A0A077ZI87_TRITR Loading...

Autotransporter domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZI87, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 648 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M56Low75.8Confident36 Ų3671.1 Ų71.118%0.17736%0.357CS..  0120.50-74.51757500108.7G6 F8 V22 V23 A25 A33 F34 F35 F60M1-G6 WeakPolarHBondContact CE-O 3.47Å; M1-F8 HydrophobicContact CG-CB 4.36Å; M1-F8 HydrophobicContact SD-CB 3.99Å; M1-V22 HydrophobicContact CB-CG1 4.44Å; M1-V22 HydrophobicContact CG-CG1 3.79Å; M1-V22 HydrophobicContact SD-CG1 3.54Å; M1-V22 VanDerWaalsContact SD-CG1 3.54Å; M1-V23 PolarHBondContact N-O 2.77Å; M1-A25 PolarHBondContact O-N 2.96Å; M1-A25 VanDerWaalsContact O-N 3.16Å; M1-A33 HydrophobicContact CE-CB 4.05Å; M1-F34 WeakPolarHBondContact CE-O 3.47Å; M1-F35 HydrophobicContact SD-CB 4.38Å; M1-F60 HydrophobicContact CB-CE1 4.18Å; M1-F60 HydrophobicContact CE-CE1 4.29Å; M1-F60 HydrophobicContact SD-CE1 4.38Å
2W50.2Low77Confident239 Ų23967.8 Ų67.891%0.90535%0.354SS*.  trans-75.6139.7178.3-5770.4000107.2
3G52.6Low78.5Confident38 Ų3870 Ų7039%0.39237%0.373SS..SBendtrans-53.5164.7-17100000115.1
4G65.1Low79.4Confident27 Ų2767.7 Ų67.728%0.27836%0.36SS..SBendtrans98.8-153.4-171.700000113.3G6 A28G4-G6 PolarHBondContact O-N 3.08Å; G4-A28 WeakPolarHBondContact O-CA 3.35Å; G4-A28 VanDerWaalsContact O-CB 3.23Å; G4-A28 WeakPolarHBondContact O-CB 3.4Å
5N74.4Confident80.4Confident69 Ų6971.2 Ų71.237%0.36938%0.379SS..SBendtrans-83.142-178.9-59.4-18.4000112.6
6G81.2Confident81.1Confident21 Ų2167.6 Ų67.622%0.21636%0.36CS..  trans-60.6143.8-175.600000112M1 G4 A33 F34M1-G6 WeakPolarHBondContact CE-O 3.47Å; G4-G6 PolarHBondContact O-N 3.08Å; G6-A33 CarbonylContact O-C 3.6Å; G6-A33 VanDerWaalsContact O-CA 3.26Å; G6-A33 WeakPolarHBondContact O-CA 3.44Å; G6-A33 WeakPolarHBondContact O-CB 3.49Å; G6-F34 PolarHBondContact O-N 3.42Å
7R88.2Confident81.2Confident138 Ų13870.5 Ų70.552%0.52139%0.387SS..EExtended strand (participates in β ladder)trans-129.5126.5177.9-59.6174.5-175.6-174.40.7110F34 P191R7-F34 CarbonylContact C-O 3.55Å; R7-F34 WeakPolarHBondContact CA-O 3.4Å; R7-P191 HydrophobicContact CG-CB 4.36Å
8F91.4Very high81.5Confident61 Ų6169.5 Ų69.527%0.26839%0.39SS..EExtended strand (participates in β ladder)trans-117.5115.2167.6-175.5-79.9000107.4M1 N10 I14 L21 V22 F34 F35 W36M1-F8 HydrophobicContact CG-CB 4.36Å; M1-F8 HydrophobicContact SD-CB 3.99Å; F8-N10 HydrophobicContact CE1-CB 4.19Å; F8-I14 HydrophobicContact CE1-CD1 3.98Å; F8-I14 HydrophobicContact CZ-CD1 3.74Å; F8-L21 HydrophobicContact CE1-CD2 4.13Å; F8-L21 HydrophobicContact CE1-CG 4.4Å; F8-L21 HydrophobicContact CE2-CD1 4.41Å; F8-L21 HydrophobicContact CZ-CD1 3.87Å; F8-L21 HydrophobicContact CZ-CD2 4.23Å; F8-L21 HydrophobicContact CZ-CG 4.13Å; F8-V22 HydrophobicContact CB-CG2 4.28Å; F8-V22 HydrophobicContact CD1-CG2 4.13Å; F8-V22 HydrophobicContact CD2-CG2 4.12Å; F8-V22 HydrophobicContact CG-CG2 3.9Å; F8-F34 PolarHBondContact N-O 3.44Å; F8-F35 HydrophobicContact CB-CD2 4.33Å; F8-F35 AromaticContact CD1-CD2 3.47Å; F8-F35 HydrophobicContact CD1-CD2 3.47Å; F8-F35 VanDerWaalsContact CD1-CD2 3.47Å; F8-F35 AromaticContact CD1-CE2 3.69Å; F8-F35 HydrophobicContact CD1-CE2 3.69Å; F8-F35 HydrophobicContact CE1-CD2 4.15Å; F8-F35 AromaticContact CE1-CE2 3.9Å; F8-F35 HydrophobicContact CE1-CE2 3.9Å; F8-F35 HydrophobicContact CG-CD2 4.18Å; F8-F35 CarbonylContact O-C 3.51Å; F8-F35 WeakPolarHBondContact O-CA 3.33Å; F8-W36 PolarHBondContact O-N 3.15Å
9I92.1Very high81.9Confident56 Ų5673.6 Ų73.629%0.28740%0.403SS..EExtended strand (participates in β ladder)trans-123.4121.7-177-53.9177.9000108.2W36 Q38 P191I9-W36 CarbonylContact C-O 3.33Å; I9-W36 VanDerWaalsContact CA-O 3.29Å; I9-W36 WeakPolarHBondContact CA-O 3.35Å; I9-W36 HydrophobicContact CD1-CE3 4.35Å; I9-W36 HydrophobicContact CG1-CE3 4.49Å; I9-W36 HydrophobicContact CG2-CE3 4.18Å; I9-Q38 HydrophobicContact CG2-CG 3.9Å; I9-P191 HydrophobicContact CD1-CG 4.06Å
10N91.6Very high82.5Confident14 Ų1471.2 Ų71.28%0.07539%0.392CS..EExtended strand (participates in β ladder)trans-109.2132.4174.7-179.137.9000110.5F8 G12 I14 W36 N37 Q38F8-N10 HydrophobicContact CE1-CB 4.19Å; N10-G12 PolarHBondContact ND2-O 3.24Å; N10-G12 PolarHBondContact OD1-N 2.9Å; N10-G12 PolarHBondContact OD1-O 2.78Å; N10-G12 VanDerWaalsContact OD1-O 3.12Å; N10-I14 HydrophobicContact CB-CD1 3.89Å; N10-I14 VanDerWaalsContact CG-CD1 3.47Å; N10-W36 PolarHBondContact N-O 3.28Å; N10-N37 PolarHBondContact ND2-OD1 3.25Å; N10-Q38 VanDerWaalsContact O-CB 3.3Å; N10-Q38 WeakPolarHBondContact O-CB 3.43Å; N10-Q38 PolarHBondContact O-N 3.27Å
11D90.6Very high83.1Confident83 Ų8369.7 Ų69.744%0.44438%0.383SS..  trans-129.812.3172.3-167.636000111.3Q38 N40D11-Q38 HydrophobicContact CB-CB 4.45Å; D11-N40 WeakPolarHBondContact OD1-CB 3.31Å; D11-N40 PolarHBondContact OD1-ND2 3.42Å
12G91.2Very high84.8Confident31 Ų3168.1 Ų68.132%0.3238%0.375SS..SBendtrans-135.2-161.1-179.500000112.2N10 G41 V42N10-G12 PolarHBondContact ND2-O 3.24Å; N10-G12 PolarHBondContact OD1-N 2.9Å; N10-G12 PolarHBondContact OD1-O 2.78Å; N10-G12 VanDerWaalsContact OD1-O 3.12Å; G12-G41 CarbonylContact O-C 3.5Å; G12-G41 WeakPolarHBondContact O-CA 3.48Å; G12-V42 PolarHBondContact O-N 2.82Å
13T95.4Very high86.9Confident97 Ų9759.9 Ų59.960%0.59535%0.351SS*.EExtended strand (participates in β ladder)trans-95.2130.6178.2-530000111.2V42T13-V42 CarbonylContact C-O 3.57Å; T13-V42 VanDerWaalsContact CA-O 3.28Å; T13-V42 WeakPolarHBondContact CA-O 3.45Å; T13-V42 HydrophobicContact CG2-CB 4.23Å; T13-V42 HydrophobicContact CG2-CG1 4.34Å
14I92.2Very high88.7Confident38 Ų3858.2 Ų58.220%0.19533%0.334CS..EExtended strand (participates in β ladder)trans-123119.7174.4-56.9179.7000109.3F8 N10 V16 L21 V42 I43 N44F8-I14 HydrophobicContact CE1-CD1 3.98Å; F8-I14 HydrophobicContact CZ-CD1 3.74Å; N10-I14 HydrophobicContact CB-CD1 3.89Å; N10-I14 VanDerWaalsContact CG-CD1 3.47Å; I14-V16 HydrophobicContact CG2-CG2 3.82Å; I14-L21 HydrophobicContact CD1-CD1 4.43Å; I14-L21 HydrophobicContact CD1-CD2 4.27Å; I14-L21 HydrophobicContact CG2-CD1 3.85Å; I14-L21 HydrophobicContact CG2-CD2 4.42Å; I14-V42 PolarHBondContact N-O 2.93Å; I14-I43 WeakPolarHBondContact O-CA 3.4Å; I14-N44 PolarHBondContact O-N 2.93Å
15D93.8Very high89.7Confident120 Ų12059.4 Ų59.464%0.64234%0.341SS*.EExtended strand (participates in β ladder)trans-95.8115.2169.1-61.3-50.3000109.9N44D15-N44 WeakPolarHBondContact OD1-CB 3.41Å; D15-N44 PolarHBondContact OD1-ND2 2.83Å
16V91.2Very high90.5Very high13 Ų1361 Ų618%0.07935%0.35CS..EExtended strand (participates in β ladder)trans-101.7109.5-171.9-169.60000110I14 A18 L21 I43 N44 F45I14-V16 HydrophobicContact CG2-CG2 3.82Å; V16-A18 HydrophobicContact CG1-CB 4.47Å; V16-L21 HydrophobicContact CG1-CB 4.06Å; V16-L21 HydrophobicContact CG2-CB 3.91Å; V16-L21 HydrophobicContact CG2-CD1 4.11Å; V16-L21 HydrophobicContact CG2-CD2 4.22Å; V16-L21 HydrophobicContact CG2-CG 4.29Å; V16-I43 HydrophobicContact CG2-CG2 4.01Å; V16-N44 PolarHBondContact N-O 2.78Å; V16-F45 HydrophobicContact CB-CB 4.49Å; V16-F45 HydrophobicContact CB-CD2 3.88Å; V16-F45 HydrophobicContact CG1-CD2 3.71Å; V16-F45 HydrophobicContact CG1-CE2 4.15Å
17S82.7Confident91Very high117 Ų11764.4 Ų64.482%0.81836%0.363SS*.  trans-98.2-7.517256.50000113.7
18A86.6Confident91Very high53 Ų5358.1 Ų58.144%0.43834%0.341SS..SBendtrans-82.7161.3176.700000111.3V16 S20 F45V16-A18 HydrophobicContact CG1-CB 4.47Å; A18-S20 PolarHBondContact O-N 2.83Å; A18-S20 VanDerWaalsContact O-N 3.07Å; A18-F45 WeakPolarHBondContact O-CE2 3.38Å
19K89.6Confident90.6Very high147 Ų14756.5 Ų56.564%0.63934%0.341SS*.SBendtrans-55.3-26.6174.5-73.3-173.2175.6-170.50113.8F45 H47 A50K19-F45 WeakPolarHBondContact O-CE2 3.44Å; K19-F45 WeakPolarHBondContact O-CZ 3.34Å; K19-H47 WeakPolarHBondContact CG-NE2 3.3Å; K19-A50 HydrophobicContact CB-CB 4.44Å; K19-A50 WeakPolarHBondContact O-CB 3.47Å
20S94.3Very high90Very high25 Ų2561.6 Ų61.618%0.17537%0.369CS..  trans-153.8144.7175.6-61.40000109.2A18 S51A18-S20 PolarHBondContact O-N 2.83Å; A18-S20 VanDerWaalsContact O-N 3.07Å; S20-S51 VanDerWaalsContact CA-O 3.28Å; S20-S51 WeakPolarHBondContact CA-O 3.12Å; S20-S51 WeakPolarHBondContact CB-O 3.39Å; S20-S51 PolarHBondContact OG-O 2.67Å
21L93.9Very high89.3Confident40 Ų4067.2 Ų67.221%0.20940%0.395CS..SBendtrans-73.8-46.7167.9175.758.7000110.3F8 I14 V16 F35 I43 A52F8-L21 HydrophobicContact CE1-CD2 4.13Å; F8-L21 HydrophobicContact CE1-CG 4.4Å; F8-L21 HydrophobicContact CE2-CD1 4.41Å; F8-L21 HydrophobicContact CZ-CD1 3.87Å; F8-L21 HydrophobicContact CZ-CD2 4.23Å; F8-L21 HydrophobicContact CZ-CG 4.13Å; I14-L21 HydrophobicContact CD1-CD1 4.43Å; I14-L21 HydrophobicContact CD1-CD2 4.27Å; I14-L21 HydrophobicContact CG2-CD1 3.85Å; I14-L21 HydrophobicContact CG2-CD2 4.42Å; V16-L21 HydrophobicContact CG1-CB 4.06Å; V16-L21 HydrophobicContact CG2-CB 3.91Å; V16-L21 HydrophobicContact CG2-CD1 4.11Å; V16-L21 HydrophobicContact CG2-CD2 4.22Å; V16-L21 HydrophobicContact CG2-CG 4.29Å; L21-F35 HydrophobicContact CD2-CE2 4.08Å; L21-I43 HydrophobicContact CD2-CD1 3.77Å; L21-I43 HydrophobicContact CD2-CG1 4.12Å; L21-I43 HydrophobicContact CD2-CG2 4.13Å; L21-A52 WeakPolarHBondContact CA-O 3.43Å; L21-A52 WeakPolarHBondContact CB-O 3.49Å; L21-A52 PolarHBondContact N-O 2.82Å
22V93.4Very high89.2Confident3 Ų365.3 Ų65.32%0.01838%0.384CS..EExtended strand (participates in β ladder)trans-126.5130.2179.9170.70000110.1M1 F8 F35 A52 V53 K54 V55M1-V22 HydrophobicContact CB-CG1 4.44Å; M1-V22 HydrophobicContact CG-CG1 3.79Å; M1-V22 HydrophobicContact SD-CG1 3.54Å; M1-V22 VanDerWaalsContact SD-CG1 3.54Å; F8-V22 HydrophobicContact CB-CG2 4.28Å; F8-V22 HydrophobicContact CD1-CG2 4.13Å; F8-V22 HydrophobicContact CD2-CG2 4.12Å; F8-V22 HydrophobicContact CG-CG2 3.9Å; V22-F35 HydrophobicContact CB-CD2 4.34Å; V22-F35 HydrophobicContact CG2-CD2 3.58Å; V22-F35 HydrophobicContact CG2-CE2 4.15Å; V22-F35 HydrophobicContact CG2-CG 4.42Å; V22-A52 PolarHBondContact N-O 3.24Å; V22-V53 HydrophobicContact CB-CG1 4.23Å; V22-V53 HydrophobicContact CG1-CG1 4.34Å; V22-K54 PolarHBondContact O-N 3.42Å; V22-V55 HydrophobicContact CG1-CG1 4.47Å
23V92.7Very high89.2Confident66 Ų6663.8 Ų63.840%0.437%0.369SS..EExtended strand (participates in β ladder)trans-128.8129.1169.2-1730000109.5M1 K54M1-V23 PolarHBondContact N-O 2.77Å; V23-K54 CarbonylContact C-O 3.55Å; V23-K54 WeakPolarHBondContact CA-O 3.48Å; V23-K54 HydrophobicContact CG2-CB 4.49Å
24S92Very high89Confident3 Ų359.6 Ų59.62%0.02134%0.342CS..  trans-71.6126.5168.560.30000110K54 V55 T56 H57S24-K54 PolarHBondContact N-O 2.86Å; S24-V55 WeakPolarHBondContact OG-CA 3.5Å; S24-T56 PolarHBondContact OG-N 2.92Å; S24-H57 PolarHBondContact O-CE1 2.87Å; S24-H57 VanDerWaalsContact O-CE1 3.24Å; S24-H57 PolarHBondContact O-ND1 2.79Å; S24-H57 PolarHBondContact OG-N 3Å; S24-H57 PolarHBondContact OG-ND1 2.81Å
25A86.2Confident89.2Confident53 Ų5357.8 Ų57.844%0.43833%0.333SS..  trans-92.3-26.3179.400000114M1 H57M1-A25 PolarHBondContact O-N 2.96Å; M1-A25 VanDerWaalsContact O-N 3.16Å; A25-H57 PolarHBondContact O-CE1 3.38Å; A25-H57 VanDerWaalsContact O-CE1 3.3Å; A25-H57 PolarHBondContact O-NE2 2.87Å
26N89.7Confident89.3Confident103 Ų10353.3 Ų53.355%0.55131%0.307SS*.SBendtrans-154.8171.5-179.1-70.2-44.2000109H57 F60N26-H57 VanDerWaalsContact C-CB 3.4Å; N26-H57 VanDerWaalsContact O-CB 3.28Å; N26-H57 WeakPolarHBondContact O-CB 3.37Å; N26-F60 VanDerWaalsContact O-CE2 3.26Å; N26-F60 WeakPolarHBondContact O-CE2 3.28Å
27N91.3Very high89.5Confident91 Ų9152.7 Ų52.749%0.48730%0.303SS..  trans-57.4142.2172-63-23.1000111.9H57 S58N27-H57 WeakPolarHBondContact OD1-CB 3.48Å; N27-S58 PolarHBondContact OD1-N 2.64Å
28A88.2Confident90.1Very high7 Ų748.6 Ų48.66%0.05827%0.271CS..  trans-82.4158.1169.900000111G4 A33 S58 N59 F60G4-A28 WeakPolarHBondContact O-CA 3.35Å; G4-A28 VanDerWaalsContact O-CB 3.23Å; G4-A28 WeakPolarHBondContact O-CB 3.4Å; A28-A33 HydrophobicContact CB-CB 3.49Å; A28-A33 VanDerWaalsContact CB-CB 3.49Å; A28-S58 PolarHBondContact N-O 2.85Å; A28-N59 HydrophobicContact CB-CB 3.89Å; A28-N59 VanDerWaalsContact CB-O 3.27Å; A28-N59 WeakPolarHBondContact CB-O 3.32Å; A28-N59 PolarHBondContact O-ND2 2.85Å; A28-F60 HydrophobicContact CB-CD2 3.98Å; A28-F60 HydrophobicContact CB-CE2 3.69Å; A28-F60 HydrophobicContact CB-CZ 4.12Å
29G83.9Confident90.4Very high26 Ų2652 Ų5227%0.26828%0.283SS..  trans-76.4-173.9177.600000112.6Q31 N32G29-Q31 PolarHBondContact O-N 2.83Å; G29-Q31 VanDerWaalsContact O-N 3.11Å; G29-N32 PolarHBondContact O-N 2.77Å
30D79.2Confident90.4Very high163 Ų16350.5 Ų50.587%0.87228%0.281SS*.THydrogen-bonded Turntrans-64.5-15.8-174.4-58.4-17000114.6N32D30-N32 VanDerWaalsContact C-N 3.34Å
31Q78Confident90.4Very high133 Ų13349.3 Ų49.362%0.62127%0.273SS*.THydrogen-bonded Turntrans-93.511.2178.8-55.5-173.414.900113.8G29G29-Q31 PolarHBondContact O-N 2.83Å; G29-Q31 VanDerWaalsContact O-N 3.11Å
32N86.9Confident90.5Very high42 Ų4249 Ų4923%0.22527%0.272CS..  trans59.5155.6-172-57.2-36.4000114.3G29 D30 F34 N59 I61G29-N32 PolarHBondContact O-N 2.77Å; D30-N32 VanDerWaalsContact C-N 3.34Å; N32-F34 HydrophobicContact CB-CE2 3.9Å; N32-F34 HydrophobicContact CB-CZ 4.31Å; N32-N59 CarbonylContact C-O 3.59Å; N32-N59 WeakPolarHBondContact CA-O 3.44Å; N32-N59 WeakPolarHBondContact CB-O 3.47Å; N32-I61 HydrophobicContact CB-CD1 3.72Å; N32-I61 HydrophobicContact CB-CG1 4.35Å; N32-I61 VanDerWaalsContact ND2-CD1 3.32Å; N32-I61 WeakPolarHBondContact ND2-CD1 3.42Å
33A91.8Very high90.8Very high0 Ų048.8 Ų48.80%027%0.271CS..EExtended strand (participates in β ladder)trans-105.5143.4165.700000110M1 G6 A28 N59 F60 I61M1-A33 HydrophobicContact CE-CB 4.05Å; G6-A33 CarbonylContact O-C 3.6Å; G6-A33 VanDerWaalsContact O-CA 3.26Å; G6-A33 WeakPolarHBondContact O-CA 3.44Å; G6-A33 WeakPolarHBondContact O-CB 3.49Å; A28-A33 HydrophobicContact CB-CB 3.49Å; A28-A33 VanDerWaalsContact CB-CB 3.49Å; A33-N59 PolarHBondContact N-O 2.95Å; A33-F60 HydrophobicContact CB-CD1 3.56Å; A33-F60 HydrophobicContact CB-CE1 3.36Å; A33-F60 HydrophobicContact CB-CE2 4.37Å; A33-F60 HydrophobicContact CB-CG 4.17Å; A33-F60 HydrophobicContact CB-CZ 3.8Å; A33-F60 WeakPolarHBondContact O-CA 3.49Å; A33-I61 PolarHBondContact O-N 2.9Å
34F92.3Very high91Very high8 Ų847.9 Ų47.94%0.03526%0.264CS..EExtended strand (participates in β ladder)trans-119.9127.1-172-73.7-93.3000112.5M1 G6 R7 F8 N32 I61 Y188 T189 L190 P191M1-F34 WeakPolarHBondContact CE-O 3.47Å; G6-F34 PolarHBondContact O-N 3.42Å; R7-F34 CarbonylContact C-O 3.55Å; R7-F34 WeakPolarHBondContact CA-O 3.4Å; F8-F34 PolarHBondContact N-O 3.44Å; N32-F34 HydrophobicContact CB-CE2 3.9Å; N32-F34 HydrophobicContact CB-CZ 4.31Å; F34-I61 CarbonylContact C-O 3.48Å; F34-I61 WeakPolarHBondContact CA-O 3.41Å; F34-I61 HydrophobicContact CD1-CB 3.84Å; F34-I61 HydrophobicContact CD1-CD1 4.25Å; F34-I61 HydrophobicContact CD1-CG2 3.9Å; F34-I61 HydrophobicContact CE1-CB 3.82Å; F34-I61 HydrophobicContact CE1-CD1 3.42Å; F34-I61 VanDerWaalsContact CE1-CD1 3.42Å; F34-I61 HydrophobicContact CE1-CG1 4.24Å; F34-I61 HydrophobicContact CE1-CG2 3.83Å; F34-I61 HydrophobicContact CE2-CD1 4.22Å; F34-I61 HydrophobicContact CZ-CD1 3.41Å; F34-I61 VanDerWaalsContact CZ-CD1 3.41Å; F34-Y188 AromaticContact CE1-CD2 3.73Å; F34-Y188 HydrophobicContact CE1-CD2 3.73Å; F34-Y188 HydrophobicContact CE1-CE2 4.24Å; F34-Y188 HydrophobicContact CE1-CG 4.38Å; F34-Y188 HydrophobicContact CZ-CD2 4.29Å; F34-T189 VanDerWaalsContact CZ-O 3.24Å; F34-T189 WeakPolarHBondContact CZ-O 3.43Å; F34-L190 HydrophobicContact CD1-CD2 4.49Å; F34-P191 HydrophobicContact CB-CG 4.15Å; F34-P191 HydrophobicContact CD1-CG 4.46Å; F34-P191 HydrophobicContact CD2-CG 4.4Å; F34-P191 HydrophobicContact CG-CG 4.09Å
35F95Very high91.3Very high0 Ų047.9 Ų47.90%026%0.264CS..EExtended strand (participates in β ladder)trans-98.7129148.7164-92.7000108M1 F8 L21 V22 N37 I43 V53 I61 A62 Q63M1-F35 HydrophobicContact SD-CB 4.38Å; F8-F35 HydrophobicContact CB-CD2 4.33Å; F8-F35 AromaticContact CD1-CD2 3.47Å; F8-F35 HydrophobicContact CD1-CD2 3.47Å; F8-F35 VanDerWaalsContact CD1-CD2 3.47Å; F8-F35 AromaticContact CD1-CE2 3.69Å; F8-F35 HydrophobicContact CD1-CE2 3.69Å; F8-F35 HydrophobicContact CE1-CD2 4.15Å; F8-F35 AromaticContact CE1-CE2 3.9Å; F8-F35 HydrophobicContact CE1-CE2 3.9Å; F8-F35 HydrophobicContact CG-CD2 4.18Å; F8-F35 CarbonylContact O-C 3.51Å; F8-F35 WeakPolarHBondContact O-CA 3.33Å; L21-F35 HydrophobicContact CD2-CE2 4.08Å; V22-F35 HydrophobicContact CB-CD2 4.34Å; V22-F35 HydrophobicContact CG2-CD2 3.58Å; V22-F35 HydrophobicContact CG2-CE2 4.15Å; V22-F35 HydrophobicContact CG2-CG 4.42Å; F35-N37 HydrophobicContact CE1-CB 4.24Å; F35-N37 HydrophobicContact CZ-CB 3.97Å; F35-I43 HydrophobicContact CE2-CD1 4.01Å; F35-I43 HydrophobicContact CZ-CD1 3.48Å; F35-I43 VanDerWaalsContact CZ-CD1 3.48Å; F35-V53 HydrophobicContact CB-CG1 4.3Å; F35-V53 HydrophobicContact CD1-CG1 4Å; F35-V53 HydrophobicContact CD1-CG2 3.85Å; F35-V53 HydrophobicContact CD2-CG2 4.13Å; F35-V53 HydrophobicContact CE1-CG2 3.57Å; F35-V53 HydrophobicContact CE2-CG2 3.84Å; F35-V53 HydrophobicContact CG-CG1 4.04Å; F35-V53 HydrophobicContact CG-CG2 4.12Å; F35-V53 HydrophobicContact CZ-CG2 3.54Å; F35-I61 PolarHBondContact N-O 2.95Å; F35-A62 HydrophobicContact CB-CB 4.34Å; F35-A62 HydrophobicContact CD1-CB 3.99Å; F35-A62 WeakPolarHBondContact O-CA 3.38Å; F35-Q63 PolarHBondContact O-N 2.83Å
36W96.1Very high91.7Very high26 Ų2650.6 Ų50.610%0.09827%0.271CS..EExtended strand (participates in β ladder)trans-138.6111.6178.4-17621.6000111.4F8 I9 N10 Q38 Q63 D65 L190 P191 V193F8-W36 PolarHBondContact O-N 3.15Å; I9-W36 CarbonylContact C-O 3.33Å; I9-W36 VanDerWaalsContact CA-O 3.29Å; I9-W36 WeakPolarHBondContact CA-O 3.35Å; I9-W36 HydrophobicContact CD1-CE3 4.35Å; I9-W36 HydrophobicContact CG1-CE3 4.49Å; I9-W36 HydrophobicContact CG2-CE3 4.18Å; N10-W36 PolarHBondContact N-O 3.28Å; W36-Q38 HydrophobicContact CD2-CG 3.91Å; W36-Q38 HydrophobicContact CE3-CG 4.33Å; W36-Q38 HydrophobicContact CG-CG 4.4Å; W36-Q38 HydrophobicContact CH2-CG 4.33Å; W36-Q38 HydrophobicContact CZ2-CG 3.9Å; W36-Q63 CarbonylContact C-O 3.45Å; W36-Q63 WeakPolarHBondContact CA-O 3.33Å; W36-D65 PolarHBondContact NE1-OD2 2.81Å; W36-L190 HydrophobicContact CD2-CD2 3.8Å; W36-L190 HydrophobicContact CE3-CD2 4.05Å; W36-L190 HydrophobicContact CG-CD2 4.1Å; W36-L190 HydrophobicContact CH2-CB 4.36Å; W36-L190 HydrophobicContact CH2-CD1 3.98Å; W36-L190 HydrophobicContact CZ2-CD1 3.69Å; W36-L190 HydrophobicContact CZ2-CD2 4.43Å; W36-L190 HydrophobicContact CZ3-CB 4.2Å; W36-L190 HydrophobicContact CZ3-CD1 4.49Å; W36-L190 HydrophobicContact CZ3-CD2 4.42Å; W36-P191 HydrophobicContact CE3-CG 4.17Å; W36-P191 WeakPolarHBondContact CZ3-O 3.19Å; W36-V193 HydrophobicContact CE3-CG2 4.15Å; W36-V193 HydrophobicContact CH2-CG2 3.46Å; W36-V193 VanDerWaalsContact CH2-CG2 3.46Å; W36-V193 HydrophobicContact CZ3-CG2 3.17Å
37N96.2Very high92Very high0 Ų048.4 Ų48.40%026%0.257CS..EExtended strand (participates in β ladder)trans-91.5101.9167.1-171.850.4000108.6N10 F35 G41 I43 Q63 N64 D65 G66 I67N10-N37 PolarHBondContact ND2-OD1 3.25Å; F35-N37 HydrophobicContact CE1-CB 4.24Å; F35-N37 HydrophobicContact CZ-CB 3.97Å; N37-G41 PolarHBondContact ND2-O 3.31Å; N37-G41 VanDerWaalsContact OD1-CA 3.25Å; N37-G41 WeakPolarHBondContact OD1-CA 3.26Å; N37-I43 HydrophobicContact CB-CD1 3.92Å; N37-Q63 PolarHBondContact N-O 2.83Å; N37-N64 PolarHBondContact ND2-OD1 2.8Å; N37-D65 WeakPolarHBondContact O-CA 3.31Å; N37-D65 PolarHBondContact O-N 3.34Å; N37-G66 PolarHBondContact O-N 3Å; N37-G66 VanDerWaalsContact O-N 3.1Å; N37-I67 PolarHBondContact ND2-N 2.86Å; N37-I67 PolarHBondContact ND2-O 2.79Å
38Q95.1Very high92.2Very high31 Ų3148.3 Ų48.315%0.14526%0.257CS..  trans-64.7171-177.5-65.2-173.470.800112I9 N10 D11 W36 N40 G41 G66I9-Q38 HydrophobicContact CG2-CG 3.9Å; N10-Q38 VanDerWaalsContact O-CB 3.3Å; N10-Q38 WeakPolarHBondContact O-CB 3.43Å; N10-Q38 PolarHBondContact O-N 3.27Å; D11-Q38 HydrophobicContact CB-CB 4.45Å; W36-Q38 HydrophobicContact CD2-CG 3.91Å; W36-Q38 HydrophobicContact CE3-CG 4.33Å; W36-Q38 HydrophobicContact CG-CG 4.4Å; W36-Q38 HydrophobicContact CH2-CG 4.33Å; W36-Q38 HydrophobicContact CZ2-CG 3.9Å; Q38-N40 VanDerWaalsContact C-N 3.25Å; Q38-N40 PolarHBondContact O-N 2.86Å; Q38-N40 VanDerWaalsContact O-N 3.12Å; Q38-G41 WeakPolarHBondContact O-CA 3.4Å; Q38-G41 PolarHBondContact O-N 2.76Å; Q38-G66 WeakPolarHBondContact O-CA 3.31Å; Q38-G66 PolarHBondContact O-N 2.8Å; Q38-G66 VanDerWaalsContact O-N 3.12Å
39D92.1Very high92.6Very high126 Ų12652.9 Ų52.967%0.67429%0.289SS*.THydrogen-bonded Turntrans-49.9-37.9-177.7-66.9-24.7000114.5D65D39-D65 VanDerWaalsContact OD1-CB 3.24Å; D39-D65 WeakPolarHBondContact OD1-CB 3.43Å
40N90.2Very high93.2Very high115 Ų11552.3 Ų52.362%0.61528%0.281SS*.THydrogen-bonded Turntrans-87.8-6.5177.9-49.2-62.2000113.4D11 Q38D11-N40 WeakPolarHBondContact OD1-CB 3.31Å; D11-N40 PolarHBondContact OD1-ND2 3.42Å; Q38-N40 VanDerWaalsContact C-N 3.25Å; Q38-N40 PolarHBondContact O-N 2.86Å; Q38-N40 VanDerWaalsContact O-N 3.12Å
41G95.1Very high94.1Very high0 Ų044.9 Ų44.90%024%0.242CC..  trans-71.8128.5-176.500000112.2G12 N37 Q38 G66 I67G12-G41 CarbonylContact O-C 3.5Å; G12-G41 WeakPolarHBondContact O-CA 3.48Å; N37-G41 PolarHBondContact ND2-O 3.31Å; N37-G41 VanDerWaalsContact OD1-CA 3.25Å; N37-G41 WeakPolarHBondContact OD1-CA 3.26Å; Q38-G41 WeakPolarHBondContact O-CA 3.4Å; Q38-G41 PolarHBondContact O-N 2.76Å; G41-G66 CarbonylContact O-C 3.48Å; G41-G66 WeakPolarHBondContact O-CA 3.38Å; G41-I67 PolarHBondContact O-N 3.26Å
42V96.3Very high95Very high32 Ų3238.6 Ų38.619%0.19421%0.212CC..EExtended strand (participates in β ladder)trans-119.3127.6173.3-178.10000109G12 T13 I14 I67G12-V42 PolarHBondContact O-N 2.82Å; T13-V42 CarbonylContact C-O 3.57Å; T13-V42 VanDerWaalsContact CA-O 3.28Å; T13-V42 WeakPolarHBondContact CA-O 3.45Å; T13-V42 HydrophobicContact CG2-CB 4.23Å; T13-V42 HydrophobicContact CG2-CG1 4.34Å; I14-V42 PolarHBondContact N-O 2.93Å; V42-I67 CarbonylContact C-O 3.57Å; V42-I67 WeakPolarHBondContact CA-O 3.25Å; V42-I67 HydrophobicContact CG2-CB 4.42Å
43I98.2Very high95.5Very high0 Ų036.6 Ų36.60%020%0.202CC..EExtended strand (participates in β ladder)trans-117.4124.5174.6-65.6167.7000108.1I14 V16 L21 F35 N37 I67 M68 N69I14-I43 WeakPolarHBondContact O-CA 3.4Å; V16-I43 HydrophobicContact CG2-CG2 4.01Å; L21-I43 HydrophobicContact CD2-CD1 3.77Å; L21-I43 HydrophobicContact CD2-CG1 4.12Å; L21-I43 HydrophobicContact CD2-CG2 4.13Å; F35-I43 HydrophobicContact CE2-CD1 4.01Å; F35-I43 HydrophobicContact CZ-CD1 3.48Å; F35-I43 VanDerWaalsContact CZ-CD1 3.48Å; N37-I43 HydrophobicContact CB-CD1 3.92Å; I43-I67 PolarHBondContact N-O 2.92Å; I43-M68 HydrophobicContact CB-CG 4.26Å; I43-M68 HydrophobicContact CD1-CE 4.31Å; I43-M68 HydrophobicContact CD1-CG 4.26Å; I43-M68 HydrophobicContact CG2-CE 4.4Å; I43-M68 CarbonylContact O-C 3.58Å; I43-N69 PolarHBondContact O-N 2.84Å
44N97.5Very high95.7Very high47 Ų4739.5 Ų39.525%0.25121%0.214SC..EExtended strand (participates in β ladder)trans-110.2110.3172.4-57.4-45.5000108.2I14 D15 V16 N69I14-N44 PolarHBondContact O-N 2.93Å; D15-N44 WeakPolarHBondContact OD1-CB 3.41Å; D15-N44 PolarHBondContact OD1-ND2 2.83Å; V16-N44 PolarHBondContact N-O 2.78Å; N44-N69 PolarHBondContact OD1-ND2 2.83Å
45F97.8Very high95.8Very high3 Ų339.1 Ų39.11%0.01321%0.213CC..EExtended strand (participates in β ladder)trans-113.8128.3-179.8179.4-97.2000110V16 A18 K19 H47 A50 A52 N69 I70 S71 A75V16-F45 HydrophobicContact CB-CB 4.49Å; V16-F45 HydrophobicContact CB-CD2 3.88Å; V16-F45 HydrophobicContact CG1-CD2 3.71Å; V16-F45 HydrophobicContact CG1-CE2 4.15Å; A18-F45 WeakPolarHBondContact O-CE2 3.38Å; K19-F45 WeakPolarHBondContact O-CE2 3.44Å; K19-F45 WeakPolarHBondContact O-CZ 3.34Å; F45-H47 HydrophobicContact CE1-CB 3.92Å; F45-H47 HydrophobicContact CE2-CB 4.2Å; F45-H47 HydrophobicContact CZ-CB 3.63Å; F45-A50 HydrophobicContact CZ-CB 4.06Å; F45-A52 HydrophobicContact CB-CB 3.83Å; F45-A52 HydrophobicContact CD1-CB 3.97Å; F45-A52 HydrophobicContact CD2-CB 3.61Å; F45-A52 HydrophobicContact CE1-CB 4.41Å; F45-A52 HydrophobicContact CE2-CB 4.12Å; F45-A52 HydrophobicContact CG-CB 3.52Å; F45-A52 HydrophobicContact CZ-CB 4.47Å; F45-N69 PolarHBondContact N-O 2.87Å; F45-I70 HydrophobicContact CB-CD1 3.91Å; F45-I70 HydrophobicContact CD1-CD1 4.48Å; F45-I70 HydrophobicContact CD1-CG2 4.24Å; F45-S71 PolarHBondContact O-N 2.75Å; F45-A75 HydrophobicContact CD1-CB 4.49Å; F45-A75 HydrophobicContact CE1-CB 4.12Å
46D95.3Very high95.6Very high109 Ų10940.5 Ų40.558%0.58322%0.221SC*.EExtended strand (participates in β ladder)trans-136.891.7-179.9-174.45.3000110S71D46-S71 WeakPolarHBondContact CA-O 3.45Å
47H96.1Very high95.4Very high57 Ų5741.6 Ų41.626%0.26423%0.228SC..  trans-159.3128.1177.4-160.9-65.6000112.5K19 F45 A50 S71K19-H47 WeakPolarHBondContact CG-NE2 3.3Å; F45-H47 HydrophobicContact CE1-CB 3.92Å; F45-H47 HydrophobicContact CE2-CB 4.2Å; F45-H47 HydrophobicContact CZ-CB 3.63Å; H47-A50 HydrophobicContact CB-CB 4.28Å; H47-S71 PolarHBondContact N-O 3.22Å; H47-S71 VanDerWaalsContact N-O 3.13Å
48D95.8Very high95.3Very high90 Ų9043 Ų4348%0.48124%0.238SC..THydrogen-bonded Turntrans-63.9141.4175-68.6-13.2000112.5A50 G72 T73D48-A50 PolarHBondContact O-N 2.87Å; D48-A50 VanDerWaalsContact O-N 3.14Å; D48-G72 VanDerWaalsContact OD1-CA 3.25Å; D48-G72 WeakPolarHBondContact OD1-CA 3.28Å; D48-T73 CarbonylContact C-O 3.56Å; D48-T73 WeakPolarHBondContact CA-O 3.14Å; D48-T73 PolarHBondContact OD1-N 2.9Å
49S95.5Very high95.2Very high103 Ų10343.4 Ų43.472%0.7224%0.241SC*.THydrogen-bonded Turntrans50.839.9169.9-58.40000113.8T73S49-T73 PolarHBondContact N-O 3.32Å
50A96.3Very high95.3Very high13 Ų1337.5 Ų37.511%0.10721%0.209CC..  trans-143.4168.3-178.400000111.1K19 F45 H47 D48 A75 V76K19-A50 HydrophobicContact CB-CB 4.44Å; K19-A50 WeakPolarHBondContact O-CB 3.47Å; F45-A50 HydrophobicContact CZ-CB 4.06Å; H47-A50 HydrophobicContact CB-CB 4.28Å; D48-A50 PolarHBondContact O-N 2.87Å; D48-A50 VanDerWaalsContact O-N 3.14Å; A50-A75 CarbonylContact O-C 3.51Å; A50-A75 VanDerWaalsContact O-CA 3.27Å; A50-A75 WeakPolarHBondContact O-CA 3.35Å; A50-V76 PolarHBondContact O-N 3.09Å
51S97.6Very high95.5Very high8 Ų832.1 Ų32.16%0.05618%0.18CC..EExtended strand (participates in β ladder)trans-119.3130.1-172.7-51.10000110S20 V76 E79S20-S51 VanDerWaalsContact CA-O 3.28Å; S20-S51 WeakPolarHBondContact CA-O 3.12Å; S20-S51 WeakPolarHBondContact CB-O 3.39Å; S20-S51 PolarHBondContact OG-O 2.67Å; S51-V76 CarbonylContact C-O 3.55Å; S51-V76 WeakPolarHBondContact CA-O 3.24Å; S51-E79 WeakPolarHBondContact CB-OE2 3.3Å; S51-E79 PolarHBondContact OG-OE2 2.86Å
52A97.3Very high95.6Very high0 Ų032.1 Ų32.10%018%0.18CC..EExtended strand (participates in β ladder)trans-64.5-46.6-179.800000110.7L21 V22 F45 M68 I70 V76 A77L21-A52 WeakPolarHBondContact CA-O 3.43Å; L21-A52 WeakPolarHBondContact CB-O 3.49Å; L21-A52 PolarHBondContact N-O 2.82Å; V22-A52 PolarHBondContact N-O 3.24Å; F45-A52 HydrophobicContact CB-CB 3.83Å; F45-A52 HydrophobicContact CD1-CB 3.97Å; F45-A52 HydrophobicContact CD2-CB 3.61Å; F45-A52 HydrophobicContact CE1-CB 4.41Å; F45-A52 HydrophobicContact CE2-CB 4.12Å; F45-A52 HydrophobicContact CG-CB 3.52Å; F45-A52 HydrophobicContact CZ-CB 4.47Å; A52-M68 HydrophobicContact CB-CE 3.89Å; A52-I70 HydrophobicContact CB-CD1 3.97Å; A52-V76 PolarHBondContact N-O 3.44Å; A52-A77 WeakPolarHBondContact CB-O 3.28Å
53V97.7Very high95.6Very high0 Ų031 Ų310%017%0.173CC..EExtended strand (participates in β ladder)trans-119.8119.8172.2-179.70000108.7V22 F35 V55 A62 M68 A77 M78 E79V22-V53 HydrophobicContact CB-CG1 4.23Å; V22-V53 HydrophobicContact CG1-CG1 4.34Å; F35-V53 HydrophobicContact CB-CG1 4.3Å; F35-V53 HydrophobicContact CD1-CG1 4Å; F35-V53 HydrophobicContact CD1-CG2 3.85Å; F35-V53 HydrophobicContact CD2-CG2 4.13Å; F35-V53 HydrophobicContact CE1-CG2 3.57Å; F35-V53 HydrophobicContact CE2-CG2 3.84Å; F35-V53 HydrophobicContact CG-CG1 4.04Å; F35-V53 HydrophobicContact CG-CG2 4.12Å; F35-V53 HydrophobicContact CZ-CG2 3.54Å; V53-V55 HydrophobicContact CG1-CG1 4.22Å; V53-A62 HydrophobicContact CG1-CB 3.86Å; V53-M68 HydrophobicContact CG2-CE 3.95Å; V53-A77 PolarHBondContact N-O 2.88Å; V53-M78 HydrophobicContact CB-CG 4.13Å; V53-M78 HydrophobicContact CG2-CG 4.44Å; V53-M78 CarbonylContact O-C 3.59Å; V53-M78 WeakPolarHBondContact O-CA 3.2Å; V53-E79 PolarHBondContact O-N 2.8Å
