87-A277 HydrophobicContact CE-CB 4.23Å; M87-A277 HydrophobicContact SD-CB 3.61Å; V104-A277 HydrophobicContact CG2-CB 3.67Å; Y274-A277 PolarHBondContact O-N 3.11Å; T275-A277 VanDerWaalsContact C-N 3.31Å; A277-N279 PolarHBondContact O-N 2.91Å; A277-N279 VanDerWaalsContact O-N 3.16Å; A277-H280 HydrophobicContact CB-CB 4.17Å; A277-H280 VanDerWaalsContact O-CB 3.29Å; A277-H280 WeakPolarHBondContact O-CB 3.38Å; A277-H280 PolarHBondContact O-N 2.88Å; A277-H283 PolarHBondContact O-CD2 3.26Å
278L91.9Very high86Confident69 Ų6954 Ų5436%0.36128%0.278SS..THydrogen-bonded Turntrans-59-31.9-177.1-67.4171.8000112.4T275 H280T275-L278 WeakPolarHBondContact O-CG 3.48Å; L278-H280 VanDerWaalsContact C-N 3.3Å; L278-H280 PolarHBondContact O-N 2.8Å
279N90.1Very high83.4Confident126 Ų12651.2 Ų51.267%0.67427%0.274SS*.THydrogen-bonded Turntrans-85.82.3-179.8-61.8-26.4000113.7A277A277-N279 PolarHBondContact O-N 2.91Å; A277-N279 VanDerWaalsContact O-N 3.16Å
280H95Very high80.6Confident3 Ų356.2 Ų56.21%0.01430%0.299CS..  trans-77.9127.4-179.6-166.8-64.7000110.5M87 G88 V106 A277 L278 D282 H283M87-H280 VanDerWaalsContact CA-CE1 3.48Å; M87-H280 WeakPolarHBondContact CA-CE1 3.31Å; M87-H280 WeakPolarHBondContact CA-NE2 3.41Å; M87-H280 HydrophobicContact CG-CB 4.22Å; M87-H280 HydrophobicContact SD-CB 3.98Å; G88-H280 PolarHBondContact N-NE2 3.36Å; G88-H280 PolarHBondContact O-CD2 3.01Å; G88-H280 PolarHBondContact O-NE2 2.98Å; V106-H280 HydrophobicContact CG2-CB 4.2Å; A277-H280 HydrophobicContact CB-CB 4.17Å; A277-H280 VanDerWaalsContact O-CB 3.29Å; A277-H280 WeakPolarHBondContact O-CB 3.38Å; A277-H280 PolarHBondContact O-N 2.88Å; L278-H280 VanDerWaalsContact C-N 3.3Å; L278-H280 PolarHBondContact O-N 2.8Å; H280-D282 VanDerWaalsContact C-N 3.27Å; H280-D282 IonicContact CE1-OD2 3.31Å; H280-D282 PolarHBondContact CE1-OD2 3.2Å; H280-D282 PolarHBondContact ND1-N 2.68Å; H280-D282 PolarHBondContact O-N 2.93Å; H280-H283 HydrophobicContact CB-CB 4.42Å; H280-H283 WeakPolarHBondContact O-CB 3.45Å; H280-H283 PolarHBondContact O-N 2.89Å
281P94.3Very high77.9Confident77 Ų7764.1 Ų64.150%0.533%0.33SS..THydrogen-bonded Turntrans-60.2-36.4-177.823-33.6000113V106 V108 H283V106-P281 HydrophobicContact CG1-CG 4.46Å; V108-P281 HydrophobicContact CG2-CG 4.09Å; P281-H283 VanDerWaalsContact C-N 3.29Å; P281-H283 PolarHBondContact O-N 3.36Å
282D95.1Very high75.4Confident36 Ų3674.8 Ų74.819%0.19338%0.376CS..THydrogen-bonded Turntrans-86.518.2174.9-56.3-62.6000115.1P86 H111 Q139 H280P86-D282 HydrophobicContact CB-CB 4.3Å; P86-D282 VanDerWaalsContact CG-O 3.31Å; P86-D282 WeakPolarHBondContact CG-O 3.28Å; P86-D282 WeakPolarHBondContact O-CB 3.34Å; H111-D282 IonicContact CE1-OD1 2.66Å; H111-D282 PolarHBondContact CE1-OD1 3.11Å; H111-D282 VanDerWaalsContact CE1-OD1 3.31Å; H111-D282 IonicContact NE2-OD1 2.68Å; H111-D282 PolarHBondContact NE2-OD1 2.87Å; H111-D282 IonicContact NE2-OD2 2.78Å; Q139-D282 PolarHBondContact NE2-O 2.66Å; H280-D282 VanDerWaalsContact C-N 3.27Å; H280-D282 IonicContact CE1-OD2 3.31Å; H280-D282 PolarHBondContact CE1-OD2 3.2Å; H280-D282 PolarHBondContact ND1-N 2.68Å; H280-D282 PolarHBondContact O-N 2.93Å