54K96.2Very high95.6Very high61 Ų6131 Ų3127%0.26517%0.173SC..EExtended strand (participates in β ladder)trans-125.296.8-176.8-171.1172.1179970111.2V22 V23 S24 T56 E79V22-K54 PolarHBondContact O-N 3.42Å; V23-K54 CarbonylContact C-O 3.55Å; V23-K54 WeakPolarHBondContact CA-O 3.48Å; V23-K54 HydrophobicContact CG2-CB 4.49Å; S24-K54 PolarHBondContact N-O 2.86Å; K54-T56 HydrophobicContact CD-CG2 4.42Å; K54-T56 HydrophobicContact CG-CG2 3.77Å; K54-E79 CarbonylContact C-O 3.58Å; K54-E79 WeakPolarHBondContact CA-O 3.44Å; K54-E79 WeakPolarHBondContact CD-OE2 3.47Å; K54-E79 IonicContact NZ-OE1 3.33Å; K54-E79 PolarHBondContact NZ-OE1 2.98Å; K54-E79 IonicContact NZ-OE2 2.66Å; K54-E79 PolarHBondContact NZ-OE2 2.9Å
55V94.6Very high95.6Very high0 Ų029.9 Ų29.90%017%0.167CC..EExtended strand (participates in β ladder)trans-110.474.2-177.4-69.50000111.2V22 S24 V53 H57 F60 A62 E79 G80 D81 A84 L86V22-V55 HydrophobicContact CG1-CG1 4.47Å; S24-V55 WeakPolarHBondContact OG-CA 3.5Å; V53-V55 HydrophobicContact CG1-CG1 4.22Å; V55-H57 VanDerWaalsContact C-N 3.33Å; V55-H57 PolarHBondContact O-N 3.08Å; V55-F60 HydrophobicContact CB-CB 3.64Å; V55-F60 HydrophobicContact CB-CD1 4.13Å; V55-F60 HydrophobicContact CB-CG 3.93Å; V55-F60 HydrophobicContact CG1-CB 3.96Å; V55-F60 HydrophobicContact CG1-CD1 3.65Å; V55-F60 HydrophobicContact CG1-CE1 4.46Å; V55-F60 HydrophobicContact CG1-CG 3.99Å; V55-F60 HydrophobicContact CG2-CB 4.15Å; V55-A62 HydrophobicContact CG2-CB 4.33Å; V55-E79 WeakPolarHBondContact CG2-O 3.44Å; V55-E79 PolarHBondContact N-O 2.93Å; V55-G80 WeakPolarHBondContact O-CA 3.22Å; V55-D81 PolarHBondContact O-N 3.35Å; V55-D81 VanDerWaalsContact O-N 3.07Å; V55-A84 HydrophobicContact CG2-CB 4.11Å; V55-L86 HydrophobicContact CG2-CD2 3.68Å
56T90.7Very high95.5Very high29 Ų2929.8 Ų29.818%0.17817%0.167CC..  trans-9020.7-175.259.40000115.1S24 K54 D81S24-T56 PolarHBondContact OG-N 2.92Å; K54-T56 HydrophobicContact CD-CG2 4.42Å; K54-T56 HydrophobicContact CG-CG2 3.77Å; T56-D81 VanDerWaalsContact CA-CB 3.46Å; T56-D81 HydrophobicContact CG2-CB 4.19Å
57H93Very high95.7Very high50 Ų5027.8 Ų27.823%0.23116%0.155CC..SBendtrans-128.5165178.2-6993.4000110.3S24 A25 N26 N27 V55 F60S24-H57 PolarHBondContact O-CE1 2.87Å; S24-H57 VanDerWaalsContact O-CE1 3.24Å; S24-H57 PolarHBondContact O-ND1 2.79Å; S24-H57 PolarHBondContact OG-N 3Å; S24-H57 PolarHBondContact OG-ND1 2.81Å; A25-H57 PolarHBondContact O-CE1 3.38Å; A25-H57 VanDerWaalsContact O-CE1 3.3Å; A25-H57 PolarHBondContact O-NE2 2.87Å; N26-H57 VanDerWaalsContact C-CB 3.4Å; N26-H57 VanDerWaalsContact O-CB 3.28Å; N26-H57 WeakPolarHBondContact O-CB 3.37Å; N27-H57 WeakPolarHBondContact OD1-CB 3.48Å; V55-H57 VanDerWaalsContact C-N 3.33Å; V55-H57 PolarHBondContact O-N 3.08Å; H57-F60 HydrophobicContact CB-CD2 4.29Å; H57-F60 HydrophobicContact CB-CE2 3.99Å; H57-F60 WeakPolarHBondContact O-CD2 3.46Å
58S92.6Very high95.8Very high30 Ų3025 Ų2521%0.2114%0.143CC..SBendtrans-66.8151.9-175-630000113.6N27 A28 F60 N83N27-S58 PolarHBondContact OD1-N 2.64Å; A28-S58 PolarHBondContact N-O 2.85Å; S58-F60 WeakPolarHBondContact O-CD2 3.29Å; S58-N83 WeakPolarHBondContact CA-OD1 3.49Å; S58-N83 WeakPolarHBondContact CB-OD1 3.37Å
59N93.1Very high95.9Very high39 Ų3923 Ų2321%0.20913%0.132CC..SBendtrans65.736.1172.5-52.2-29000114.8A28 N32 A33 N83A28-N59 HydrophobicContact CB-CB 3.89Å; A28-N59 VanDerWaalsContact CB-O 3.27Å; A28-N59 WeakPolarHBondContact CB-O 3.32Å; A28-N59 PolarHBondContact O-ND2 2.85Å; N32-N59 CarbonylContact C-O 3.59Å; N32-N59 WeakPolarHBondContact CA-O 3.44Å; N32-N59 WeakPolarHBondContact CB-O 3.47Å; A33-N59 PolarHBondContact N-O 2.95Å; N59-N83 PolarHBondContact N-OD1 2.89Å; N59-N83 PolarHBondContact OD1-ND2 2.82Å
60F94.4Very high96Very high2 Ų218.1 Ų18.11%0.00910%0.098CC..EExtended strand (participates in β ladder)trans-104.7139.8174.9-81.5-97.5000112.2M1 N26 A28 A33 V55 H57 S58 A84 Q85M1-F60 HydrophobicContact CB-CE1 4.18Å; M1-F60 HydrophobicContact CE-CE1 4.29Å; M1-F60 HydrophobicContact SD-CE1 4.38Å; N26-F60 VanDerWaalsContact O-CE2 3.26Å; N26-F60 WeakPolarHBondContact O-CE2 3.28Å; A28-F60 HydrophobicContact CB-CD2 3.98Å; A28-F60 HydrophobicContact CB-CE2 3.69Å; A28-F60 HydrophobicContact CB-CZ 4.12Å; A33-F60 HydrophobicContact CB-CD1 3.56Å; A33-F60 HydrophobicContact CB-CE1 3.36Å; A33-F60 HydrophobicContact CB-CE2 4.37Å; A33-F60 HydrophobicContact CB-CG 4.17Å; A33-F60 HydrophobicContact CB-CZ 3.8Å; A33-F60 WeakPolarHBondContact O-CA 3.49Å; V55-F60 HydrophobicContact CB-CB 3.64Å; V55-F60 HydrophobicContact CB-CD1 4.13Å; V55-F60 HydrophobicContact CB-CG 3.93Å; V55-F60 HydrophobicContact CG1-CB 3.96Å; V55-F60 HydrophobicContact CG1-CD1 3.65Å; V55-F60 HydrophobicContact CG1-CE1 4.46Å; V55-F60 HydrophobicContact CG1-CG 3.99Å; V55-F60 HydrophobicContact CG2-CB 4.15Å; H57-F60 HydrophobicContact CB-CD2 4.29Å; H57-F60 HydrophobicContact CB-CE2 3.99Å; H57-F60 WeakPolarHBondContact O-CD2 3.46Å; S58-F60 WeakPolarHBondContact O-CD2 3.29Å; F60-A84 VanDerWaalsContact O-CA 3.29Å; F60-A84 WeakPolarHBondContact O-CA 3.42Å; F60-Q85 PolarHBondContact O-N 2.82Å
61I94.8Very high96.1Very high2 Ų218.9 Ų18.91%0.0110%0.102CC..EExtended strand (participates in β ladder)trans-118.1127.3170.3-63.6159.5000107.8N32 A33 F34 F35 Q85 Y188N32-I61 HydrophobicContact CB-CD1 3.72Å; N32-I61 HydrophobicContact CB-CG1 4.35Å; N32-I61 VanDerWaalsContact ND2-CD1 3.32Å; N32-I61 WeakPolarHBondContact ND2-CD1 3.42Å; A33-I61 PolarHBondContact O-N 2.9Å; F34-I61 CarbonylContact C-O 3.48Å; F34-I61 WeakPolarHBondContact CA-O 3.41Å; F34-I61 HydrophobicContact CD1-CB 3.84Å; F34-I61 HydrophobicContact CD1-CD1 4.25Å; F34-I61 HydrophobicContact CD1-CG2 3.9Å; F34-I61 HydrophobicContact CE1-CB 3.82Å; F34-I61 HydrophobicContact CE1-CD1 3.42Å; F34-I61 VanDerWaalsContact CE1-CD1 3.42Å; F34-I61 HydrophobicContact CE1-CG1 4.24Å; F34-I61 HydrophobicContact CE1-CG2 3.83Å; F34-I61 HydrophobicContact CE2-CD1 4.22Å; F34-I61 HydrophobicContact CZ-CD1 3.41Å; F34-I61 VanDerWaalsContact CZ-CD1 3.41Å; F35-I61 PolarHBondContact N-O 2.95Å; I61-Q85 CarbonylContact C-O 3.53Å; I61-Q85 WeakPolarHBondContact CA-O 3.44Å; I61-Q85 HydrophobicContact CG1-CB 4.25Å; I61-Y188 HydrophobicContact CD1-CD1 3.75Å; I61-Y188 HydrophobicContact CD1-CD2 3.96Å; I61-Y188 HydrophobicContact CD1-CE1 4.49Å; I61-Y188 HydrophobicContact CD1-CG 3.42Å; I61-Y188 VanDerWaalsContact CD1-CG 3.42Å; I61-Y188 HydrophobicContact CG1-CD1 4.18Å; I61-Y188 HydrophobicContact CG1-CG 4.3Å; I61-Y188 HydrophobicContact CG2-CD1 4.18Å; I61-Y188 HydrophobicContact CG2-CD2 4.15Å; I61-Y188 HydrophobicContact CG2-CE1 3.83Å; I61-Y188 HydrophobicContact CG2-CE2 3.81Å; I61-Y188 HydrophobicContact CG2-CG 4.32Å
62A96.3Very high96Very high0 Ų018.5 Ų18.50%010%0.1CC..EExtended strand (participates in β ladder)trans-118.1111.6172.200000108.7F35 V53 V55 M78 Q85 L86 V87F35-A62 HydrophobicContact CB-CB 4.34Å; F35-A62 HydrophobicContact CD1-CB 3.99Å; F35-A62 WeakPolarHBondContact O-CA 3.38Å; V53-A62 HydrophobicContact CG1-CB 3.86Å; V55-A62 HydrophobicContact CG2-CB 4.33Å; A62-M78 HydrophobicContact CB-SD 4.03Å; A62-Q85 PolarHBondContact N-O 2.82Å; A62-L86 HydrophobicContact CB-CD2 3.84Å; A62-L86 WeakPolarHBondContact O-CA 3.43Å; A62-V87 PolarHBondContact O-N 2.85Å
63Q97.1Very high96Very high8 Ų821.1 Ų21.14%0.03712%0.115CC..EExtended strand (participates in β ladder)trans-116.6130.7-179-178.2166-32.400111.8F35 W36 N37 D65 V87 N89 Y188F35-Q63 PolarHBondContact O-N 2.83Å; W36-Q63 CarbonylContact C-O 3.45Å; W36-Q63 WeakPolarHBondContact CA-O 3.33Å; N37-Q63 PolarHBondContact N-O 2.83Å; Q63-D65 WeakPolarHBondContact CG-OD1 3.35Å; Q63-D65 PolarHBondContact NE2-OD1 2.87Å; Q63-D65 PolarHBondContact NE2-OD2 2.84Å; Q63-V87 CarbonylContact C-O 3.46Å; Q63-V87 VanDerWaalsContact CA-O 3.31Å; Q63-V87 WeakPolarHBondContact CA-O 3.2Å; Q63-V87 HydrophobicContact CG-CB 4.47Å; Q63-N89 PolarHBondContact NE2-ND2 2.87Å; Q63-Y188 VanDerWaalsContact OE1-CZ 3.29Å; Q63-Y188 PolarHBondContact OE1-OH 3.34Å
64N98Very high96Very high0 Ų022.3 Ų22.30%013%0.128CC..EExtended strand (participates in β ladder)trans-113.5111.8168.6177.960.9000110.9N37 G66 M68 M78 V87 N88 N89 G90 T91N37-N64 PolarHBondContact ND2-OD1 2.8Å; N64-G66 PolarHBondContact ND2-O 2.77Å; N64-G66 VanDerWaalsContact ND2-O 3.12Å; N64-G66 PolarHBondContact OD1-O 2.91Å; N64-M68 HydrophobicContact CB-CG 4.41Å; N64-M68 HydrophobicContact CB-SD 4.09Å; N64-M78 HydrophobicContact CB-CE 4.08Å; N64-V87 PolarHBondContact N-O 2.86Å; N64-N88 PolarHBondContact ND2-OD1 2.95Å; N64-N88 CarbonylContact O-C 3.51Å; N64-N88 PolarHBondContact O-OD1 3.25Å; N64-N89 PolarHBondContact O-N 2.77Å; N64-G90 PolarHBondContact O-N 2.94Å; N64-T91 PolarHBondContact ND2-O 3.18Å
65D96.6Very high96.1Very high23 Ų2319.4 Ų19.412%0.12312%0.115CC..SBendtrans-102.5-22.6168.5-58.1-23.2000111.9W36 N37 D39 Q63 N89 G90W36-D65 PolarHBondContact NE1-OD2 2.81Å; N37-D65 WeakPolarHBondContact O-CA 3.31Å; N37-D65 PolarHBondContact O-N 3.34Å; D39-D65 VanDerWaalsContact OD1-CB 3.24Å; D39-D65 WeakPolarHBondContact OD1-CB 3.43Å; Q63-D65 WeakPolarHBondContact CG-OD1 3.35Å; Q63-D65 PolarHBondContact NE2-OD1 2.87Å; Q63-D65 PolarHBondContact NE2-OD2 2.84Å; D65-N89 VanDerWaalsContact OD1-CB 3.31Å; D65-N89 WeakPolarHBondContact OD1-CB 3.35Å; D65-N89 PolarHBondContact OD1-ND2 2.92Å; D65-G90 WeakPolarHBondContact O-CA 3.36Å
66G97.1Very high96.3Very high2 Ų219.9 Ų19.92%0.02112%0.118CC..SBendtrans-87.6-141.5174.800000114.5N37 Q38 G41 N64 G90 T91N37-G66 PolarHBondContact O-N 3Å; N37-G66 VanDerWaalsContact O-N 3.1Å; Q38-G66 WeakPolarHBondContact O-CA 3.31Å; Q38-G66 PolarHBondContact O-N 2.8Å; Q38-G66 VanDerWaalsContact O-N 3.12Å; G41-G66 CarbonylContact O-C 3.48Å; G41-G66 WeakPolarHBondContact O-CA 3.38Å; N64-G66 PolarHBondContact ND2-O 2.77Å; N64-G66 VanDerWaalsContact ND2-O 3.12Å; N64-G66 PolarHBondContact OD1-O 2.91Å; G66-G90 CarbonylContact O-C 3.52Å; G66-G90 WeakPolarHBondContact O-CA 3.36Å; G66-T91 PolarHBondContact O-N 2.77Å
67I98.2Very high96.7Very high66 Ų6618.5 Ų18.534%0.33811%0.109SC..EExtended strand (participates in β ladder)trans-115127.5-178.1-56.9175.7000110.6N37 G41 V42 I43 T91N37-I67 PolarHBondContact ND2-N 2.86Å; N37-I67 PolarHBondContact ND2-O 2.79Å; G41-I67 PolarHBondContact O-N 3.26Å; V42-I67 CarbonylContact C-O 3.57Å; V42-I67 WeakPolarHBondContact CA-O 3.25Å; V42-I67 HydrophobicContact CG2-CB 4.42Å; I43-I67 PolarHBondContact N-O 2.92Å; I67-T91 CarbonylContact C-O 3.51Å; I67-T91 WeakPolarHBondContact CA-O 3.39Å
68M98.7Very high96.9Very high0 Ų016.1 Ų16.10%010%0.098CC..EExtended strand (participates in β ladder)trans-111.7116.4165.1-63.4-174.678.200110.1I43 A52 V53 N64 I70 A77 M78 T91 I92 N93I43-M68 HydrophobicContact CB-CG 4.26Å; I43-M68 HydrophobicContact CD1-CE 4.31Å; I43-M68 HydrophobicContact CD1-CG 4.26Å; I43-M68 HydrophobicContact CG2-CE 4.4Å; I43-M68 CarbonylContact O-C 3.58Å; A52-M68 HydrophobicContact CB-CE 3.89Å; V53-M68 HydrophobicContact CG2-CE 3.95Å; N64-M68 HydrophobicContact CB-CG 4.41Å; N64-M68 HydrophobicContact CB-SD 4.09Å; M68-I70 HydrophobicContact CB-CD1 4.18Å; M68-I70 HydrophobicContact CE-CD1 4.21Å; M68-A77 HydrophobicContact CE-CB 4.46Å; M68-M78 HydrophobicContact CE-CG 4.43Å; M68-M78 HydrophobicContact SD-CG 4.14Å; M68-M78 HydrophobicContact SD-SD 4.42Å; M68-T91 PolarHBondContact N-O 3.27Å; M68-I92 HydrophobicContact CB-CG1 4.37Å; M68-I92 CarbonylContact O-C 3.55Å; M68-I92 WeakPolarHBondContact O-CA 3.48Å; M68-N93 PolarHBondContact O-N 3.22Å
69N98.2Very high97.2Very high47 Ų4715.1 Ų15.125%0.2519%0.091SC..EExtended strand (participates in β ladder)trans-99.1114.6171.6-59.4-48000108.9I43 N44 F45 N93I43-N69 PolarHBondContact O-N 2.84Å; N44-N69 PolarHBondContact OD1-ND2 2.83Å; F45-N69 PolarHBondContact N-O 2.87Å; N69-N93 PolarHBondContact OD1-ND2 2.74Å
70I98.4Very high97.4Very high1 Ų113.3 Ų13.31%0.0058%0.081CC..EExtended strand (participates in β ladder)trans-112.7123.4-174-51.9-56.9000109.2F45 A52 M68 A75 A77 I92 N93 L94 G95 M104F45-I70 HydrophobicContact CB-CD1 3.91Å; F45-I70 HydrophobicContact CD1-CD1 4.48Å; F45-I70 HydrophobicContact CD1-CG2 4.24Å; A52-I70 HydrophobicContact CB-CD1 3.97Å; M68-I70 HydrophobicContact CB-CD1 4.18Å; M68-I70 HydrophobicContact CE-CD1 4.21Å; I70-A75 HydrophobicContact CG2-CB 3.69Å; I70-A77 HydrophobicContact CD1-CB 3.79Å; I70-A77 HydrophobicContact CG1-CB 3.54Å; I70-I92 HydrophobicContact CG1-CG2 4.28Å; I70-N93 WeakPolarHBondContact CB-O 3.46Å; I70-N93 PolarHBondContact N-O 3.1Å; I70-L94 HydrophobicContact CB-CD2 4.12Å; I70-L94 HydrophobicContact CG1-CD2 4.31Å; I70-L94 HydrophobicContact CG2-CD2 4.41Å; I70-G95 WeakPolarHBondContact O-CA 3.21Å; I70-G95 PolarHBondContact O-N 2.8Å; I70-M104 HydrophobicContact CG2-SD 4.22Å
71S96.7Very high97.4Very high29 Ų2913.6 Ų13.620%0.2038%0.082CC..EExtended strand (participates in β ladder)trans-128.1158.3174.7-62.20000110.1F45 D46 H47F45-S71 PolarHBondContact O-N 2.75Å; D46-S71 WeakPolarHBondContact CA-O 3.45Å; H47-S71 PolarHBondContact N-O 3.22Å; H47-S71 VanDerWaalsContact N-O 3.13Å
72G96.4Very high97.4Very high0 Ų017 Ų170%010%0.097CC..SBendtrans111.1136.6-176.300000113.2D48 G74 A75 D101 M104D48-G72 VanDerWaalsContact OD1-CA 3.25Å; D48-G72 WeakPolarHBondContact OD1-CA 3.28Å; G72-G74 PolarHBondContact O-N 3.2Å; G72-A75 VanDerWaalsContact O-CB 3.25Å; G72-A75 WeakPolarHBondContact O-CB 3.04Å; G72-A75 PolarHBondContact O-N 3.35Å; G72-A75 VanDerWaalsContact O-N 3.13Å; G72-D101 PolarHBondContact N-OD2 3.04Å; G72-M104 WeakPolarHBondContact O-CG 3.45Å
73T97.9Very high97.3Very high54 Ų5418.8 Ų18.833%0.33111%0.107SC..THydrogen-bonded Turntrans-65121.8178.8-66.90000110.6D48 S49 A75 D101 T102D48-T73 CarbonylContact C-O 3.56Å; D48-T73 WeakPolarHBondContact CA-O 3.14Å; D48-T73 PolarHBondContact OD1-N 2.9Å; S49-T73 PolarHBondContact N-O 3.32Å; T73-A75 VanDerWaalsContact C-N 3.32Å; T73-D101 PolarHBondContact OG1-OD1 2.66Å; T73-T102 CarbonylContact C-O 3.57Å; T73-T102 VanDerWaalsContact CA-O 3.31Å; T73-T102 WeakPolarHBondContact CA-O 3.22Å
74G97.1Very high97.2Very high25 Ų2518.4 Ų18.426%0.25811%0.105SC..THydrogen-bonded Turntrans75.414.8-17700000114.8G72 T102 G103G72-G74 PolarHBondContact O-N 3.2Å; G74-T102 PolarHBondContact N-O 2.68Å; G74-G103 WeakPolarHBondContact CA-O 3.36Å
75A98.1Very high97.1Very high0 Ų020 Ų200%011%0.112CC..  trans-69.3148.4178.100000112.6F45 A50 I70 G72 T73 M104 I105F45-A75 HydrophobicContact CD1-CB 4.49Å; F45-A75 HydrophobicContact CE1-CB 4.12Å; A50-A75 CarbonylContact O-C 3.51Å; A50-A75 VanDerWaalsContact O-CA 3.27Å; A50-A75 WeakPolarHBondContact O-CA 3.35Å; I70-A75 HydrophobicContact CG2-CB 3.69Å; G72-A75 VanDerWaalsContact O-CB 3.25Å; G72-A75 WeakPolarHBondContact O-CB 3.04Å; G72-A75 PolarHBondContact O-N 3.35Å; G72-A75 VanDerWaalsContact O-N 3.13Å; T73-A75 VanDerWaalsContact C-N 3.32Å; A75-M104 HydrophobicContact CB-CG 4.11Å; A75-M104 HydrophobicContact CB-SD 4.44Å; A75-M104 CarbonylContact O-C 3.52Å; A75-M104 VanDerWaalsContact O-CA 3.23Å; A75-M104 WeakPolarHBondContact O-CA 3.31Å; A75-I105 PolarHBondContact O-N 3.34Å
76V98.6Very high97.2Very high10 Ų1018.9 Ų18.96%0.06111%0.107CC..EExtended strand (participates in β ladder)trans-120.8131.6176.1-173.50000109.9A50 S51 A52 M78 E79 I105 Q108A50-V76 PolarHBondContact O-N 3.09Å; S51-V76 CarbonylContact C-O 3.55Å; S51-V76 WeakPolarHBondContact CA-O 3.24Å; A52-V76 PolarHBondContact N-O 3.44Å; V76-M78 WeakPolarHBondContact CG1-O 3.35Å; V76-E79 HydrophobicContact CG1-CB 4.14Å; V76-I105 CarbonylContact C-O 3.52Å; V76-I105 VanDerWaalsContact CA-O 3.27Å; V76-I105 WeakPolarHBondContact CA-O 3.23Å; V76-I105 HydrophobicContact CG1-CB 4.24Å; V76-I105 HydrophobicContact CG1-CG2 4.47Å; V76-I105 HydrophobicContact CG2-CB 4.18Å; V76-Q108 HydrophobicContact CG1-CB 3.83Å
77A98.6Very high97.2Very high0 Ų018.9 Ų18.90%011%0.106CC..EExtended strand (participates in β ladder)trans-69.7-57.1178.300000111.1A52 V53 M68 I70 I92 I105 G106A52-A77 WeakPolarHBondContact CB-O 3.28Å; V53-A77 PolarHBondContact N-O 2.88Å; M68-A77 HydrophobicContact CE-CB 4.46Å; I70-A77 HydrophobicContact CD1-CB 3.79Å; I70-A77 HydrophobicContact CG1-CB 3.54Å; A77-I92 HydrophobicContact CB-CD1 4.33Å; A77-I92 HydrophobicContact CB-CG2 3.73Å; A77-I105 PolarHBondContact N-O 2.85Å; A77-G106 WeakPolarHBondContact CB-O 3.32Å; A77-G106 PolarHBondContact N-O 2.86Å
78M98.5Very high97.2Very high0 Ų015.8 Ų15.80%09%0.09CC..EExtended strand (participates in β ladder)trans-130.6127177.7-61.9-170.8-85.800110.7V53 A62 N64 M68 V76 L86 N88 I92 G106 M107 Q108V53-M78 HydrophobicContact CB-CG 4.13Å; V53-M78 HydrophobicContact CG2-CG 4.44Å; V53-M78 CarbonylContact O-C 3.59Å; V53-M78 WeakPolarHBondContact O-CA 3.2Å; A62-M78 HydrophobicContact CB-SD 4.03Å; N64-M78 HydrophobicContact CB-CE 4.08Å; M68-M78 HydrophobicContact CE-CG 4.43Å; M68-M78 HydrophobicContact SD-CG 4.14Å; M68-M78 HydrophobicContact SD-SD 4.42Å; V76-M78 WeakPolarHBondContact CG1-O 3.35Å; M78-L86 HydrophobicContact CB-CD1 4.21Å; M78-L86 HydrophobicContact CB-CD2 4.37Å; M78-N88 HydrophobicContact CE-CB 4.21Å; M78-I92 HydrophobicContact CE-CD1 3.75Å; M78-G106 PolarHBondContact N-O 2.84Å; M78-G106 VanDerWaalsContact N-O 3.07Å; M78-M107 HydrophobicContact CB-CG 4.34Å; M78-M107 HydrophobicContact CE-CG 3.97Å; M78-M107 HydrophobicContact CE-SD 3.6Å; M78-M107 VanDerWaalsContact CE-SD 3.6Å; M78-M107 CarbonylContact O-C 3.5Å; M78-M107 VanDerWaalsContact O-CA 3.31Å; M78-M107 WeakPolarHBondContact O-CA 3.47Å; M78-Q108 PolarHBondContact O-N 2.79Å
79E98.1Very high97.1Very high10 Ų1019 Ų195%0.04711%0.107CC..EExtended strand (participates in β ladder)trans-123.6130.1178.8-174.6-172.4177.600109.9S51 V53 K54 V55 V76 Q108S51-E79 WeakPolarHBondContact CB-OE2 3.3Å; S51-E79 PolarHBondContact OG-OE2 2.86Å; V53-E79 PolarHBondContact O-N 2.8Å; K54-E79 CarbonylContact C-O 3.58Å; K54-E79 WeakPolarHBondContact CA-O 3.44Å; K54-E79 WeakPolarHBondContact CD-OE2 3.47Å; K54-E79 IonicContact NZ-OE1 3.33Å; K54-E79 PolarHBondContact NZ-OE1 2.98Å; K54-E79 IonicContact NZ-OE2 2.66Å; K54-E79 PolarHBondContact NZ-OE2 2.9Å; V55-E79 WeakPolarHBondContact CG2-O 3.44Å; V55-E79 PolarHBondContact N-O 2.93Å; V76-E79 HydrophobicContact CG1-CB 4.14Å; E79-Q108 CarbonylContact C-O 3.57Å; E79-Q108 VanDerWaalsContact CA-O 3.32Å; E79-Q108 WeakPolarHBondContact CA-O 3.34Å; E79-Q108 HydrophobicContact CG-CB 4.5Å
80G96.5Very high97Very high0 Ų017.2 Ų17.20%010%0.1CC..EExtended strand (participates in β ladder)trans-129.6149.9-17800000112.3V55 Q108 L109 D110V55-G80 WeakPolarHBondContact O-CA 3.22Å; G80-Q108 PolarHBondContact N-O 2.9Å; G80-L109 CarbonylContact O-C 3.48Å; G80-L109 WeakPolarHBondContact O-CA 3.45Å; G80-D110 PolarHBondContact O-N 3.47Å
81D94.7Very high97Very high8 Ų819 Ų194%0.04311%0.111CC..  trans-130.4177.8171.6-159.2-4.8000109V55 T56 N83 A84 D110 N112 A113V55-D81 PolarHBondContact O-N 3.35Å; V55-D81 VanDerWaalsContact O-N 3.07Å; T56-D81 VanDerWaalsContact CA-CB 3.46Å; T56-D81 HydrophobicContact CG2-CB 4.19Å; D81-N83 PolarHBondContact O-N 3.36Å; D81-A84 WeakPolarHBondContact O-CB 3.14Å; D81-A84 PolarHBondContact O-N 3.33Å; D81-D110 HydrophobicContact CB-CB 4.03Å; D81-N112 WeakPolarHBondContact OD1-CA 3.08Å; D81-N112 WeakPolarHBondContact OD1-CB 3.29Å; D81-N112 PolarHBondContact OD1-N 3.04Å; D81-N112 PolarHBondContact OD2-ND2 2.92Å; D81-N112 VanDerWaalsContact OD2-ND2 3.1Å; D81-A113 PolarHBondContact OD1-N 2.78Å
82K94.9Very high97.1Very high73 Ų7317.6 Ų17.632%0.31710%0.102SC..THydrogen-bonded Turntrans52.6-130.9180-52.3-56.8177.4-170.10110.8A84 A113 T114 A117K82-A84 VanDerWaalsContact C-N 3.34Å; K82-A113 CarbonylContact O-C 3.57Å; K82-A113 WeakPolarHBondContact O-CA 3.18Å; K82-T114 VanDerWaalsContact C-OG1 3.25Å; K82-T114 PolarHBondContact O-N 3.39Å; K82-T114 PolarHBondContact O-OG1 3.17Å; K82-T114 VanDerWaalsContact O-OG1 3.12Å; K82-A117 WeakPolarHBondContact O-CB 3.49Å
83N94.5Very high97.1Very high39 Ų3918.9 Ų18.921%0.20911%0.108CC..THydrogen-bonded Turntrans-96.829.6178.265.3-35.1000112.7S58 N59 D81 T114 D116S58-N83 WeakPolarHBondContact CA-OD1 3.49Å; S58-N83 WeakPolarHBondContact CB-OD1 3.37Å; N59-N83 PolarHBondContact N-OD1 2.89Å; N59-N83 PolarHBondContact OD1-ND2 2.82Å; D81-N83 PolarHBondContact O-N 3.36Å; N83-T114 WeakPolarHBondContact CA-OG1 3.44Å; N83-T114 WeakPolarHBondContact CB-OG1 3.34Å; N83-T114 PolarHBondContact N-OG1 2.73Å; N83-D116 HydrophobicContact CB-CB 4.02Å
84A94.9Very high97.1Very high0 Ų016.3 Ų16.30%09%0.092CC..  trans-62.8144.5178.500000112V55 F60 D81 K82 A117 V118V55-A84 HydrophobicContact CG2-CB 4.11Å; F60-A84 VanDerWaalsContact O-CA 3.29Å; F60-A84 WeakPolarHBondContact O-CA 3.42Å; D81-A84 WeakPolarHBondContact O-CB 3.14Å; D81-A84 PolarHBondContact O-N 3.33Å; K82-A84 VanDerWaalsContact C-N 3.34Å; A84-A117 WeakPolarHBondContact O-CA 3.32Å; A84-V118 PolarHBondContact O-N 2.78Å
85Q96.3Very high97.1Very high33 Ų3315.2 Ų15.215%0.1548%0.081CC..EExtended strand (participates in β ladder)trans-114.2118.9173.6-56.9-171.13.500109.8F60 I61 A62 V118F60-Q85 PolarHBondContact O-N 2.82Å; I61-Q85 CarbonylContact C-O 3.53Å; I61-Q85 WeakPolarHBondContact CA-O 3.44Å; I61-Q85 HydrophobicContact CG1-CB 4.25Å; A62-Q85 PolarHBondContact N-O 2.82Å; Q85-V118 CarbonylContact C-O 3.54Å; Q85-V118 WeakPolarHBondContact CA-O 3.34Å; Q85-V118 HydrophobicContact CB-CB 4.31Å; Q85-V118 HydrophobicContact CG-CB 4.08Å; Q85-V118 HydrophobicContact CG-CG2 4.21Å
86L97.8Very high97Very high0 Ų019.4 Ų19.40%011%0.107CC..EExtended strand (participates in β ladder)trans-109.5116.1179.3-48.4-177.9000108.5V55 A62 M78 M107 Q108 V118 I119 E120V55-L86 HydrophobicContact CG2-CD2 3.68Å; A62-L86 HydrophobicContact CB-CD2 3.84Å; A62-L86 WeakPolarHBondContact O-CA 3.43Å; M78-L86 HydrophobicContact CB-CD1 4.21Å; M78-L86 HydrophobicContact CB-CD2 4.37Å; L86-M107 HydrophobicContact CB-SD 4.16Å; L86-M107 HydrophobicContact CD1-CB 4.41Å; L86-Q108 WeakPolarHBondContact CD1-O 3.46Å; L86-V118 PolarHBondContact N-O 3.1Å; L86-I119 HydrophobicContact CB-CG1 4.29Å; L86-I119 HydrophobicContact CD1-CG1 4.04Å; L86-I119 HydrophobicContact CG-CG1 4.47Å; L86-I119 CarbonylContact O-C 3.58Å; L86-I119 WeakPolarHBondContact O-CA 3.45Å; L86-E120 PolarHBondContact O-N 2.83Å
87V97.9Very high96.7Very high2 Ų223 Ų231%0.01214%0.138CC..EExtended strand (participates in β ladder)trans-125.5129.4-173.9-176.80000110.7A62 Q63 N64 E120 Y188A62-V87 PolarHBondContact O-N 2.85Å; Q63-V87 CarbonylContact C-O 3.46Å; Q63-V87 VanDerWaalsContact CA-O 3.31Å; Q63-V87 WeakPolarHBondContact CA-O 3.2Å; Q63-V87 HydrophobicContact CG-CB 4.47Å; N64-V87 PolarHBondContact N-O 2.86Å; V87-E120 CarbonylContact C-O 3.58Å; V87-E120 WeakPolarHBondContact CA-O 3.45Å; V87-E120 HydrophobicContact CG2-CB 4.26Å; V87-Y188 WeakPolarHBondContact CB-OH 3.14Å; V87-Y188 HydrophobicContact CG2-CE1 4.02Å; V87-Y188 WeakPolarHBondContact CG2-OH 3.26Å
88N97.9Very high96.3Very high0 Ų026.7 Ų26.70%018%0.176CC..EExtended strand (participates in β ladder)trans-117.5108.7172179.852.7000110.4N64 M78 G90 I92 M107 E120 N121 N122 G123 T124N64-N88 PolarHBondContact ND2-OD1 2.95Å; N64-N88 CarbonylContact O-C 3.51Å; N64-N88 PolarHBondContact O-OD1 3.25Å; M78-N88 HydrophobicContact CE-CB 4.21Å; N88-G90 PolarHBondContact OD1-N 2.8Å; N88-I92 HydrophobicContact CB-CD1 3.95Å; N88-M107 HydrophobicContact CB-CE 3.96Å; N88-M107 HydrophobicContact CB-SD 4.09Å; N88-E120 PolarHBondContact N-O 2.76Å; N88-N121 PolarHBondContact ND2-OD1 3.41Å; N88-N122 CarbonylContact O-C 3.56Å; N88-N122 PolarHBondContact O-N 3.06Å; N88-G123 PolarHBondContact O-N 3.45Å; N88-T124 PolarHBondContact ND2-O 2.92Å
89N96.2Very high96.2Very high67 Ų6728 Ų2836%0.35818%0.184SC..SBendtrans-100.4-17.2167.3-56.5-43.1000112.2Q63 N64 D65 N122 G123Q63-N89 PolarHBondContact NE2-ND2 2.87Å; N64-N89 PolarHBondContact O-N 2.77Å; D65-N89 VanDerWaalsContact OD1-CB 3.31Å; D65-N89 WeakPolarHBondContact OD1-CB 3.35Å; D65-N89 PolarHBondContact OD1-ND2 2.92Å; N89-N122 WeakPolarHBondContact OD1-CB 3.36Å; N89-N122 PolarHBondContact OD1-ND2 2.92Å; N89-N122 VanDerWaalsContact OD1-ND2 3.16Å; N89-G123 WeakPolarHBondContact O-CA 3.44Å
90G96.4Very high96.1Very high10 Ų1033.7 Ų33.710%0.10322%0.219CC..SBendtrans-92.3-135.8179.900000113.8N64 D65 G66 N88 G123 T124N64-G90 PolarHBondContact O-N 2.94Å; D65-G90 WeakPolarHBondContact O-CA 3.36Å; G66-G90 CarbonylContact O-C 3.52Å; G66-G90 WeakPolarHBondContact O-CA 3.36Å; N88-G90 PolarHBondContact OD1-N 2.8Å; G90-G123 CarbonylContact O-C 3.53Å; G90-G123 VanDerWaalsContact O-CA 3.29Å; G90-G123 WeakPolarHBondContact O-CA 3.36Å; G90-T124 PolarHBondContact O-N 2.84Å
91T98Very high96.1Very high39 Ų3935 Ų3524%0.23923%0.227CC..EExtended strand (participates in β ladder)trans-124131.2178.5-590000111.9N64 G66 I67 M68 T124N64-T91 PolarHBondContact ND2-O 3.18Å; G66-T91 PolarHBondContact O-N 2.77Å; I67-T91 CarbonylContact C-O 3.51Å; I67-T91 WeakPolarHBondContact CA-O 3.39Å; M68-T91 PolarHBondContact N-O 3.27Å; T91-T124 CarbonylContact C-O 3.57Å; T91-T124 VanDerWaalsContact CA-O 3.31Å; T91-T124 WeakPolarHBondContact CA-O 3.31Å
92I98.8Very high96.2Very high0 Ų036.8 Ų36.80%024%0.238CC..EExtended strand (participates in β ladder)trans-113125167-59.1171.9000108.5M68 I70 A77 M78 N88 L94 M107 T124 I125 N126M68-I92 HydrophobicContact CB-CG1 4.37Å; M68-I92 CarbonylContact O-C 3.55Å; M68-I92 WeakPolarHBondContact O-CA 3.48Å; I70-I92 HydrophobicContact CG1-CG2 4.28Å; A77-I92 HydrophobicContact CB-CD1 4.33Å; A77-I92 HydrophobicContact CB-CG2 3.73Å; M78-I92 HydrophobicContact CE-CD1 3.75Å; N88-I92 HydrophobicContact CB-CD1 3.95Å; I92-L94 HydrophobicContact CG2-CD2 3.91Å; I92-M107 HydrophobicContact CD1-CG 4.22Å; I92-T124 PolarHBondContact N-O 2.83Å; I92-I125 HydrophobicContact CB-CG1 4.27Å; I92-I125 HydrophobicContact CD1-CG1 4.47Å; I92-I125 CarbonylContact O-C 3.53Å; I92-I125 VanDerWaalsContact O-CA 3.31Å; I92-I125 WeakPolarHBondContact O-CA 3.21Å; I92-N126 PolarHBondContact O-N 3.3Å
93N98.3Very high96.3Very high26 Ų2634.4 Ų34.414%0.13923%0.234CC..EExtended strand (participates in β ladder)trans-108117.1174.7-62-49000109.4M68 N69 I70 G95 N126 F128M68-N93 PolarHBondContact O-N 3.22Å; N69-N93 PolarHBondContact OD1-ND2 2.74Å; I70-N93 WeakPolarHBondContact CB-O 3.46Å; I70-N93 PolarHBondContact N-O 3.1Å; N93-G95 PolarHBondContact O-N 2.81Å; N93-N126 WeakPolarHBondContact OD1-CB 3.31Å; N93-N126 PolarHBondContact OD1-ND2 2.86Å; N93-F128 HydrophobicContact CB-CE2 4.22Å
94L97.9Very high96.5Very high0 Ų032.6 Ų32.60%022%0.224CC..EExtended strand (participates in β ladder)trans-9294.4173.1-55.6-174.6000109.1I70 I92 M104 I125 N126 I127 F128 A129 F133I70-L94 HydrophobicContact CB-CD2 4.12Å; I70-L94 HydrophobicContact CG1-CD2 4.31Å; I70-L94 HydrophobicContact CG2-CD2 4.41Å; I92-L94 HydrophobicContact CG2-CD2 3.91Å; L94-M104 HydrophobicContact CB-CB 4.19Å; L94-M104 HydrophobicContact CB-CE 4.45Å; L94-M104 HydrophobicContact CD1-CB 4.41Å; L94-M104 HydrophobicContact CD2-CB 4.38Å; L94-I125 HydrophobicContact CD1-CG2 4.41Å; L94-I125 HydrophobicContact CG-CG2 4.43Å; L94-N126 PolarHBondContact N-O 3.38Å; L94-I127 HydrophobicContact CD1-CD1 4.46Å; L94-I127 HydrophobicContact CD1-CG1 4.15Å; L94-F128 PolarHBondContact O-N 3.31Å; L94-A129 PolarHBondContact O-N 2.88Å; L94-F133 WeakPolarHBondContact CD1-O 2.96Å
95G97.1Very high96.7Very high2 Ų232.8 Ų32.82%0.02123%0.225CC..SBendtrans78.6-173.3-173.200000113.3I70 N93 F128I70-G95 WeakPolarHBondContact O-CA 3.21Å; I70-G95 PolarHBondContact O-N 2.8Å; N93-G95 PolarHBondContact O-N 2.81Å; G95-F128 WeakPolarHBondContact O-CD2 3.42Å
96T95.9Very high96.8Very high89 Ų8931.2 Ų31.255%0.54622%0.218SC..  trans-119.2158.3169.2570000109.7G98 T99 F128T96-G98 PolarHBondContact O-N 3.47Å; T96-T99 VanDerWaalsContact O-CB 3.3Å; T96-T99 WeakPolarHBondContact O-CB 3.35Å; T96-T99 WeakPolarHBondContact O-CG2 3.46Å; T96-T99 PolarHBondContact O-N 2.78Å; T96-F128 VanDerWaalsContact C-CB 3.45Å; T96-F128 WeakPolarHBondContact O-CB 3.34Å
97A91.8Very high96.8Very high85 Ų8531.2 Ų31.270%0.70222%0.218SC*.THydrogen-bonded Turntrans-49.8124.7177.900000111.8F128A97-F128 HydrophobicContact CB-CD1 4.1Å; A97-F128 HydrophobicContact CB-CE1 4.49Å
98G90Very high96.9Very high78 Ų7832 Ų3280%0.80422%0.221SC*.THydrogen-bonded Turntrans81.510.8-178.500000115.7T96T96-G98 PolarHBondContact O-N 3.47Å
99T96.3Very high96.8Very high26 Ų2632 Ų3216%0.1622%0.221CC..  trans-58.9149174.2-173.80000112.1T96 D101 A129T96-T99 VanDerWaalsContact O-CB 3.3Å; T96-T99 WeakPolarHBondContact O-CB 3.35Å; T96-T99 WeakPolarHBondContact O-CG2 3.46Å; T96-T99 PolarHBondContact O-N 2.78Å; T99-D101 PolarHBondContact OG1-N 2.64Å; T99-D101 VanDerWaalsContact OG1-N 3.11Å; T99-D101 PolarHBondContact OG1-OD2 3.26Å; T99-A129 HydrophobicContact CG2-CB 3.76Å
100T95.8Very high96.8Very high130 Ų13030.4 Ų30.480%0.79821%0.213SC*.  trans-92.2-9.4170.652.60000113.2
101D96.3Very high96.8Very high29 Ų2932.5 Ų32.516%0.15523%0.229CC..  trans-65.3148.9176.1-63.8-34.2000110.7G72 T73 T99 M104 A129G72-D101 PolarHBondContact N-OD2 3.04Å; T73-D101 PolarHBondContact OG1-OD1 2.66Å; T99-D101 PolarHBondContact OG1-N 2.64Å; T99-D101 VanDerWaalsContact OG1-N 3.11Å; T99-D101 PolarHBondContact OG1-OD2 3.26Å; D101-M104 HydrophobicContact CB-CE 3.93Å; D101-A129 WeakPolarHBondContact O-CB 3.35Å
102T97.6Very high96.6Very high45 Ų4535 Ų3528%0.27624%0.241SC..BIsolated β-bridgetrans-137.5168.8179.2680000111.4T73 G74 M104 N130T73-T102 CarbonylContact C-O 3.57Å; T73-T102 VanDerWaalsContact CA-O 3.31Å; T73-T102 WeakPolarHBondContact CA-O 3.22Å; G74-T102 PolarHBondContact N-O 2.68Å; T102-M104 VanDerWaalsContact C-N 3.31Å; T102-M104 PolarHBondContact O-N 2.77Å; T102-N130 VanDerWaalsContact CA-O 3.24Å; T102-N130 WeakPolarHBondContact CA-O 3.23Å; T102-N130 WeakPolarHBondContact CB-O 3.44Å; T102-N130 HydrophobicContact CG2-CB 4.05Å
103G97.2Very high96.5Very high23 Ų2335.4 Ų35.424%0.23724%0.244CC..  trans75.912169.600000115.9G74 N130 D131 S132G74-G103 WeakPolarHBondContact CA-O 3.36Å; G103-N130 PolarHBondContact N-O 2.92Å; G103-N130 VanDerWaalsContact N-O 3.14Å; G103-D131 WeakPolarHBondContact CA-O 3.33Å; G103-D131 PolarHBondContact N-O 3.31Å; G103-S132 PolarHBondContact N-OG 2.99Å
104M98.5Very high96.3Very high0 Ų036.6 Ų36.60%025%0.253CS..  trans-74.2149.8-176.4-73.8-174.8-79.600112.5I70 G72 A75 L94 D101 T102 A129 S132 F133I70-M104 HydrophobicContact CG2-SD 4.22Å; G72-M104 WeakPolarHBondContact O-CG 3.45Å; A75-M104 HydrophobicContact CB-CG 4.11Å; A75-M104 HydrophobicContact CB-SD 4.44Å; A75-M104 CarbonylContact O-C 3.52Å; A75-M104 VanDerWaalsContact O-CA 3.23Å; A75-M104 WeakPolarHBondContact O-CA 3.31Å; L94-M104 HydrophobicContact CB-CB 4.19Å; L94-M104 HydrophobicContact CB-CE 4.45Å; L94-M104 HydrophobicContact CD1-CB 4.41Å; L94-M104 HydrophobicContact CD2-CB 4.38Å; D101-M104 HydrophobicContact CB-CE 3.93Å; T102-M104 VanDerWaalsContact C-N 3.31Å; T102-M104 PolarHBondContact O-N 2.77Å; M104-A129 HydrophobicContact CE-CB 3.11Å; M104-S132 PolarHBondContact N-OG 3.3Å; M104-S132 CarbonylContact O-C 3.57Å; M104-S132 WeakPolarHBondContact O-CA 3.18Å; M104-S132 VanDerWaalsContact O-CB 3.27Å; M104-S132 WeakPolarHBondContact O-CB 3.36Å; M104-F133 PolarHBondContact O-N 3.04Å
105I98.7Very high96.1Very high4 Ų439.3 Ų39.32%0.02128%0.275CS..EExtended strand (participates in β ladder)trans-126.2133.8178.3-52.3-65.1000110.8A75 V76 A77 M107 Q108 F133 K163A75-I105 PolarHBondContact O-N 3.34Å; V76-I105 CarbonylContact C-O 3.52Å; V76-I105 VanDerWaalsContact CA-O 3.27Å; V76-I105 WeakPolarHBondContact CA-O 3.23Å; V76-I105 HydrophobicContact CG1-CB 4.24Å; V76-I105 HydrophobicContact CG1-CG2 4.47Å; V76-I105 HydrophobicContact CG2-CB 4.18Å; A77-I105 PolarHBondContact N-O 2.85Å; I105-M107 WeakPolarHBondContact CG2-O 3.45Å; I105-Q108 HydrophobicContact CG2-CB 4.11Å; I105-F133 VanDerWaalsContact CA-O 3.28Å; I105-F133 WeakPolarHBondContact CA-O 3.35Å; I105-F133 HydrophobicContact CD1-CB 3.8Å; I105-F133 HydrophobicContact CD1-CD2 4.01Å; I105-F133 HydrophobicContact CD1-CG 4.37Å; I105-K163 HydrophobicContact CD1-CB 4.43Å; I105-K163 HydrophobicContact CD1-CD 4.05Å
106G98.4Very high96Very high0 Ų044.7 Ų44.70%030%0.303CS..EExtended strand (participates in β ladder)trans-66.2-68173.300000111.6A77 M78 F133 A134A77-G106 WeakPolarHBondContact CB-O 3.32Å; A77-G106 PolarHBondContact N-O 2.86Å; M78-G106 PolarHBondContact N-O 2.84Å; M78-G106 VanDerWaalsContact N-O 3.07Å; G106-F133 PolarHBondContact N-O 3.24Å; G106-A134 CarbonylContact C-O 3.56Å; G106-A134 WeakPolarHBondContact CA-O 3.28Å; G106-A134 PolarHBondContact N-O 2.84Å
107M98.7Very high96Very high0 Ų040.4 Ų40.40%028%0.277CS..EExtended strand (participates in β ladder)trans-129.7136180-59.8-171.4-81.500111M78 L86 N88 I92 I105 I119 N121 I125 A134 F135 S136M78-M107 HydrophobicContact CB-CG 4.34Å; M78-M107 HydrophobicContact CE-CG 3.97Å; M78-M107 HydrophobicContact CE-SD 3.6Å; M78-M107 VanDerWaalsContact CE-SD 3.6Å; M78-M107 CarbonylContact O-C 3.5Å; M78-M107 VanDerWaalsContact O-CA 3.31Å; M78-M107 WeakPolarHBondContact O-CA 3.47Å; L86-M107 HydrophobicContact CB-SD 4.16Å; L86-M107 HydrophobicContact CD1-CB 4.41Å; N88-M107 HydrophobicContact CB-CE 3.96Å; N88-M107 HydrophobicContact CB-SD 4.09Å; I92-M107 HydrophobicContact CD1-CG 4.22Å; I105-M107 WeakPolarHBondContact CG2-O 3.45Å; M107-I119 HydrophobicContact CB-CD1 3.96Å; M107-I119 HydrophobicContact CB-CG1 4.07Å; M107-I119 HydrophobicContact CB-CG2 3.74Å; M107-I119 HydrophobicContact CE-CG2 3.62Å; M107-I119 HydrophobicContact CG-CG2 4.46Å; M107-I119 HydrophobicContact SD-CG2 4.05Å; M107-N121 HydrophobicContact CE-CB 3.7Å; M107-I125 HydrophobicContact CE-CD1 4.13Å; M107-A134 PolarHBondContact N-O 2.81Å; M107-F135 HydrophobicContact CB-CD1 4.3Å; M107-F135 HydrophobicContact CE-CD1 4.2Å; M107-F135 HydrophobicContact CE-CE1 3.6Å; M107-F135 CarbonylContact O-C 3.47Å; M107-F135 VanDerWaalsContact O-CA 3.28Å; M107-F135 WeakPolarHBondContact O-CA 3.25Å; M107-S136 PolarHBondContact O-N 2.92Å
108Q98.4Very high96.2Very high18 Ų1836.5 Ų36.58%0.08425%0.245CC..EExtended strand (participates in β ladder)trans-133.4132.4-175.9-177.1168.6-85.900112.9V76 M78 E79 G80 L86 I105 S136 L138V76-Q108 HydrophobicContact CG1-CB 3.83Å; M78-Q108 PolarHBondContact O-N 2.79Å; E79-Q108 CarbonylContact C-O 3.57Å; E79-Q108 VanDerWaalsContact CA-O 3.32Å; E79-Q108 WeakPolarHBondContact CA-O 3.34Å; E79-Q108 HydrophobicContact CG-CB 4.5Å; G80-Q108 PolarHBondContact N-O 2.9Å; L86-Q108 WeakPolarHBondContact CD1-O 3.46Å; I105-Q108 HydrophobicContact CG2-CB 4.11Å; Q108-S136 CarbonylContact C-O 3.55Å; Q108-S136 VanDerWaalsContact CA-O 3.27Å; Q108-S136 WeakPolarHBondContact CA-O 3.44Å; Q108-S136 PolarHBondContact OE1-OG 2.99Å; Q108-L138 HydrophobicContact CG-CD1 4.49Å; Q108-L138 HydrophobicContact CG-CG 4.24Å
109L97.8Very high96.6Very high0 Ų032.8 Ų32.80%021%0.206CC..EExtended strand (participates in β ladder)trans-94.1129.5161.9-67.3-179.5000109.8G80 A113 A117 I119 S136 V137 L138G80-L109 CarbonylContact O-C 3.48Å; G80-L109 WeakPolarHBondContact O-CA 3.45Å; L109-A113 HydrophobicContact CB-CB 4.06Å; L109-A113 HydrophobicContact CD1-CB 4.35Å; L109-A117 HydrophobicContact CD1-CB 3.83Å; L109-A117 HydrophobicContact CD2-CB 3.9Å; L109-I119 HydrophobicContact CD1-CG1 4.49Å; L109-I119 HydrophobicContact CD2-CD1 4.47Å; L109-I119 HydrophobicContact CD2-CG1 4.2Å; L109-I119 HydrophobicContact CG-CD1 3.78Å; L109-I119 HydrophobicContact CG-CG1 3.91Å; L109-S136 PolarHBondContact N-O 2.76Å; L109-V137 HydrophobicContact CB-CG1 4.38Å; L109-V137 HydrophobicContact CB-CG2 4.46Å; L109-V137 HydrophobicContact CD1-CG2 4.49Å; L109-L138 PolarHBondContact O-N 2.75Å
110D95.6Very high96.5Very high35 Ų3531.9 Ų31.919%0.18720%0.2CC..  trans-76.4174176.7-155.2-7.9000111.4G80 D81 N112 A113G80-D110 PolarHBondContact O-N 3.47Å; D81-D110 HydrophobicContact CB-CB 4.03Å; D110-N112 VanDerWaalsContact C-N 3.26Å; D110-N112 PolarHBondContact O-N 2.78Å; D110-A113 WeakPolarHBondContact O-CB 3.49Å; D110-A113 PolarHBondContact O-N 2.83Å
111A95.2Very high96.5Very high54 Ų5425.7 Ų25.745%0.44616%0.162SC..THydrogen-bonded Turntrans-65.6-22.1-169.300000114.6L138A111-L138 HydrophobicContact CB-CB 4.39Å
112N94.9Very high96.4Very high92 Ų9226.6 Ų26.649%0.49217%0.167SC..THydrogen-bonded Turntrans-102.816.8-178.4-39.4-74000113.5D81 D110D81-N112 WeakPolarHBondContact OD1-CA 3.08Å; D81-N112 WeakPolarHBondContact OD1-CB 3.29Å; D81-N112 PolarHBondContact OD1-N 3.04Å; D81-N112 PolarHBondContact OD2-ND2 2.92Å; D81-N112 VanDerWaalsContact OD2-ND2 3.1Å; D110-N112 VanDerWaalsContact C-N 3.26Å; D110-N112 PolarHBondContact O-N 2.78Å
113A95.7Very high96.2Very high8 Ų824.9 Ų24.97%0.06616%0.158CC..  trans-53.7142.1173.700000109.5D81 K82 L109 D110 A117 V141D81-A113 PolarHBondContact OD1-N 2.78Å; K82-A113 CarbonylContact O-C 3.57Å; K82-A113 WeakPolarHBondContact O-CA 3.18Å; L109-A113 HydrophobicContact CB-CB 4.06Å; L109-A113 HydrophobicContact CD1-CB 4.35Å; D110-A113 WeakPolarHBondContact O-CB 3.49Å; D110-A113 PolarHBondContact O-N 2.83Å; A113-A117 HydrophobicContact CB-CB 3.86Å; A113-V141 WeakPolarHBondContact O-CG2 3.46Å
114T95.2Very high96Very high51 Ų5125.8 Ų25.831%0.31316%0.159SC..  trans-92.5171.6175.1550000110K82 N83 D116 A117K82-T114 VanDerWaalsContact C-OG1 3.25Å; K82-T114 PolarHBondContact O-N 3.39Å; K82-T114 PolarHBondContact O-OG1 3.17Å; K82-T114 VanDerWaalsContact O-OG1 3.12Å; N83-T114 WeakPolarHBondContact CA-OG1 3.44Å; N83-T114 WeakPolarHBondContact CB-OG1 3.34Å; N83-T114 PolarHBondContact N-OG1 2.73Å; T114-D116 PolarHBondContact O-N 3.23Å; T114-A117 VanDerWaalsContact O-CB 3.29Å; T114-A117 WeakPolarHBondContact O-CB 2.94Å; T114-A117 PolarHBondContact O-N 2.73Å
115A94.1Very high96Very high57 Ų5725.8 Ų25.847%0.47116%0.159SC..THydrogen-bonded Turntrans-56.9-30.7174.900000112.5A117 H143A115-A117 VanDerWaalsContact C-N 3.28Å; A115-A117 PolarHBondContact O-N 2.66Å; A115-H143 PolarHBondContact O-CD2 3.28Å; A115-H143 VanDerWaalsContact O-CD2 3.29Å
116D94Very high95.8Very high114 Ų11427.1 Ų27.161%0.6117%0.167SC*.THydrogen-bonded Turntrans-81.11.2179.7-48.1-50.6000114.5N83 T114N83-D116 HydrophobicContact CB-CB 4.02Å; T114-D116 PolarHBondContact O-N 3.23Å
117A95.9Very high95.6Very high0 Ų027.2 Ų27.20%017%0.167CC..  trans-72.4142.2176.300000110.7K82 A84 L109 A113 T114 A115 G142 H143K82-A117 WeakPolarHBondContact O-CB 3.49Å; A84-A117 WeakPolarHBondContact O-CA 3.32Å; L109-A117 HydrophobicContact CD1-CB 3.83Å; L109-A117 HydrophobicContact CD2-CB 3.9Å; A113-A117 HydrophobicContact CB-CB 3.86Å; T114-A117 VanDerWaalsContact O-CB 3.29Å; T114-A117 WeakPolarHBondContact O-CB 2.94Å; T114-A117 PolarHBondContact O-N 2.73Å; A115-A117 VanDerWaalsContact C-N 3.28Å; A115-A117 PolarHBondContact O-N 2.66Å; A117-G142 CarbonylContact O-C 3.53Å; A117-G142 WeakPolarHBondContact O-CA 3.23Å; A117-H143 PolarHBondContact O-N 3.33Å
118V96.5Very high95.4Very high3 Ų329.9 Ų29.92%0.01818%0.179CC..EExtended strand (participates in β ladder)trans-134.4133.7-175.1-178.30000111A84 Q85 L86 E120 H143A84-V118 PolarHBondContact O-N 2.78Å; Q85-V118 CarbonylContact C-O 3.54Å; Q85-V118 WeakPolarHBondContact CA-O 3.34Å; Q85-V118 HydrophobicContact CB-CB 4.31Å; Q85-V118 HydrophobicContact CG-CB 4.08Å; Q85-V118 HydrophobicContact CG-CG2 4.21Å; L86-V118 PolarHBondContact N-O 3.1Å; V118-E120 HydrophobicContact CG1-CB 4.13Å; V118-H143 CarbonylContact C-O 3.43Å; V118-H143 WeakPolarHBondContact CA-O 3.37Å
119I97.4Very high95.3Very high0 Ų029 Ų290%018%0.175CC..EExtended strand (participates in β ladder)trans-110.7128.7155.5-73.5172.1000107.5L86 M107 L109 F135 H143 V144 V145L86-I119 HydrophobicContact CB-CG1 4.29Å; L86-I119 HydrophobicContact CD1-CG1 4.04Å; L86-I119 HydrophobicContact CG-CG1 4.47Å; L86-I119 CarbonylContact O-C 3.58Å; L86-I119 WeakPolarHBondContact O-CA 3.45Å; M107-I119 HydrophobicContact CB-CD1 3.96Å; M107-I119 HydrophobicContact CB-CG1 4.07Å; M107-I119 HydrophobicContact CB-CG2 3.74Å; M107-I119 HydrophobicContact CE-CG2 3.62Å; M107-I119 HydrophobicContact CG-CG2 4.46Å; M107-I119 HydrophobicContact SD-CG2 4.05Å; L109-I119 HydrophobicContact CD1-CG1 4.49Å; L109-I119 HydrophobicContact CD2-CD1 4.47Å; L109-I119 HydrophobicContact CD2-CG1 4.2Å; L109-I119 HydrophobicContact CG-CD1 3.78Å; L109-I119 HydrophobicContact CG-CG1 3.91Å; I119-F135 HydrophobicContact CG2-CD1 3.7Å; I119-F135 HydrophobicContact CG2-CE1 4Å; I119-F135 HydrophobicContact CG2-CG 4.45Å; I119-H143 PolarHBondContact N-O 2.83Å; I119-V144 HydrophobicContact CB-CG1 4.19Å; I119-V144 HydrophobicContact CB-CG2 4.48Å; I119-V144 HydrophobicContact CG2-CG1 4.03Å; I119-V144 WeakPolarHBondContact O-CA 3.41Å; I119-V145 PolarHBondContact O-N 3.23Å
120E95.9Very high95.1Very high7 Ų731.4 Ų31.43%0.03319%0.187CC..EExtended strand (participates in β ladder)trans-137114.5178-161.9177114.500111.2L86 V87 N88 V118 N122 V145 H184 Y185 G186L86-E120 PolarHBondContact O-N 2.83Å; V87-E120 CarbonylContact C-O 3.58Å; V87-E120 WeakPolarHBondContact CA-O 3.45Å; V87-E120 HydrophobicContact CG2-CB 4.26Å; N88-E120 PolarHBondContact N-O 2.76Å; V118-E120 HydrophobicContact CG1-CB 4.13Å; E120-N122 PolarHBondContact OE1-ND2 2.73Å; E120-V145 WeakPolarHBondContact CA-O 3.38Å; E120-V145 HydrophobicContact CB-CB 4.47Å; E120-V145 HydrophobicContact CG-CB 3.99Å; E120-V145 HydrophobicContact CG-CG1 4.02Å; E120-H184 IonicContact OE1-CE1 3.63Å; E120-H184 IonicContact OE1-CG 2.75Å; E120-H184 IonicContact OE1-ND1 3.78Å; E120-H184 PolarHBondContact OE1-ND1 3.2Å; E120-H184 WeakPolarHBondContact OE2-CA 3.25Å; E120-Y185 PolarHBondContact OE2-N 3.45Å; E120-G186 PolarHBondContact OE2-N 3.37Å
121N95.6Very high95.2Very high0 Ų033.9 Ų33.90%020%0.2CC..EExtended strand (participates in β ladder)trans-101.7114.9171.1-177.853.8000109.8N88 M107 G123 I125 F135 V145 N146 N147 G148N88-N121 PolarHBondContact ND2-OD1 3.41Å; M107-N121 HydrophobicContact CE-CB 3.7Å; N121-G123 PolarHBondContact ND2-O 3.33Å; N121-I125 HydrophobicContact CB-CD1 4.31Å; N121-F135 HydrophobicContact CB-CE1 3.94Å; N121-F135 HydrophobicContact CB-CZ 3.74Å; N121-V145 PolarHBondContact N-O 3.4Å; N121-N146 WeakPolarHBondContact CB-OD1 3.17Å; N121-N146 PolarHBondContact ND2-OD1 3.47Å; N121-N147 PolarHBondContact O-N 3.09Å; N121-G148 PolarHBondContact O-N 3.39Å
122N93.9Very high95.3Very high47 Ų4731.3 Ų31.325%0.25118%0.179SC..  trans-109.4-17.9170-61.8-45.2000112N88 N89 E120 N147 H184N88-N122 CarbonylContact O-C 3.56Å; N88-N122 PolarHBondContact O-N 3.06Å; N89-N122 WeakPolarHBondContact OD1-CB 3.36Å; N89-N122 PolarHBondContact OD1-ND2 2.92Å; N89-N122 VanDerWaalsContact OD1-ND2 3.16Å; E120-N122 PolarHBondContact OE1-ND2 2.73Å; N122-N147 WeakPolarHBondContact OD1-CB 3.36Å; N122-N147 PolarHBondContact OD1-ND2 3.49Å; N122-H184 PolarHBondContact OD1-CE1 3.33Å
123G93.1Very high95.4Very high9 Ų928.6 Ų28.69%0.09316%0.163CC..SBendtrans-93.5-141.8178.800000113.7N88 N89 G90 N121 G148 T149N88-G123 PolarHBondContact O-N 3.45Å; N89-G123 WeakPolarHBondContact O-CA 3.44Å; G90-G123 CarbonylContact O-C 3.53Å; G90-G123 VanDerWaalsContact O-CA 3.29Å; G90-G123 WeakPolarHBondContact O-CA 3.36Å; N121-G123 PolarHBondContact ND2-O 3.33Å; G123-G148 CarbonylContact O-C 3.56Å; G123-G148 WeakPolarHBondContact O-CA 3.06Å; G123-T149 PolarHBondContact O-N 3.39Å
124T93.7Very high95.4Very high43 Ų4328.2 Ų28.226%0.26416%0.16SC..EExtended strand (participates in β ladder)trans-119.2136.4179.8-57.50000111.7N88 G90 T91 I92 N126 T149 V151N88-T124 PolarHBondContact ND2-O 2.92Å; G90-T124 PolarHBondContact O-N 2.84Å; T91-T124 CarbonylContact C-O 3.57Å; T91-T124 VanDerWaalsContact CA-O 3.31Å; T91-T124 WeakPolarHBondContact CA-O 3.31Å; I92-T124 PolarHBondContact N-O 2.83Å; T124-N126 WeakPolarHBondContact CG2-OD1 3.37Å; T124-T149 CarbonylContact C-O 3.57Å; T124-T149 WeakPolarHBondContact CA-O 3.43Å; T124-V151 HydrophobicContact CG2-CG2 4.44Å
125I96.9Very high95.5Very high0 Ų025.8 Ų25.80%015%0.145CC..EExtended strand (participates in β ladder)trans-117.1116167-57.2175.5000108.4I92 L94 M107 N121 I127 A134 F135 T149 V150 V151I92-I125 HydrophobicContact CB-CG1 4.27Å; I92-I125 HydrophobicContact CD1-CG1 4.47Å; I92-I125 CarbonylContact O-C 3.53Å; I92-I125 VanDerWaalsContact O-CA 3.31Å; I92-I125 WeakPolarHBondContact O-CA 3.21Å; L94-I125 HydrophobicContact CD1-CG2 4.41Å; L94-I125 HydrophobicContact CG-CG2 4.43Å; M107-I125 HydrophobicContact CE-CD1 4.13Å; N121-I125 HydrophobicContact CB-CD1 4.31Å; I125-I127 HydrophobicContact CG2-CG1 4.36Å; I125-A134 HydrophobicContact CD1-CB 3.95Å; I125-A134 HydrophobicContact CG2-CB 4.18Å; I125-F135 HydrophobicContact CD1-CD1 4.49Å; I125-F135 HydrophobicContact CD1-CE1 3.63Å; I125-F135 HydrophobicContact CD1-CZ 4.12Å; I125-T149 PolarHBondContact N-O 3.34Å; I125-V150 HydrophobicContact CB-CG2 4.31Å; I125-V150 CarbonylContact O-C 3.53Å; I125-V150 WeakPolarHBondContact O-CA 3.34Å; I125-V151 PolarHBondContact O-N 3.37Å
126N94.4Very high95.7Very high32 Ų3223.1 Ų23.117%0.17112%0.123CC..EExtended strand (participates in β ladder)trans-99.8129.7175.8-59.3-56.7000109.9I92 N93 L94 T124 F128 V151I92-N126 PolarHBondContact O-N 3.3Å; N93-N126 WeakPolarHBondContact OD1-CB 3.31Å; N93-N126 PolarHBondContact OD1-ND2 2.86Å; L94-N126 PolarHBondContact N-O 3.38Å; T124-N126 WeakPolarHBondContact CG2-OD1 3.37Å; N126-F128 HydrophobicContact CB-CD2 4.25Å; N126-F128 HydrophobicContact CB-CE2 3.48Å; N126-F128 VanDerWaalsContact CB-CE2 3.48Å; N126-F128 HydrophobicContact CB-CZ 3.85Å; N126-V151 CarbonylContact C-O 3.54Å; N126-V151 WeakPolarHBondContact CA-O 3.23Å
127I94.2Very high95.8Very high1 Ų118 Ų181%0.00510%0.096CC..EExtended strand (participates in β ladder)trans-112.8109.8-179.9-49.1-172.6000108.9L94 I125 A134 V150 V151 I152 A153 V156L94-I127 HydrophobicContact CD1-CD1 4.46Å; L94-I127 HydrophobicContact CD1-CG1 4.15Å; I125-I127 HydrophobicContact CG2-CG1 4.36Å; I127-A134 HydrophobicContact CD1-CB 4.44Å; I127-V150 HydrophobicContact CD1-CG1 3.97Å; I127-V150 HydrophobicContact CG1-CG1 4.38Å; I127-V151 PolarHBondContact N-O 2.75Å; I127-I152 HydrophobicContact CB-CG1 4.25Å; I127-I152 HydrophobicContact CD1-CG1 4.14Å; I127-I152 HydrophobicContact CG1-CG1 4.45Å; I127-A153 PolarHBondContact O-N 3.02Å; I127-V156 HydrophobicContact CG2-CG1 4.5Å
128F96Very high95.7Very high57 Ų5721.8 Ų21.825%0.2512%0.116CC..  trans-105.4-12.5178.1-59.3-80.8000113.4N93 L94 G95 T96 A97 N126 A153 V156N93-F128 HydrophobicContact CB-CE2 4.22Å; L94-F128 PolarHBondContact O-N 3.31Å; G95-F128 WeakPolarHBondContact O-CD2 3.42Å; T96-F128 VanDerWaalsContact C-CB 3.45Å; T96-F128 WeakPolarHBondContact O-CB 3.34Å; A97-F128 HydrophobicContact CB-CD1 4.1Å; A97-F128 HydrophobicContact CB-CE1 4.49Å; N126-F128 HydrophobicContact CB-CD2 4.25Å; N126-F128 HydrophobicContact CB-CE2 3.48Å; N126-F128 VanDerWaalsContact CB-CE2 3.48Å; N126-F128 HydrophobicContact CB-CZ 3.85Å; F128-A153 HydrophobicContact CD1-CB 3.67Å; F128-A153 HydrophobicContact CE1-CB 4.14Å; F128-V156 VanDerWaalsContact O-CG2 3.31Å; F128-V156 WeakPolarHBondContact O-CG2 3.49Å
129A95.5Very high95.5Very high0 Ų022.4 Ų22.40%012%0.123CC..SBendtrans-100148.9-17900000113.2L94 T99 D101 M104 S132 V156 S159L94-A129 PolarHBondContact O-N 2.88Å; T99-A129 HydrophobicContact CG2-CB 3.76Å; D101-A129 WeakPolarHBondContact O-CB 3.35Å; M104-A129 HydrophobicContact CE-CB 3.11Å; A129-S132 WeakPolarHBondContact CB-OG 3.27Å; A129-S132 WeakPolarHBondContact O-CB 3.49Å; A129-S132 PolarHBondContact O-OG 3.34Å; A129-V156 WeakPolarHBondContact O-CG1 3.49Å; A129-S159 PolarHBondContact O-OG 2.86Å
130N94.2Very high95Very high49 Ų4929 Ų2926%0.26216%0.163SC..BIsolated β-bridgetrans-67.7158.3172.4-65.3-55.7000111.7T102 G103 S132 T157T102-N130 VanDerWaalsContact CA-O 3.24Å; T102-N130 WeakPolarHBondContact CA-O 3.23Å; T102-N130 WeakPolarHBondContact CB-O 3.44Å; T102-N130 HydrophobicContact CG2-CB 4.05Å; G103-N130 PolarHBondContact N-O 2.92Å; G103-N130 VanDerWaalsContact N-O 3.14Å; N130-S132 PolarHBondContact O-N 3.39Å; N130-S132 PolarHBondContact O-OG 2.89Å; N130-T157 CarbonylContact C-O 3.56Å; N130-T157 VanDerWaalsContact CA-O 3.24Å; N130-T157 WeakPolarHBondContact CA-O 3.48Å; N130-T157 WeakPolarHBondContact CB-O 3.31Å; N130-T157 PolarHBondContact OD1-N 2.89Å; N130-T157 PolarHBondContact OD1-O 2.8Å; N130-T157 PolarHBondContact OD1-OG1 2.98Å
131D96.4Very high94.7Very high87 Ų8731.5 Ų31.547%0.46518%0.179SC..THydrogen-bonded Turntrans51.430.8176.4-56.3-52.2000113.9G103 F133 T157 S159G103-D131 WeakPolarHBondContact CA-O 3.33Å; G103-D131 PolarHBondContact N-O 3.31Å; D131-F133 WeakPolarHBondContact O-CE2 3.35Å; D131-T157 PolarHBondContact N-O 3.26Å; D131-S159 PolarHBondContact N-OG 3.45Å
132S97Very high94.6Very high0 Ų032.8 Ų32.80%019%0.192CC..  trans-116.4148.8-170.8-61.40000111.7G103 M104 A129 N130 S159 G160G103-S132 PolarHBondContact N-OG 2.99Å; M104-S132 PolarHBondContact N-OG 3.3Å; M104-S132 CarbonylContact O-C 3.57Å; M104-S132 WeakPolarHBondContact O-CA 3.18Å; M104-S132 VanDerWaalsContact O-CB 3.27Å; M104-S132 WeakPolarHBondContact O-CB 3.36Å; A129-S132 WeakPolarHBondContact CB-OG 3.27Å; A129-S132 WeakPolarHBondContact O-CB 3.49Å; A129-S132 PolarHBondContact O-OG 3.34Å; N130-S132 PolarHBondContact O-N 3.39Å; N130-S132 PolarHBondContact O-OG 2.89Å; S132-S159 PolarHBondContact N-OG 2.8Å; S132-S159 CarbonylContact O-C 3.52Å; S132-S159 WeakPolarHBondContact O-CA 3.49Å; S132-S159 WeakPolarHBondContact O-CB 3.35Å; S132-S159 PolarHBondContact O-OG 2.99Å; S132-G160 PolarHBondContact O-N 3.29Å
133F98.1Very high94.6Very high36 Ų3633 Ų3316%0.15819%0.191CC..EExtended strand (participates in β ladder)trans-134.6147.7-170.8-57.4-95000112.2L94 M104 I105 G106 D131 F135 G158 G160 K163L94-F133 WeakPolarHBondContact CD1-O 2.96Å; M104-F133 PolarHBondContact O-N 3.04Å; I105-F133 VanDerWaalsContact CA-O 3.28Å; I105-F133 WeakPolarHBondContact CA-O 3.35Å; I105-F133 HydrophobicContact CD1-CB 3.8Å; I105-F133 HydrophobicContact CD1-CD2 4.01Å; I105-F133 HydrophobicContact CD1-CG 4.37Å; G106-F133 PolarHBondContact N-O 3.24Å; D131-F133 WeakPolarHBondContact O-CE2 3.35Å; F133-F135 VanDerWaalsContact C-N 3.35Å; F133-G158 WeakPolarHBondContact CZ-O 3.02Å; F133-G160 VanDerWaalsContact CA-O 3.27Å; F133-G160 WeakPolarHBondContact CA-O 3.48Å; F133-K163 HydrophobicContact CB-CB 4.15Å; F133-K163 VanDerWaalsContact CD1-CA 3.48Å; F133-K163 HydrophobicContact CD1-CB 4.23Å; F133-K163 HydrophobicContact CD2-CB 3.86Å; F133-K163 HydrophobicContact CD2-CD 4.47Å; F133-K163 HydrophobicContact CD2-CG 3.89Å; F133-K163 HydrophobicContact CE2-CB 4.35Å; F133-K163 HydrophobicContact CE2-CG 3.99Å; F133-K163 HydrophobicContact CG-CB 3.8Å; F133-K163 HydrophobicContact CG-CG 4.34Å; F133-K163 HydrophobicContact CZ-CG 4.49Å
134A94.7Very high94.6Very high0 Ų032.8 Ų32.80%019%0.188CC..EExtended strand (participates in β ladder)trans-65.5-41.8174.400000111.2G106 M107 I125 I127 V150 G160 L161G106-A134 CarbonylContact C-O 3.56Å; G106-A134 WeakPolarHBondContact CA-O 3.28Å; G106-A134 PolarHBondContact N-O 2.84Å; M107-A134 PolarHBondContact N-O 2.81Å; I125-A134 HydrophobicContact CD1-CB 3.95Å; I125-A134 HydrophobicContact CG2-CB 4.18Å; I127-A134 HydrophobicContact CD1-CB 4.44Å; A134-V150 HydrophobicContact CB-CB 4.41Å; A134-V150 HydrophobicContact CB-CG1 3.79Å; A134-V150 HydrophobicContact CB-CG2 3.69Å; A134-G160 PolarHBondContact N-O 2.8Å; A134-G160 VanDerWaalsContact N-O 3.15Å; A134-L161 HydrophobicContact CB-CD1 4.45Å; A134-L161 WeakPolarHBondContact CB-O 3.19Å; A134-L161 PolarHBondContact N-O 2.88Å
135F98Very high94.6Very high0 Ų030.7 Ų30.70%018%0.175CC..EExtended strand (participates in β ladder)trans-129.3156.3-175.5-44.8-53.4000113.8M107 I119 N121 I125 F133 V144 N146 V150 L161 I162 K163 V170M107-F135 HydrophobicContact CB-CD1 4.3Å; M107-F135 HydrophobicContact CE-CD1 4.2Å; M107-F135 HydrophobicContact CE-CE1 3.6Å; M107-F135 CarbonylContact O-C 3.47Å; M107-F135 VanDerWaalsContact O-CA 3.28Å; M107-F135 WeakPolarHBondContact O-CA 3.25Å; I119-F135 HydrophobicContact CG2-CD1 3.7Å; I119-F135 HydrophobicContact CG2-CE1 4Å; I119-F135 HydrophobicContact CG2-CG 4.45Å; N121-F135 HydrophobicContact CB-CE1 3.94Å; N121-F135 HydrophobicContact CB-CZ 3.74Å; I125-F135 HydrophobicContact CD1-CD1 4.49Å; I125-F135 HydrophobicContact CD1-CE1 3.63Å; I125-F135 HydrophobicContact CD1-CZ 4.12Å; F133-F135 VanDerWaalsContact C-N 3.35Å; F135-V144 HydrophobicContact CB-CG1 3.93Å; F135-V144 HydrophobicContact CD1-CG1 4.32Å; F135-V144 HydrophobicContact CD2-CG1 3.79Å; F135-V144 HydrophobicContact CE2-CG1 4.42Å; F135-V144 HydrophobicContact CG-CG1 3.73Å; F135-N146 HydrophobicContact CE2-CB 3.8Å; F135-N146 HydrophobicContact CZ-CB 3.99Å; F135-V150 HydrophobicContact CZ-CG2 4.42Å; F135-L161 HydrophobicContact CD2-CD1 4.04Å; F135-L161 HydrophobicContact CD2-CG 4.17Å; F135-L161 WeakPolarHBondContact CD2-O 3.4Å; F135-L161 HydrophobicContact CE2-CD1 3.57Å; F135-L161 HydrophobicContact CE2-CG 4.14Å; F135-L161 PolarHBondContact N-O 2.95Å; F135-I162 HydrophobicContact CB-CB 4.34Å; F135-I162 HydrophobicContact CB-CD1 4.26Å; F135-I162 HydrophobicContact CB-CG1 4.2Å; F135-I162 WeakPolarHBondContact O-CA 3.33Å; F135-K163 PolarHBondContact O-N 2.88Å; F135-V170 HydrophobicContact CD2-CG1 4.22Å; F135-V170 HydrophobicContact CD2-CG2 4.38Å; F135-V170 HydrophobicContact CE2-CG1 4.09Å
136S97.6Very high94.4Very high0 Ų030.9 Ų30.90%018%0.176CC..EExtended strand (participates in β ladder)trans-148.1139.1169.1179.40000110.9M107 Q108 L109 Q164M107-S136 PolarHBondContact O-N 2.92Å; Q108-S136 CarbonylContact C-O 3.55Å; Q108-S136 VanDerWaalsContact CA-O 3.27Å; Q108-S136 WeakPolarHBondContact CA-O 3.44Å; Q108-S136 PolarHBondContact OE1-OG 2.99Å; L109-S136 PolarHBondContact N-O 2.76Å; S136-Q164 PolarHBondContact OG-NE2 2.69Å; S136-Q164 VanDerWaalsContact OG-NE2 3.08Å
137V96.4Very high94.2Very high7 Ų730.3 Ų30.34%0.04217%0.173CC..EExtended strand (participates in β ladder)trans-124.5111.3169.8-178.70000108.4L109 V144 I162 Q164 I168L109-V137 HydrophobicContact CB-CG1 4.38Å; L109-V137 HydrophobicContact CB-CG2 4.46Å; L109-V137 HydrophobicContact CD1-CG2 4.49Å; V137-V144 HydrophobicContact CG2-CG2 3.38Å; V137-I162 HydrophobicContact CG2-CD1 4.49Å; V137-Q164 VanDerWaalsContact O-CD 3.3Å; V137-Q164 PolarHBondContact O-NE2 3.41Å; V137-I168 HydrophobicContact CG2-CG2 4.28Å
138L95.1Very high94Very high80 Ų8030.5 Ų30.542%0.41918%0.175SC..SBendtrans-81.3-22.8-178.7-58.9-173.4000112.7Q108 L109 A111Q108-L138 HydrophobicContact CG-CD1 4.49Å; Q108-L138 HydrophobicContact CG-CG 4.24Å; L109-L138 PolarHBondContact O-N 2.75Å; A111-L138 HydrophobicContact CB-CB 4.39Å
139G91.4Very high93.6Very high16 Ų1631.1 Ų31.117%0.16518%0.184CC..SBendtrans-92.7-158.8175.500000113.8
140T87.2Confident93.5Very high138 Ų13832.9 Ų32.985%0.84719%0.194SC*.SBendtrans-1160.9-179.8600000114.1
141V90.2Very high93Very high60 Ų6033.6 Ų33.636%0.36420%0.201SC..  trans-138.3170-174.9-60.60000110.7A113A113-V141 WeakPolarHBondContact O-CG2 3.46Å
142G91.8Very high92.6Very high26 Ų2632.9 Ų32.927%0.26820%0.196SC..  trans105.3158.4-174.100000111.7A117A117-G142 CarbonylContact O-C 3.53Å; A117-G142 WeakPolarHBondContact O-CA 3.23Å
143H94Very high92.1Very high53 Ų5334.1 Ų34.125%0.24521%0.206CC..EExtended strand (participates in β ladder)trans-100.8135.4-179.5-65.7-79.9000110.6A115 A117 V118 I119 E171 Y185A115-H143 PolarHBondContact O-CD2 3.28Å; A115-H143 VanDerWaalsContact O-CD2 3.29Å; A117-H143 PolarHBondContact O-N 3.33Å; V118-H143 CarbonylContact C-O 3.43Å; V118-H143 WeakPolarHBondContact CA-O 3.37Å; I119-H143 PolarHBondContact N-O 2.83Å; H143-E171 IonicContact ND1-OE1 3.89Å; H143-E171 PolarHBondContact ND1-OE1 3.15Å; H143-E171 VanDerWaalsContact ND1-OE1 3.13Å; H143-Y185 HydrophobicContact CB-CD2 3.68Å; H143-Y185 HydrophobicContact CB-CE2 3.81Å; H143-Y185 HydrophobicContact CB-CG 4.15Å; H143-Y185 AromaticContact CE1-CE1 3.58Å; H143-Y185 AromaticContact CE1-CZ 3.5Å; H143-Y185 VanDerWaalsContact CE1-CZ 3.5Å; H143-Y185 PolarHBondContact CE1-OH 3.27Å; H143-Y185 AromaticContact CG-CD2 3.84Å; H143-Y185 AromaticContact CG-CE1 3.95Å; H143-Y185 AromaticContact CG-CE2 3.68Å; H143-Y185 AromaticContact CG-CZ 3.75Å; H143-Y185 AromaticContact ND1-CE1 3.68Å; H143-Y185 AromaticContact ND1-CE2 3.45Å; H143-Y185 WeakPolarHBondContact ND1-CE2 3.27Å; H143-Y185 AromaticContact ND1-CZ 3.22Å; H143-Y185 PolarHBondContact ND1-OH 2.84Å; H143-Y185 AromaticContact NE2-CE1 3.83Å
144V94.4Very high91.5Very high3 Ų340.8 Ų40.82%0.01824%0.243CC..EExtended strand (participates in β ladder)trans-122.1119171-171.60000107.9I119 F135 V137 V170 E171I119-V144 HydrophobicContact CB-CG1 4.19Å; I119-V144 HydrophobicContact CB-CG2 4.48Å; I119-V144 HydrophobicContact CG2-CG1 4.03Å; I119-V144 WeakPolarHBondContact O-CA 3.41Å; F135-V144 HydrophobicContact CB-CG1 3.93Å; F135-V144 HydrophobicContact CD1-CG1 4.32Å; F135-V144 HydrophobicContact CD2-CG1 3.79Å; F135-V144 HydrophobicContact CE2-CG1 4.42Å; F135-V144 HydrophobicContact CG-CG1 3.73Å; V137-V144 HydrophobicContact CG2-CG2 3.38Å; V144-V170 HydrophobicContact CG1-CG1 4.11Å; V144-V170 HydrophobicContact CG1-CG2 4.16Å; V144-V170 CarbonylContact O-C 3.53Å; V144-V170 WeakPolarHBondContact O-CA 3.12Å; V144-E171 PolarHBondContact O-N 2.87Å