283H95.7Very high74.7Confident2 Ų275.3 Ų75.31%0.00938%0.38CS..  trans-58.8126.7176.9-174.3-87.6000110.4M87 L273 Y274 A277 H280 P281 N285 T286M87-H283 HydrophobicContact SD-CB 4.19Å; L273-H283 PolarHBondContact O-CE1 3.49Å; L273-H283 PolarHBondContact O-NE2 3.16Å; L273-H283 VanDerWaalsContact O-NE2 3.15Å; Y274-H283 WeakPolarHBondContact CB-NE2 3.21Å; Y274-H283 PolarHBondContact O-NE2 2.81Å; A277-H283 PolarHBondContact O-CD2 3.26Å; H280-H283 HydrophobicContact CB-CB 4.42Å; H280-H283 WeakPolarHBondContact O-CB 3.45Å; H280-H283 PolarHBondContact O-N 2.89Å; P281-H283 VanDerWaalsContact C-N 3.29Å; P281-H283 PolarHBondContact O-N 3.36Å; H283-N285 PolarHBondContact ND1-N 2.99Å; H283-N285 PolarHBondContact O-N 2.85Å; H283-T286 HydrophobicContact CB-CG2 4.09Å; H283-T286 VanDerWaalsContact O-CG2 3.3Å; H283-T286 WeakPolarHBondContact O-CG2 3.29Å; H283-T286 PolarHBondContact O-N 2.96Å; H283-T286 PolarHBondContact O-OG1 3.16Å
284P92.7Very high73.9Confident11 Ų1176.1 Ų76.17%0.07138%0.384CS..THydrogen-bonded Turntrans-69.6-20.9-168.425.7-34000113.4P86 N134 N136 Y274P86-P284 HydrophobicContact CG-CB 4.24Å; P86-P284 HydrophobicContact CG-CG 4.39Å; N134-P284 WeakPolarHBondContact O-CB 3.23Å; N136-P284 HydrophobicContact CB-CB 4.43Å; N136-P284 WeakPolarHBondContact CB-O 3.25Å; N136-P284 PolarHBondContact ND2-O 3.47Å; Y274-P284 HydrophobicContact CD2-CG 4.03Å; Y274-P284 HydrophobicContact CE2-CG 4.02Å
285N86Confident73Confident18 Ų1878.8 Ų78.810%0.09640%0.399CS..THydrogen-bonded Turntrans-100.526.1179.9-47.5-37.9000112.7Q270 H283 T287 L288Q270-N285 PolarHBondContact NE2-ND2 3.48Å; Q270-N285 PolarHBondContact NE2-OD1 3.31Å; Q270-N285 PolarHBondContact OE1-OD1 2.97Å; H283-N285 PolarHBondContact ND1-N 2.99Å; H283-N285 PolarHBondContact O-N 2.85Å; N285-T287 PolarHBondContact O-N 3.29Å; N285-T287 VanDerWaalsContact O-N 3.11Å; N285-L288 HydrophobicContact CB-CB 4.41Å; N285-L288 HydrophobicContact CB-CD1 4.27Å; N285-L288 WeakPolarHBondContact O-CA 3.09Å; N285-L288 WeakPolarHBondContact O-CB 3.35Å; N285-L288 PolarHBondContact O-N 3.34Å
286T66.3Low72Confident66 Ų6678.2 Ų78.241%0.40539%0.39SS..THydrogen-bonded Turntrans-56.6-25.1-175.726.30000114.5H283 L288H283-T286 HydrophobicContact CB-CG2 4.09Å; H283-T286 VanDerWaalsContact O-CG2 3.3Å; H283-T286 WeakPolarHBondContact O-CG2 3.29Å; H283-T286 PolarHBondContact O-N 2.96Å; H283-T286 PolarHBondContact O-OG1 3.16Å; T286-L288 VanDerWaalsContact C-N 3.26Å; T286-L288 PolarHBondContact O-N 2.87Å
287T50.7Low70.8Confident115 Ų11577.9 Ų77.971%0.70640%0.395SS*.THydrogen-bonded Turntrans-70.1-17.9170.839.20000114.1N285N285-T287 PolarHBondContact O-N 3.29Å; N285-T287 VanDerWaalsContact O-N 3.11Å
288L43.8Very low69.3Low75 Ų7583.1 Ų83.139%0.39342%0.421SS..THydrogen-bonded Turntrans-97.3-14.2-180-69.4170.2000113.9N285 T286 Q290 Y291N285-L288 HydrophobicContact CB-CB 4.41Å; N285-L288 HydrophobicContact CB-CD1 4.27Å; N285-L288 WeakPolarHBondContact O-CA 3.09Å; N285-L288 WeakPolarHBondContact O-CB 3.35Å; N285-L288 PolarHBondContact O-N 3.34Å; T286-L288 VanDerWaalsContact C-N 3.26Å; T286-L288 PolarHBondContact O-N 2.87Å; L288-Q290 PolarHBondContact O-N 2.97Å; L288-Q290 VanDerWaalsContact O-N 3.16Å; L288-Y291 PolarHBondContact O-N 3.3Å
289V36.4Very low67.6Low57 Ų5784.1 Ų84.135%0.34543%0.426SS..G310 helixtrans-71.2-8.6-177.9-170.80000112.2Y291V289-Y291 PolarHBondContact O-N 2.98Å
290Q31.1Very low65.9Low165 Ų16580.8 Ų80.877%0.77141%0.406SS*.G310 helixtrans-76.9-2.2173.7-69.4-172.7-1500114.6L288L288-Q290 PolarHBondContact O-N 2.97Å; L288-Q290 VanDerWaalsContact O-N 3.16Å
291Y33.7Very low63.5Low188 Ų18887.3 Ų87.374%0.73744%0.439SS*.G310 helixtrans-122.218.1-173.4-65.2-72.1000115.6L288 V289L288-Y291 PolarHBondContact O-N 3.3Å; V289-Y291 PolarHBondContact O-N 2.98Å
292F36.3Very low60.7Low238 Ų23888.3 Ų88.3100%1.04443%0.434SS*.  trans-121.80168.6-68.5-71.5000111.4

Retrieved 292 of 292 residues in 349.4 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).