145V93.7Very high90.9Very high0 Ų044.3 Ų44.30%028%0.28CS..EExtended strand (participates in β ladder)trans-121.5134.4-177.1177.50000109.6I119 E120 N121 E171 V183 Y185I119-V145 PolarHBondContact O-N 3.23Å; E120-V145 WeakPolarHBondContact CA-O 3.38Å; E120-V145 HydrophobicContact CB-CB 4.47Å; E120-V145 HydrophobicContact CG-CB 3.99Å; E120-V145 HydrophobicContact CG-CG1 4.02Å; N121-V145 PolarHBondContact N-O 3.4Å; V145-E171 WeakPolarHBondContact CA-O 3.46Å; V145-E171 HydrophobicContact CG2-CB 4.14Å; V145-V183 HydrophobicContact CG1-CB 4.25Å; V145-V183 WeakPolarHBondContact CG1-O 3.28Å; V145-V183 HydrophobicContact CG2-CB 4.5Å; V145-V183 HydrophobicContact CG2-CG1 4.13Å; V145-Y185 HydrophobicContact CG2-CD2 3.57Å; V145-Y185 HydrophobicContact CG2-CE2 3.86Å
146N92.9Very high90.4Very high3 Ų345.6 Ų45.62%0.01629%0.288CS..EExtended strand (participates in β ladder)trans-126.994.8170.6-172.544.8000110.7N121 F135 G148 V170 E171 G172 M173 N174N121-N146 WeakPolarHBondContact CB-OD1 3.17Å; N121-N146 PolarHBondContact ND2-OD1 3.47Å; F135-N146 HydrophobicContact CE2-CB 3.8Å; F135-N146 HydrophobicContact CZ-CB 3.99Å; N146-G148 PolarHBondContact OD1-O 3.01Å; N146-V170 HydrophobicContact CB-CG1 3.78Å; N146-E171 PolarHBondContact N-O 2.95Å; N146-G172 CarbonylContact O-C 3.58Å; N146-M173 PolarHBondContact O-N 2.85Å; N146-N174 WeakPolarHBondContact ND2-CB 3.4Å; N146-N174 PolarHBondContact ND2-O 3.01Å; N146-N174 CarbonylContact O-C 3.52Å; N146-N174 WeakPolarHBondContact O-CA 3.41Å; N146-N174 PolarHBondContact O-N 3.35Å
147N90.1Very high89.7Confident20 Ų2050 Ų5011%0.10732%0.315CS..  trans-89.4-26.3167.4-58.9-43.5000111.6N121 N122 G172 M173 N174 E182 V183N121-N147 PolarHBondContact O-N 3.09Å; N122-N147 WeakPolarHBondContact OD1-CB 3.36Å; N122-N147 PolarHBondContact OD1-ND2 3.49Å; N147-G172 WeakPolarHBondContact OD1-CA 3.28Å; N147-M173 PolarHBondContact OD1-N 3.37Å; N147-N174 PolarHBondContact O-ND2 3.18Å; N147-E182 HydrophobicContact CB-CG 4.46Å; N147-V183 PolarHBondContact ND2-O 3.04Å; N147-V183 PolarHBondContact OD1-N 3.22Å
148G89.8Confident89.3Confident5 Ų552 Ų525%0.05234%0.337CS..SBendtrans-80-162.5179.800000113.7N121 G123 N146 N174N121-G148 PolarHBondContact O-N 3.39Å; G123-G148 CarbonylContact O-C 3.56Å; G123-G148 WeakPolarHBondContact O-CA 3.06Å; N146-G148 PolarHBondContact OD1-O 3.01Å; G148-N174 WeakPolarHBondContact O-CB 3.31Å; G148-N174 PolarHBondContact O-ND2 3.31Å
149T87.4Confident89.1Confident71 Ų7149.3 Ų49.344%0.43633%0.325SS..EExtended strand (participates in β ladder)trans-110.8139.5-176.4-52.80000111.2G123 T124 I125 V151G123-T149 PolarHBondContact O-N 3.39Å; T124-T149 CarbonylContact C-O 3.57Å; T124-T149 WeakPolarHBondContact CA-O 3.43Å; I125-T149 PolarHBondContact N-O 3.34Å; T149-V151 HydrophobicContact CG2-CG2 3.71Å
150V91.9Very high89Confident36 Ų3649.3 Ų49.322%0.21832%0.324CS..EExtended strand (participates in β ladder)trans-116120.9166.5179.40000108.3I125 I127 A134 F135 L161I125-V150 HydrophobicContact CB-CG2 4.31Å; I125-V150 CarbonylContact O-C 3.53Å; I125-V150 WeakPolarHBondContact O-CA 3.34Å; I127-V150 HydrophobicContact CD1-CG1 3.97Å; I127-V150 HydrophobicContact CG1-CG1 4.38Å; A134-V150 HydrophobicContact CB-CB 4.41Å; A134-V150 HydrophobicContact CB-CG1 3.79Å; A134-V150 HydrophobicContact CB-CG2 3.69Å; F135-V150 HydrophobicContact CZ-CG2 4.42Å; V150-L161 HydrophobicContact CB-CD1 4.17Å; V150-L161 HydrophobicContact CG2-CD1 3.67Å
151V85Confident89.3Confident65 Ų6544.7 Ų44.739%0.39430%0.295SS..EExtended strand (participates in β ladder)trans-114.1120.2-178-1760000108.9T124 I125 N126 I127 T149T124-V151 HydrophobicContact CG2-CG2 4.44Å; I125-V151 PolarHBondContact O-N 3.37Å; N126-V151 CarbonylContact C-O 3.54Å; N126-V151 WeakPolarHBondContact CA-O 3.23Å; I127-V151 PolarHBondContact N-O 2.75Å; T149-V151 HydrophobicContact CG2-CG2 3.71Å
152I88.7Confident89.4Confident71 Ų7142.3 Ų42.336%0.36428%0.279SS..EExtended strand (participates in β ladder)trans-99.6121.5172.6-59.5175.3000107.4I127 V156I127-I152 HydrophobicContact CB-CG1 4.25Å; I127-I152 HydrophobicContact CD1-CG1 4.14Å; I127-I152 HydrophobicContact CG1-CG1 4.45Å; I152-V156 HydrophobicContact CG2-CB 3.72Å; I152-V156 HydrophobicContact CG2-CG1 3.69Å
153A86.4Confident89.6Confident27 Ų2746.4 Ų46.422%0.22329%0.29CS..PPolyproline II helixtrans-68154.6-176.500000112.4I127 F128 G155 V156I127-A153 PolarHBondContact O-N 3.02Å; F128-A153 HydrophobicContact CD1-CB 3.67Å; F128-A153 HydrophobicContact CE1-CB 4.14Å; A153-G155 PolarHBondContact O-N 2.98Å; A153-V156 HydrophobicContact CB-CG2 4.05Å; A153-V156 VanDerWaalsContact O-CB 3.32Å; A153-V156 WeakPolarHBondContact O-CB 3.32Å; A153-V156 WeakPolarHBondContact O-CG2 3.45Å; A153-V156 PolarHBondContact O-N 2.89Å
154D84.2Confident89.5Confident175 Ų17546.4 Ų46.494%0.93629%0.29SS*.THydrogen-bonded Turntrans-57.7134.7176.1-73.7-21.9000111.5V156D154-V156 VanDerWaalsContact C-N 3.3Å; D154-V156 PolarHBondContact O-N 2.99Å
155G83.2Confident89.1Confident75 Ų7547.7 Ų47.777%0.77330%0.304SS*.THydrogen-bonded Turntrans84.1-4.6-179.700000115.2A153A153-G155 PolarHBondContact O-N 2.98Å
156V87.6Confident88.6Confident27 Ų2754.8 Ų54.816%0.16434%0.342CS..  trans-74.8134.5170.9174.40000110.1I127 F128 A129 I152 A153 D154 S159I127-V156 HydrophobicContact CG2-CG1 4.5Å; F128-V156 VanDerWaalsContact O-CG2 3.31Å; F128-V156 WeakPolarHBondContact O-CG2 3.49Å; A129-V156 WeakPolarHBondContact O-CG1 3.49Å; I152-V156 HydrophobicContact CG2-CB 3.72Å; I152-V156 HydrophobicContact CG2-CG1 3.69Å; A153-V156 HydrophobicContact CB-CG2 4.05Å; A153-V156 VanDerWaalsContact O-CB 3.32Å; A153-V156 WeakPolarHBondContact O-CB 3.32Å; A153-V156 WeakPolarHBondContact O-CG2 3.45Å; A153-V156 PolarHBondContact O-N 2.89Å; D154-V156 VanDerWaalsContact C-N 3.3Å; D154-V156 PolarHBondContact O-N 2.99Å; V156-S159 WeakPolarHBondContact CG1-OG 3.36Å
157T82.9Confident88.3Confident92 Ų9259.1 Ų59.156%0.56437%0.372SS*.  trans-127.9151.9-178.9590000111.3N130 D131 S159N130-T157 CarbonylContact C-O 3.56Å; N130-T157 VanDerWaalsContact CA-O 3.24Å; N130-T157 WeakPolarHBondContact CA-O 3.48Å; N130-T157 WeakPolarHBondContact CB-O 3.31Å; N130-T157 PolarHBondContact OD1-N 2.89Å; N130-T157 PolarHBondContact OD1-O 2.8Å; N130-T157 PolarHBondContact OD1-OG1 2.98Å; D131-T157 PolarHBondContact N-O 3.26Å; T157-S159 PolarHBondContact O-N 2.81Å
158G87.9Confident88.1Confident48 Ų4860 Ų6050%0.49538%0.376SS..SBendtrans74.7-1.8179.200000115.5F133F133-G158 WeakPolarHBondContact CZ-O 3.02Å
159S91.1Very high88.1Confident25 Ų2563.1 Ų63.118%0.17539%0.392CS..  trans-92.2160.3-176.7-61.40000113.2A129 D131 S132 V156 T157A129-S159 PolarHBondContact O-OG 2.86Å; D131-S159 PolarHBondContact N-OG 3.45Å; S132-S159 PolarHBondContact N-OG 2.8Å; S132-S159 CarbonylContact O-C 3.52Å; S132-S159 WeakPolarHBondContact O-CA 3.49Å; S132-S159 WeakPolarHBondContact O-CB 3.35Å; S132-S159 PolarHBondContact O-OG 2.99Å; V156-S159 WeakPolarHBondContact CG1-OG 3.36Å; T157-S159 PolarHBondContact O-N 2.81Å
160G89.1Confident88.2Confident15 Ų1559.8 Ų59.816%0.15537%0.372CS..EExtended strand (participates in β ladder)trans-169.1-174.7-177.500000115.4S132 F133 A134S132-G160 PolarHBondContact O-N 3.29Å; F133-G160 VanDerWaalsContact CA-O 3.27Å; F133-G160 WeakPolarHBondContact CA-O 3.48Å; A134-G160 PolarHBondContact N-O 2.8Å; A134-G160 VanDerWaalsContact N-O 3.15Å
161L91.8Very high88.1Confident42 Ų4260.3 Ų60.322%0.2237%0.372CS..EExtended strand (participates in β ladder)trans-69.2-52.5178.6-175.264.3000111.7A134 F135 V150 V170 N176A134-L161 HydrophobicContact CB-CD1 4.45Å; A134-L161 WeakPolarHBondContact CB-O 3.19Å; A134-L161 PolarHBondContact N-O 2.88Å; F135-L161 HydrophobicContact CD2-CD1 4.04Å; F135-L161 HydrophobicContact CD2-CG 4.17Å; F135-L161 WeakPolarHBondContact CD2-O 3.4Å; F135-L161 HydrophobicContact CE2-CD1 3.57Å; F135-L161 HydrophobicContact CE2-CG 4.14Å; F135-L161 PolarHBondContact N-O 2.95Å; V150-L161 HydrophobicContact CB-CD1 4.17Å; V150-L161 HydrophobicContact CG2-CD1 3.67Å; L161-V170 HydrophobicContact CD2-CB 4.24Å; L161-V170 HydrophobicContact CD2-CG1 4.22Å; L161-V170 HydrophobicContact CD2-CG2 4.28Å; L161-N176 HydrophobicContact CD2-CB 4.11Å
162I94Very high88.1Confident9 Ų957.2 Ų57.25%0.04635%0.353CS..EExtended strand (participates in β ladder)trans-134.9133.6-179.4-173.3157000110.6F135 V137 Q164 G165 I168 V170F135-I162 HydrophobicContact CB-CB 4.34Å; F135-I162 HydrophobicContact CB-CD1 4.26Å; F135-I162 HydrophobicContact CB-CG1 4.2Å; F135-I162 WeakPolarHBondContact O-CA 3.33Å; V137-I162 HydrophobicContact CG2-CD1 4.49Å; I162-Q164 PolarHBondContact O-N 3.37Å; I162-G165 WeakPolarHBondContact CG2-O 3.41Å; I162-G165 PolarHBondContact O-N 3.05Å; I162-I168 HydrophobicContact CD1-CB 3.72Å; I162-I168 HydrophobicContact CD1-CG1 4.48Å; I162-I168 HydrophobicContact CD1-CG2 3.45Å; I162-I168 VanDerWaalsContact CD1-CG2 3.45Å; I162-V170 HydrophobicContact CB-CG2 4.04Å; I162-V170 HydrophobicContact CD1-CG2 3.84Å; I162-V170 HydrophobicContact CG2-CG2 3.97Å
163K94.7Very high87.8Confident113 Ų11357.9 Ų57.949%0.49136%0.356SS..THydrogen-bonded Turntrans-58.7-34.6-173.9-174.3177.7-174.5171.50113.5I105 F133 F135 G165I105-K163 HydrophobicContact CD1-CB 4.43Å; I105-K163 HydrophobicContact CD1-CD 4.05Å; F133-K163 HydrophobicContact CB-CB 4.15Å; F133-K163 VanDerWaalsContact CD1-CA 3.48Å; F133-K163 HydrophobicContact CD1-CB 4.23Å; F133-K163 HydrophobicContact CD2-CB 3.86Å; F133-K163 HydrophobicContact CD2-CD 4.47Å; F133-K163 HydrophobicContact CD2-CG 3.89Å; F133-K163 HydrophobicContact CE2-CB 4.35Å; F133-K163 HydrophobicContact CE2-CG 3.99Å; F133-K163 HydrophobicContact CG-CB 3.8Å; F133-K163 HydrophobicContact CG-CG 4.34Å; F133-K163 HydrophobicContact CZ-CG 4.49Å; F135-K163 PolarHBondContact O-N 2.88Å; K163-G165 PolarHBondContact O-N 3.47Å
164Q92.4Very high87.7Confident53 Ų5360.3 Ų60.325%0.24837%0.365CS..THydrogen-bonded Turntrans-78.3-4.1-179-65.572.314.400112.8S136 V137 I162 S167 I168S136-Q164 PolarHBondContact OG-NE2 2.69Å; S136-Q164 VanDerWaalsContact OG-NE2 3.08Å; V137-Q164 VanDerWaalsContact O-CD 3.3Å; V137-Q164 PolarHBondContact O-NE2 3.41Å; I162-Q164 PolarHBondContact O-N 3.37Å; Q164-S167 PolarHBondContact O-OG 2.82Å; Q164-I168 HydrophobicContact CB-CB 4.41Å; Q164-I168 HydrophobicContact CB-CG1 3.64Å; Q164-I168 HydrophobicContact CG-CG1 4.01Å
165G85.8Confident87.6Confident30 Ų3052.6 Ų52.631%0.30933%0.327SS..G310 helixtrans62.9-150.8-174.600000112.8I162 K163 S167 I168I162-G165 WeakPolarHBondContact CG2-O 3.41Å; I162-G165 PolarHBondContact O-N 3.05Å; K163-G165 PolarHBondContact O-N 3.47Å; G165-S167 PolarHBondContact O-N 2.86Å; G165-I168 PolarHBondContact O-N 2.72Å
166D83.3Confident87.5Confident148 Ų14851 Ų5179%0.79130%0.301SS*.G310 helixtrans-69.70.2-174.6-57-27.8000114.5I168D166-I168 PolarHBondContact O-N 2.96Å
167S86.1Confident86.6Confident94 Ų9455.4 Ų55.466%0.65732%0.323SS*.G310 helixtrans-73.2-18.6175.466.90000113.2Q164 G165Q164-S167 PolarHBondContact O-OG 2.82Å; G165-S167 PolarHBondContact O-N 2.86Å
168I87.1Confident85.1Confident38 Ų3853.4 Ų53.420%0.19532%0.321CS..SBendtrans-116.6131174.9-59.4-63.5000108.7V137 I162 Q164 G165 D166 N176V137-I168 HydrophobicContact CG2-CG2 4.28Å; I162-I168 HydrophobicContact CD1-CB 3.72Å; I162-I168 HydrophobicContact CD1-CG1 4.48Å; I162-I168 HydrophobicContact CD1-CG2 3.45Å; I162-I168 VanDerWaalsContact CD1-CG2 3.45Å; Q164-I168 HydrophobicContact CB-CB 4.41Å; Q164-I168 HydrophobicContact CB-CG1 3.64Å; Q164-I168 HydrophobicContact CG-CG1 4.01Å; G165-I168 PolarHBondContact O-N 2.72Å; D166-I168 PolarHBondContact O-N 2.96Å; I168-N176 PolarHBondContact O-ND2 3.23Å
169N89Confident83.7Confident72 Ų7255.8 Ų55.839%0.38532%0.323SS..  trans-75.5128.3174.6-175.953.1000110E171 N177N169-E171 WeakPolarHBondContact ND2-CG 3.1Å; N169-N177 WeakPolarHBondContact OD1-CB 3.33Å; N169-N177 PolarHBondContact OD1-ND2 2.79Å
170V89.5Confident82.4Confident1 Ų158.9 Ų58.91%0.00634%0.344CS..  trans-106.2112.6165.8-176.60000106.5F135 V144 N146 L161 I162 G175 N176F135-V170 HydrophobicContact CD2-CG1 4.22Å; F135-V170 HydrophobicContact CD2-CG2 4.38Å; F135-V170 HydrophobicContact CE2-CG1 4.09Å; V144-V170 HydrophobicContact CG1-CG1 4.11Å; V144-V170 HydrophobicContact CG1-CG2 4.16Å; V144-V170 CarbonylContact O-C 3.53Å; V144-V170 WeakPolarHBondContact O-CA 3.12Å; N146-V170 HydrophobicContact CB-CG1 3.78Å; L161-V170 HydrophobicContact CD2-CB 4.24Å; L161-V170 HydrophobicContact CD2-CG1 4.22Å; L161-V170 HydrophobicContact CD2-CG2 4.28Å; I162-V170 HydrophobicContact CB-CG2 4.04Å; I162-V170 HydrophobicContact CD1-CG2 3.84Å; I162-V170 HydrophobicContact CG2-CG2 3.97Å; V170-G175 CarbonylContact O-C 3.56Å; V170-G175 WeakPolarHBondContact O-CA 3.43Å; V170-N176 PolarHBondContact N-OD1 3.48Å; V170-N176 PolarHBondContact O-N 2.82Å; V170-N176 VanDerWaalsContact O-N 3.16Å; V170-N176 PolarHBondContact O-OD1 2.81Å
171E90.3Very high81.8Confident46 Ų4661.1 Ų61.122%0.21536%0.357CS..BIsolated β-bridgetrans-78.2177.4177.8-61.9178.3-122.600111.1H143 V144 V145 N146 N169 Y185H143-E171 IonicContact ND1-OE1 3.89Å; H143-E171 PolarHBondContact ND1-OE1 3.15Å; H143-E171 VanDerWaalsContact ND1-OE1 3.13Å; V144-E171 PolarHBondContact O-N 2.87Å; V145-E171 WeakPolarHBondContact CA-O 3.46Å; V145-E171 HydrophobicContact CG2-CB 4.14Å; N146-E171 PolarHBondContact N-O 2.95Å; N169-E171 WeakPolarHBondContact ND2-CG 3.1Å; E171-Y185 PolarHBondContact OE1-OH 2.99Å; E171-Y185 WeakPolarHBondContact OE2-CE2 3.15Å; E171-Y185 PolarHBondContact OE2-OH 3.2Å
172G84.7Confident81.5Confident1 Ų164.9 Ų64.91%0.0137%0.374CS..SBendtrans90173.9176.800000114.6N146 N147 N174 G175 S181N146-G172 CarbonylContact O-C 3.58Å; N147-G172 WeakPolarHBondContact OD1-CA 3.28Å; G172-N174 PolarHBondContact O-N 3Å; G172-G175 PolarHBondContact O-N 2.81Å; G172-G175 VanDerWaalsContact O-N 3.12Å; G172-S181 CarbonylContact C-O 3.6Å; G172-S181 WeakPolarHBondContact CA-O 3.38Å
173M83.1Confident81.1Confident85 Ų8565.9 Ų65.942%0.41938%0.38SS..THydrogen-bonded Turntrans-56-37.5-170.9-171.2178.4-65.400113.3N146 N147 S181N146-M173 PolarHBondContact O-N 2.85Å; N147-M173 PolarHBondContact OD1-N 3.37Å; M173-S181 PolarHBondContact N-O 2.85Å
174N83.6Confident80.9Confident77 Ų7765 Ų6541%0.41238%0.378SS..THydrogen-bonded Turntrans-115.127.2-177.8-64-45.8000111.9N146 N147 G148 G172N146-N174 WeakPolarHBondContact ND2-CB 3.4Å; N146-N174 PolarHBondContact ND2-O 3.01Å; N146-N174 CarbonylContact O-C 3.52Å; N146-N174 WeakPolarHBondContact O-CA 3.41Å; N146-N174 PolarHBondContact O-N 3.35Å; N147-N174 PolarHBondContact O-ND2 3.18Å; G148-N174 WeakPolarHBondContact O-CB 3.31Å; G148-N174 PolarHBondContact O-ND2 3.31Å; G172-N174 PolarHBondContact O-N 3Å
175G82.6Confident80.6Confident13 Ų1366.6 Ų66.613%0.13438%0.382CS..SBendtrans-74.3171.7173.200000113.8V170 G172 N177 G178V170-G175 CarbonylContact O-C 3.56Å; V170-G175 WeakPolarHBondContact O-CA 3.43Å; G172-G175 PolarHBondContact O-N 2.81Å; G172-G175 VanDerWaalsContact O-N 3.12Å; G175-N177 VanDerWaalsContact C-N 3.31Å; G175-N177 PolarHBondContact O-N 3.38Å; G175-G178 PolarHBondContact O-N 2.76Å
176N81.7Confident80.2Confident43 Ų4366.6 Ų66.623%0.2338%0.382CS..THydrogen-bonded Turntrans-75-17.6-177.663.6-3.2000113.9L161 I168 V170L161-N176 HydrophobicContact CD2-CB 4.11Å; I168-N176 PolarHBondContact O-ND2 3.23Å; V170-N176 PolarHBondContact N-OD1 3.48Å; V170-N176 PolarHBondContact O-N 2.82Å; V170-N176 VanDerWaalsContact O-N 3.16Å; V170-N176 PolarHBondContact O-OD1 2.81Å
177N67.6Low80Confident118 Ų11866.6 Ų66.663%0.63138%0.382SS*.THydrogen-bonded Turntrans-105.610.9175.2-81.7-21.2000114.5N169 G175 N179N169-N177 WeakPolarHBondContact OD1-CB 3.33Å; N169-N177 PolarHBondContact OD1-ND2 2.79Å; G175-N177 VanDerWaalsContact C-N 3.31Å; G175-N177 PolarHBondContact O-N 3.38Å; N177-N179 PolarHBondContact O-N 2.86Å
178G50.9Low80.1Confident50 Ų5064.4 Ų64.452%0.51536%0.36SS..  trans50.340.2149.900000119.1G175 S180G175-G178 PolarHBondContact O-N 2.76Å; G178-S180 PolarHBondContact O-N 2.8Å
179N59.3Low80.1Confident99 Ų9968.5 Ų68.553%0.52939%0.387SS..  trans-80.51.4174.672.63.1000113.9N177 S181N177-N179 PolarHBondContact O-N 2.86Å; N179-S181 PolarHBondContact O-N 3.37Å; N179-S181 PolarHBondContact O-OG 3.41Å; N179-S181 WeakPolarHBondContact OD1-CB 3.16Å; N179-S181 PolarHBondContact OD1-N 2.92Å; N179-S181 PolarHBondContact OD1-O 3.21Å
180S63.2Low79.9Confident90 Ų9067.6 Ų67.663%0.62938%0.382SS*.  trans52.120.9-178-52.90000114.3G178G178-S180 PolarHBondContact O-N 2.8Å
181S78Confident79.7Confident61 Ų6168 Ų6843%0.42738%0.384SS..  trans-105.9128179.5-58.60000108.3G172 M173 N179G172-S181 CarbonylContact C-O 3.6Å; G172-S181 WeakPolarHBondContact CA-O 3.38Å; M173-S181 PolarHBondContact N-O 2.85Å; N179-S181 PolarHBondContact O-N 3.37Å; N179-S181 PolarHBondContact O-OG 3.41Å; N179-S181 WeakPolarHBondContact OD1-CB 3.16Å; N179-S181 PolarHBondContact OD1-N 2.92Å; N179-S181 PolarHBondContact OD1-O 3.21Å
182E84.7Confident79.2Confident122 Ų12272.7 Ų72.757%0.5741%0.411SS*.  trans-65.7133.1173-168.8178.1-178.400109.4N147 H184N147-E182 HydrophobicContact CB-CG 4.46Å; E182-H184 WeakPolarHBondContact CG-NE2 3.37Å; E182-H184 IonicContact OE1-CD2 2.75Å; E182-H184 IonicContact OE1-CE1 3.47Å; E182-H184 IonicContact OE1-NE2 3.5Å; E182-H184 PolarHBondContact OE1-NE2 3.44Å
183V85.7Confident78.2Confident30 Ų3075 Ų7518%0.18243%0.425CS..  trans-128.8139.6-179.1177.30000107.7V145 N147 Y185V145-V183 HydrophobicContact CG1-CB 4.25Å; V145-V183 WeakPolarHBondContact CG1-O 3.28Å; V145-V183 HydrophobicContact CG2-CB 4.5Å; V145-V183 HydrophobicContact CG2-CG1 4.13Å; N147-V183 PolarHBondContact ND2-O 3.04Å; N147-V183 PolarHBondContact OD1-N 3.22Å; V183-Y185 HydrophobicContact CG1-CD2 3.94Å; V183-Y185 HydrophobicContact CG1-CE2 3.46Å; V183-Y185 VanDerWaalsContact CG1-CE2 3.46Å
184H90Very high77Confident95 Ų9576 Ų7644%0.4444%0.438SS..  trans-136.7129.6176.8-70.8-85.9000108.3E120 N122 E182E120-H184 IonicContact OE1-CE1 3.63Å; E120-H184 IonicContact OE1-CG 2.75Å; E120-H184 IonicContact OE1-ND1 3.78Å; E120-H184 PolarHBondContact OE1-ND1 3.2Å; E120-H184 WeakPolarHBondContact OE2-CA 3.25Å; N122-H184 PolarHBondContact OD1-CE1 3.33Å; E182-H184 WeakPolarHBondContact CG-NE2 3.37Å; E182-H184 IonicContact OE1-CD2 2.75Å; E182-H184 IonicContact OE1-CE1 3.47Å; E182-H184 IonicContact OE1-NE2 3.5Å; E182-H184 PolarHBondContact OE1-NE2 3.44Å
185Y87.1Confident75.3Confident85 Ų8581.3 Ų81.333%0.33346%0.457SS..  trans-113.2-14.1172.9-71.4-82.2000112.2E120 H143 V145 E171 V183 D187E120-Y185 PolarHBondContact OE2-N 3.45Å; H143-Y185 HydrophobicContact CB-CD2 3.68Å; H143-Y185 HydrophobicContact CB-CE2 3.81Å; H143-Y185 HydrophobicContact CB-CG 4.15Å; H143-Y185 AromaticContact CE1-CE1 3.58Å; H143-Y185 AromaticContact CE1-CZ 3.5Å; H143-Y185 VanDerWaalsContact CE1-CZ 3.5Å; H143-Y185 PolarHBondContact CE1-OH 3.27Å; H143-Y185 AromaticContact CG-CD2 3.84Å; H143-Y185 AromaticContact CG-CE1 3.95Å; H143-Y185 AromaticContact CG-CE2 3.68Å; H143-Y185 AromaticContact CG-CZ 3.75Å; H143-Y185 AromaticContact ND1-CE1 3.68Å; H143-Y185 AromaticContact ND1-CE2 3.45Å; H143-Y185 WeakPolarHBondContact ND1-CE2 3.27Å; H143-Y185 AromaticContact ND1-CZ 3.22Å; H143-Y185 PolarHBondContact ND1-OH 2.84Å; H143-Y185 AromaticContact NE2-CE1 3.83Å; V145-Y185 HydrophobicContact CG2-CD2 3.57Å; V145-Y185 HydrophobicContact CG2-CE2 3.86Å; E171-Y185 PolarHBondContact OE1-OH 2.99Å; E171-Y185 WeakPolarHBondContact OE2-CE2 3.15Å; E171-Y185 PolarHBondContact OE2-OH 3.2Å; V183-Y185 HydrophobicContact CG1-CD2 3.94Å; V183-Y185 HydrophobicContact CG1-CE2 3.46Å; V183-Y185 VanDerWaalsContact CG1-CE2 3.46Å; Y185-D187 PolarHBondContact O-N 3.06Å
186G76.3Confident73.5Confident30 Ų3085.6 Ų85.631%0.30948%0.483SS..  trans-68.7112.5173.800000112.2E120E120-G186 PolarHBondContact OE2-N 3.37Å
187D80.1Confident71.6Confident149 Ų14990.8 Ų90.880%0.79751%0.51SS*.  trans-123.594.5167.9-1738.2000109.4Y185Y185-D187 PolarHBondContact O-N 3.06Å
188Y87.9Confident70Confident47 Ų4791.2 Ų91.218%0.18452%0.517CS..  trans-153.3158.1177.257.6-96.9000111.5F34 I61 Q63 V87 L190F34-Y188 AromaticContact CE1-CD2 3.73Å; F34-Y188 HydrophobicContact CE1-CD2 3.73Å; F34-Y188 HydrophobicContact CE1-CE2 4.24Å; F34-Y188 HydrophobicContact CE1-CG 4.38Å; F34-Y188 HydrophobicContact CZ-CD2 4.29Å; I61-Y188 HydrophobicContact CD1-CD1 3.75Å; I61-Y188 HydrophobicContact CD1-CD2 3.96Å; I61-Y188 HydrophobicContact CD1-CE1 4.49Å; I61-Y188 HydrophobicContact CD1-CG 3.42Å; I61-Y188 VanDerWaalsContact CD1-CG 3.42Å; I61-Y188 HydrophobicContact CG1-CD1 4.18Å; I61-Y188 HydrophobicContact CG1-CG 4.3Å; I61-Y188 HydrophobicContact CG2-CD1 4.18Å; I61-Y188 HydrophobicContact CG2-CD2 4.15Å; I61-Y188 HydrophobicContact CG2-CE1 3.83Å; I61-Y188 HydrophobicContact CG2-CE2 3.81Å; I61-Y188 HydrophobicContact CG2-CG 4.32Å; Q63-Y188 VanDerWaalsContact OE1-CZ 3.29Å; Q63-Y188 PolarHBondContact OE1-OH 3.34Å; V87-Y188 WeakPolarHBondContact CB-OH 3.14Å; V87-Y188 HydrophobicContact CG2-CE1 4.02Å; V87-Y188 WeakPolarHBondContact CG2-OH 3.26Å; Y188-L190 HydrophobicContact CE2-CD2 4.2Å; Y188-L190 HydrophobicContact CE2-CG 4.34Å
189T86.2Confident69.3Low124 Ų12494.3 Ų94.376%0.76153%0.526SS*.PPolyproline II helixtrans-102.2122.1172.4-53.70000108.9F34F34-T189 VanDerWaalsContact CZ-O 3.24Å; F34-T189 WeakPolarHBondContact CZ-O 3.43Å
190L85.6Confident67.9Low54 Ų5494.8 Ų94.828%0.28354%0.537SS..PPolyproline II helixtrans-57.3142.8172.6-78.6169.1000110.6F34 W36 Y188F34-L190 HydrophobicContact CD1-CD2 4.49Å; W36-L190 HydrophobicContact CD2-CD2 3.8Å; W36-L190 HydrophobicContact CE3-CD2 4.05Å; W36-L190 HydrophobicContact CG-CD2 4.1Å; W36-L190 HydrophobicContact CH2-CB 4.36Å; W36-L190 HydrophobicContact CH2-CD1 3.98Å; W36-L190 HydrophobicContact CZ2-CD1 3.69Å; W36-L190 HydrophobicContact CZ2-CD2 4.43Å; W36-L190 HydrophobicContact CZ3-CB 4.2Å; W36-L190 HydrophobicContact CZ3-CD1 4.49Å; W36-L190 HydrophobicContact CZ3-CD2 4.42Å; Y188-L190 HydrophobicContact CE2-CD2 4.2Å; Y188-L190 HydrophobicContact CE2-CG 4.34Å
191P84.5Confident66.5Low9 Ų996.4 Ų96.46%0.05854%0.543CS..PPolyproline II helixtrans-64144.1177.626.8-33.4000110.7R7 I9 F34 W36 V193R7-P191 HydrophobicContact CG-CB 4.36Å; I9-P191 HydrophobicContact CD1-CG 4.06Å; F34-P191 HydrophobicContact CB-CG 4.15Å; F34-P191 HydrophobicContact CD1-CG 4.46Å; F34-P191 HydrophobicContact CD2-CG 4.4Å; F34-P191 HydrophobicContact CG-CG 4.09Å; W36-P191 HydrophobicContact CE3-CG 4.17Å; W36-P191 WeakPolarHBondContact CZ3-O 3.19Å; P191-V193 PolarHBondContact O-N 2.94Å; P191-V193 VanDerWaalsContact O-N 3.11Å
192D80.1Confident64.1Low144 Ų14499.3 Ų99.377%0.7756%0.558SS**PPolyproline II helixtrans-55.2120.3171.3-72.8-40.6000110.1P194D192-P194 WeakPolarHBondContact O-CD 3.46Å
193V64.6Low61.4Low51 Ų5199.7 Ų99.731%0.30957%0.574SS.*PPolyproline II helixtrans-73.7123166.8-165.20000106.2W36 P191 K195W36-V193 HydrophobicContact CE3-CG2 4.15Å; W36-V193 HydrophobicContact CH2-CG2 3.46Å; W36-V193 VanDerWaalsContact CH2-CG2 3.46Å; W36-V193 HydrophobicContact CZ3-CG2 3.17Å; P191-V193 PolarHBondContact O-N 2.94Å; P191-V193 VanDerWaalsContact O-N 3.11Å; V193-K195 PolarHBondContact O-N 3.2Å
194P58.1Low58.8Low106 Ų106101.2 Ų101.269%0.68860%0.596SS**PPolyproline II helixtrans-52.3117.9170.7-21.131.1000107.6D192 P196D192-P194 WeakPolarHBondContact O-CD 3.46Å; P194-P196 VanDerWaalsContact O-N 3.15Å
195K46.7Very low55.8Low187 Ų187101.9 Ų101.981%0.81361%0.612SS**PPolyproline II helixtrans-50.4129178.8-80-179.3179.8170.70107.4V193 N197V193-K195 PolarHBondContact O-N 3.2Å; K195-N197 PolarHBondContact O-N 2.91Å
196P45.5Very low53Low104 Ų104105.8 Ų105.868%0.67564%0.638SS**PPolyproline II helixtrans-57.6119.3166.724.5-28.8000104.7P194 T198P194-P196 VanDerWaalsContact O-N 3.15Å; P196-T198 PolarHBondContact O-N 3.06Å
197N41.5Very low50.7Low152 Ų152113.5 Ų113.581%0.81367%0.666SS**  trans-56.6102.3165.2-86.7-16.7000105.1K195 V199K195-N197 PolarHBondContact O-N 2.91Å; N197-V199 PolarHBondContact O-N 3.47Å
198T33Very low48.4Very low127 Ų127111.9 Ų111.978%0.77967%0.673SS**  trans-66.784.5172.130.30000106.9P196 S200P196-T198 PolarHBondContact O-N 3.06Å; T198-S200 VanDerWaalsContact C-N 3.27Å; T198-S200 PolarHBondContact O-N 3.32Å
199V37Very low45.7Very low115 Ų115113.2 Ų113.270%0.69770%0.701SS**  trans-65.599.9152.4178.10000104.8N197 V201N197-V199 PolarHBondContact O-N 3.47Å; V199-V201 HydrophobicContact CG1-CG2 4.04Å; V199-V201 PolarHBondContact O-N 3.05Å
200S30.5Very low43.7Very low109 Ų109110.7 Ų110.776%0.76270%0.7SS**  trans-59.694164-78.80000108.3T198 T202T198-S200 VanDerWaalsContact C-N 3.27Å; T198-S200 PolarHBondContact O-N 3.32Å; S200-T202 VanDerWaalsContact C-N 3.34Å; S200-T202 PolarHBondContact O-N 3.37Å; S200-T202 VanDerWaalsContact O-N 3.1Å
201V32.7Very low42.4Very low124 Ų124113.4 Ų113.475%0.75272%0.723SS**  trans-75.597.2162.5-175.70000106V199 S203V199-V201 HydrophobicContact CG1-CG2 4.04Å; V199-V201 PolarHBondContact O-N 3.05Å; V201-S203 PolarHBondContact O-N 3.46Å
202T29.1Very low41.8Very low122 Ų122118.1 Ų118.175%0.74875%0.746SS**  trans-61132.4163.8-45.60000106.5S200 G204S200-T202 VanDerWaalsContact C-N 3.34Å; S200-T202 PolarHBondContact O-N 3.37Å; S200-T202 VanDerWaalsContact O-N 3.1Å; T202-G204 PolarHBondContact O-N 2.79Å
203S27.8Very low41.5Very low129 Ų129115.2 Ų115.290%0.90273%0.73SS**  trans-58.687.6174.8-54.30000110.3V201V201-S203 PolarHBondContact O-N 3.46Å
204G29.8Very low42.2Very low62 Ų62118.8 Ų118.864%0.63975%0.748SS**  trans-106.2112.3172.700000108.3T202T202-G204 PolarHBondContact O-N 2.79Å
205S27.2Very low43.2Very low110 Ų110114.6 Ų114.677%0.76972%0.72SS**  trans2126.515851.60000117.9E207S205-E207 PolarHBondContact O-N 2.89Å; S205-E207 VanDerWaalsContact O-N 3.1Å
206D28.8Very low44.6Very low166 Ų166110.9 Ų110.989%0.88871%0.709SS**  trans-17.799.3159-60.2-44.3000115.2
207E28.8Very low45.9Very low192 Ų192109 Ų10990%0.89771%0.708SS**  trans-150.2137.1149.1-77-150.2165.100111S205 G209S205-E207 PolarHBondContact O-N 2.89Å; S205-E207 VanDerWaalsContact O-N 3.1Å; E207-G209 PolarHBondContact O-N 2.88Å
208A30.4Very low47.7Very low115 Ų115104.9 Ų104.995%0.9568%0.682SS**  trans-72.9117.3-177.500000112.1
209G32Very low50.3Low75 Ų75101.9 Ų101.977%0.77366%0.663SS**  trans-168101.4175.400000115.8E207E207-G209 PolarHBondContact O-N 2.88Å
210G44.1Very low52.7Low71 Ų7196.4 Ų96.473%0.73263%0.63SS**  trans40.784.8150.400000122.3
211S57.6Low55.3Low111 Ų11192.6 Ų92.678%0.77661%0.608SS**PPolyproline II helixtrans-81.1133.3162.1-56.80000111.6
212M72.7Confident58Low108 Ų10887.1 Ų87.153%0.53258%0.575SS.*PPolyproline II helixtrans-83.7140.5172.4-71.8-154.1-73.900112.5N235M212-N235 CarbonylContact C-O 3.53Å; M212-N235 VanDerWaalsContact C-O 3.31Å; M212-N235 WeakPolarHBondContact CA-O 3.49Å; M212-N235 WeakPolarHBondContact CB-O 3.41Å; M212-N235 HydrophobicContact CG-CB 4.37Å
213N73.7Confident60.7Low83 Ų8385.2 Ų85.244%0.44456%0.56SS.*BIsolated β-bridgetrans-70.7138.3169.3-70.1-63.6000110.8V233 N234 N235 A236N213-V233 HydrophobicContact CB-CG2 3.89Å; N213-N234 PolarHBondContact ND2-O 3.26Å; N213-N235 PolarHBondContact N-O 2.92Å; N213-A236 HydrophobicContact CB-CB 4.1Å
214N78.5Confident63.7Low126 Ų12683.4 Ų83.467%0.67454%0.543SS*.PPolyproline II helixtrans-94.1124.6178.5178.89.5000110.3N216N214-N216 WeakPolarHBondContact OD1-CB 3.44Å; N214-N216 VanDerWaalsContact OD1-CG 3.3Å; N214-N216 PolarHBondContact OD1-N 2.81Å; N214-N216 PolarHBondContact OD1-ND2 2.84Å
215L80.3Confident66.4Low19 Ų1986.6 Ų86.610%0.09955%0.546CS..  trans-110.813.5-179.7-57.3-176.3000113.6G217 Y218 L231 V233 A236 M238 V241L215-G217 PolarHBondContact O-N 2.78Å; L215-Y218 WeakPolarHBondContact O-CB 3.24Å; L215-Y218 PolarHBondContact O-N 2.84Å; L215-L231 HydrophobicContact CD1-CD2 4.17Å; L215-L231 HydrophobicContact CD2-CD2 3.85Å; L215-V233 HydrophobicContact CD1-CG1 4.4Å; L215-A236 HydrophobicContact CD1-CB 4.03Å; L215-A236 HydrophobicContact CG-CB 4.27Å; L215-M238 HydrophobicContact CD1-CE 3.43Å; L215-M238 VanDerWaalsContact CD1-CE 3.43Å; L215-M238 HydrophobicContact CD1-SD 4.18Å; L215-V241 HydrophobicContact CB-CG2 3.58Å; L215-V241 HydrophobicContact CD1-CG2 3.88Å; L215-V241 HydrophobicContact CG-CG2 4.41Å
216N76.2Confident69.3Low109 Ų10983.1 Ų83.158%0.58353%0.527SS*.THydrogen-bonded Turntrans-54.9125.4178.1-79.3-16.8000111.8N214 Y218 N239N214-N216 WeakPolarHBondContact OD1-CB 3.44Å; N214-N216 VanDerWaalsContact OD1-CG 3.3Å; N214-N216 PolarHBondContact OD1-N 2.81Å; N214-N216 PolarHBondContact OD1-ND2 2.84Å; N216-Y218 VanDerWaalsContact C-N 3.3Å; N216-N239 PolarHBondContact OD1-O 3.11Å
217G72.9Confident72.1Confident64 Ų6477.4 Ų77.466%0.6650%0.5SS*.THydrogen-bonded Turntrans82.93.3-179.600000114.2L215 V219 G240L215-G217 PolarHBondContact O-N 2.78Å; G217-V219 PolarHBondContact O-N 2.82Å; G217-G240 PolarHBondContact N-O 3.34Å; G217-G240 VanDerWaalsContact N-O 3.12Å
218Y79.5Confident74.9Confident66 Ų6669.3 Ų69.326%0.25947%0.466SS..  trans-72.6123.1170.5-178.7-110.1000110.2L215 N216 V220 L231 V241 E242L215-Y218 WeakPolarHBondContact O-CB 3.24Å; L215-Y218 PolarHBondContact O-N 2.84Å; N216-Y218 VanDerWaalsContact C-N 3.3Å; Y218-V220 HydrophobicContact CD1-CG2 4.31Å; Y218-V220 HydrophobicContact CE1-CG2 3.66Å; Y218-L231 HydrophobicContact CD1-CD2 4.14Å; Y218-L231 HydrophobicContact CE1-CB 4.09Å; Y218-L231 HydrophobicContact CE1-CD2 3.85Å; Y218-L231 HydrophobicContact CE2-CD2 4.4Å; Y218-V241 HydrophobicContact CD1-CG1 3.98Å; Y218-V241 HydrophobicContact CD1-CG2 4.29Å; Y218-V241 WeakPolarHBondContact O-CA 3.39Å; Y218-E242 PolarHBondContact O-N 2.92Å
219V87.7Confident77.2Confident63 Ų6365.1 Ų65.138%0.38244%0.435SS..EExtended strand (participates in β ladder)trans-112.4120.3177.3-176.30000109.6G217 G221 E242 N244 T276G217-V219 PolarHBondContact O-N 2.82Å; V219-G221 PolarHBondContact O-N 2.9Å; V219-E242 CarbonylContact C-O 3.54Å; V219-E242 VanDerWaalsContact CA-O 3.32Å; V219-E242 WeakPolarHBondContact CA-O 3.5Å; V219-E242 HydrophobicContact CG2-CB 4.32Å; V219-N244 HydrophobicContact CG1-CB 3.99Å; V219-T276 HydrophobicContact CG1-CG2 3.72Å; V219-T276 HydrophobicContact CG2-CG2 4.48Å
220V87.1Confident79.8Confident0 Ų067.4 Ų67.40%042%0.423CS..EExtended strand (participates in β ladder)trans-73.8109.5169.5-177.20000108.4Y218 A228 G229 V241 E242 I243 N244 V261Y218-V220 HydrophobicContact CD1-CG2 4.31Å; Y218-V220 HydrophobicContact CE1-CG2 3.66Å; V220-A228 HydrophobicContact CG1-CB 3.94Å; V220-G229 WeakPolarHBondContact CG1-O 3.23Å; V220-V241 HydrophobicContact CG2-CG1 4.22Å; V220-E242 PolarHBondContact N-O 2.87Å; V220-I243 HydrophobicContact CB-CD1 3.54Å; V220-I243 HydrophobicContact CG1-CD1 4.3Å; V220-I243 HydrophobicContact CG2-CD1 3.55Å; V220-N244 PolarHBondContact O-N 2.93Å; V220-N244 VanDerWaalsContact O-N 3.1Å; V220-V261 HydrophobicContact CG1-CB 4.38Å; V220-V261 HydrophobicContact CG1-CG1 4.27Å
221G85.2Confident81.6Confident30 Ų3066 Ų6631%0.30940%0.398SS..  trans-72133.9171.700000111.6V219 A228 G229V219-G221 PolarHBondContact O-N 2.9Å; G221-A228 CarbonylContact O-C 3.53Å; G221-A228 WeakPolarHBondContact O-CA 3.42Å; G221-G229 PolarHBondContact O-N 2.7Å
222T88.4Confident83.1Confident8 Ų868.1 Ų68.15%0.04939%0.394CS..BIsolated β-bridgetrans-113.8152.4175.765.30000109.9S227 A228 I243 N244 G246 F247 F258T222-S227 CarbonylContact C-O 3.49Å; T222-S227 WeakPolarHBondContact CA-O 3.34Å; T222-A228 HydrophobicContact CG2-CB 4.19Å; T222-I243 HydrophobicContact CG2-CG2 3.9Å; T222-N244 WeakPolarHBondContact CB-OD1 3.29Å; T222-N244 PolarHBondContact N-OD1 3.39Å; T222-N244 PolarHBondContact OG1-O 2.6Å; T222-N244 PolarHBondContact OG1-OD1 2.91Å; T222-G246 WeakPolarHBondContact OG1-CA 3.45Å; T222-G246 PolarHBondContact OG1-N 2.86Å; T222-F247 HydrophobicContact CG2-CD1 4.1Å; T222-F247 WeakPolarHBondContact OG1-CD1 3.26Å; T222-F247 PolarHBondContact OG1-N 2.88Å; T222-F258 HydrophobicContact CG2-CD2 4.31Å; T222-F258 HydrophobicContact CG2-CE1 4.07Å; T222-F258 HydrophobicContact CG2-CE2 3.67Å; T222-F258 HydrophobicContact CG2-CZ 3.54Å
223N86.6Confident83.5Confident82 Ų8264 Ų6444%0.43937%0.374SS..  trans-121.2157.8-172.2-61.6-72000111.8N225 G226 S227 F247N223-N225 WeakPolarHBondContact CB-OD1 3.37Å; N223-N225 PolarHBondContact O-N 2.88Å; N223-N225 VanDerWaalsContact O-N 3.08Å; N223-G226 PolarHBondContact O-N 2.85Å; N223-S227 PolarHBondContact N-O 2.78Å; N223-S227 PolarHBondContact ND2-O 3.49Å; N223-S227 PolarHBondContact ND2-OG 3.24Å; N223-F247 WeakPolarHBondContact O-CA 3.33Å
224V89.7Confident84Confident91 Ų9163.8 Ų63.855%0.55237%0.373SS*.THydrogen-bonded Turntrans-53.6-30.4178.1-176.10000113.1G226 A249 G250V224-G226 PolarHBondContact O-N 2.8Å; V224-A249 HydrophobicContact CG2-CB 4Å; V224-G250 WeakPolarHBondContact O-CA 3.49Å
225N87.7Confident84.4Confident129 Ų12960.4 Ų60.469%0.6936%0.356SS*.THydrogen-bonded Turntrans-80.37.9178.568.2-6.1000114.2N223 S227N223-N225 WeakPolarHBondContact CB-OD1 3.37Å; N223-N225 PolarHBondContact O-N 2.88Å; N223-N225 VanDerWaalsContact O-N 3.08Å; N225-S227 VanDerWaalsContact C-N 3.32Å; N225-S227 VanDerWaalsContact OD1-CB 3.31Å; N225-S227 WeakPolarHBondContact OD1-CB 3.33Å; N225-S227 PolarHBondContact OD1-N 2.81Å; N225-S227 PolarHBondContact OD1-OG 3.17Å
226G87.2Confident84.6Confident37 Ų3759.5 Ų59.538%0.38135%0.351SS..SBendtrans79.29.3-177.900000114.5N223 V224 F258N223-G226 PolarHBondContact O-N 2.85Å; V224-G226 PolarHBondContact O-N 2.8Å; G226-F258 VanDerWaalsContact O-CE1 3.31Å; G226-F258 WeakPolarHBondContact O-CE1 3.49Å
227S87.7Confident85.3Confident46 Ų4655.3 Ų55.332%0.32233%0.33SS..  trans-89155.7173.5680000112.4T222 N223 N225T222-S227 CarbonylContact C-O 3.49Å; T222-S227 WeakPolarHBondContact CA-O 3.34Å; N223-S227 PolarHBondContact N-O 2.78Å; N223-S227 PolarHBondContact ND2-O 3.49Å; N223-S227 PolarHBondContact ND2-OG 3.24Å; N225-S227 VanDerWaalsContact C-N 3.32Å; N225-S227 VanDerWaalsContact OD1-CB 3.31Å; N225-S227 WeakPolarHBondContact OD1-CB 3.33Å; N225-S227 PolarHBondContact OD1-N 2.81Å; N225-S227 PolarHBondContact OD1-OG 3.17Å
228A88.8Confident86.3Confident22 Ų2252.3 Ų52.318%0.18230%0.299CS..BIsolated β-bridgetrans-122.6155.8172.600000111.5V220 G221 T222 F258 V261V220-A228 HydrophobicContact CG1-CB 3.94Å; G221-A228 CarbonylContact O-C 3.53Å; G221-A228 WeakPolarHBondContact O-CA 3.42Å; T222-A228 HydrophobicContact CG2-CB 4.19Å; A228-F258 HydrophobicContact CB-CB 3.97Å; A228-F258 HydrophobicContact CB-CD1 3.53Å; A228-F258 HydrophobicContact CB-CE1 4.13Å; A228-F258 HydrophobicContact CB-CG 3.77Å; A228-V261 HydrophobicContact CB-CG1 4.09Å
229G78.5Confident86.8Confident28 Ų2853.7 Ų53.729%0.28931%0.311SS..  trans-59.4148.3166.600000110.8V220 G221V220-G229 WeakPolarHBondContact CG1-O 3.23Å; G221-G229 PolarHBondContact O-N 2.7Å
230K86.6Confident86.4Confident122 Ų12251.8 Ų51.853%0.5330%0.304SS..  trans-121.3135.2178.7-63.1-168.6166.1-157.60110.3N260 V261 E263K230-N260 WeakPolarHBondContact CE-O 3.35Å; K230-N260 WeakPolarHBondContact CG-O 3.23Å; K230-V261 WeakPolarHBondContact CA-O 3.39Å; K230-E263 IonicContact NZ-OE1 3.39Å
231L81.7Confident86.5Confident41 Ų4151.8 Ų51.822%0.21530%0.304CS..EExtended strand (participates in β ladder)trans-111.3134.2173.5-178.761.5000110.1L215 Y218 V233 V261 V262 E263L215-L231 HydrophobicContact CD1-CD2 4.17Å; L215-L231 HydrophobicContact CD2-CD2 3.85Å; Y218-L231 HydrophobicContact CD1-CD2 4.14Å; Y218-L231 HydrophobicContact CE1-CB 4.09Å; Y218-L231 HydrophobicContact CE1-CD2 3.85Å; Y218-L231 HydrophobicContact CE2-CD2 4.4Å; L231-V233 HydrophobicContact CD2-CB 4.41Å; L231-V233 HydrophobicContact CD2-CG1 4.04Å; L231-V233 HydrophobicContact CG-CB 4.28Å; L231-V233 HydrophobicContact CG-CG1 4.17Å; L231-V261 PolarHBondContact N-O 2.82Å; L231-V262 HydrophobicContact CB-CG1 4.4Å; L231-V262 HydrophobicContact CB-CG2 4.39Å; L231-V262 CarbonylContact O-C 3.5Å; L231-V262 WeakPolarHBondContact O-CA 3.49Å; L231-E263 PolarHBondContact O-N 2.8Å
232K87.7Confident86.9Confident156 Ų15653.8 Ų53.868%0.67831%0.305SS*.EExtended strand (participates in β ladder)trans-105.2114.5168.1-75.2-172.4-178.6-146.70109.8E263K232-E263 VanDerWaalsContact CA-O 3.3Å; K232-E263 WeakPolarHBondContact CA-O 3.11Å; K232-E263 WeakPolarHBondContact CE-OE2 3.42Å; K232-E263 HydrophobicContact CG-CB 4Å; K232-E263 IonicContact NZ-OE2 2.85Å; K232-E263 PolarHBondContact NZ-OE2 2.96Å
233V81.9Confident87.2Confident21 Ų2153.4 Ų53.413%0.12730%0.303CS..  trans-151.5147.1-17868.20000110.1N213 L215 L231 A236 V262 E263 G264 L267N213-V233 HydrophobicContact CB-CG2 3.89Å; L215-V233 HydrophobicContact CD1-CG1 4.4Å; L231-V233 HydrophobicContact CD2-CB 4.41Å; L231-V233 HydrophobicContact CD2-CG1 4.04Å; L231-V233 HydrophobicContact CG-CB 4.28Å; L231-V233 HydrophobicContact CG-CG1 4.17Å; V233-A236 HydrophobicContact CG1-CB 3.92Å; V233-A236 HydrophobicContact CG2-CB 4.09Å; V233-V262 HydrophobicContact CG1-CG1 3.59Å; V233-E263 PolarHBondContact N-O 2.8Å; V233-G264 WeakPolarHBondContact O-CA 3.28Å; V233-L267 HydrophobicContact CG1-CD2 4Å; V233-L267 WeakPolarHBondContact O-CD2 3.27Å
234N84.4Confident87.6Confident79 Ų7951.7 Ų51.742%0.42229%0.294SS..SBendtrans-115.7156.6173.8-63.7-48.5000109.9N213 G264 S265N213-N234 PolarHBondContact ND2-O 3.26Å; N234-G264 WeakPolarHBondContact OD1-CA 3.4Å; N234-S265 CarbonylContact C-O 3.59Å; N234-S265 VanDerWaalsContact CA-O 3.24Å; N234-S265 WeakPolarHBondContact CA-O 3.32Å; N234-S265 VanDerWaalsContact CG-OG 3.26Å; N234-S265 PolarHBondContact OD1-N 3.01Å; N234-S265 PolarHBondContact OD1-OG 2.86Å
235N86.3Confident87.8Confident56 Ų5648.2 Ų48.230%0.29927%0.273SS..SBendtrans53.266179.4-50-54.4000110.3M212 N213 S265 N266M212-N235 CarbonylContact C-O 3.53Å; M212-N235 VanDerWaalsContact C-O 3.31Å; M212-N235 WeakPolarHBondContact CA-O 3.49Å; M212-N235 WeakPolarHBondContact CB-O 3.41Å; M212-N235 HydrophobicContact CG-CB 4.37Å; N213-N235 PolarHBondContact N-O 2.92Å; N235-S265 PolarHBondContact N-O 3.19Å; N235-N266 CarbonylContact C-O 3.56Å; N235-N266 VanDerWaalsContact CA-O 3.26Å; N235-N266 WeakPolarHBondContact CA-O 3.31Å; N235-N266 PolarHBondContact N-O 3.22Å; N235-N266 WeakPolarHBondContact OD1-CB 3.44Å; N235-N266 PolarHBondContact OD1-ND2 2.86Å
236A85.5Confident87.9Confident0 Ų043.4 Ų43.40%025%0.254CS..EExtended strand (participates in β ladder)trans-140.1145.9-177.600000111.3N213 L215 V233 M238 N266 L267 T268N213-A236 HydrophobicContact CB-CB 4.1Å; L215-A236 HydrophobicContact CD1-CB 4.03Å; L215-A236 HydrophobicContact CG-CB 4.27Å; V233-A236 HydrophobicContact CG1-CB 3.92Å; V233-A236 HydrophobicContact CG2-CB 4.09Å; A236-M238 HydrophobicContact CB-CE 3.97Å; A236-N266 PolarHBondContact N-O 2.87Å; A236-N266 VanDerWaalsContact N-O 3.07Å; A236-L267 HydrophobicContact CB-CD2 4.05Å; A236-L267 CarbonylContact O-C 3.54Å; A236-L267 VanDerWaalsContact O-CA 3.31Å; A236-L267 WeakPolarHBondContact O-CA 3.33Å; A236-T268 PolarHBondContact O-N 2.81Å; A236-T268 PolarHBondContact O-OG1 2.99Å
237S90.1Very high88.3Confident21 Ų2141.8 Ų41.815%0.14724%0.236CC..EExtended strand (participates in β ladder)trans-94139.8167.7168.60000109.2N239 T268 D269S237-N239 VanDerWaalsContact OG-CB 3.31Å; S237-N239 WeakPolarHBondContact OG-CB 3.27Å; S237-N239 PolarHBondContact OG-N 2.95Å; S237-T268 WeakPolarHBondContact CA-OG1 3.26Å; S237-D269 WeakPolarHBondContact CB-OD2 3.42Å; S237-D269 PolarHBondContact OG-OD2 2.82Å
238M93.3Very high88.6Confident0 Ų039.8 Ų39.80%022%0.222CC..  trans-83.82.5175.2-54-62.598.800112.7L215 A236 G240 V241 V262 L267 T268 D269 I273 V292L215-M238 HydrophobicContact CD1-CE 3.43Å; L215-M238 VanDerWaalsContact CD1-CE 3.43Å; L215-M238 HydrophobicContact CD1-SD 4.18Å; A236-M238 HydrophobicContact CB-CE 3.97Å; M238-G240 PolarHBondContact O-N 2.91Å; M238-V241 HydrophobicContact CB-CG2 4.48Å; M238-V241 WeakPolarHBondContact O-CB 3.23Å; M238-V241 PolarHBondContact O-N 3Å; M238-V241 VanDerWaalsContact O-N 3.15Å; M238-V262 HydrophobicContact CE-CG1 4.14Å; M238-V262 HydrophobicContact SD-CB 3.98Å; M238-V262 HydrophobicContact SD-CG1 4.1Å; M238-V262 HydrophobicContact SD-CG2 3.7Å; M238-L267 HydrophobicContact CE-CB 4.43Å; M238-L267 HydrophobicContact CE-CD2 3.93Å; M238-T268 WeakPolarHBondContact CG-O 3.25Å; M238-T268 PolarHBondContact N-O 3.19Å; M238-D269 WeakPolarHBondContact CB-O 3.42Å; M238-I273 HydrophobicContact CB-CD1 4.03Å; M238-I273 HydrophobicContact CB-CG1 3.7Å; M238-I273 HydrophobicContact CG-CD1 4.21Å; M238-I273 HydrophobicContact CG-CG1 4.43Å; M238-V292 HydrophobicContact CG-CG1 4.39Å; M238-V292 HydrophobicContact CG-CG2 3.98Å; M238-V292 HydrophobicContact SD-CG2 4.05Å
239N89.9Confident88.8Confident95 Ų9541.1 Ų41.151%0.50823%0.233SC..THydrogen-bonded Turntrans-61.7128.6172.6-166.8-10.5000110.2N216 S237 D269 A272N216-N239 PolarHBondContact OD1-O 3.11Å; S237-N239 VanDerWaalsContact OG-CB 3.31Å; S237-N239 WeakPolarHBondContact OG-CB 3.27Å; S237-N239 PolarHBondContact OG-N 2.95Å; N239-D269 HydrophobicContact CB-CB 4.47Å; N239-A272 HydrophobicContact CB-CB 4.08Å
240G80.3Confident89.5Confident23 Ų2341.5 Ų41.524%0.23724%0.236CC..THydrogen-bonded Turntrans82.86-176.800000115.4G217 M238G217-G240 PolarHBondContact N-O 3.34Å; G217-G240 VanDerWaalsContact N-O 3.12Å; M238-G240 PolarHBondContact O-N 2.91Å
241V89.8Confident90Very high0 Ų037.1 Ų37.10%022%0.22CC..  trans-84.5133.7168.5175.30000109.8L215 Y218 V220 M238 I273 T274L215-V241 HydrophobicContact CB-CG2 3.58Å; L215-V241 HydrophobicContact CD1-CG2 3.88Å; L215-V241 HydrophobicContact CG-CG2 4.41Å; Y218-V241 HydrophobicContact CD1-CG1 3.98Å; Y218-V241 HydrophobicContact CD1-CG2 4.29Å; Y218-V241 WeakPolarHBondContact O-CA 3.39Å; V220-V241 HydrophobicContact CG2-CG1 4.22Å; M238-V241 HydrophobicContact CB-CG2 4.48Å; M238-V241 WeakPolarHBondContact O-CB 3.23Å; M238-V241 PolarHBondContact O-N 3Å; M238-V241 VanDerWaalsContact O-N 3.15Å; V241-I273 HydrophobicContact CB-CG1 4.27Å; V241-I273 HydrophobicContact CG1-CG1 4.38Å; V241-I273 WeakPolarHBondContact O-CA 3.43Å; V241-T274 PolarHBondContact O-N 3.01Å; V241-T274 VanDerWaalsContact O-N 3.12Å
242E93.1Very high90.7Very high73 Ų7336.9 Ų36.934%0.34122%0.224SC..EExtended strand (participates in β ladder)trans-120.1157.3177.8-49.5-169.6136.600112.3Y218 V219 V220 T274 T276Y218-E242 PolarHBondContact O-N 2.92Å; V219-E242 CarbonylContact C-O 3.54Å; V219-E242 VanDerWaalsContact CA-O 3.32Å; V219-E242 WeakPolarHBondContact CA-O 3.5Å; V219-E242 HydrophobicContact CG2-CB 4.32Å; V220-E242 PolarHBondContact N-O 2.87Å; E242-T274 CarbonylContact C-O 3.59Å; E242-T274 VanDerWaalsContact CA-O 3.25Å; E242-T274 WeakPolarHBondContact CA-O 3.3Å; E242-T276 HydrophobicContact CB-CG2 3.83Å
243I95.2Very high91.2Very high0 Ų034.1 Ų34.10%022%0.217CC..EExtended strand (participates in β ladder)trans-119.6123.6178.2-45.2-67.1000109.1V220 T222 I273 T274 S275 T276 A282 V294 M296V220-I243 HydrophobicContact CB-CD1 3.54Å; V220-I243 HydrophobicContact CG1-CD1 4.3Å; V220-I243 HydrophobicContact CG2-CD1 3.55Å; T222-I243 HydrophobicContact CG2-CG2 3.9Å; I243-I273 HydrophobicContact CD1-CG2 3.76Å; I243-I273 HydrophobicContact CG1-CG2 3.45Å; I243-I273 VanDerWaalsContact CG1-CG2 3.45Å; I243-T274 PolarHBondContact N-O 3.14Å; I243-S275 WeakPolarHBondContact O-CA 3.1Å; I243-S275 PolarHBondContact O-OG 2.72Å; I243-T276 PolarHBondContact O-N 2.86Å; I243-A282 HydrophobicContact CB-CB 4.34Å; I243-A282 HydrophobicContact CG1-CB 3.97Å; I243-V294 HydrophobicContact CD1-CB 4.46Å; I243-V294 HydrophobicContact CD1-CG1 4.15Å; I243-V294 HydrophobicContact CD1-CG2 3.93Å; I243-V294 HydrophobicContact CG1-CG1 3.78Å; I243-V294 HydrophobicContact CG1-CG2 4.29Å; I243-V294 HydrophobicContact CG2-CG1 4.41Å; I243-M296 HydrophobicContact CB-CE 4.03Å; I243-M296 HydrophobicContact CB-SD 3.73Å; I243-M296 HydrophobicContact CG1-SD 4.25Å; I243-M296 HydrophobicContact CG2-CE 4Å; I243-M296 HydrophobicContact CG2-CG 4.26Å; I243-M296 HydrophobicContact CG2-SD 3.61Å
244N93.3Very high92Very high46 Ų4636.8 Ų36.825%0.24623%0.233CC..  trans-79.5171.9177.889.5-8.3000112.1V219 V220 T222 G246 T276V219-N244 HydrophobicContact CG1-CB 3.99Å; V220-N244 PolarHBondContact O-N 2.93Å; V220-N244 VanDerWaalsContact O-N 3.1Å; T222-N244 WeakPolarHBondContact CB-OD1 3.29Å; T222-N244 PolarHBondContact N-OD1 3.39Å; T222-N244 PolarHBondContact OG1-O 2.6Å; T222-N244 PolarHBondContact OG1-OD1 2.91Å; N244-G246 PolarHBondContact OD1-N 2.84Å; N244-T276 WeakPolarHBondContact CA-OG1 3.34Å; N244-T276 HydrophobicContact CB-CG2 4.1Å
245T94.1Very high92.6Very high18 Ų1836.8 Ų36.811%0.1124%0.236CC..  trans-108.922.1-174.351.50000113.5F247 T248 W280 N331T245-F247 PolarHBondContact O-N 2.85Å; T245-F247 VanDerWaalsContact O-N 3.13Å; T245-T248 WeakPolarHBondContact O-CG2 3.21Å; T245-T248 PolarHBondContact O-N 2.85Å; T245-T248 VanDerWaalsContact O-N 3.14Å; T245-T248 PolarHBondContact O-OG1 3.45Å; T245-W280 HydrophobicContact CG2-CB 4.19Å; T245-W280 VanDerWaalsContact CG2-CD1 3.48Å; T245-W280 HydrophobicContact CG2-CG 3.88Å; T245-N331 HydrophobicContact CG2-CB 4.41Å; T245-N331 WeakPolarHBondContact OG1-CB 3.5Å
246G90.5Very high93.2Very high28 Ų2835 Ų3529%0.28923%0.227SC..G310 helixtrans-58.2-26.6179.900000114.5T222 N244 T248T222-G246 WeakPolarHBondContact OG1-CA 3.45Å; T222-G246 PolarHBondContact OG1-N 2.86Å; N244-G246 PolarHBondContact OD1-N 2.84Å; G246-T248 VanDerWaalsContact C-N 3.26Å; G246-T248 PolarHBondContact O-N 2.82Å
247F94.7Very high93.7Very high2 Ų238.1 Ų38.11%0.00925%0.249CC..G310 helixtrans-62.4-26.1176.570.1-90.9000114.5T222 N223 T245 A249 G250 T251 V256 F258 W280 M296T222-F247 HydrophobicContact CG2-CD1 4.1Å; T222-F247 WeakPolarHBondContact OG1-CD1 3.26Å; T222-F247 PolarHBondContact OG1-N 2.88Å; N223-F247 WeakPolarHBondContact O-CA 3.33Å; T245-F247 PolarHBondContact O-N 2.85Å; T245-F247 VanDerWaalsContact O-N 3.13Å; F247-A249 PolarHBondContact O-N 2.93Å; F247-A249 VanDerWaalsContact O-N 3.12Å; F247-G250 PolarHBondContact O-N 3.01Å; F247-T251 HydrophobicContact CD2-CG2 4.13Å; F247-V256 HydrophobicContact CD2-CB 4.02Å; F247-V256 HydrophobicContact CD2-CG1 4.09Å; F247-V256 HydrophobicContact CD2-CG2 3.69Å; F247-V256 HydrophobicContact CE2-CB 3.81Å; F247-V256 HydrophobicContact CE2-CG1 4.37Å; F247-V256 HydrophobicContact CE2-CG2 3.49Å; F247-V256 VanDerWaalsContact CE2-CG2 3.49Å; F247-V256 HydrophobicContact CZ-CB 4.41Å; F247-V256 HydrophobicContact CZ-CG2 4.48Å; F247-F258 HydrophobicContact CB-CE1 4.45Å; F247-F258 HydrophobicContact CB-CZ 3.86Å; F247-F258 AromaticContact CD1-CE2 3.96Å; F247-F258 HydrophobicContact CD1-CE2 3.96Å; F247-F258 AromaticContact CD1-CZ 3.6Å; F247-F258 HydrophobicContact CD1-CZ 3.6Å; F247-F258 HydrophobicContact CE1-CE2 4.22Å; F247-F258 HydrophobicContact CE1-CZ 4.28Å; F247-F258 HydrophobicContact CG-CE2 4.46Å; F247-F258 AromaticContact CG-CZ 3.74Å; F247-F258 HydrophobicContact CG-CZ 3.74Å; F247-W280 HydrophobicContact CE2-CE3 4.44Å; F247-W280 AromaticContact CE2-CH2 3.63Å; F247-W280 HydrophobicContact CE2-CH2 3.63Å; F247-W280 AromaticContact CE2-CZ2 4Å; F247-W280 HydrophobicContact CE2-CZ2 4Å; F247-W280 AromaticContact CE2-CZ3 3.88Å; F247-W280 HydrophobicContact CE2-CZ3 3.88Å; F247-W280 HydrophobicContact CZ-CD2 4.01Å; F247-W280 AromaticContact CZ-CE3 3.79Å; F247-W280 HydrophobicContact CZ-CE3 3.79Å; F247-W280 AromaticContact CZ-CH2 3.8Å; F247-W280 HydrophobicContact CZ-CH2 3.8Å; F247-W280 HydrophobicContact CZ-CZ2 4.03Å; F247-W280 AromaticContact CZ-CZ3 3.67Å; F247-W280 HydrophobicContact CZ-CZ3 3.67Å; F247-M296 HydrophobicContact CE1-CB 4.13Å; F247-M296 HydrophobicContact CE1-CE 4.22Å; F247-M296 HydrophobicContact CE1-CG 3.9Å; F247-M296 HydrophobicContact CZ-CB 3.8Å; F247-M296 HydrophobicContact CZ-CG 4.1Å
248T94.9Very high94.1Very high4 Ų437.5 Ų37.53%0.02524%0.244CC..G310 helixtrans-68.3-15.9-173.665.10000113.2T245 G246 G250 W280 N331T245-T248 WeakPolarHBondContact O-CG2 3.21Å; T245-T248 PolarHBondContact O-N 2.85Å; T245-T248 VanDerWaalsContact O-N 3.14Å; T245-T248 PolarHBondContact O-OG1 3.45Å; G246-T248 VanDerWaalsContact C-N 3.26Å; G246-T248 PolarHBondContact O-N 2.82Å; T248-G250 PolarHBondContact O-N 2.9Å; T248-W280 HydrophobicContact CG2-CH2 4.31Å; T248-W280 HydrophobicContact CG2-CZ2 3.43Å; T248-W280 VanDerWaalsContact CG2-CZ2 3.43Å; T248-N331 PolarHBondContact OG1-ND2 2.92Å
249A93Very high94.2Very high51 Ų5142.4 Ų42.442%0.42127%0.27SS..G310 helixtrans-71.6-15.317300000112.9V224 F247 T328V224-A249 HydrophobicContact CG2-CB 4Å; F247-A249 PolarHBondContact O-N 2.93Å; F247-A249 VanDerWaalsContact O-N 3.12Å; A249-T328 HydrophobicContact CB-CG2 4.02Å
250G93.8Very high94.4Very high35 Ų3539.6 Ų39.636%0.36126%0.255SS..THydrogen-bonded Turntrans-109.6-13.1-178.800000115.8V224 F247 T248V224-G250 WeakPolarHBondContact O-CA 3.49Å; F247-G250 PolarHBondContact O-N 3.01Å; T248-G250 PolarHBondContact O-N 2.9Å
251T96.6Very high95.1Very high30 Ų3038.6 Ų38.618%0.18424%0.244CC..  trans-145.4148-177.6-175.60000112.2F247 D253 V256 N323F247-T251 HydrophobicContact CD2-CG2 4.13Å; T251-D253 HydrophobicContact CG2-CB 4.4Å; T251-D253 WeakPolarHBondContact OG1-CB 3.35Å; T251-D253 PolarHBondContact OG1-N 3.37Å; T251-D253 PolarHBondContact OG1-OD2 3.38Å; T251-V256 HydrophobicContact CG2-CG2 3.97Å; T251-N323 VanDerWaalsContact C-CB 3.42Å; T251-N323 VanDerWaalsContact O-CB 3.31Å; T251-N323 WeakPolarHBondContact O-CB 3.29Å
252A96.7Very high95.1Very high37 Ų3738.6 Ų38.631%0.30624%0.244SC..  trans-97.66.6171.400000112.2T254 Y321 N323A252-T254 PolarHBondContact O-N 3.22Å; A252-Y321 VanDerWaalsContact O-CE1 3.29Å; A252-Y321 WeakPolarHBondContact O-CE1 3.43Å; A252-N323 HydrophobicContact CB-CB 4.01Å
253D97.9Very high95.1Very high98 Ų9837 Ų3752%0.52424%0.237SC..  trans-63.1134.9176.7-63.7-36.2000110.2T251 T255 V256 W280T251-D253 HydrophobicContact CG2-CB 4.4Å; T251-D253 WeakPolarHBondContact OG1-CB 3.35Å; T251-D253 PolarHBondContact OG1-N 3.37Å; T251-D253 PolarHBondContact OG1-OD2 3.38Å; D253-T255 VanDerWaalsContact C-N 3.26Å; D253-T255 PolarHBondContact O-N 2.84Å; D253-V256 HydrophobicContact CB-CG2 4.16Å; D253-W280 WeakPolarHBondContact O-CH2 3.43Å
254T97.8Very high94.8Very high77 Ų7738.1 Ų38.147%0.47225%0.249SC..SBendtrans-86.10.2177.4560000112.8A252 S297 K298 Y321A252-T254 PolarHBondContact O-N 3.22Å; T254-S297 WeakPolarHBondContact O-CA 3.48Å; T254-K298 HydrophobicContact CG2-CB 4.38Å; T254-K298 HydrophobicContact CG2-CD 4.31Å; T254-K298 PolarHBondContact O-N 3Å; T254-Y321 HydrophobicContact CG2-CD1 3.91Å; T254-Y321 HydrophobicContact CG2-CE1 3.93Å
255T98Very high94.5Very high78 Ų7839.1 Ų39.148%0.47926%0.259SS..EExtended strand (participates in β ladder)trans-143125.6173.9-57.30000109.2D253 T295 M296D253-T255 VanDerWaalsContact C-N 3.26Å; D253-T255 PolarHBondContact O-N 2.84Å; T255-T295 HydrophobicContact CG2-CG2 3.68Å; T255-M296 CarbonylContact C-O 3.59Å; T255-M296 VanDerWaalsContact CA-O 3.26Å; T255-M296 WeakPolarHBondContact CA-O 3.2Å
256V97.9Very high94.2Very high18 Ų1842.8 Ų42.811%0.10928%0.278CS..EExtended strand (participates in β ladder)trans-135.2132.5-179.6-178.80000108.9F247 T251 D253 F258 M296F247-V256 HydrophobicContact CD2-CB 4.02Å; F247-V256 HydrophobicContact CD2-CG1 4.09Å; F247-V256 HydrophobicContact CD2-CG2 3.69Å; F247-V256 HydrophobicContact CE2-CB 3.81Å; F247-V256 HydrophobicContact CE2-CG1 4.37Å; F247-V256 HydrophobicContact CE2-CG2 3.49Å; F247-V256 VanDerWaalsContact CE2-CG2 3.49Å; F247-V256 HydrophobicContact CZ-CB 4.41Å; F247-V256 HydrophobicContact CZ-CG2 4.48Å; T251-V256 HydrophobicContact CG2-CG2 3.97Å; D253-V256 HydrophobicContact CB-CG2 4.16Å; V256-F258 HydrophobicContact CG1-CE1 4.07Å; V256-F258 HydrophobicContact CG1-CE2 4.11Å; V256-F258 HydrophobicContact CG1-CZ 3.7Å; V256-M296 PolarHBondContact N-O 2.77Å; V256-M296 PolarHBondContact O-N 3.02Å
257S97.6Very high94.2Very high67 Ų6742.3 Ų42.347%0.46927%0.269SS..EExtended strand (participates in β ladder)trans-112.7142.1179.4-60.60000111.1V294 T295S257-V294 CarbonylContact C-O 3.44Å; S257-V294 WeakPolarHBondContact CA-O 3.17Å; S257-T295 PolarHBondContact OG-OG1 2.84Å
258F97.3Very high94.1Very high7 Ų744.3 Ų44.33%0.03128%0.281CS..EExtended strand (participates in β ladder)trans-122.8112.9176.8-57.7-72.3000109.2T222 G226 A228 F247 V256 V261 D293 V294 M296T222-F258 HydrophobicContact CG2-CD2 4.31Å; T222-F258 HydrophobicContact CG2-CE1 4.07Å; T222-F258 HydrophobicContact CG2-CE2 3.67Å; T222-F258 HydrophobicContact CG2-CZ 3.54Å; G226-F258 VanDerWaalsContact O-CE1 3.31Å; G226-F258 WeakPolarHBondContact O-CE1 3.49Å; A228-F258 HydrophobicContact CB-CB 3.97Å; A228-F258 HydrophobicContact CB-CD1 3.53Å; A228-F258 HydrophobicContact CB-CE1 4.13Å; A228-F258 HydrophobicContact CB-CG 3.77Å; F247-F258 HydrophobicContact CB-CE1 4.45Å; F247-F258 HydrophobicContact CB-CZ 3.86Å; F247-F258 AromaticContact CD1-CE2 3.96Å; F247-F258 HydrophobicContact CD1-CE2 3.96Å; F247-F258 AromaticContact CD1-CZ 3.6Å; F247-F258 HydrophobicContact CD1-CZ 3.6Å; F247-F258 HydrophobicContact CE1-CE2 4.22Å; F247-F258 HydrophobicContact CE1-CZ 4.28Å; F247-F258 HydrophobicContact CG-CE2 4.46Å; F247-F258 AromaticContact CG-CZ 3.74Å; F247-F258 HydrophobicContact CG-CZ 3.74Å; V256-F258 HydrophobicContact CG1-CE1 4.07Å; V256-F258 HydrophobicContact CG1-CE2 4.11Å; V256-F258 HydrophobicContact CG1-CZ 3.7Å; F258-V261 HydrophobicContact CB-CG1 3.5Å; F258-V261 VanDerWaalsContact CB-CG1 3.5Å; F258-D293 WeakPolarHBondContact O-CA 3.33Å; F258-V294 PolarHBondContact N-O 3.33Å; F258-V294 PolarHBondContact O-N 3.46Å; F258-M296 HydrophobicContact CD2-CG 4.18Å; F258-M296 HydrophobicContact CE2-CG 3.72Å
259D96.1Very high94.1Very high103 Ų10347.7 Ų47.755%0.55130%0.299SS*.EExtended strand (participates in β ladder)trans-84.9138.9-178.4-54.9-21000110.8V261 D293D259-V261 PolarHBondContact O-N 2.89Å; D259-D293 WeakPolarHBondContact CA-OD1 3.32Å
260N94.7Very high94.2Very high36 Ų3645.6 Ų45.619%0.19328%0.282CS..EExtended strand (participates in β ladder)trans54.850.2174.2-55.7-85.5000112K230 V262 E263 N291 V292 D293K230-N260 WeakPolarHBondContact CE-O 3.35Å; K230-N260 WeakPolarHBondContact CG-O 3.23Å; N260-V262 VanDerWaalsContact C-N 3.26Å; N260-E263 HydrophobicContact CB-CG 3.84Å; N260-N291 HydrophobicContact CB-CB 4.49Å; N260-N291 WeakPolarHBondContact OD1-CB 3.35Å; N260-N291 PolarHBondContact OD1-ND2 3.02Å; N260-V292 CarbonylContact C-O 3.54Å; N260-V292 WeakPolarHBondContact CA-O 3.18Å; N260-D293 PolarHBondContact N-OD1 2.72Å
261V93.6Very high94.3Very high2 Ų250.2 Ų50.21%0.01230%0.299CS..EExtended strand (participates in β ladder)trans-68.1-30.8174.7-670000111.3V220 A228 K230 L231 F258 D259 V292 V294V220-V261 HydrophobicContact CG1-CB 4.38Å; V220-V261 HydrophobicContact CG1-CG1 4.27Å; A228-V261 HydrophobicContact CB-CG1 4.09Å; K230-V261 WeakPolarHBondContact CA-O 3.39Å; L231-V261 PolarHBondContact N-O 2.82Å; F258-V261 HydrophobicContact CB-CG1 3.5Å; F258-V261 VanDerWaalsContact CB-CG1 3.5Å; D259-V261 PolarHBondContact O-N 2.89Å; V261-V292 HydrophobicContact CG2-CG1 4.35Å; V261-V292 WeakPolarHBondContact CG2-O 3.28Å; V261-V292 PolarHBondContact N-O 2.81Å; V261-V294 HydrophobicContact CG2-CB 4.25Å; V261-V294 HydrophobicContact CG2-CG2 3.58Å
262V90.5Very high94.2Very high0 Ų050.3 Ų50.30%030%0.302CS..EExtended strand (participates in β ladder)trans-129.1119.6169.3-1700000109.4L231 V233 M238 N260 L267 N291 V292L231-V262 HydrophobicContact CB-CG1 4.4Å; L231-V262 HydrophobicContact CB-CG2 4.39Å; L231-V262 CarbonylContact O-C 3.5Å; L231-V262 WeakPolarHBondContact O-CA 3.49Å; V233-V262 HydrophobicContact CG1-CG1 3.59Å; M238-V262 HydrophobicContact CE-CG1 4.14Å; M238-V262 HydrophobicContact SD-CB 3.98Å; M238-V262 HydrophobicContact SD-CG1 4.1Å; M238-V262 HydrophobicContact SD-CG2 3.7Å; N260-V262 VanDerWaalsContact C-N 3.26Å; V262-L267 HydrophobicContact CB-CD1 4.27Å; V262-L267 HydrophobicContact CG1-CD1 3.82Å; V262-L267 HydrophobicContact CG1-CD2 4.21Å; V262-N291 WeakPolarHBondContact O-CA 3.38Å; V262-V292 HydrophobicContact CB-CB 4.15Å; V262-V292 HydrophobicContact CB-CG2 4.5Å; V262-V292 PolarHBondContact N-O 2.83Å; V262-V292 PolarHBondContact O-N 2.78Å
263E92.8Very high94.2Very high40 Ų4048.7 Ų48.719%0.18729%0.288CS..EExtended strand (participates in β ladder)trans-108136.1179.2-71.7175.9-129.600110.3K230 L231 K232 V233 N260 N291K230-E263 IonicContact NZ-OE1 3.39Å; L231-E263 PolarHBondContact O-N 2.8Å; K232-E263 VanDerWaalsContact CA-O 3.3Å; K232-E263 WeakPolarHBondContact CA-O 3.11Å; K232-E263 WeakPolarHBondContact CE-OE2 3.42Å; K232-E263 HydrophobicContact CG-CB 4Å; K232-E263 IonicContact NZ-OE2 2.85Å; K232-E263 PolarHBondContact NZ-OE2 2.96Å; V233-E263 PolarHBondContact N-O 2.8Å; N260-E263 HydrophobicContact CB-CG 3.84Å; E263-N291 WeakPolarHBondContact CA-OD1 3.42Å; E263-N291 HydrophobicContact CG-CB 4.47Å
264G88.2Confident94.1Very high24 Ų2447.3 Ų47.325%0.24728%0.283CS..SBendtrans154.8-159.6175.400000113.9V233 N234 N291V233-G264 WeakPolarHBondContact O-CA 3.28Å; N234-G264 WeakPolarHBondContact OD1-CA 3.4Å; G264-N291 PolarHBondContact N-OD1 3.14Å
265S87.5Confident94Very high67 Ų6744.5 Ų44.547%0.46927%0.267SS..SBendtrans-124.1148.1-175.656.80000110.9N234 N235N234-S265 CarbonylContact C-O 3.59Å; N234-S265 VanDerWaalsContact CA-O 3.24Å; N234-S265 WeakPolarHBondContact CA-O 3.32Å; N234-S265 VanDerWaalsContact CG-OG 3.26Å; N234-S265 PolarHBondContact OD1-N 3.01Å; N234-S265 PolarHBondContact OD1-OG 2.86Å; N235-S265 PolarHBondContact N-O 3.19Å
266N88.6Confident93.8Very high94 Ų9443 Ų4350%0.50326%0.258SS..SBendtrans57.749.3-177.6-166.132.5000112.4N235 A236N235-N266 CarbonylContact C-O 3.56Å; N235-N266 VanDerWaalsContact CA-O 3.26Å; N235-N266 WeakPolarHBondContact CA-O 3.31Å; N235-N266 PolarHBondContact N-O 3.22Å; N235-N266 WeakPolarHBondContact OD1-CB 3.44Å; N235-N266 PolarHBondContact OD1-ND2 2.86Å; A236-N266 PolarHBondContact N-O 2.87Å; A236-N266 VanDerWaalsContact N-O 3.07Å
267L91Very high93.7Very high19 Ų1942.3 Ų42.310%0.09925%0.254CS..EExtended strand (participates in β ladder)trans-91.4131.5172.3-56.7-179.4000109.4V233 A236 M238 V262 V292V233-L267 HydrophobicContact CG1-CD2 4Å; V233-L267 WeakPolarHBondContact O-CD2 3.27Å; A236-L267 HydrophobicContact CB-CD2 4.05Å; A236-L267 CarbonylContact O-C 3.54Å; A236-L267 VanDerWaalsContact O-CA 3.31Å; A236-L267 WeakPolarHBondContact O-CA 3.33Å; M238-L267 HydrophobicContact CE-CB 4.43Å; M238-L267 HydrophobicContact CE-CD2 3.93Å; V262-L267 HydrophobicContact CB-CD1 4.27Å; V262-L267 HydrophobicContact CG1-CD1 3.82Å; V262-L267 HydrophobicContact CG1-CD2 4.21Å; L267-V292 HydrophobicContact CB-CG2 4.14Å; L267-V292 HydrophobicContact CD1-CG2 3.89Å
268T92.2Very high93.6Very high44 Ų4441 Ų4127%0.2724%0.243SC..EExtended strand (participates in β ladder)trans-127.8166.3-175.253.30000111.6A236 S237 M238 A270A236-T268 PolarHBondContact O-N 2.81Å; A236-T268 PolarHBondContact O-OG1 2.99Å; S237-T268 WeakPolarHBondContact CA-OG1 3.26Å; M238-T268 WeakPolarHBondContact CG-O 3.25Å; M238-T268 PolarHBondContact N-O 3.19Å; T268-A270 VanDerWaalsContact C-N 3.31Å; T268-A270 PolarHBondContact O-N 3.41Å
269D94Very high93.6Very high74 Ų7440.7 Ų40.740%0.39624%0.241SC..  trans56.735.4175.3-48.7-39.7000115S237 M238 N239 D271 A272S237-D269 WeakPolarHBondContact CB-OD2 3.42Å; S237-D269 PolarHBondContact OG-OD2 2.82Å; M238-D269 WeakPolarHBondContact CB-O 3.42Å; N239-D269 HydrophobicContact CB-CB 4.47Å; D269-D271 PolarHBondContact O-N 3.29Å; D269-D271 VanDerWaalsContact O-N 3.11Å; D269-A272 HydrophobicContact CB-CB 4.06Å; D269-A272 VanDerWaalsContact O-CB 3.25Å; D269-A272 WeakPolarHBondContact O-CB 3.49Å; D269-A272 PolarHBondContact O-N 2.73Å
270A95.2Very high93.8Very high8 Ų836 Ų367%0.06622%0.216CC..G310 helixtrans-55-30.9179.600000113.1T268 A272 I273 G284 V292T268-A270 VanDerWaalsContact C-N 3.31Å; T268-A270 PolarHBondContact O-N 3.41Å; A270-A272 PolarHBondContact O-N 2.99Å; A270-I273 WeakPolarHBondContact O-CG1 3.24Å; A270-I273 PolarHBondContact O-N 2.93Å; A270-G284 CarbonylContact O-C 3.56Å; A270-G284 WeakPolarHBondContact O-CA 3.2Å; A270-G284 PolarHBondContact O-N 3.45Å; A270-V292 HydrophobicContact CB-CG1 4.04Å; A270-V292 HydrophobicContact CB-CG2 4.22Å
271D95.7Very high93.9Very high132 Ų13237.6 Ų37.671%0.70623%0.227SC*.G310 helixtrans-72.4-10.7176.261.6-34.5000114.3D269 I273D269-D271 PolarHBondContact O-N 3.29Å; D269-D271 VanDerWaalsContact O-N 3.11Å; D271-I273 VanDerWaalsContact C-N 3.35Å
272A94.8Very high94.2Very high31 Ų3138 Ų3826%0.25623%0.231SC..G310 helixtrans-84.2-4.8176.700000114.1N239 D269 A270 T274N239-A272 HydrophobicContact CB-CB 4.08Å; D269-A272 HydrophobicContact CB-CB 4.06Å; D269-A272 VanDerWaalsContact O-CB 3.25Å; D269-A272 WeakPolarHBondContact O-CB 3.49Å; D269-A272 PolarHBondContact O-N 2.73Å; A270-A272 PolarHBondContact O-N 2.99Å; A272-T274 PolarHBondContact O-N 2.68Å
273I96Very high94.5Very high4 Ų445.1 Ų45.12%0.02126%0.262CS..  trans-63.6130.7175.7-65.1179.6000110.2M238 V241 I243 A270 D271 A282 V292 V294M238-I273 HydrophobicContact CB-CD1 4.03Å; M238-I273 HydrophobicContact CB-CG1 3.7Å; M238-I273 HydrophobicContact CG-CD1 4.21Å; M238-I273 HydrophobicContact CG-CG1 4.43Å; V241-I273 HydrophobicContact CB-CG1 4.27Å; V241-I273 HydrophobicContact CG1-CG1 4.38Å; V241-I273 WeakPolarHBondContact O-CA 3.43Å; I243-I273 HydrophobicContact CD1-CG2 3.76Å; I243-I273 HydrophobicContact CG1-CG2 3.45Å; I243-I273 VanDerWaalsContact CG1-CG2 3.45Å; A270-I273 WeakPolarHBondContact O-CG1 3.24Å; A270-I273 PolarHBondContact O-N 2.93Å; D271-I273 VanDerWaalsContact C-N 3.35Å; I273-A282 HydrophobicContact CG2-CB 4.05Å; I273-V292 HydrophobicContact CD1-CG1 3.65Å; I273-V294 HydrophobicContact CD1-CG2 3.69Å; I273-V294 HydrophobicContact CG2-CG2 4.09Å
274T95.7Very high94.7Very high68 Ų6843.4 Ų43.442%0.41726%0.255SS..EExtended strand (participates in β ladder)trans-114.8171.5178.8560000112.4V241 E242 I243 A272 A282V241-T274 PolarHBondContact O-N 3.01Å; V241-T274 VanDerWaalsContact O-N 3.12Å; E242-T274 CarbonylContact C-O 3.59Å; E242-T274 VanDerWaalsContact CA-O 3.25Å; E242-T274 WeakPolarHBondContact CA-O 3.3Å; I243-T274 PolarHBondContact N-O 3.14Å; A272-T274 PolarHBondContact O-N 2.68Å; T274-A282 VanDerWaalsContact C-CB 3.45Å; T274-A282 WeakPolarHBondContact O-CB 3.4Å
275S97.3Very high95.2Very high18 Ų1844.9 Ų44.913%0.12626%0.262CS..EExtended strand (participates in β ladder)trans-97.3148.9170.8-175.10000110.4I243 S277 W280 M296I243-S275 WeakPolarHBondContact O-CA 3.1Å; I243-S275 PolarHBondContact O-OG 2.72Å; S275-S277 PolarHBondContact O-N 3.43Å; S275-S277 PolarHBondContact OG-N 2.97Å; S275-S277 PolarHBondContact OG-O 2.84Å; S275-W280 VanDerWaalsContact CB-O 3.28Å; S275-W280 WeakPolarHBondContact CB-O 3.19Å; S275-M296 WeakPolarHBondContact OG-CE 3.44Å
276T92.8Very high95.6Very high47 Ų4745.5 Ų45.529%0.28826%0.263SS..SBendtrans-70-3.8169.170.40000113.2V219 E242 I243 N244V219-T276 HydrophobicContact CG1-CG2 3.72Å; V219-T276 HydrophobicContact CG2-CG2 4.48Å; E242-T276 HydrophobicContact CB-CG2 3.83Å; I243-T276 PolarHBondContact O-N 2.86Å; N244-T276 WeakPolarHBondContact CA-OG1 3.34Å; N244-T276 HydrophobicContact CB-CG2 4.1Å
277S95.4Very high95.9Very high4 Ų442.8 Ų42.83%0.02825%0.248CC..SBendtrans-128.6140.5-177.8-178.10000111.7S275 V279 W280 N331 V332S275-S277 PolarHBondContact O-N 3.43Å; S275-S277 PolarHBondContact OG-N 2.97Å; S275-S277 PolarHBondContact OG-O 2.84Å; S277-V279 VanDerWaalsContact C-N 3.27Å; S277-V279 PolarHBondContact O-N 2.83Å; S277-V279 VanDerWaalsContact OG-CG2 3.28Å; S277-V279 WeakPolarHBondContact OG-CG2 3.27Å; S277-V279 PolarHBondContact OG-N 2.87Å; S277-W280 PolarHBondContact O-N 2.78Å; S277-N331 WeakPolarHBondContact OG-CA 3.29Å; S277-N331 PolarHBondContact OG-O 2.8Å; S277-V332 VanDerWaalsContact CA-O 3.25Å; S277-V332 WeakPolarHBondContact CA-O 3.33Å; S277-V332 WeakPolarHBondContact CB-O 3.34Å; S277-V332 PolarHBondContact OG-N 3.11Å; S277-V332 PolarHBondContact OG-O 3.09Å
278V96.7Very high96Very high39 Ų3947.3 Ų47.324%0.23629%0.288CS..THydrogen-bonded Turntrans-71.5-20.3176.1-69.80000113.6W280 N299 V304 V332 G333V278-W280 PolarHBondContact O-N 3.35Å; V278-N299 PolarHBondContact O-ND2 3.24Å; V278-V304 HydrophobicContact CB-CG1 3.9Å; V278-V304 HydrophobicContact CG2-CG1 3.77Å; V278-V332 HydrophobicContact CG2-CG2 4.38Å; V278-V332 PolarHBondContact N-O 3.01Å; V278-V332 VanDerWaalsContact N-O 3.09Å; V278-G333 WeakPolarHBondContact CG1-O 3.46Å
279V97.9Very high96.1Very high0 Ų049.7 Ų49.70%031%0.307CS..THydrogen-bonded Turntrans-86.12.5179.8-57.50000112.9S277 N299 Y301 L330 N331 L338S277-V279 VanDerWaalsContact C-N 3.27Å; S277-V279 PolarHBondContact O-N 2.83Å; S277-V279 VanDerWaalsContact OG-CG2 3.28Å; S277-V279 WeakPolarHBondContact OG-CG2 3.27Å; S277-V279 PolarHBondContact OG-N 2.87Å; V279-N299 PolarHBondContact O-N 2.68Å; V279-Y301 HydrophobicContact CB-CE1 4.26Å; V279-Y301 HydrophobicContact CG1-CD1 3.94Å; V279-Y301 HydrophobicContact CG1-CE1 3.8Å; V279-L330 WeakPolarHBondContact CG2-O 3.49Å; V279-N331 HydrophobicContact CG2-CB 4.39Å; V279-N331 WeakPolarHBondContact CG2-OD1 3.23Å; V279-L338 HydrophobicContact CG1-CD1 4.06Å; V279-L338 HydrophobicContact CG1-CD2 3.86Å
280W98.4Very high96Very high5 Ų547.5 Ų47.52%0.01930%0.302CS..EExtended strand (participates in β ladder)trans-132144.9172.7-71.388.7000111T245 F247 T248 D253 S275 S277 V278 M296 S297 K298 N331T245-W280 HydrophobicContact CG2-CB 4.19Å; T245-W280 VanDerWaalsContact CG2-CD1 3.48Å; T245-W280 HydrophobicContact CG2-CG 3.88Å; F247-W280 HydrophobicContact CE2-CE3 4.44Å; F247-W280 AromaticContact CE2-CH2 3.63Å; F247-W280 HydrophobicContact CE2-CH2 3.63Å; F247-W280 AromaticContact CE2-CZ2 4Å; F247-W280 HydrophobicContact CE2-CZ2 4Å; F247-W280 AromaticContact CE2-CZ3 3.88Å; F247-W280 HydrophobicContact CE2-CZ3 3.88Å; F247-W280 HydrophobicContact CZ-CD2 4.01Å; F247-W280 AromaticContact CZ-CE3 3.79Å; F247-W280 HydrophobicContact CZ-CE3 3.79Å; F247-W280 AromaticContact CZ-CH2 3.8Å; F247-W280 HydrophobicContact CZ-CH2 3.8Å; F247-W280 HydrophobicContact CZ-CZ2 4.03Å; F247-W280 AromaticContact CZ-CZ3 3.67Å; F247-W280 HydrophobicContact CZ-CZ3 3.67Å; T248-W280 HydrophobicContact CG2-CH2 4.31Å; T248-W280 HydrophobicContact CG2-CZ2 3.43Å; T248-W280 VanDerWaalsContact CG2-CZ2 3.43Å; D253-W280 WeakPolarHBondContact O-CH2 3.43Å; S275-W280 VanDerWaalsContact CB-O 3.28Å; S275-W280 WeakPolarHBondContact CB-O 3.19Å; S277-W280 PolarHBondContact O-N 2.78Å; V278-W280 PolarHBondContact O-N 3.35Å; W280-M296 HydrophobicContact CB-CE 4.04Å; W280-M296 HydrophobicContact CE3-CB 3.9Å; W280-M296 HydrophobicContact CZ3-CB 4.19Å; W280-S297 CarbonylContact C-O 3.5Å; W280-S297 WeakPolarHBondContact CA-O 3.27Å; W280-K298 HydrophobicContact CD2-CB 4.25Å; W280-K298 HydrophobicContact CD2-CG 4.5Å; W280-K298 HydrophobicContact CE3-CB 4.08Å; W280-K298 HydrophobicContact CH2-CB 3.85Å; W280-K298 HydrophobicContact CH2-CG 4.47Å; W280-K298 HydrophobicContact CZ2-CB 4.01Å; W280-K298 HydrophobicContact CZ2-CG 4.13Å; W280-K298 HydrophobicContact CZ3-CB 3.89Å; W280-N331 PolarHBondContact NE1-OD1 3.07Å
281T98.4Very high95.9Very high69 Ų6948.2 Ų48.242%0.42331%0.305SS..EExtended strand (participates in β ladder)trans-110.9124.7169.4-67.40000108.7M296 S297 N299T281-M296 CarbonylContact O-C 3.56Å; T281-M296 WeakPolarHBondContact O-CA 3.45Å; T281-S297 PolarHBondContact N-O 2.77Å; T281-S297 PolarHBondContact O-N 3.16Å; T281-N299 PolarHBondContact OG1-ND2 2.85Å; T281-N299 VanDerWaalsContact OG1-ND2 3.1Å; T281-N299 PolarHBondContact OG1-OD1 3.31Å
282A98.3Very high96Very high11 Ų1142 Ų429%0.09127%0.271CS..EExtended strand (participates in β ladder)trans-88.6137.9168.500000109.3I243 I273 T274 V294 M296I243-A282 HydrophobicContact CB-CB 4.34Å; I243-A282 HydrophobicContact CG1-CB 3.97Å; I273-A282 HydrophobicContact CG2-CB 4.05Å; T274-A282 VanDerWaalsContact C-CB 3.45Å; T274-A282 WeakPolarHBondContact O-CB 3.4Å; A282-V294 HydrophobicContact CB-CG1 4.35Å; A282-M296 HydrophobicContact CB-CE 4.25Å; A282-M296 HydrophobicContact CB-SD 3.45Å; A282-M296 WeakPolarHBondContact CB-SD 3.39Å
283K97.9Very high96.1Very high149 Ų14941.9 Ų41.965%0.64827%0.267SS*.EExtended strand (participates in β ladder)trans-131.3110.2172-176.4179.4-179.2-179.90108.9V294 T295K283-V294 WeakPolarHBondContact O-CA 3.41Å; K283-T295 PolarHBondContact N-O 2.93Å; K283-T295 PolarHBondContact O-N 2.85Å
284G97.2Very high96.2Very high5 Ų541.7 Ų41.75%0.05227%0.266CS..EExtended strand (participates in β ladder)trans-82.7152.2173.500000112.8A270 D293A270-G284 CarbonylContact O-C 3.56Å; A270-G284 WeakPolarHBondContact O-CA 3.2Å; A270-G284 PolarHBondContact O-N 3.45Å; G284-D293 CarbonylContact C-O 3.58Å; G284-D293 VanDerWaalsContact CA-O 3.24Å; G284-D293 WeakPolarHBondContact CA-O 3.22Å
285S97.4Very high96.4Very high55 Ų5540.4 Ų40.439%0.38526%0.257SS..EExtended strand (participates in β ladder)trans-149.3147.3175.154.50000110.8V292 D293S285-V292 WeakPolarHBondContact O-CA 3.36Å; S285-D293 PolarHBondContact N-O 3.16Å; S285-D293 PolarHBondContact O-N 2.86Å
286T96.2Very high96.4Very high79 Ų7939.5 Ų39.549%0.48525%0.251SS..EExtended strand (participates in β ladder)trans-86.3128.8174.3-50.50000110.6N291T286-N291 CarbonylContact C-O 3.46Å; T286-N291 VanDerWaalsContact CA-O 3.27Å; T286-N291 WeakPolarHBondContact CA-O 3.42Å
287D94.7Very high96.7Very high38 Ų3839.4 Ų39.420%0.20325%0.253CS..  trans-78.9178.4178.288.5-21.2000112.2S289 G290 N291 D293D287-S289 PolarHBondContact O-N 3.49Å; D287-S289 VanDerWaalsContact OD1-CA 3.27Å; D287-S289 WeakPolarHBondContact OD1-CA 3.13Å; D287-S289 VanDerWaalsContact OD1-CB 3.31Å; D287-S289 WeakPolarHBondContact OD1-CB 3.37Å; D287-S289 PolarHBondContact OD1-N 2.77Å; D287-S289 WeakPolarHBondContact OD2-CB 3.38Å; D287-S289 PolarHBondContact OD2-OG 2.69Å; D287-S289 VanDerWaalsContact OD2-OG 3.14Å; D287-G290 PolarHBondContact O-N 3.09Å; D287-G290 PolarHBondContact OD1-N 2.8Å; D287-N291 PolarHBondContact N-O 3.39Å; D287-N291 PolarHBondContact OD1-N 2.81Å; D287-D293 WeakPolarHBondContact CB-OD2 3.42Å
288A94.8Very high96.8Very high114 Ų11440.7 Ų40.794%0.94226%0.258SS*.THydrogen-bonded Turntrans-65.8-17.7178.600000113.9
289S93.2Very high96.9Very high93 Ų9341 Ų4165%0.6526%0.258SS*.THydrogen-bonded Turntrans-90.7-9.8179.1-42.40000112.5D287D287-S289 PolarHBondContact O-N 3.49Å; D287-S289 VanDerWaalsContact OD1-CA 3.27Å; D287-S289 WeakPolarHBondContact OD1-CA 3.13Å; D287-S289 VanDerWaalsContact OD1-CB 3.31Å; D287-S289 WeakPolarHBondContact OD1-CB 3.37Å; D287-S289 PolarHBondContact OD1-N 2.77Å; D287-S289 WeakPolarHBondContact OD2-CB 3.38Å; D287-S289 PolarHBondContact OD2-OG 2.69Å; D287-S289 VanDerWaalsContact OD2-OG 3.14Å
290G91.4Very high96.9Very high29 Ų2942.3 Ų42.330%0.29927%0.269SS..SBendtrans90.14.5-174.600000114.5D287D287-G290 PolarHBondContact O-N 3.09Å; D287-G290 PolarHBondContact OD1-N 2.8Å
291N94.7Very high96.9Very high23 Ų2342.1 Ų42.112%0.12327%0.268CS..PPolyproline II helixtrans-83.4162.1175.8-58.2-37.4000110.6N260 V262 E263 G264 T286 D287N260-N291 HydrophobicContact CB-CB 4.49Å; N260-N291 WeakPolarHBondContact OD1-CB 3.35Å; N260-N291 PolarHBondContact OD1-ND2 3.02Å; V262-N291 WeakPolarHBondContact O-CA 3.38Å; E263-N291 WeakPolarHBondContact CA-OD1 3.42Å; E263-N291 HydrophobicContact CG-CB 4.47Å; G264-N291 PolarHBondContact N-OD1 3.14Å; T286-N291 CarbonylContact C-O 3.46Å; T286-N291 VanDerWaalsContact CA-O 3.27Å; T286-N291 WeakPolarHBondContact CA-O 3.42Å; D287-N291 PolarHBondContact N-O 3.39Å; D287-N291 PolarHBondContact OD1-N 2.81Å
292V96.9Very high96.9Very high1 Ų141 Ų411%0.00626%0.262CS..EExtended strand (participates in β ladder)trans-101123.1178.6-179.40000110.1M238 N260 V261 V262 L267 A270 I273 S285M238-V292 HydrophobicContact CG-CG1 4.39Å; M238-V292 HydrophobicContact CG-CG2 3.98Å; M238-V292 HydrophobicContact SD-CG2 4.05Å; N260-V292 CarbonylContact C-O 3.54Å; N260-V292 WeakPolarHBondContact CA-O 3.18Å; V261-V292 HydrophobicContact CG2-CG1 4.35Å; V261-V292 WeakPolarHBondContact CG2-O 3.28Å; V261-V292 PolarHBondContact N-O 2.81Å; V262-V292 HydrophobicContact CB-CB 4.15Å; V262-V292 HydrophobicContact CB-CG2 4.5Å; V262-V292 PolarHBondContact N-O 2.83Å; V262-V292 PolarHBondContact O-N 2.78Å; L267-V292 HydrophobicContact CB-CG2 4.14Å; L267-V292 HydrophobicContact CD1-CG2 3.89Å; A270-V292 HydrophobicContact CB-CG1 4.04Å; A270-V292 HydrophobicContact CB-CG2 4.22Å; I273-V292 HydrophobicContact CD1-CG1 3.65Å; S285-V292 WeakPolarHBondContact O-CA 3.36Å
293D97.3Very high96.9Very high29 Ų2946.7 Ų46.716%0.15529%0.291CS..EExtended strand (participates in β ladder)trans-100.3156.2168.6-60.1-22.8000109.2F258 D259 N260 G284 S285 D287F258-D293 WeakPolarHBondContact O-CA 3.33Å; D259-D293 WeakPolarHBondContact CA-OD1 3.32Å; N260-D293 PolarHBondContact N-OD1 2.72Å; G284-D293 CarbonylContact C-O 3.58Å; G284-D293 VanDerWaalsContact CA-O 3.24Å; G284-D293 WeakPolarHBondContact CA-O 3.22Å; S285-D293 PolarHBondContact N-O 3.16Å; S285-D293 PolarHBondContact O-N 2.86Å; D287-D293 WeakPolarHBondContact CB-OD2 3.42Å
294V98.2Very high96.9Very high0 Ų040.5 Ų40.50%027%0.265CS..EExtended strand (participates in β ladder)trans-130.8134.3176.81650000109.9I243 S257 F258 V261 I273 A282 K283 M296I243-V294 HydrophobicContact CD1-CB 4.46Å; I243-V294 HydrophobicContact CD1-CG1 4.15Å; I243-V294 HydrophobicContact CD1-CG2 3.93Å; I243-V294 HydrophobicContact CG1-CG1 3.78Å; I243-V294 HydrophobicContact CG1-CG2 4.29Å; I243-V294 HydrophobicContact CG2-CG1 4.41Å; S257-V294 CarbonylContact C-O 3.44Å; S257-V294 WeakPolarHBondContact CA-O 3.17Å; F258-V294 PolarHBondContact N-O 3.33Å; F258-V294 PolarHBondContact O-N 3.46Å; V261-V294 HydrophobicContact CG2-CB 4.25Å; V261-V294 HydrophobicContact CG2-CG2 3.58Å; I273-V294 HydrophobicContact CD1-CG2 3.69Å; I273-V294 HydrophobicContact CG2-CG2 4.09Å; A282-V294 HydrophobicContact CB-CG1 4.35Å; K283-V294 WeakPolarHBondContact O-CA 3.41Å; V294-M296 HydrophobicContact CG1-CG 4.3Å; V294-M296 HydrophobicContact CG1-SD 3.89Å
295T98.4Very high96.9Very high40 Ų4041.1 Ų41.125%0.24527%0.27CS..EExtended strand (participates in β ladder)trans-111.2124.4166.6-61.60000110.3T255 S257 K283T255-T295 HydrophobicContact CG2-CG2 3.68Å; S257-T295 PolarHBondContact OG-OG1 2.84Å; K283-T295 PolarHBondContact N-O 2.93Å; K283-T295 PolarHBondContact O-N 2.85Å
296M98.4Very high96.9Very high0 Ų043.7 Ų43.70%028%0.283CS..EExtended strand (participates in β ladder)trans-93.5128.5173.1-59.9-60-76.800109.4I243 F247 T255 V256 F258 S275 W280 T281 A282 V294I243-M296 HydrophobicContact CB-CE 4.03Å; I243-M296 HydrophobicContact CB-SD 3.73Å; I243-M296 HydrophobicContact CG1-SD 4.25Å; I243-M296 HydrophobicContact CG2-CE 4Å; I243-M296 HydrophobicContact CG2-CG 4.26Å; I243-M296 HydrophobicContact CG2-SD 3.61Å; F247-M296 HydrophobicContact CE1-CB 4.13Å; F247-M296 HydrophobicContact CE1-CE 4.22Å; F247-M296 HydrophobicContact CE1-CG 3.9Å; F247-M296 HydrophobicContact CZ-CB 3.8Å; F247-M296 HydrophobicContact CZ-CG 4.1Å; T255-M296 CarbonylContact C-O 3.59Å; T255-M296 VanDerWaalsContact CA-O 3.26Å; T255-M296 WeakPolarHBondContact CA-O 3.2Å; V256-M296 PolarHBondContact N-O 2.77Å; V256-M296 PolarHBondContact O-N 3.02Å; F258-M296 HydrophobicContact CD2-CG 4.18Å; F258-M296 HydrophobicContact CE2-CG 3.72Å; S275-M296 WeakPolarHBondContact OG-CE 3.44Å; W280-M296 HydrophobicContact CB-CE 4.04Å; W280-M296 HydrophobicContact CE3-CB 3.9Å; W280-M296 HydrophobicContact CZ3-CB 4.19Å; T281-M296 CarbonylContact O-C 3.56Å; T281-M296 WeakPolarHBondContact O-CA 3.45Å; A282-M296 HydrophobicContact CB-CE 4.25Å; A282-M296 HydrophobicContact CB-SD 3.45Å; A282-M296 WeakPolarHBondContact CB-SD 3.39Å; V294-M296 HydrophobicContact CG1-CG 4.3Å; V294-M296 HydrophobicContact CG1-SD 3.89Å
297S98.5Very high96.9Very high45 Ų4542.3 Ų42.332%0.31527%0.273SS..EExtended strand (participates in β ladder)trans-123.3132.6175.3-60.10000110.5T254 W280 T281T254-S297 WeakPolarHBondContact O-CA 3.48Å; W280-S297 CarbonylContact C-O 3.5Å; W280-S297 WeakPolarHBondContact CA-O 3.27Å; T281-S297 PolarHBondContact N-O 2.77Å; T281-S297 PolarHBondContact O-N 3.16Å
298K98.5Very high96.9Very high30 Ų3044.6 Ų44.613%0.1330%0.297CS..EExtended strand (participates in β ladder)trans-73.8131.2179.5-167.8-166.7177.6-65.40110.4T254 W280 D318 Y321T254-K298 HydrophobicContact CG2-CB 4.38Å; T254-K298 HydrophobicContact CG2-CD 4.31Å; T254-K298 PolarHBondContact O-N 3Å; W280-K298 HydrophobicContact CD2-CB 4.25Å; W280-K298 HydrophobicContact CD2-CG 4.5Å; W280-K298 HydrophobicContact CE3-CB 4.08Å; W280-K298 HydrophobicContact CH2-CB 3.85Å; W280-K298 HydrophobicContact CH2-CG 4.47Å; W280-K298 HydrophobicContact CZ2-CB 4.01Å; W280-K298 HydrophobicContact CZ2-CG 4.13Å; W280-K298 HydrophobicContact CZ3-CB 3.89Å; K298-D318 IonicContact NZ-OD1 2.76Å; K298-D318 PolarHBondContact NZ-OD1 3Å; K298-Y321 HydrophobicContact CD-CD1 4.19Å; K298-Y321 HydrophobicContact CD-CD2 3.95Å; K298-Y321 HydrophobicContact CD-CE1 3.88Å; K298-Y321 HydrophobicContact CD-CE2 3.66Å; K298-Y321 HydrophobicContact CD-CG 4.22Å
299N98.4Very high96.9Very high45 Ų4541.2 Ų41.224%0.24127%0.267CS..PPolyproline II helixtrans-83140.1167.9-60.9-35.8000109.8V278 V279 T281 V304V278-N299 PolarHBondContact O-ND2 3.24Å; V279-N299 PolarHBondContact O-N 2.68Å; T281-N299 PolarHBondContact OG1-ND2 2.85Å; T281-N299 VanDerWaalsContact OG1-ND2 3.1Å; T281-N299 PolarHBondContact OG1-OD1 3.31Å; N299-V304 HydrophobicContact CB-CG2 3.56Å
300A98.5Very high97Very high29 Ų2936.8 Ų36.824%0.2424%0.236CC..PPolyproline II helixtrans-63.7139.5172.100000109.5T302 D303 V304 D318A300-T302 PolarHBondContact O-N 3.22Å; A300-D303 HydrophobicContact CB-CB 4.35Å; A300-D303 PolarHBondContact O-N 3.43Å; A300-V304 WeakPolarHBondContact O-CG2 3.37Å; A300-V304 PolarHBondContact O-N 3.01Å; A300-D318 WeakPolarHBondContact CA-OD1 3.35Å
301Y98.6Very high97.3Very high0 Ų038.5 Ų38.50%024%0.238CC..Hα-helixtrans-60-33.8176.1-64.7-65000110.9V279 D303 V304 A305 L317 D318 F327 L330 L338V279-Y301 HydrophobicContact CB-CE1 4.26Å; V279-Y301 HydrophobicContact CG1-CD1 3.94Å; V279-Y301 HydrophobicContact CG1-CE1 3.8Å; Y301-D303 PolarHBondContact O-N 3.41Å; Y301-V304 PolarHBondContact O-N 3.35Å; Y301-A305 WeakPolarHBondContact O-CB 3.44Å; Y301-A305 PolarHBondContact O-N 3.41Å; Y301-L317 HydrophobicContact CD2-CB 3.72Å; Y301-L317 HydrophobicContact CE2-CB 3.94Å; Y301-D318 WeakPolarHBondContact CD2-OD1 3.43Å; Y301-D318 VanDerWaalsContact N-CG 3.29Å; Y301-D318 PolarHBondContact N-OD1 2.85Å; Y301-D318 PolarHBondContact N-OD2 3.3Å; Y301-F327 HydrophobicContact CE2-CD1 4.07Å; Y301-F327 HydrophobicContact CE2-CE1 4.08Å; Y301-L330 HydrophobicContact CE1-CB 3.9Å; Y301-L330 HydrophobicContact CE1-CD1 4.16Å; Y301-L338 HydrophobicContact CD1-CD1 3.9Å; Y301-L338 HydrophobicContact CD1-CD2 4.32Å; Y301-L338 HydrophobicContact CE1-CD1 4.16Å
302T98.3Very high97.4Very high47 Ų4740 Ų4029%0.28825%0.246SC..Hα-helixtrans-63.6-25.5175.656.30000114.3A300 A314 K315 D318A300-T302 PolarHBondContact O-N 3.22Å; T302-A314 HydrophobicContact CG2-CB 3.9Å; T302-K315 HydrophobicContact CG2-CB 4.32Å; T302-K315 HydrophobicContact CG2-CG 3.53Å; T302-D318 PolarHBondContact N-OD2 3.16Å; T302-D318 VanDerWaalsContact N-OD2 3.13Å
303D98Very high97.5Very high130 Ų13040.1 Ų40.170%0.69525%0.247SC*.Hα-helixtrans-88.1-27.8-179-62.8-16.2000111.5A300 Y301A300-D303 HydrophobicContact CB-CB 4.35Å; A300-D303 PolarHBondContact O-N 3.43Å; Y301-D303 PolarHBondContact O-N 3.41Å
304V98.1Very high97.6Very high18 Ų1838.7 Ų38.711%0.10924%0.239CC..Hα-helixtrans-90.3-39.4-179.3-174.70000111.6V278 N299 A300 Y301 T306 T335 L338V278-V304 HydrophobicContact CB-CG1 3.9Å; V278-V304 HydrophobicContact CG2-CG1 3.77Å; N299-V304 HydrophobicContact CB-CG2 3.56Å; A300-V304 WeakPolarHBondContact O-CG2 3.37Å; A300-V304 PolarHBondContact O-N 3.01Å; Y301-V304 PolarHBondContact O-N 3.35Å; V304-T306 PolarHBondContact O-N 3.36Å; V304-T335 WeakPolarHBondContact O-CG2 3.46Å; V304-L338 HydrophobicContact CB-CD2 3.7Å; V304-L338 HydrophobicContact CG1-CD2 3.49Å; V304-L338 VanDerWaalsContact CG1-CD2 3.49Å
305A97.6Very high97.6Very high19 Ų1943.5 Ų43.516%0.15726%0.26CS..  trans-68.1131.4-179.200000110.9Y301 V310 N339 L342Y301-A305 WeakPolarHBondContact O-CB 3.44Å; Y301-A305 PolarHBondContact O-N 3.41Å; A305-V310 HydrophobicContact CB-CG2 4.07Å; A305-N339 WeakPolarHBondContact CA-OD1 3.43Å; A305-L342 HydrophobicContact CB-CD1 3.98Å
306T97.2Very high97.6Very high109 Ų10941.9 Ų41.967%0.66925%0.251SS*.  trans-108.9-13-178.352.40000113.1V304 T335 N339V304-T306 PolarHBondContact O-N 3.36Å; T306-T335 HydrophobicContact CG2-CG2 3.82Å; T306-N339 PolarHBondContact N-OD1 2.9Å; T306-N339 VanDerWaalsContact N-OD1 3.14Å; T306-N339 PolarHBondContact OG1-ND2 3.28Å
307D95.2Very high97.6Very high49 Ų4942 Ų4226%0.26225%0.251SS..  trans-87.2118.3176.2-167.2-38.7000110.6S309 V310 N339 K343D307-S309 VanDerWaalsContact CG-OG 3.23Å; D307-S309 PolarHBondContact O-N 3.33Å; D307-S309 WeakPolarHBondContact OD1-CB 3.31Å; D307-S309 PolarHBondContact OD1-N 2.92Å; D307-S309 PolarHBondContact OD1-OG 3.47Å; D307-V310 HydrophobicContact CB-CG2 4.22Å; D307-V310 WeakPolarHBondContact O-CG2 3.5Å; D307-V310 PolarHBondContact O-N 3Å; D307-N339 HydrophobicContact CB-CB 4.25Å; D307-N339 PolarHBondContact N-OD1 3.4Å; D307-K343 WeakPolarHBondContact OD2-CE 3.45Å; D307-K343 IonicContact OD2-NZ 3.13Å; D307-K343 PolarHBondContact OD2-NZ 3.48Å
308A95Very high97.6Very high87 Ų8741.8 Ų41.872%0.71925%0.247SC*.G310 helixtrans-61.7-26.5-178.200000113.5V310 N311A308-V310 PolarHBondContact O-N 2.85Å; A308-N311 WeakPolarHBondContact O-CB 3.49Å; A308-N311 PolarHBondContact O-N 3.44Å
309S93.9Very high97.5Very high43 Ų4343.6 Ų43.630%0.30127%0.267SS..G310 helixtrans-65.4-19.918062.40000113.6D307D307-S309 VanDerWaalsContact CG-OG 3.23Å; D307-S309 PolarHBondContact O-N 3.33Å; D307-S309 WeakPolarHBondContact OD1-CB 3.31Å; D307-S309 PolarHBondContact OD1-N 2.92Å; D307-S309 PolarHBondContact OD1-OG 3.47Å
310V96.6Very high97.5Very high0 Ų042.2 Ų42.20%026%0.263CS..G310 helixtrans-104.36.5-179.9-59.90000113.8A305 D307 A308 D312 I313 A314 L342 K343A305-V310 HydrophobicContact CB-CG2 4.07Å; D307-V310 HydrophobicContact CB-CG2 4.22Å; D307-V310 WeakPolarHBondContact O-CG2 3.5Å; D307-V310 PolarHBondContact O-N 3Å; A308-V310 PolarHBondContact O-N 2.85Å; V310-D312 VanDerWaalsContact C-N 3.33Å; V310-D312 PolarHBondContact O-N 3.42Å; V310-I313 HydrophobicContact CB-CG2 3.85Å; V310-I313 HydrophobicContact CG1-CG2 4.47Å; V310-I313 WeakPolarHBondContact O-CG2 3.5Å; V310-I313 PolarHBondContact O-N 3.26Å; V310-A314 WeakPolarHBondContact O-CB 3.26Å; V310-A314 PolarHBondContact O-N 3.16Å; V310-L342 HydrophobicContact CB-CB 3.75Å; V310-L342 HydrophobicContact CB-CD1 4.18Å; V310-L342 HydrophobicContact CG1-CB 3.78Å; V310-L342 HydrophobicContact CG2-CB 4.1Å; V310-L342 HydrophobicContact CG2-CD1 3.82Å; V310-K343 HydrophobicContact CG1-CB 4.41Å; V310-K343 HydrophobicContact CG1-CG 3.51Å
311N97.3Very high97.5Very high65 Ų6542.7 Ų42.735%0.34826%0.259SS..Hα-helixtrans-62.9-38.7-174.9-166.88000112.6A308 A314 K315A308-N311 WeakPolarHBondContact O-CB 3.49Å; A308-N311 PolarHBondContact O-N 3.44Å; N311-A314 PolarHBondContact O-N 3.13Å; N311-K315 WeakPolarHBondContact O-CG 3.22Å; N311-K315 PolarHBondContact O-N 2.92Å; N311-K315 WeakPolarHBondContact OD1-CE 3.32Å
312D97.9Very high97.4Very high54 Ų5445.1 Ų45.129%0.28927%0.274SS..Hα-helixtrans-71.3-38.9-178.2-76.6-7.9000112.2V310 K315 A316 F595 N596V310-D312 VanDerWaalsContact C-N 3.33Å; V310-D312 PolarHBondContact O-N 3.42Å; D312-K315 IonicContact OD1-NZ 2.73Å; D312-K315 PolarHBondContact OD1-NZ 2.97Å; D312-A316 PolarHBondContact O-N 2.93Å; D312-A316 VanDerWaalsContact O-N 3.13Å; D312-F595 HydrophobicContact CB-CB 4.23Å; D312-F595 WeakPolarHBondContact O-CB 3.33Å; D312-N596 HydrophobicContact CB-CB 4.43Å; D312-N596 WeakPolarHBondContact OD2-CB 3.15Å; D312-N596 PolarHBondContact OD2-ND2 3.14Å
313I98.2Very high97.2Very high3 Ų346.1 Ų46.12%0.01528%0.277CS..Hα-helixtrans-67.4-39.5171.1-178.8166.6000111.2V310 K315 A316 L317 L342 V345 S346 L587 F595V310-I313 HydrophobicContact CB-CG2 3.85Å; V310-I313 HydrophobicContact CG1-CG2 4.47Å; V310-I313 WeakPolarHBondContact O-CG2 3.5Å; V310-I313 PolarHBondContact O-N 3.26Å; I313-K315 VanDerWaalsContact C-N 3.34Å; I313-K315 PolarHBondContact O-N 2.77Å; I313-A316 PolarHBondContact O-N 3.41Å; I313-A316 VanDerWaalsContact O-N 3.16Å; I313-L317 HydrophobicContact CD1-CD1 4.23Å; I313-L317 HydrophobicContact CG1-CD1 3.8Å; I313-L317 HydrophobicContact CG1-CG 3.93Å; I313-L317 WeakPolarHBondContact O-CB 3.47Å; I313-L317 VanDerWaalsContact O-CG 3.31Å; I313-L317 WeakPolarHBondContact O-CG 3.25Å; I313-L317 PolarHBondContact O-N 3.22Å; I313-L342 HydrophobicContact CG2-CB 4.24Å; I313-V345 HydrophobicContact CD1-CB 4.28Å; I313-V345 HydrophobicContact CD1-CG1 3.99Å; I313-S346 VanDerWaalsContact CD1-CA 3.49Å; I313-L587 HydrophobicContact CD1-CD1 3.94Å; I313-F595 HydrophobicContact CB-CB 4.44Å; I313-F595 HydrophobicContact CB-CD1 4.34Å; I313-F595 HydrophobicContact CB-CD2 3.93Å; I313-F595 HydrophobicContact CB-CE2 4.22Å; I313-F595 HydrophobicContact CB-CG 3.99Å; I313-F595 HydrophobicContact CD1-CE1 4.17Å; I313-F595 HydrophobicContact CD1-CE2 4.16Å; I313-F595 HydrophobicContact CD1-CZ 3.87Å; I313-F595 HydrophobicContact CG1-CD1 4.23Å; I313-F595 HydrophobicContact CG1-CD2 4.46Å; I313-F595 HydrophobicContact CG1-CE1 4.15Å; I313-F595 HydrophobicContact CG1-CE2 4.39Å; I313-F595 HydrophobicContact CG1-CG 4.38Å; I313-F595 HydrophobicContact CG1-CZ 4.23Å
314A98.5Very high97.2Very high0 Ų041.4 Ų41.40%025%0.252CS..Hα-helixtrans-57.5-47.3177.400000111.4T302 V310 N311 A316 L317 D318 L342T302-A314 HydrophobicContact CG2-CB 3.9Å; V310-A314 WeakPolarHBondContact O-CB 3.26Å; V310-A314 PolarHBondContact O-N 3.16Å; N311-A314 PolarHBondContact O-N 3.13Å; A314-A316 PolarHBondContact O-N 3.23Å; A314-L317 PolarHBondContact O-N 3.33Å; A314-D318 PolarHBondContact O-N 2.96Å; A314-L342 HydrophobicContact CB-CD1 4.33Å
315K98.3Very high97.1Very high101 Ų10144.6 Ų44.644%0.43927%0.266SS..Hα-helixtrans-59.1-44.2174.3-70.6170.6-166.8156.20112.7T302 N311 D312 I313 L317 D318 A319T302-K315 HydrophobicContact CG2-CB 4.32Å; T302-K315 HydrophobicContact CG2-CG 3.53Å; N311-K315 WeakPolarHBondContact O-CG 3.22Å; N311-K315 PolarHBondContact O-N 2.92Å; N311-K315 WeakPolarHBondContact OD1-CE 3.32Å; D312-K315 IonicContact OD1-NZ 2.73Å; D312-K315 PolarHBondContact OD1-NZ 2.97Å; I313-K315 VanDerWaalsContact C-N 3.34Å; I313-K315 PolarHBondContact O-N 2.77Å; K315-L317 VanDerWaalsContact C-N 3.33Å; K315-D318 PolarHBondContact O-N 3.43Å; K315-A319 WeakPolarHBondContact O-CB 3.21Å; K315-A319 PolarHBondContact O-N 3.07Å
316A98.4Very high97.1Very high6 Ų643.7 Ų43.75%0.0526%0.258CS..Hα-helixtrans-64.4-39.917900000111.7D312 I313 A314 A319 G320 Q593 F595D312-A316 PolarHBondContact O-N 2.93Å; D312-A316 VanDerWaalsContact O-N 3.13Å; I313-A316 PolarHBondContact O-N 3.41Å; I313-A316 VanDerWaalsContact O-N 3.16Å; A314-A316 PolarHBondContact O-N 3.23Å; A316-A319 PolarHBondContact O-N 2.87Å; A316-G320 PolarHBondContact O-N 3.35Å; A316-Q593 HydrophobicContact CB-CB 3.97Å; A316-Q593 WeakPolarHBondContact O-CB 3.21Å; A316-Q593 WeakPolarHBondContact O-CG 3.37Å; A316-F595 HydrophobicContact CB-CB 3.93Å; A316-F595 HydrophobicContact CB-CD1 3.87Å; A316-F595 HydrophobicContact CB-CG 4.36Å
317L98.6Very high97.2Very high1 Ų138.6 Ų38.61%0.00523%0.227CC..Hα-helixtrans-68.9-39.2176.4-70.5177.1000112.3Y301 I313 A314 K315 G320 Y321 L326 F327 L330 L342 L587 A590Y301-L317 HydrophobicContact CD2-CB 3.72Å; Y301-L317 HydrophobicContact CE2-CB 3.94Å; I313-L317 HydrophobicContact CD1-CD1 4.23Å; I313-L317 HydrophobicContact CG1-CD1 3.8Å; I313-L317 HydrophobicContact CG1-CG 3.93Å; I313-L317 WeakPolarHBondContact O-CB 3.47Å; I313-L317 VanDerWaalsContact O-CG 3.31Å; I313-L317 WeakPolarHBondContact O-CG 3.25Å; I313-L317 PolarHBondContact O-N 3.22Å; A314-L317 PolarHBondContact O-N 3.33Å; K315-L317 VanDerWaalsContact C-N 3.33Å; L317-G320 CarbonylContact O-C 3.48Å; L317-G320 PolarHBondContact O-N 3.48Å; L317-Y321 PolarHBondContact O-N 3.46Å; L317-L326 HydrophobicContact CD2-CD2 3.87Å; L317-F327 HydrophobicContact CB-CE1 4.01Å; L317-F327 HydrophobicContact CD2-CE1 3.91Å; L317-F327 HydrophobicContact CD2-CZ 4.01Å; L317-F327 VanDerWaalsContact O-CE1 3.29Å; L317-F327 WeakPolarHBondContact O-CE1 3.35Å; L317-L330 HydrophobicContact CD1-CD1 3.79Å; L317-L342 HydrophobicContact CD1-CD2 3.37Å; L317-L587 HydrophobicContact CD2-CD1 3.95Å; L317-A590 HydrophobicContact CD2-CB 3.99Å
318D98.2Very high97.2Very high42 Ų4238.2 Ų38.223%0.22523%0.226CC..Hα-helixtrans-63.7-42.2174.2-75.2-38.9000111.5K298 A300 Y301 T302 A314 K315 G320K298-D318 IonicContact NZ-OD1 2.76Å; K298-D318 PolarHBondContact NZ-OD1 3Å; A300-D318 WeakPolarHBondContact CA-OD1 3.35Å; Y301-D318 WeakPolarHBondContact CD2-OD1 3.43Å; Y301-D318 VanDerWaalsContact N-CG 3.29Å; Y301-D318 PolarHBondContact N-OD1 2.85Å; Y301-D318 PolarHBondContact N-OD2 3.3Å; T302-D318 PolarHBondContact N-OD2 3.16Å; T302-D318 VanDerWaalsContact N-OD2 3.13Å; A314-D318 PolarHBondContact O-N 2.96Å; K315-D318 PolarHBondContact O-N 3.43Å; D318-G320 VanDerWaalsContact C-N 3.32Å; D318-G320 PolarHBondContact O-N 3.15Å
319A98Very high97.3Very high68 Ų6835 Ų3556%0.56220%0.199SC*.Hα-helixtrans-71.1-26.1176.800000113.7K315 A316 Q593K315-A319 WeakPolarHBondContact O-CB 3.21Å; K315-A319 PolarHBondContact O-N 3.07Å; A316-A319 PolarHBondContact O-N 2.87Å; A319-Q593 HydrophobicContact CB-CG 4.28Å
320G97.6Very high97.5Very high15 Ų1532.9 Ų32.916%0.15518%0.184CC..THydrogen-bonded Turntrans-100.79.3-178.100000114.4A316 L317 D318 T322 F327A316-G320 PolarHBondContact O-N 3.35Å; L317-G320 CarbonylContact O-C 3.48Å; L317-G320 PolarHBondContact O-N 3.48Å; D318-G320 VanDerWaalsContact C-N 3.32Å; D318-G320 PolarHBondContact O-N 3.15Å; G320-T322 PolarHBondContact O-N 2.94Å; G320-F327 VanDerWaalsContact O-CE2 3.26Å; G320-F327 WeakPolarHBondContact O-CE2 3.47Å; G320-F327 VanDerWaalsContact O-CZ 3.25Å; G320-F327 WeakPolarHBondContact O-CZ 3.35Å
321Y98.1Very high97.5Very high40 Ų4034 Ų3416%0.15719%0.19CC..  trans-56.1130.8-171.2-176-108.4000113A252 T254 K298 L317 F327A252-Y321 VanDerWaalsContact O-CE1 3.29Å; A252-Y321 WeakPolarHBondContact O-CE1 3.43Å; T254-Y321 HydrophobicContact CG2-CD1 3.91Å; T254-Y321 HydrophobicContact CG2-CE1 3.93Å; K298-Y321 HydrophobicContact CD-CD1 4.19Å; K298-Y321 HydrophobicContact CD-CD2 3.95Å; K298-Y321 HydrophobicContact CD-CE1 3.88Å; K298-Y321 HydrophobicContact CD-CE2 3.66Å; K298-Y321 HydrophobicContact CD-CG 4.22Å; L317-Y321 PolarHBondContact O-N 3.46Å; Y321-F327 HydrophobicContact CD2-CB 4.28Å; Y321-F327 AromaticContact CD2-CD1 3.46Å; Y321-F327 HydrophobicContact CD2-CD1 3.46Å; Y321-F327 VanDerWaalsContact CD2-CD1 3.46Å; Y321-F327 AromaticContact CD2-CE1 3.86Å; Y321-F327 HydrophobicContact CD2-CE1 3.86Å; Y321-F327 AromaticContact CD2-CG 3.84Å; Y321-F327 HydrophobicContact CD2-CG 3.84Å; Y321-F327 HydrophobicContact CE2-CB 3.96Å; Y321-F327 AromaticContact CE2-CD1 3.93Å; Y321-F327 HydrophobicContact CE2-CD1 3.93Å; Y321-F327 HydrophobicContact CE2-CG 4.05Å
322T97.2Very high97.4Very high51 Ų5131.2 Ų31.231%0.31318%0.175SC..  trans-155.9-179175.7-168.60000110.7G320 N324 F327G320-T322 PolarHBondContact O-N 2.94Å; T322-N324 HydrophobicContact CG2-CB 4.44Å; T322-F327 HydrophobicContact CG2-CD2 3.79Å; T322-F327 HydrophobicContact CG2-CE2 3.78Å; T322-F327 WeakPolarHBondContact O-CB 3.23Å; T322-F327 WeakPolarHBondContact O-CD2 3.23Å; T322-F327 VanDerWaalsContact O-CG 3.31Å; T322-F327 WeakPolarHBondContact O-CG 3.48Å
323N94.5Very high97Very high67 Ų6730.4 Ų30.436%0.35818%0.18SC..SBendtrans-100.674.5-178.267.8-41000113.2T251 A252T251-N323 VanDerWaalsContact C-CB 3.42Å; T251-N323 VanDerWaalsContact O-CB 3.31Å; T251-N323 WeakPolarHBondContact O-CB 3.29Å; A252-N323 HydrophobicContact CB-CB 4.01Å
324N97Very high96.7Very high31 Ų3133.7 Ų33.717%0.16620%0.2CC..SBendtrans-129-173.917670.48.2000112.2T322 L326 F327 T328 D535 G589T322-N324 HydrophobicContact CG2-CB 4.44Å; N324-L326 VanDerWaalsContact C-N 3.32Å; N324-L326 PolarHBondContact O-N 2.78Å; N324-L326 PolarHBondContact OD1-N 3.42Å; N324-F327 PolarHBondContact O-N 2.86Å; N324-F327 WeakPolarHBondContact OD1-CD2 3.34Å; N324-F327 PolarHBondContact OD1-N 3.12Å; N324-F327 VanDerWaalsContact OD1-N 3.12Å; N324-T328 WeakPolarHBondContact O-CB 3.26Å; N324-T328 VanDerWaalsContact O-CG2 3.28Å; N324-T328 WeakPolarHBondContact O-CG2 3.2Å; N324-T328 PolarHBondContact O-N 3Å; N324-T328 PolarHBondContact O-OG1 2.66Å; N324-D535 VanDerWaalsContact CB-OD2 3.27Å; N324-D535 WeakPolarHBondContact CB-OD2 3.1Å; N324-G589 WeakPolarHBondContact ND2-CA 3.44Å; N324-G589 PolarHBondContact ND2-O 2.83Å
325E96.5Very high96.5Very high85 Ų8536 Ų3640%0.39721%0.214SC..Hα-helixtrans-65.6-37.5-175-165.5179.4-162.400111.7T328 S329 K483 D535 F536E325-T328 WeakPolarHBondContact CA-OG1 3.39Å; E325-T328 PolarHBondContact O-OG1 2.77Å; E325-T328 VanDerWaalsContact O-OG1 3.1Å; E325-S329 VanDerWaalsContact O-CB 3.27Å; E325-S329 WeakPolarHBondContact O-CB 3.38Å; E325-S329 PolarHBondContact O-N 3.33Å; E325-S329 PolarHBondContact O-OG 3.15Å; E325-K483 WeakPolarHBondContact OE1-CE 3.29Å; E325-K483 IonicContact OE1-NZ 3.62Å; E325-K483 PolarHBondContact OE1-NZ 3.24Å; E325-K483 WeakPolarHBondContact OE2-CE 3.43Å; E325-K483 IonicContact OE2-NZ 2.83Å; E325-K483 PolarHBondContact OE2-NZ 3.38Å; E325-D535 WeakPolarHBondContact CB-OD2 3.31Å; E325-D535 PolarHBondContact N-OD2 3.02Å; E325-F536 HydrophobicContact CB-CE2 4.29Å; E325-F536 HydrophobicContact CG-CE2 3.93Å; E325-F536 HydrophobicContact CG-CZ 4.44Å
326L98Very high96.3Very high0 Ų034.6 Ų34.60%022%0.222CC..Hα-helixtrans-58.5-52.5176.4170.763.6000111.2L317 N324 S329 L330 V345 D535 F536 L587 A590L317-L326 HydrophobicContact CD2-CD2 3.87Å; N324-L326 VanDerWaalsContact C-N 3.32Å; N324-L326 PolarHBondContact O-N 2.78Å; N324-L326 PolarHBondContact OD1-N 3.42Å; L326-S329 PolarHBondContact O-N 3.01Å; L326-S329 PolarHBondContact O-OG 3.45Å; L326-L330 HydrophobicContact CD1-CD1 4.27Å; L326-L330 WeakPolarHBondContact O-CG 3.43Å; L326-L330 PolarHBondContact O-N 3.11Å; L326-V345 HydrophobicContact CD1-CG1 3.79Å; L326-V345 HydrophobicContact CD1-CG2 4.33Å; L326-D535 HydrophobicContact CB-CB 3.75Å; L326-F536 HydrophobicContact CB-CE1 4.49Å; L326-F536 HydrophobicContact CD1-CD1 3.8Å; L326-F536 HydrophobicContact CD1-CE1 3.73Å; L326-L587 HydrophobicContact CD2-CB 4.15Å; L326-L587 HydrophobicContact CD2-CD1 4.03Å; L326-A590 HydrophobicContact CD2-CB 4.34Å
327F98.1Very high96.1Very high3 Ų337 Ų371%0.01323%0.232CC..Hα-helixtrans-72.7-36.5-176.3-71.1-68.5000113.2Y301 L317 G320 Y321 T322 N324 S329 L330 G589 A590Y301-F327 HydrophobicContact CE2-CD1 4.07Å; Y301-F327 HydrophobicContact CE2-CE1 4.08Å; L317-F327 HydrophobicContact CB-CE1 4.01Å; L317-F327 HydrophobicContact CD2-CE1 3.91Å; L317-F327 HydrophobicContact CD2-CZ 4.01Å; L317-F327 VanDerWaalsContact O-CE1 3.29Å; L317-F327 WeakPolarHBondContact O-CE1 3.35Å; G320-F327 VanDerWaalsContact O-CE2 3.26Å; G320-F327 WeakPolarHBondContact O-CE2 3.47Å; G320-F327 VanDerWaalsContact O-CZ 3.25Å; G320-F327 WeakPolarHBondContact O-CZ 3.35Å; Y321-F327 HydrophobicContact CD2-CB 4.28Å; Y321-F327 AromaticContact CD2-CD1 3.46Å; Y321-F327 HydrophobicContact CD2-CD1 3.46Å; Y321-F327 VanDerWaalsContact CD2-CD1 3.46Å; Y321-F327 AromaticContact CD2-CE1 3.86Å; Y321-F327 HydrophobicContact CD2-CE1 3.86Å; Y321-F327 AromaticContact CD2-CG 3.84Å; Y321-F327 HydrophobicContact CD2-CG 3.84Å; Y321-F327 HydrophobicContact CE2-CB 3.96Å; Y321-F327 AromaticContact CE2-CD1 3.93Å; Y321-F327 HydrophobicContact CE2-CD1 3.93Å; Y321-F327 HydrophobicContact CE2-CG 4.05Å; T322-F327 HydrophobicContact CG2-CD2 3.79Å; T322-F327 HydrophobicContact CG2-CE2 3.78Å; T322-F327 WeakPolarHBondContact O-CB 3.23Å; T322-F327 WeakPolarHBondContact O-CD2 3.23Å; T322-F327 VanDerWaalsContact O-CG 3.31Å; T322-F327 WeakPolarHBondContact O-CG 3.48Å; N324-F327 PolarHBondContact O-N 2.86Å; N324-F327 WeakPolarHBondContact OD1-CD2 3.34Å; N324-F327 PolarHBondContact OD1-N 3.12Å; N324-F327 VanDerWaalsContact OD1-N 3.12Å; F327-S329 VanDerWaalsContact C-N 3.3Å; F327-S329 PolarHBondContact O-N 2.68Å; F327-L330 PolarHBondContact O-N 2.89Å; F327-G589 WeakPolarHBondContact CE2-O 3.38Å; F327-A590 HydrophobicContact CZ-CB 4.4Å
328T96.3Very high96Very high40 Ų4037 Ų3725%0.24523%0.232CC..Hα-helixtrans-65.8-34.9175.653.30000111.8A249 N324 E325 L330 N331A249-T328 HydrophobicContact CB-CG2 4.02Å; N324-T328 WeakPolarHBondContact O-CB 3.26Å; N324-T328 VanDerWaalsContact O-CG2 3.28Å; N324-T328 WeakPolarHBondContact O-CG2 3.2Å; N324-T328 PolarHBondContact O-N 3Å; N324-T328 PolarHBondContact O-OG1 2.66Å; E325-T328 WeakPolarHBondContact CA-OG1 3.39Å; E325-T328 PolarHBondContact O-OG1 2.77Å; E325-T328 VanDerWaalsContact O-OG1 3.1Å; T328-L330 VanDerWaalsContact C-N 3.28Å; T328-L330 PolarHBondContact O-N 3.33Å; T328-N331 WeakPolarHBondContact O-CB 3.42Å; T328-N331 PolarHBondContact O-N 2.86Å; T328-N331 PolarHBondContact O-ND2 3.05Å
329S96.8Very high95.9Very high19 Ų1935.9 Ų35.913%0.13323%0.226CC..Hα-helixtrans-64.6-29.9175.973.30000114.4E325 L326 F327 N331 F478 T481 F536E325-S329 VanDerWaalsContact O-CB 3.27Å; E325-S329 WeakPolarHBondContact O-CB 3.38Å; E325-S329 PolarHBondContact O-N 3.33Å; E325-S329 PolarHBondContact O-OG 3.15Å; L326-S329 PolarHBondContact O-N 3.01Å; L326-S329 PolarHBondContact O-OG 3.45Å; F327-S329 VanDerWaalsContact C-N 3.3Å; F327-S329 PolarHBondContact O-N 2.68Å; S329-N331 PolarHBondContact O-N 2.85Å; S329-F478 WeakPolarHBondContact O-CE2 3.19Å; S329-T481 WeakPolarHBondContact CB-OG1 3.33Å; S329-F536 WeakPolarHBondContact OG-CE1 3.22Å; S329-F536 WeakPolarHBondContact OG-CZ 3.46Å
330L98.3Very high95.9Very high0 Ų035 Ų350%022%0.215CC..THydrogen-bonded Turntrans-79.71.7-177.7-68.6171.6000113.1V279 Y301 L317 L326 F327 T328 V332 L338 A341 L342 F478V279-L330 WeakPolarHBondContact CG2-O 3.49Å; Y301-L330 HydrophobicContact CE1-CB 3.9Å; Y301-L330 HydrophobicContact CE1-CD1 4.16Å; L317-L330 HydrophobicContact CD1-CD1 3.79Å; L326-L330 HydrophobicContact CD1-CD1 4.27Å; L326-L330 WeakPolarHBondContact O-CG 3.43Å; L326-L330 PolarHBondContact O-N 3.11Å; F327-L330 PolarHBondContact O-N 2.89Å; T328-L330 VanDerWaalsContact C-N 3.28Å; T328-L330 PolarHBondContact O-N 3.33Å; L330-V332 PolarHBondContact O-N 3.22Å; L330-L338 HydrophobicContact CD2-CD1 4.38Å; L330-A341 HydrophobicContact CD2-CB 3.77Å; L330-L342 HydrophobicContact CD2-CD2 4.4Å; L330-F478 HydrophobicContact CD2-CE2 4.04Å; L330-F478 HydrophobicContact CD2-CZ 4.08Å
331N95.8Very high95.9Very high23 Ų2334.2 Ų34.212%0.12321%0.208CC..  trans-75.156.3170.8-64.2-33.2000112.1T245 T248 S277 V279 W280 T328 S329T245-N331 HydrophobicContact CG2-CB 4.41Å; T245-N331 WeakPolarHBondContact OG1-CB 3.5Å; T248-N331 PolarHBondContact OG1-ND2 2.92Å; S277-N331 WeakPolarHBondContact OG-CA 3.29Å; S277-N331 PolarHBondContact OG-O 2.8Å; V279-N331 HydrophobicContact CG2-CB 4.39Å; V279-N331 WeakPolarHBondContact CG2-OD1 3.23Å; W280-N331 PolarHBondContact NE1-OD1 3.07Å; T328-N331 WeakPolarHBondContact O-CB 3.42Å; T328-N331 PolarHBondContact O-N 2.86Å; T328-N331 PolarHBondContact O-ND2 3.05Å; S329-N331 PolarHBondContact O-N 2.85Å
332V94.5Very high95.9Very high6 Ų632.3 Ų32.34%0.03620%0.201CC..  trans-82.1159.9-176.1-64.80000112.2S277 V278 L330 E337 L338 F478S277-V332 VanDerWaalsContact CA-O 3.25Å; S277-V332 WeakPolarHBondContact CA-O 3.33Å; S277-V332 WeakPolarHBondContact CB-O 3.34Å; S277-V332 PolarHBondContact OG-N 3.11Å; S277-V332 PolarHBondContact OG-O 3.09Å; V278-V332 HydrophobicContact CG2-CG2 4.38Å; V278-V332 PolarHBondContact N-O 3.01Å; V278-V332 VanDerWaalsContact N-O 3.09Å; L330-V332 PolarHBondContact O-N 3.22Å; V332-E337 HydrophobicContact CB-CB 4.15Å; V332-E337 HydrophobicContact CB-CG 3.84Å; V332-E337 HydrophobicContact CG1-CG 3.85Å; V332-E337 HydrophobicContact CG2-CB 4.33Å; V332-E337 HydrophobicContact CG2-CG 4.42Å; V332-L338 HydrophobicContact CG2-CB 3.68Å; V332-L338 HydrophobicContact CG2-CD1 4.19Å; V332-F478 HydrophobicContact CG1-CD2 4.16Å
333G90.2Very high95.9Very high38 Ų3832.4 Ų32.439%0.39220%0.196SC..SBendtrans-84.1-17.3-171.300000114.8V278 E337V278-G333 WeakPolarHBondContact CG1-O 3.46Å; G333-E337 PolarHBondContact N-OE2 3.09Å
334T91.1Very high96Very high72 Ų7229.5 Ų29.544%0.44218%0.181SC..SBendtrans-140154.6-176.871.50000112.9A336 E337 L338T334-A336 VanDerWaalsContact C-N 3.28Å; T334-A336 PolarHBondContact O-N 3.33Å; T334-E337 PolarHBondContact O-N 3.2Å; T334-E337 VanDerWaalsContact OG1-CB 3.31Å; T334-E337 WeakPolarHBondContact OG1-CB 3.41Å; T334-E337 PolarHBondContact OG1-N 2.77Å; T334-E337 VanDerWaalsContact OG1-N 3.15Å; T334-L338 PolarHBondContact O-N 2.8Å
335T95Very high96.1Very high47 Ų4728 Ų2829%0.28817%0.173SC..Hα-helixtrans-61.9-35.2174.1-59.80000112.7V304 T306 L338 N339V304-T335 WeakPolarHBondContact O-CG2 3.46Å; T306-T335 HydrophobicContact CG2-CG2 3.82Å; T335-L338 PolarHBondContact O-N 2.94Å; T335-N339 PolarHBondContact O-N 2.94Å; T335-N339 PolarHBondContact O-ND2 2.93Å
336A95Very high96.1Very high72 Ų7224.2 Ų24.260%0.59516%0.156SC*.Hα-helixtrans-65.2-42.5177.800000111.5T334 L338 N339 S340T334-A336 VanDerWaalsContact C-N 3.28Å; T334-A336 PolarHBondContact O-N 3.33Å; A336-L338 VanDerWaalsContact C-N 3.35Å; A336-N339 PolarHBondContact O-N 3.27Å; A336-S340 PolarHBondContact O-N 3.24Å
337E92.6Very high96Very high57 Ų5724.4 Ų24.427%0.26616%0.158SC..Hα-helixtrans-64.2-40.1174.4-169.4177.3-167.700111.4V332 G333 T334 S340 A341 G479V332-E337 HydrophobicContact CB-CB 4.15Å; V332-E337 HydrophobicContact CB-CG 3.84Å; V332-E337 HydrophobicContact CG1-CG 3.85Å; V332-E337 HydrophobicContact CG2-CB 4.33Å; V332-E337 HydrophobicContact CG2-CG 4.42Å; G333-E337 PolarHBondContact N-OE2 3.09Å; T334-E337 PolarHBondContact O-N 3.2Å; T334-E337 VanDerWaalsContact OG1-CB 3.31Å; T334-E337 WeakPolarHBondContact OG1-CB 3.41Å; T334-E337 PolarHBondContact OG1-N 2.77Å; T334-E337 VanDerWaalsContact OG1-N 3.15Å; E337-S340 WeakPolarHBondContact O-CB 3.43Å; E337-S340 PolarHBondContact O-N 3.21Å; E337-A341 WeakPolarHBondContact O-CB 3.42Å; E337-A341 PolarHBondContact O-N 3.19Å; E337-G479 WeakPolarHBondContact OE1-CA 3.37Å; E337-G479 PolarHBondContact OE1-N 3.16Å
338L97.5Very high95.9Very high0 Ų024.8 Ų24.80%016%0.161CC..Hα-helixtrans-61.1-48.8175.3-179.265.2000111.6V279 Y301 V304 L330 V332 T334 T335 A336 S340 A341 L342V279-L338 HydrophobicContact CG1-CD1 4.06Å; V279-L338 HydrophobicContact CG1-CD2 3.86Å; Y301-L338 HydrophobicContact CD1-CD1 3.9Å; Y301-L338 HydrophobicContact CD1-CD2 4.32Å; Y301-L338 HydrophobicContact CE1-CD1 4.16Å; V304-L338 HydrophobicContact CB-CD2 3.7Å; V304-L338 HydrophobicContact CG1-CD2 3.49Å; V304-L338 VanDerWaalsContact CG1-CD2 3.49Å; L330-L338 HydrophobicContact CD2-CD1 4.38Å; V332-L338 HydrophobicContact CG2-CB 3.68Å; V332-L338 HydrophobicContact CG2-CD1 4.19Å; T334-L338 PolarHBondContact O-N 2.8Å; T335-L338 PolarHBondContact O-N 2.94Å; A336-L338 VanDerWaalsContact C-N 3.35Å; L338-S340 VanDerWaalsContact C-N 3.25Å; L338-S340 PolarHBondContact O-N 2.89Å; L338-A341 PolarHBondContact O-N 2.83Å; L338-L342 HydrophobicContact CD1-CD1 4.22Å; L338-L342 HydrophobicContact CD1-CG 4.13Å; L338-L342 HydrophobicContact CG-CD1 4.02Å; L338-L342 HydrophobicContact CG-CG 4.32Å; L338-L342 WeakPolarHBondContact O-CB 3.4Å; L338-L342 VanDerWaalsContact O-CG 3.28Å; L338-L342 WeakPolarHBondContact O-CG 3.36Å; L338-L342 PolarHBondContact O-N 3.13Å
339N96.3Very high95.8Very high19 Ų1925.7 Ų25.710%0.10216%0.162CC..Hα-helixtrans-58-40.9176.6-72.6-29.5000111.2A305 T306 D307 T335 A336 K343A305-N339 WeakPolarHBondContact CA-OD1 3.43Å; T306-N339 PolarHBondContact N-OD1 2.9Å; T306-N339 VanDerWaalsContact N-OD1 3.14Å; T306-N339 PolarHBondContact OG1-ND2 3.28Å; D307-N339 HydrophobicContact CB-CB 4.25Å; D307-N339 PolarHBondContact N-OD1 3.4Å; T335-N339 PolarHBondContact O-N 2.94Å; T335-N339 PolarHBondContact O-ND2 2.93Å; A336-N339 PolarHBondContact O-N 3.27Å; N339-K343 WeakPolarHBondContact O-CG 3.07Å; N339-K343 PolarHBondContact O-N 2.59Å; N339-K343 VanDerWaalsContact O-N 3.11Å
340S96.8Very high95.7Very high49 Ų4925.1 Ų25.134%0.34316%0.158SC..Hα-helixtrans-62.5-51175.5-171.60000111.3A336 E337 L338 L342 K343 Q344A336-S340 PolarHBondContact O-N 3.24Å; E337-S340 WeakPolarHBondContact O-CB 3.43Å; E337-S340 PolarHBondContact O-N 3.21Å; L338-S340 VanDerWaalsContact C-N 3.25Å; L338-S340 PolarHBondContact O-N 2.89Å; S340-L342 VanDerWaalsContact C-N 3.34Å; S340-L342 PolarHBondContact O-N 2.92Å; S340-K343 WeakPolarHBondContact O-CB 3.41Å; S340-K343 PolarHBondContact O-N 3.49Å; S340-K343 VanDerWaalsContact O-N 3.14Å; S340-Q344 WeakPolarHBondContact O-CG 3.17Å; S340-Q344 PolarHBondContact O-N 2.9Å; S340-Q344 PolarHBondContact OG-NE2 3.39Å
341A97.9Very high95.4Very high0 Ų026.3 Ų26.30%017%0.166CC..Hα-helixtrans-56.4-46.9178.700000111.7L330 E337 L338 K343 Q344 V345 F478L330-A341 HydrophobicContact CD2-CB 3.77Å; E337-A341 WeakPolarHBondContact O-CB 3.42Å; E337-A341 PolarHBondContact O-N 3.19Å; L338-A341 PolarHBondContact O-N 2.83Å; A341-K343 VanDerWaalsContact C-N 3.34Å; A341-K343 PolarHBondContact O-N 3.04Å; A341-Q344 PolarHBondContact O-N 3.11Å; A341-V345 WeakPolarHBondContact O-CB 3.34Å; A341-V345 VanDerWaalsContact O-CG2 3.25Å; A341-V345 WeakPolarHBondContact O-CG2 3.14Å; A341-V345 PolarHBondContact O-N 2.72Å; A341-F478 HydrophobicContact CB-CB 4.16Å; A341-F478 HydrophobicContact CB-CD1 3.76Å; A341-F478 HydrophobicContact CB-CD2 3.47Å; A341-F478 VanDerWaalsContact CB-CD2 3.47Å; A341-F478 HydrophobicContact CB-CE1 3.94Å; A341-F478 HydrophobicContact CB-CE2 3.67Å; A341-F478 HydrophobicContact CB-CG 3.52Å; A341-F478 HydrophobicContact CB-CZ 3.89Å
342L98.3Very high95.3Very high0 Ų026.3 Ų26.30%017%0.166CC..Hα-helixtrans-63.7-36.1178.7-66.4177.6000112.8A305 V310 I313 A314 L317 L330 L338 S340 S346A305-L342 HydrophobicContact CB-CD1 3.98Å; V310-L342 HydrophobicContact CB-CB 3.75Å; V310-L342 HydrophobicContact CB-CD1 4.18Å; V310-L342 HydrophobicContact CG1-CB 3.78Å; V310-L342 HydrophobicContact CG2-CB 4.1Å; V310-L342 HydrophobicContact CG2-CD1 3.82Å; I313-L342 HydrophobicContact CG2-CB 4.24Å; A314-L342 HydrophobicContact CB-CD1 4.33Å; L317-L342 HydrophobicContact CD1-CD2 3.37Å; L330-L342 HydrophobicContact CD2-CD2 4.4Å; L338-L342 HydrophobicContact CD1-CD1 4.22Å; L338-L342 HydrophobicContact CD1-CG 4.13Å; L338-L342 HydrophobicContact CG-CD1 4.02Å; L338-L342 HydrophobicContact CG-CG 4.32Å; L338-L342 WeakPolarHBondContact O-CB 3.4Å; L338-L342 VanDerWaalsContact O-CG 3.28Å; L338-L342 WeakPolarHBondContact O-CG 3.36Å; L338-L342 PolarHBondContact O-N 3.13Å; S340-L342 VanDerWaalsContact C-N 3.34Å; S340-L342 PolarHBondContact O-N 2.92Å; L342-S346 VanDerWaalsContact O-CB 3.22Å; L342-S346 WeakPolarHBondContact O-CB 3.29Å; L342-S346 PolarHBondContact O-N 3.2Å; L342-S346 PolarHBondContact O-OG 3.12Å
343K97.3Very high95.3Very high52 Ų5226 Ų2623%0.22617%0.165CC..Hα-helixtrans-64.7-44173.5-74.8177.8-177.7179.10112D307 V310 N339 S340 A341 S346 S348 Q349D307-K343 WeakPolarHBondContact OD2-CE 3.45Å; D307-K343 IonicContact OD2-NZ 3.13Å; D307-K343 PolarHBondContact OD2-NZ 3.48Å; V310-K343 HydrophobicContact CG1-CB 4.41Å; V310-K343 HydrophobicContact CG1-CG 3.51Å; N339-K343 WeakPolarHBondContact O-CG 3.07Å; N339-K343 PolarHBondContact O-N 2.59Å; N339-K343 VanDerWaalsContact O-N 3.11Å; S340-K343 WeakPolarHBondContact O-CB 3.41Å; S340-K343 PolarHBondContact O-N 3.49Å; S340-K343 VanDerWaalsContact O-N 3.14Å; A341-K343 VanDerWaalsContact C-N 3.34Å; A341-K343 PolarHBondContact O-N 3.04Å; K343-S346 WeakPolarHBondContact CA-OG 3.28Å; K343-S346 PolarHBondContact O-OG 3.25Å; K343-S348 WeakPolarHBondContact CA-OG 3.33Å; K343-S348 PolarHBondContact O-OG 2.63Å; K343-Q349 HydrophobicContact CB-CG 4.2Å
344Q97.6Very high95.4Very high7 Ų724.8 Ų24.83%0.03315%0.149CC..Hα-helixtrans-65.5-49.5179.4-62.2-177.733.200110.9S340 A341 S346 G347 R474 I476 A477S340-Q344 WeakPolarHBondContact O-CG 3.17Å; S340-Q344 PolarHBondContact O-N 2.9Å; S340-Q344 PolarHBondContact OG-NE2 3.39Å; A341-Q344 PolarHBondContact O-N 3.11Å; Q344-S346 PolarHBondContact O-N 3.02Å; Q344-G347 PolarHBondContact O-N 3.42Å; Q344-R474 PolarHBondContact O-NH1 3.14Å; Q344-I476 HydrophobicContact CB-CG2 4.46Å; Q344-A477 PolarHBondContact NE2-O 2.87Å; Q344-A477 PolarHBondContact OE1-O 2.92Å; Q344-A477 VanDerWaalsContact OE1-O 3.09Å
345V97.5Very high95.5Very high0 Ų025.9 Ų25.90%015%0.145CC..Hα-helixtrans-66.3-36.2-177.1175.90000111.8I313 L326 A341 G347 I476 F478 F536 L587I313-V345 HydrophobicContact CD1-CB 4.28Å; I313-V345 HydrophobicContact CD1-CG1 3.99Å; L326-V345 HydrophobicContact CD1-CG1 3.79Å; L326-V345 HydrophobicContact CD1-CG2 4.33Å; A341-V345 WeakPolarHBondContact O-CB 3.34Å; A341-V345 VanDerWaalsContact O-CG2 3.25Å; A341-V345 WeakPolarHBondContact O-CG2 3.14Å; A341-V345 PolarHBondContact O-N 2.72Å; V345-G347 PolarHBondContact O-N 3.43Å; V345-I476 HydrophobicContact CG2-CG2 4.4Å; V345-F478 HydrophobicContact CG2-CE1 3.67Å; V345-F478 HydrophobicContact CG2-CZ 3.99Å; V345-F536 HydrophobicContact CG2-CD1 4.14Å; V345-F536 HydrophobicContact CG2-CE1 4.45Å; V345-L587 HydrophobicContact CG1-CD1 3.37Å; V345-L587 HydrophobicContact CG1-CD2 3.62Å; V345-L587 HydrophobicContact CG1-CG 4.12Å
346S97Very high95.4Very high5 Ų524.7 Ų24.74%0.03514%0.136CC..Hα-helixtrans-66.7-17176.954.40000114.6I313 L342 K343 Q344 S348I313-S346 VanDerWaalsContact CD1-CA 3.49Å; L342-S346 VanDerWaalsContact O-CB 3.22Å; L342-S346 WeakPolarHBondContact O-CB 3.29Å; L342-S346 PolarHBondContact O-N 3.2Å; L342-S346 PolarHBondContact O-OG 3.12Å; K343-S346 WeakPolarHBondContact CA-OG 3.28Å; K343-S346 PolarHBondContact O-OG 3.25Å; Q344-S346 PolarHBondContact O-N 3.02Å; S346-S348 PolarHBondContact O-N 3.37Å; S346-S348 WeakPolarHBondContact OG-CB 3.5Å; S346-S348 PolarHBondContact OG-N 2.87Å; S346-S348 PolarHBondContact OG-OG 3.03Å
347G96.3Very high95.4Very high4 Ų421.3 Ų21.34%0.04111%0.108CC..THydrogen-bonded Turntrans70.59.9-170.900000113.6Q344 V345 Q349 A350Q344-G347 PolarHBondContact O-N 3.42Å; V345-G347 PolarHBondContact O-N 3.43Å; G347-Q349 PolarHBondContact O-N 3.43Å; G347-Q349 VanDerWaalsContact O-N 3.16Å; G347-A350 VanDerWaalsContact O-CB 3.32Å; G347-A350 WeakPolarHBondContact O-CB 3.48Å; G347-A350 PolarHBondContact O-N 2.73Å
348S95Very high95.4Very high11 Ų1119 Ų198%0.07710%0.097CC..THydrogen-bonded Turntrans-57.5-27.3174.853.30000112.9K343 S346 D598 D599K343-S348 WeakPolarHBondContact CA-OG 3.33Å; K343-S348 PolarHBondContact O-OG 2.63Å; S346-S348 PolarHBondContact O-N 3.37Å; S346-S348 WeakPolarHBondContact OG-CB 3.5Å; S346-S348 PolarHBondContact OG-N 2.87Å; S346-S348 PolarHBondContact OG-OG 3.03Å; S348-D598 WeakPolarHBondContact CB-O 3.17Å; S348-D599 WeakPolarHBondContact O-CA 3.31Å
349Q94.9Very high95.2Very high59 Ų5919.5 Ų19.528%0.27610%0.1SC..THydrogen-bonded Turntrans-90.9-11.3178.4-67.4176-23.500113.4K343 G347 T351 G433 D434K343-Q349 HydrophobicContact CB-CG 4.2Å; G347-Q349 PolarHBondContact O-N 3.43Å; G347-Q349 VanDerWaalsContact O-N 3.16Å; Q349-T351 PolarHBondContact O-N 3.44Å; Q349-G433 CarbonylContact C-O 3.58Å; Q349-G433 WeakPolarHBondContact CB-O 3.29Å; Q349-D434 VanDerWaalsContact O-OD1 3.08Å
350A95.1Very high95Very high6 Ų618.6 Ų18.65%0.0510%0.095CC..  trans-8067.3-173.300000111.6G347 G433 N435 R474G347-A350 VanDerWaalsContact O-CB 3.32Å; G347-A350 WeakPolarHBondContact O-CB 3.48Å; G347-A350 PolarHBondContact O-N 2.73Å; A350-G433 PolarHBondContact N-O 3.44Å; A350-N435 VanDerWaalsContact C-CG 3.45Å; A350-N435 VanDerWaalsContact C-ND2 3.29Å; A350-N435 VanDerWaalsContact C-OD1 3.3Å; A350-N435 HydrophobicContact CB-CB 4.07Å; A350-N435 PolarHBondContact O-ND2 3.1Å; A350-R474 HydrophobicContact CB-CG 4.41Å
351T91.9Very high94.8Very high26 Ų2616.6 Ų16.616%0.168%0.081CC..  trans-113.8-20.4-169.566.60000114.1Q349 V353 F354 R355 D434 N435 D599Q349-T351 PolarHBondContact O-N 3.44Å; T351-V353 PolarHBondContact O-N 2.83Å; T351-F354 PolarHBondContact O-N 3.34Å; T351-R355 WeakPolarHBondContact O-CG 3.37Å; T351-R355 PolarHBondContact O-N 3.26Å; T351-R355 PolarHBondContact OG1-NE 3.31Å; T351-R355 VanDerWaalsContact OG1-NE 3.07Å; T351-D434 PolarHBondContact N-OD1 2.92Å; T351-N435 PolarHBondContact N-OD1 2.8Å; T351-D599 HydrophobicContact CG2-CB 3.88Å
352T93.8Very high94.5Very high22 Ų2217.7 Ų17.714%0.1359%0.087CC..Hα-helixtrans-62-42.2-170.4-65.90000112.7F354 R355 E356 D434 N435T352-F354 VanDerWaalsContact C-N 3.29Å; T352-F354 PolarHBondContact O-N 2.86Å; T352-R355 CarbonylContact O-C 3.54Å; T352-R355 WeakPolarHBondContact O-CA 3.13Å; T352-R355 WeakPolarHBondContact O-CB 3.31Å; T352-R355 PolarHBondContact O-N 3.14Å; T352-E356 HydrophobicContact CG2-CG 3.86Å; T352-E356 WeakPolarHBondContact O-CG 3.25Å; T352-E356 PolarHBondContact O-N 3.35Å; T352-D434 WeakPolarHBondContact CB-OD1 3.42Å; T352-D434 WeakPolarHBondContact CB-OD2 3.17Å; T352-D434 PolarHBondContact N-OD1 2.85Å; T352-D434 PolarHBondContact OG1-OD1 2.85Å; T352-D434 PolarHBondContact OG1-OD2 3.04Å; T352-N435 VanDerWaalsContact CB-O 3.26Å; T352-N435 WeakPolarHBondContact CB-O 3.31Å; T352-N435 PolarHBondContact N-OD1 3.46Å
353V94.5Very high94.1Very high0 Ų019.2 Ų19.20%09%0.093CC..Hα-helixtrans-56.1-41.3-178.473.50000113.3T351 A357 N435 V437 L470 V489T351-V353 PolarHBondContact O-N 2.83Å; V353-A357 PolarHBondContact O-N 2.63Å; V353-N435 VanDerWaalsContact CG1-ND2 3.28Å; V353-N435 WeakPolarHBondContact CG1-ND2 3.35Å; V353-N435 PolarHBondContact N-OD1 2.86Å; V353-V437 HydrophobicContact CG2-CG2 3.96Å; V353-L470 HydrophobicContact CG2-CB 4.07Å; V353-L470 HydrophobicContact CG2-CD1 3.94Å; V353-V489 HydrophobicContact CG1-CG2 4.11Å; V353-V489 HydrophobicContact CG2-CG2 3.62Å
354F93Very high93.8Very high13 Ų1316.8 Ų16.86%0.0578%0.082CC..Hα-helixtrans-78-26.9179.1-67.7-60.6000112.4T351 T352 R358 V489 Q491 E525 Y528 R583T351-F354 PolarHBondContact O-N 3.34Å; T352-F354 VanDerWaalsContact C-N 3.29Å; T352-F354 PolarHBondContact O-N 2.86Å; F354-R358 PolarHBondContact O-N 3.49Å; F354-V489 HydrophobicContact CE1-CB 4.17Å; F354-V489 HydrophobicContact CE1-CG2 4.38Å; F354-V489 HydrophobicContact CZ-CB 4.11Å; F354-V489 HydrophobicContact CZ-CG1 4.22Å; F354-Q491 HydrophobicContact CD1-CB 4.22Å; F354-Q491 HydrophobicContact CD1-CG 4.43Å; F354-Q491 HydrophobicContact CE1-CB 4.43Å; F354-Q491 PolarHBondContact O-NE2 3.32Å; F354-E525 HydrophobicContact CD1-CB 4.47Å; F354-E525 HydrophobicContact CD1-CG 3.84Å; F354-E525 HydrophobicContact CE1-CB 4Å; F354-E525 HydrophobicContact CE1-CG 3.88Å; F354-E525 HydrophobicContact CG-CG 4.34Å; F354-E525 HydrophobicContact CZ-CB 4.26Å; F354-E525 HydrophobicContact CZ-CG 4.43Å; F354-Y528 HydrophobicContact CE2-CE1 4.06Å; F354-Y528 HydrophobicContact CZ-CD1 4.32Å; F354-Y528 HydrophobicContact CZ-CE1 4.16Å; F354-R583 VanDerWaalsContact CE2-NH1 3.33Å
355R92.4Very high93.3Very high94 Ų9417.9 Ų17.936%0.3559%0.091SC..Hα-helixtrans-69.9-43.6171.7-66.7173.5-175.9-128.5-1111T351 T352 A357 R358 V359 I635T351-R355 WeakPolarHBondContact O-CG 3.37Å; T351-R355 PolarHBondContact O-N 3.26Å; T351-R355 PolarHBondContact OG1-NE 3.31Å; T351-R355 VanDerWaalsContact OG1-NE 3.07Å; T352-R355 CarbonylContact O-C 3.54Å; T352-R355 WeakPolarHBondContact O-CA 3.13Å; T352-R355 WeakPolarHBondContact O-CB 3.31Å; T352-R355 PolarHBondContact O-N 3.14Å; R355-A357 VanDerWaalsContact C-N 3.3Å; R355-A357 PolarHBondContact O-N 3.5Å; R355-R358 WeakPolarHBondContact O-CB 3.31Å; R355-R358 PolarHBondContact O-N 2.89Å; R355-V359 PolarHBondContact O-N 3.22Å; R355-I635 HydrophobicContact CB-CD1 4.13Å; R355-I635 HydrophobicContact CB-CG1 4.48Å; R355-I635 HydrophobicContact CG-CD1 3.87Å; R355-I635 HydrophobicContact CG-CG1 4.08Å
356E93.3Very high92.8Very high23 Ų2319.5 Ų19.511%0.10710%0.099CC..Hα-helixtrans-63.5-36.3178-66.9-49.9152.600112T352 R358 V359 L360 L392 G393 V437T352-E356 HydrophobicContact CG2-CG 3.86Å; T352-E356 WeakPolarHBondContact O-CG 3.25Å; T352-E356 PolarHBondContact O-N 3.35Å; E356-R358 VanDerWaalsContact C-N 3.3Å; E356-R358 PolarHBondContact O-N 3.48Å; E356-V359 PolarHBondContact O-N 2.9Å; E356-L360 VanDerWaalsContact O-CB 3.31Å; E356-L360 WeakPolarHBondContact O-CB 3.18Å; E356-L360 PolarHBondContact O-N 3.33Å; E356-L392 HydrophobicContact CB-CD1 4.34Å; E356-L392 VanDerWaalsContact OE2-CB 3.32Å; E356-L392 WeakPolarHBondContact OE2-CB 3.35Å; E356-L392 WeakPolarHBondContact OE2-CD2 3.34Å; E356-G393 VanDerWaalsContact CD-N 3.32Å; E356-G393 VanDerWaalsContact OE1-CA 3.23Å; E356-G393 WeakPolarHBondContact OE1-CA 3.4Å; E356-G393 PolarHBondContact OE1-N 2.91Å; E356-G393 PolarHBondContact OE2-N 3.42Å; E356-V437 HydrophobicContact CB-CG2 4.5Å
357A94.3Very high92.3Very high1 Ų120 Ų201%0.00810%0.1CC..Hα-helixtrans-58.1-40.2171.200000112.7V353 R355 L360 S361 H468 L470V353-A357 PolarHBondContact O-N 2.63Å; R355-A357 VanDerWaalsContact C-N 3.3Å; R355-A357 PolarHBondContact O-N 3.5Å; A357-L360 PolarHBondContact O-N 3.03Å; A357-S361 PolarHBondContact O-N 3.43Å; A357-S361 PolarHBondContact O-OG 3.29Å; A357-S361 VanDerWaalsContact O-OG 3.1Å; A357-H468 HydrophobicContact CB-CB 4.19Å; A357-H468 PolarHBondContact O-CE1 2.93Å; A357-H468 VanDerWaalsContact O-CE1 3.23Å; A357-H468 PolarHBondContact O-NE2 2.96Å; A357-L470 HydrophobicContact CB-CD1 4.13Å
358R92.4Very high91.8Very high9 Ų919.8 Ų19.83%0.03410%0.098CC..Hα-helixtrans-69.1-42.8175.5-65.2179.2-167.4-156.92.6112.2F354 R355 E356 L360 S361 N362 E525 E545 Q601 I635F354-R358 PolarHBondContact O-N 3.49Å; R355-R358 WeakPolarHBondContact O-CB 3.31Å; R355-R358 PolarHBondContact O-N 2.89Å; E356-R358 VanDerWaalsContact C-N 3.3Å; E356-R358 PolarHBondContact O-N 3.48Å; R358-L360 VanDerWaalsContact C-N 3.29Å; R358-L360 PolarHBondContact O-N 3.23Å; R358-S361 WeakPolarHBondContact O-CB 3.27Å; R358-S361 PolarHBondContact O-N 2.95Å; R358-N362 PolarHBondContact O-N 2.82Å; R358-E525 IonicContact NH2-OE1 3.47Å; R358-E545 IonicContact CZ-OE1 3.6Å; R358-E545 IonicContact CZ-OE2 2.6Å; R358-E545 IonicContact NH1-OE1 3.34Å; R358-E545 PolarHBondContact NH1-OE1 3.36Å; R358-E545 IonicContact NH1-OE2 3.64Å; R358-E545 PolarHBondContact NH1-OE2 2.99Å; R358-E545 VanDerWaalsContact NH2-CD 3.29Å; R358-E545 IonicContact NH2-OE1 2.81Å; R358-E545 PolarHBondContact NH2-OE1 3.48Å; R358-E545 IonicContact NH2-OE2 2.84Å; R358-E545 PolarHBondContact NH2-OE2 2.76Å; R358-Q601 VanDerWaalsContact NH1-NE2 3.12Å; R358-I635 HydrophobicContact CB-CD1 4.36Å
359V93.4Very high91.3Very high10 Ų1023.2 Ų23.26%0.06112%0.116CC..Hα-helixtrans-58.3-46.1174.3174.60000109.9R355 E356 S361 N362 R363 L392 W630 I635 D637R355-V359 PolarHBondContact O-N 3.22Å; E356-V359 PolarHBondContact O-N 2.9Å; V359-S361 VanDerWaalsContact C-N 3.29Å; V359-S361 PolarHBondContact O-N 2.83Å; V359-N362 WeakPolarHBondContact O-CA 3.39Å; V359-N362 WeakPolarHBondContact O-CB 3.46Å; V359-N362 PolarHBondContact O-N 3.38Å; V359-R363 HydrophobicContact CG1-CG 4.21Å; V359-R363 WeakPolarHBondContact O-CG 3.28Å; V359-R363 PolarHBondContact O-N 2.87Å; V359-L392 HydrophobicContact CB-CD2 4.36Å; V359-L392 HydrophobicContact CG1-CD2 3.72Å; V359-W630 HydrophobicContact CG2-CZ3 4.31Å; V359-I635 HydrophobicContact CG2-CG2 3.92Å; V359-D637 HydrophobicContact CG1-CB 4.18Å
360L93.5Very high90.7Very high0 Ų022.2 Ų22.20%012%0.118CC..Hα-helixtrans-61.5-36.9179.1-165.774.3000112.5E356 A357 R358 N362 R363 F364 L392 Y398 M400 A422 L424 S442E356-L360 VanDerWaalsContact O-CB 3.31Å; E356-L360 WeakPolarHBondContact O-CB 3.18Å; E356-L360 PolarHBondContact O-N 3.33Å; A357-L360 PolarHBondContact O-N 3.03Å; R358-L360 VanDerWaalsContact C-N 3.29Å; R358-L360 PolarHBondContact O-N 3.23Å; L360-N362 VanDerWaalsContact C-N 3.34Å; L360-N362 PolarHBondContact O-N 3.42Å; L360-R363 PolarHBondContact O-N 3.43Å; L360-F364 HydrophobicContact CD2-CE2 4.23Å; L360-F364 HydrophobicContact CG-CD2 4.37Å; L360-F364 HydrophobicContact CG-CE2 4.16Å; L360-F364 WeakPolarHBondContact O-CD2 3.49Å; L360-F364 PolarHBondContact O-N 3.1Å; L360-L392 HydrophobicContact CD1-CD1 4.31Å; L360-Y398 HydrophobicContact CD1-CD1 4.05Å; L360-Y398 HydrophobicContact CD1-CE1 4.07Å; L360-Y398 HydrophobicContact CD1-CG 4.27Å; L360-M400 HydrophobicContact CD1-CE 3.29Å; L360-M400 HydrophobicContact CG-CE 3.89Å; L360-A422 HydrophobicContact CD1-CB 4.45Å; L360-A422 HydrophobicContact CD2-CB 4.28Å; L360-L424 HydrophobicContact CD2-CD1 4.04Å; L360-L424 HydrophobicContact CD2-CD2 4.15Å; L360-S442 WeakPolarHBondContact CD2-OG 3.25Å
361S92Very high90.1Very high7 Ų722.1 Ų22.15%0.04912%0.117CC..Hα-helixtrans-57.9-46.9172.5-64.10000111.1A357 R358 V359 R363 F364 S365 R464 H468A357-S361 PolarHBondContact O-N 3.43Å; A357-S361 PolarHBondContact O-OG 3.29Å; A357-S361 VanDerWaalsContact O-OG 3.1Å; R358-S361 WeakPolarHBondContact O-CB 3.27Å; R358-S361 PolarHBondContact O-N 2.95Å; V359-S361 VanDerWaalsContact C-N 3.29Å; V359-S361 PolarHBondContact O-N 2.83Å; S361-R363 PolarHBondContact O-N 3.03Å; S361-F364 PolarHBondContact O-N 2.86Å; S361-S365 PolarHBondContact O-N 3.33Å; S361-R464 PolarHBondContact O-NH1 3.36Å; S361-R464 PolarHBondContact O-NH2 2.93Å; S361-H468 PolarHBondContact OG-NE2 3.05Å; S361-H468 VanDerWaalsContact OG-NE2 3.17Å
362N90.5Very high89.3Confident22 Ų2224 Ų2412%0.11813%0.13CC..Hα-helixtrans-62.2-43.5174.1-17857.2000112.1R358 V359 L360 F364 S365 M366 W630R358-N362 PolarHBondContact O-N 2.82Å; V359-N362 WeakPolarHBondContact O-CA 3.39Å; V359-N362 WeakPolarHBondContact O-CB 3.46Å; V359-N362 PolarHBondContact O-N 3.38Å; L360-N362 VanDerWaalsContact C-N 3.34Å; L360-N362 PolarHBondContact O-N 3.42Å; N362-F364 VanDerWaalsContact C-N 3.32Å; N362-F364 PolarHBondContact O-N 3.35Å; N362-S365 WeakPolarHBondContact O-CB 3.45Å; N362-S365 PolarHBondContact O-N 3.44Å; N362-S365 VanDerWaalsContact O-N 3.09Å; N362-M366 WeakPolarHBondContact O-CG 3.49Å; N362-M366 PolarHBondContact O-N 3.46Å; N362-W630 HydrophobicContact CB-CD2 4.35Å
363R90.7Very high88.5Confident33 Ų3329.6 Ų29.613%0.12515%0.152CC..Hα-helixtrans-60.6-37.2179-66.1-67.4-177.3132.9-0.2113V359 L360 S361 M366 L367 R389 M400 Y628 D637V359-R363 HydrophobicContact CG1-CG 4.21Å; V359-R363 WeakPolarHBondContact O-CG 3.28Å; V359-R363 PolarHBondContact O-N 2.87Å; L360-R363 PolarHBondContact O-N 3.43Å; S361-R363 PolarHBondContact O-N 3.03Å; R363-M366 PolarHBondContact O-N 2.85Å; R363-L367 WeakPolarHBondContact O-CB 3.46Å; R363-L367 PolarHBondContact O-N 3.1Å; R363-R389 PolarHBondContact NH1-O 3.35Å; R363-R389 VanDerWaalsContact NH1-O 3.14Å; R363-M400 HydrophobicContact CB-CE 4.16Å; R363-Y628 PolarHBondContact NE-OH 2.84Å; R363-Y628 PolarHBondContact NH1-OH 3.07Å; R363-Y628 VanDerWaalsContact NH1-OH 3.14Å; R363-Y628 PolarHBondContact NH2-OH 3.12Å; R363-D637 IonicContact CZ-OD1 3.04Å; R363-D637 IonicContact CZ-OD2 3.43Å; R363-D637 IonicContact NE-OD1 2.75Å; R363-D637 IonicContact NE-OD2 2.66Å; R363-D637 PolarHBondContact NE-OD2 3.11Å; R363-D637 IonicContact NH2-OD1 3.66Å; R363-D637 PolarHBondContact NH2-OD1 3.41Å; R363-D637 IonicContact NH2-OD2 3.45Å; R363-D637 PolarHBondContact NH2-OD2 2.99Å
364F91.6Very high87.5Confident0 Ų032.9 Ų32.90%017%0.172CC..Hα-helixtrans-59.9-45.6172.3-88-55.8000112.7L360 S361 N362 M366 L367 A368 M400 A422 F444 R464L360-F364 HydrophobicContact CD2-CE2 4.23Å; L360-F364 HydrophobicContact CG-CD2 4.37Å; L360-F364 HydrophobicContact CG-CE2 4.16Å; L360-F364 WeakPolarHBondContact O-CD2 3.49Å; L360-F364 PolarHBondContact O-N 3.1Å; S361-F364 PolarHBondContact O-N 2.86Å; N362-F364 VanDerWaalsContact C-N 3.32Å; N362-F364 PolarHBondContact O-N 3.35Å; F364-M366 VanDerWaalsContact C-N 3.32Å; F364-M366 PolarHBondContact O-N 3.2Å; F364-L367 PolarHBondContact O-N 2.96Å; F364-A368 WeakPolarHBondContact O-CB 3.41Å; F364-A368 PolarHBondContact O-N 2.82Å; F364-M400 HydrophobicContact CD1-CE 3.79Å; F364-M400 HydrophobicContact CD1-CG 3.78Å; F364-M400 HydrophobicContact CD1-SD 3.43Å; F364-M400 WeakPolarHBondContact CD1-SD 3.37Å; F364-M400 HydrophobicContact CD2-CE 4.17Å; F364-M400 HydrophobicContact CE1-CE 3.85Å; F364-M400 HydrophobicContact CE1-CG 3.49Å; F364-M400 VanDerWaalsContact CE1-CG 3.49Å; F364-M400 HydrophobicContact CE1-SD 3.75Å; F364-M400 HydrophobicContact CE2-CE 4.22Å; F364-M400 HydrophobicContact CG-CE 3.96Å; F364-M400 HydrophobicContact CG-SD 4.03Å; F364-M400 HydrophobicContact CZ-CE 4.08Å; F364-M400 HydrophobicContact CZ-CG 4.33Å; F364-A422 HydrophobicContact CE1-CB 4.22Å; F364-A422 HydrophobicContact CE2-CB 4.37Å; F364-A422 HydrophobicContact CZ-CB 3.64Å; F364-F444 HydrophobicContact CB-CD1 3.55Å; F364-F444 HydrophobicContact CB-CE1 3.7Å; F364-F444 HydrophobicContact CB-CG 4.02Å; F364-F444 HydrophobicContact CB-CZ 4.32Å; F364-F444 AromaticContact CD1-CD1 3.22Å; F364-F444 HydrophobicContact CD1-CD1 3.22Å; F364-F444 AromaticContact CD1-CE1 3.47Å; F364-F444 HydrophobicContact CD1-CE1 3.47Å; F364-F444 VanDerWaalsContact CD1-CE1 3.47Å; F364-F444 HydrophobicContact CD1-CG 4.32Å; F364-F444 HydrophobicContact CD2-CB 4.08Å; F364-F444 AromaticContact CD2-CD1 3.89Å; F364-F444 HydrophobicContact CD2-CD1 3.89Å; F364-F444 HydrophobicContact CD2-CG 4.28Å; F364-F444 AromaticContact CE1-CD1 3.77Å; F364-F444 HydrophobicContact CE1-CD1 3.77Å; F364-F444 HydrophobicContact CE1-CE1 4.25Å; F364-F444 HydrophobicContact CE2-CB 4.41Å; F364-F444 HydrophobicContact CE2-CD1 4.36Å; F364-F444 HydrophobicContact CG-CB 4.3Å; F364-F444 AromaticContact CG-CD1 3.29Å; F364-F444 HydrophobicContact CG-CD1 3.29Å; F364-F444 AromaticContact CG-CE1 3.77Å; F364-F444 HydrophobicContact CG-CE1 3.77Å; F364-F444 AromaticContact CG-CG 3.99Å; F364-F444 HydrophobicContact CG-CG 3.99Å; F364-F444 HydrophobicContact CZ-CD1 4.3Å; F364-R464 VanDerWaalsContact CB-NH2 3.29Å
365S86.6Confident86.5Confident31 Ų3135.2 Ų35.222%0.21720%0.2CC..Hα-helixtrans-58-48.3175.5-73.10000110.6S361 N362 L367 A368 D369 R464S361-S365 PolarHBondContact O-N 3.33Å; N362-S365 WeakPolarHBondContact O-CB 3.45Å; N362-S365 PolarHBondContact O-N 3.44Å; N362-S365 VanDerWaalsContact O-N 3.09Å; S365-L367 PolarHBondContact O-N 3.23Å; S365-A368 PolarHBondContact O-N 3.09Å; S365-D369 WeakPolarHBondContact O-CB 3.35Å; S365-D369 PolarHBondContact O-N 2.66Å; S365-R464 PolarHBondContact OG-NH1 2.88Å
366M86Confident86Confident34 Ų3437.7 Ų37.717%0.16722%0.22CC..Hα-helixtrans-61.1-44.7-179.3-68.6-171.967.900112.4N362 R363 F364 D369 A370 Y628 M641N362-M366 WeakPolarHBondContact O-CG 3.49Å; N362-M366 PolarHBondContact O-N 3.46Å; R363-M366 PolarHBondContact O-N 2.85Å; F364-M366 VanDerWaalsContact C-N 3.32Å; F364-M366 PolarHBondContact O-N 3.2Å; M366-D369 PolarHBondContact O-N 2.86Å; M366-A370 WeakPolarHBondContact O-CB 3.17Å; M366-A370 PolarHBondContact O-N 3.4Å; M366-Y628 HydrophobicContact CE-CD1 3.15Å; M366-Y628 HydrophobicContact CE-CD2 3.77Å; M366-Y628 HydrophobicContact CE-CE1 3.23Å; M366-Y628 HydrophobicContact CE-CE2 3.86Å; M366-Y628 HydrophobicContact CE-CG 3.42Å; M366-Y628 VanDerWaalsContact CE-CG 3.42Å; M366-Y628 HydrophobicContact SD-CD1 4.19Å; M366-Y628 HydrophobicContact SD-CD2 3.79Å; M366-Y628 HydrophobicContact SD-CE1 3.95Å; M366-Y628 HydrophobicContact SD-CE2 3.54Å; M366-Y628 VanDerWaalsContact SD-CE2 3.54Å; M366-Y628 HydrophobicContact SD-CG 4.1Å; M366-M641 HydrophobicContact CE-CE 4.07Å
367L87.8Confident85.6Confident14 Ų1437.5 Ų37.57%0.07323%0.225CC..Hα-helixtrans-65-41.8179.8-166.973.7000111.4R363 F364 S365 A371 N381 V383 M400 A402R363-L367 WeakPolarHBondContact O-CB 3.46Å; R363-L367 PolarHBondContact O-N 3.1Å; F364-L367 PolarHBondContact O-N 2.96Å; S365-L367 PolarHBondContact O-N 3.23Å; L367-A371 PolarHBondContact O-N 3.02Å; L367-N381 HydrophobicContact CD1-CB 4.21Å; L367-N381 VanDerWaalsContact CD1-ND2 3.28Å; L367-N381 WeakPolarHBondContact CD1-ND2 3.14Å; L367-N381 HydrophobicContact CG-CB 4.03Å; L367-N381 PolarHBondContact O-ND2 2.94Å; L367-V383 HydrophobicContact CD1-CB 4.36Å; L367-V383 HydrophobicContact CD1-CG1 4.32Å; L367-V383 HydrophobicContact CD2-CG1 4.35Å; L367-M400 HydrophobicContact CB-SD 4.15Å; L367-M400 HydrophobicContact CD2-CB 4.16Å; L367-M400 HydrophobicContact CD2-CG 3.54Å; L367-M400 HydrophobicContact CD2-SD 3.54Å; L367-M400 VanDerWaalsContact CD2-SD 3.54Å; L367-M400 HydrophobicContact CG-SD 4.43Å; L367-A402 HydrophobicContact CB-CB 4.2Å; L367-A402 HydrophobicContact CD2-CB 3.85Å; L367-A402 HydrophobicContact CG-CB 4.07Å
368A86Confident85.5Confident0 Ų040.4 Ų40.40%024%0.24CC..Hα-helixtrans-66.8-40.8176.300000112.3F364 S365 A371 A402 R404 F444F364-A368 WeakPolarHBondContact O-CB 3.41Å; F364-A368 PolarHBondContact O-N 2.82Å; S365-A368 PolarHBondContact O-N 3.09Å; A368-A371 VanDerWaalsContact O-CB 3.23Å; A368-A371 WeakPolarHBondContact O-CB 3.5Å; A368-A371 PolarHBondContact O-N 3.38Å; A368-A402 HydrophobicContact CB-CB 4.05Å; A368-R404 PolarHBondContact O-NH1 3.21Å; A368-R404 PolarHBondContact O-NH2 3.09Å; A368-F444 HydrophobicContact CB-CZ 4.14Å
369D83.6Confident85.4Confident83 Ų8340 Ų4044%0.44424%0.238SC..Hα-helixtrans-70.1-39.3-178.6-78.2-26.5000112.4S365 M366 A371 R404 K448S365-D369 WeakPolarHBondContact O-CB 3.35Å; S365-D369 PolarHBondContact O-N 2.66Å; M366-D369 PolarHBondContact O-N 2.86Å; D369-A371 PolarHBondContact O-N 3.4Å; D369-R404 PolarHBondContact O-NH2 3.46Å; D369-R404 IonicContact OD1-NH1 3.25Å; D369-R404 PolarHBondContact OD1-NH1 3.5Å; D369-K448 IonicContact OD1-NZ 4Å; D369-K448 PolarHBondContact OD1-NZ 3.27Å; D369-K448 IonicContact OD2-NZ 2.89Å
370A81.9Confident85.3Confident39 Ų3944.9 Ų44.932%0.32226%0.259SS..THydrogen-bonded Turntrans-71.8-12174.900000114M366 M641M366-A370 WeakPolarHBondContact O-CB 3.17Å; M366-A370 PolarHBondContact O-N 3.4Å; A370-M641 HydrophobicContact CB-CE 4.44Å
371A82.3Confident85.1Confident3 Ų346.1 Ų46.13%0.02527%0.266CS..PPolyproline II helixtrans-61.4123.4-175.700000111.8L367 A368 D369 K373 A379 N381 R404L367-A371 PolarHBondContact O-N 3.02Å; A368-A371 VanDerWaalsContact O-CB 3.23Å; A368-A371 WeakPolarHBondContact O-CB 3.5Å; A368-A371 PolarHBondContact O-N 3.38Å; D369-A371 PolarHBondContact O-N 3.4Å; A371-K373 PolarHBondContact O-N 3.02Å; A371-A379 HydrophobicContact CB-CB 3.71Å; A371-N381 HydrophobicContact CB-CB 3.8Å; A371-R404 PolarHBondContact O-NH2 3.2Å
372P76.4Confident85.1Confident66 Ų6649.5 Ų49.543%0.42929%0.286SS..PPolyproline II helixtrans-66.1128.417923.7-29.9000110.5V374 K645P372-V374 PolarHBondContact O-N 3.32Å; P372-K645 HydrophobicContact CB-CD 4.49Å
373K77.2Confident85.1Confident139 Ų13949 Ų4960%0.60428%0.283SS*.EExtended strand (participates in β ladder)trans-65.3119.2175.3-63.1-177.3-178.5-1770109.9A371 L378 A379A371-K373 PolarHBondContact O-N 3.02Å; K373-L378 CarbonylContact C-O 3.55Å; K373-L378 WeakPolarHBondContact CA-O 3.48Å; K373-A379 HydrophobicContact CG-CB 4.45Å
374V73.3Confident85.2Confident69 Ų6950 Ų5042%0.41830%0.299SS..EExtended strand (participates in β ladder)trans-84.1153.5161-109.60000108.4P372 G377 L378 F380P372-V374 PolarHBondContact O-N 3.32Å; V374-G377 PolarHBondContact O-N 3.4Å; V374-L378 HydrophobicContact CG2-CB 4.09Å; V374-L378 HydrophobicContact CG2-CD2 4.36Å; V374-L378 HydrophobicContact CG2-CG 4.26Å; V374-L378 VanDerWaalsContact CG2-O 3.28Å; V374-L378 WeakPolarHBondContact CG2-O 2.97Å; V374-L378 PolarHBondContact N-O 3.15Å; V374-L378 VanDerWaalsContact O-O 3.08Å; V374-F380 HydrophobicContact CG2-CD1 4.32Å
375G72.3Confident85.1Confident63 Ų6354.9 Ų54.965%0.64932%0.32SS*.G310 helixtrans-46.7146.9-178.200000112.5
376N81.8Confident85.1Confident145 Ų14556 Ų5678%0.77534%0.336SS*.G310 helixtrans71.722-172.8-49.2-28.5000115.2L378 K405N376-L378 PolarHBondContact O-N 3.31Å; N376-K405 PolarHBondContact O-NZ 3.01Å
377G84.5Confident85.1Confident20 Ų2056.4 Ų56.421%0.20634%0.34CS..G310 helixtrans75.38.4172.200000115.2V374 T406V374-G377 PolarHBondContact O-N 3.4Å; G377-T406 PolarHBondContact O-N 3.18Å
378L91.6Very high84.9Confident62 Ų6260.6 Ų60.633%0.32537%0.367SS..EExtended strand (participates in β ladder)trans-74.8146.5168.3-170.469.8000108.7K373 V374 N376 L403 R404 K405K373-L378 CarbonylContact C-O 3.55Å; K373-L378 WeakPolarHBondContact CA-O 3.48Å; V374-L378 HydrophobicContact CG2-CB 4.09Å; V374-L378 HydrophobicContact CG2-CD2 4.36Å; V374-L378 HydrophobicContact CG2-CG 4.26Å; V374-L378 VanDerWaalsContact CG2-O 3.28Å; V374-L378 WeakPolarHBondContact CG2-O 2.97Å; V374-L378 PolarHBondContact N-O 3.15Å; V374-L378 VanDerWaalsContact O-O 3.08Å; N376-L378 PolarHBondContact O-N 3.31Å; L378-L403 HydrophobicContact CD1-CD1 3.88Å; L378-L403 HydrophobicContact CD1-CG 4.42Å; L378-L403 HydrophobicContact CG-CD1 4.44Å; L378-R404 CarbonylContact C-O 3.57Å; L378-R404 WeakPolarHBondContact CA-O 3.28Å; L378-K405 HydrophobicContact CB-CD 4.36Å; L378-K405 HydrophobicContact CD1-CB 4.28Å; L378-K405 HydrophobicContact CD1-CD 4.21Å
379A91.1Very high84.7Confident0 Ų063.8 Ų63.80%038%0.379CS..EExtended strand (participates in β ladder)trans-147142169.300000108A371 K373 L403 R404A371-A379 HydrophobicContact CB-CB 3.71Å; K373-A379 HydrophobicContact CG-CB 4.45Å; A379-L403 CarbonylContact O-C 3.55Å; A379-R404 HydrophobicContact CB-CB 4.36Å; A379-R404 PolarHBondContact N-O 3.3Å; A379-R404 PolarHBondContact O-N 2.85Å
380F90.4Very high85Confident112 Ų11259.9 Ų59.949%0.49136%0.358SS..EExtended strand (participates in β ladder)trans-141.4153.6172.676.7-84.6000109.7V374 A402 L403V374-F380 HydrophobicContact CG2-CD1 4.32Å; F380-A402 CarbonylContact C-O 3.57Å; F380-A402 VanDerWaalsContact CA-O 3.24Å; F380-A402 WeakPolarHBondContact CA-O 3.5Å; F380-L403 HydrophobicContact CB-CD1 3.8Å
381N90Very high85.4Confident27 Ų2762.8 Ų62.814%0.14437%0.365CS..EExtended strand (participates in β ladder)trans-148.9151.6177-162.411.1000109.8L367 A371 L401 A402L367-N381 HydrophobicContact CD1-CB 4.21Å; L367-N381 VanDerWaalsContact CD1-ND2 3.28Å; L367-N381 WeakPolarHBondContact CD1-ND2 3.14Å; L367-N381 HydrophobicContact CG-CB 4.03Å; L367-N381 PolarHBondContact O-ND2 2.94Å; A371-N381 HydrophobicContact CB-CB 3.8Å; N381-L401 WeakPolarHBondContact O-CA 3.42Å; N381-A402 PolarHBondContact N-O 2.75Å; N381-A402 PolarHBondContact O-N 2.77Å
382V91.7Very high85.8Confident77 Ų7763.6 Ų63.647%0.46737%0.369SS..EExtended strand (participates in β ladder)trans-138.4146.1179.9-63.60000109.7M400 L401V382-M400 CarbonylContact C-O 3.52Å; V382-M400 VanDerWaalsContact CA-O 3.26Å; V382-M400 WeakPolarHBondContact CA-O 3.26Å; V382-L401 HydrophobicContact CG1-CB 4.04Å; V382-L401 HydrophobicContact CG1-CD1 3.75Å; V382-L401 HydrophobicContact CG1-CG 4.03Å
383V90.7Very high86.3Confident11 Ų1161.7 Ų61.77%0.06736%0.362CS..EExtended strand (participates in β ladder)trans-132.9140.9166.766.20000107.5L367 D387 R389 A390 Y398 M400L367-V383 HydrophobicContact CD1-CB 4.36Å; L367-V383 HydrophobicContact CD1-CG1 4.32Å; L367-V383 HydrophobicContact CD2-CG1 4.35Å; V383-D387 HydrophobicContact CG2-CB 3.95Å; V383-R389 HydrophobicContact CG2-CB 4.27Å; V383-A390 HydrophobicContact CG1-CB 4.45Å; V383-A390 HydrophobicContact CG2-CB 3.86Å; V383-Y398 HydrophobicContact CG1-CD2 4.22Å; V383-Y398 HydrophobicContact CG1-CE2 3.66Å; V383-M400 HydrophobicContact CG1-CB 3.8Å; V383-M400 PolarHBondContact N-O 2.87Å; V383-M400 PolarHBondContact O-N 2.98Å
384A92.7Very high86.8Confident55 Ų5556.6 Ų56.646%0.45534%0.341SS..  trans-109.8154.4-178.100000109.9D387 A390 Y398 D399A384-D387 WeakPolarHBondContact O-CB 3.43Å; A384-D387 PolarHBondContact O-N 2.96Å; A384-A390 WeakPolarHBondContact O-CB 3.43Å; A384-Y398 CarbonylContact C-O 3.59Å; A384-D399 VanDerWaalsContact CA-OD1 3.27Å; A384-D399 WeakPolarHBondContact CA-OD1 3.1Å
385K89.2Confident87.6Confident102 Ų10258.4 Ų58.444%0.44335%0.348SS..THydrogen-bonded Turntrans-58.5151.7171.569.2179.1-170.2162.60111.9D387 E397 Y398 D399 D425K385-D387 PolarHBondContact O-N 2.79Å; K385-E397 HydrophobicContact CB-CB 4.1Å; K385-Y398 PolarHBondContact N-O 3.21Å; K385-Y398 VanDerWaalsContact N-O 3.16Å; K385-D399 PolarHBondContact N-OD1 3.08Å; K385-D425 IonicContact NZ-OD2 2.63Å; K385-D425 PolarHBondContact NZ-OD2 3.11Å
386G86.5Confident88.6Confident54 Ų5455.4 Ų55.456%0.55732%0.317SS*.THydrogen-bonded Turntrans75.5-4-167.700000115.1E397G386-E397 PolarHBondContact N-OE2 2.78Å
387D86.8Confident89.2Confident44 Ų4451.4 Ų51.424%0.23529%0.294CS..SBendtrans-81130.7164.7-168.2-61.7000108.8V383 A384 K385 R389 A390V383-D387 HydrophobicContact CG2-CB 3.95Å; A384-D387 WeakPolarHBondContact O-CB 3.43Å; A384-D387 PolarHBondContact O-N 2.96Å; K385-D387 PolarHBondContact O-N 2.79Å; D387-R389 PolarHBondContact O-N 3.45Å; D387-R389 WeakPolarHBondContact OD1-CB 3.46Å; D387-R389 VanDerWaalsContact OD1-CG 3.23Å; D387-R389 WeakPolarHBondContact OD1-CG 3.41Å; D387-R389 IonicContact OD1-CZ 3.04Å; D387-R389 PolarHBondContact OD1-N 3.3Å; D387-R389 IonicContact OD1-NE 3.56Å; D387-R389 PolarHBondContact OD1-NE 2.98Å; D387-R389 IonicContact OD1-NH2 3.58Å; D387-R389 IonicContact OD2-CZ 3.42Å; D387-R389 IonicContact OD2-NE 2.8Å; D387-R389 PolarHBondContact OD2-NE 3.45Å; D387-R389 IonicContact OD2-NH2 3.49Å; D387-R389 PolarHBondContact OD2-NH2 3.35Å; D387-A390 HydrophobicContact CB-CB 4.31Å; D387-A390 WeakPolarHBondContact O-CA 3.43Å; D387-A390 VanDerWaalsContact O-CB 3.32Å; D387-A390 WeakPolarHBondContact O-CB 3.38Å; D387-A390 PolarHBondContact O-N 3.26Å
388P82.8Confident89.8Confident101 Ų10150.8 Ų50.866%0.65629%0.286SS*.G310 helixtrans-57.3-18.5178.4-2734.9000114.5A390P388-A390 VanDerWaalsContact C-N 3.25Å
389R81.4Confident90Very high68 Ų6850.5 Ų50.526%0.25729%0.285SS..G310 helixtrans-76.8-14174.1-59.7172.9-67.2167.93.2113R363 V383 D387 Y398 M641R363-R389 PolarHBondContact NH1-O 3.35Å; R363-R389 VanDerWaalsContact NH1-O 3.14Å; V383-R389 HydrophobicContact CG2-CB 4.27Å; D387-R389 PolarHBondContact O-N 3.45Å; D387-R389 WeakPolarHBondContact OD1-CB 3.46Å; D387-R389 VanDerWaalsContact OD1-CG 3.23Å; D387-R389 WeakPolarHBondContact OD1-CG 3.41Å; D387-R389 IonicContact OD1-CZ 3.04Å; D387-R389 PolarHBondContact OD1-N 3.3Å; D387-R389 IonicContact OD1-NE 3.56Å; D387-R389 PolarHBondContact OD1-NE 2.98Å; D387-R389 IonicContact OD1-NH2 3.58Å; D387-R389 IonicContact OD2-CZ 3.42Å; D387-R389 IonicContact OD2-NE 2.8Å; D387-R389 PolarHBondContact OD2-NE 3.45Å; D387-R389 IonicContact OD2-NH2 3.49Å; D387-R389 PolarHBondContact OD2-NH2 3.35Å; R389-Y398 PolarHBondContact O-OH 2.85Å; R389-M641 HydrophobicContact CG-CG 4.42Å
390A90.4Very high90.2Very high0 Ų050.8 Ų50.80%029%0.286CS..G310 helixtrans-105.621.8-175.200000113.4V383 A384 D387 P388 E397 Y398V383-A390 HydrophobicContact CG1-CB 4.45Å; V383-A390 HydrophobicContact CG2-CB 3.86Å; A384-A390 WeakPolarHBondContact O-CB 3.43Å; D387-A390 HydrophobicContact CB-CB 4.31Å; D387-A390 WeakPolarHBondContact O-CA 3.43Å; D387-A390 VanDerWaalsContact O-CB 3.32Å; D387-A390 WeakPolarHBondContact O-CB 3.38Å; D387-A390 PolarHBondContact O-N 3.26Å; P388-A390 VanDerWaalsContact C-N 3.25Å; A390-E397 CarbonylContact O-C 3.55Å; A390-E397 VanDerWaalsContact O-CA 3.22Å; A390-E397 WeakPolarHBondContact O-CA 3.27Å; A390-Y398 HydrophobicContact CB-CD2 4.17Å; A390-Y398 HydrophobicContact CB-CE2 4.06Å; A390-Y398 HydrophobicContact CB-CG 4.46Å; A390-Y398 WeakPolarHBondContact CB-O 3.28Å; A390-Y398 VanDerWaalsContact O-CD1 3.27Å; A390-Y398 WeakPolarHBondContact O-CD1 3.37Å; A390-Y398 WeakPolarHBondContact O-CE1 3.32Å; A390-Y398 PolarHBondContact O-N 2.98Å
391E90.7Very high90.4Very high100 Ų10048.6 Ų48.647%0.46728%0.279SS..BIsolated β-bridgetrans-100.7146.2176.5-67.5173.5-168.400111.3T396 E397E391-T396 CarbonylContact C-O 3.56Å; E391-T396 WeakPolarHBondContact CA-O 3.13Å; E391-E397 HydrophobicContact CG-CG 4.34Å
392L90.1Very high90.6Very high20 Ų2047.3 Ų47.311%0.10527%0.272CS..  trans-126.7-179.6174.7-69.1-178.9000109.1E356 V359 L360 T396 Y398 L424E356-L392 HydrophobicContact CB-CD1 4.34Å; E356-L392 VanDerWaalsContact OE2-CB 3.32Å; E356-L392 WeakPolarHBondContact OE2-CB 3.35Å; E356-L392 WeakPolarHBondContact OE2-CD2 3.34Å; V359-L392 HydrophobicContact CB-CD2 4.36Å; V359-L392 HydrophobicContact CG1-CD2 3.72Å; L360-L392 HydrophobicContact CD1-CD1 4.31Å; L392-T396 HydrophobicContact CB-CG2 4.2Å; L392-T396 HydrophobicContact CD1-CG2 4.09Å; L392-T396 PolarHBondContact N-O 2.92Å; L392-Y398 HydrophobicContact CD1-CD1 3.97Å; L392-Y398 HydrophobicContact CD1-CE1 4.25Å; L392-Y398 HydrophobicContact CD2-CE1 3.97Å; L392-Y398 HydrophobicContact CG-CD1 3.87Å; L392-Y398 HydrophobicContact CG-CE1 3.79Å; L392-L424 HydrophobicContact CD1-CD2 3.84Å
393G86.7Confident90.7Very high27 Ų2747 Ų4728%0.27827%0.268SS..SBendtrans-58.1159.2173.400000113.1E356 N395 T396E356-G393 VanDerWaalsContact CD-N 3.32Å; E356-G393 VanDerWaalsContact OE1-CA 3.23Å; E356-G393 WeakPolarHBondContact OE1-CA 3.4Å; E356-G393 PolarHBondContact OE1-N 2.91Å; E356-G393 PolarHBondContact OE2-N 3.42Å; G393-N395 VanDerWaalsContact C-N 3.34Å; G393-N395 PolarHBondContact O-N 3.3Å; G393-T396 WeakPolarHBondContact O-CB 3.47Å; G393-T396 PolarHBondContact O-N 3.14Å; G393-T396 PolarHBondContact O-OG1 3.13Å; G393-T396 VanDerWaalsContact O-OG1 3.11Å
394N87.6Confident90.8Very high32 Ų3247.7 Ų47.717%0.17127%0.269CS..THydrogen-bonded Turntrans54.542.8176.8-67.8-14.1000114.2T396 G428 Q430 D434 N435N394-T396 PolarHBondContact O-N 2.97Å; N394-T396 VanDerWaalsContact O-N 3.09Å; N394-G428 WeakPolarHBondContact CB-O 3.23Å; N394-Q430 HydrophobicContact CB-CG 3.85Å; N394-D434 PolarHBondContact ND2-OD2 3Å; N394-N435 PolarHBondContact ND2-O 2.94Å
395N89.7Confident90.9Very high106 Ų10648.7 Ų48.757%0.56726%0.263SS*.THydrogen-bonded Turntrans53.229.9-179.6-59.8-7.4000113.7G393G393-N395 VanDerWaalsContact C-N 3.34Å; G393-N395 PolarHBondContact O-N 3.3Å
396T93.5Very high91.1Very high0 Ų045 Ų450%025%0.249CC..  trans-81.8130.7176-610000108.9E391 L392 G393 N394 L424 D425 V437E391-T396 CarbonylContact C-O 3.56Å; E391-T396 WeakPolarHBondContact CA-O 3.13Å; L392-T396 HydrophobicContact CB-CG2 4.2Å; L392-T396 HydrophobicContact CD1-CG2 4.09Å; L392-T396 PolarHBondContact N-O 2.92Å; G393-T396 WeakPolarHBondContact O-CB 3.47Å; G393-T396 PolarHBondContact O-N 3.14Å; G393-T396 PolarHBondContact O-OG1 3.13Å; G393-T396 VanDerWaalsContact O-OG1 3.11Å; N394-T396 PolarHBondContact O-N 2.97Å; N394-T396 VanDerWaalsContact O-N 3.09Å; T396-L424 HydrophobicContact CG2-CB 4.45Å; T396-L424 HydrophobicContact CG2-CD2 4.22Å; T396-D425 CarbonylContact C-O 3.52Å; T396-D425 WeakPolarHBondContact CA-O 3.44Å; T396-V437 HydrophobicContact CG2-CB 3.75Å; T396-V437 HydrophobicContact CG2-CG1 3.8Å; T396-V437 HydrophobicContact CG2-CG2 4.34Å
397E95.4Very high91.5Very high62 Ų6246.2 Ų46.229%0.2924%0.242SC..EExtended strand (participates in β ladder)trans-117.2163.5174.9-64.9-174-178.600111.3K385 G386 A390 E391 L424 D425K385-E397 HydrophobicContact CB-CB 4.1Å; G386-E397 PolarHBondContact N-OE2 2.78Å; A390-E397 CarbonylContact O-C 3.55Å; A390-E397 VanDerWaalsContact O-CA 3.22Å; A390-E397 WeakPolarHBondContact O-CA 3.27Å; E391-E397 HydrophobicContact CG-CG 4.34Å; E397-L424 WeakPolarHBondContact O-CA 3.4Å; E397-D425 PolarHBondContact N-O 3.18Å; E397-D425 PolarHBondContact O-N 3.22Å; E397-D425 VanDerWaalsContact O-O 3.13Å
398Y95.9Very high91.8Very high6 Ų649.9 Ų49.92%0.02426%0.262CS..EExtended strand (participates in β ladder)trans-147.2151.5176.960.4-97.9000115.4L360 V383 A384 K385 R389 A390 L392 M400 R423L360-Y398 HydrophobicContact CD1-CD1 4.05Å; L360-Y398 HydrophobicContact CD1-CE1 4.07Å; L360-Y398 HydrophobicContact CD1-CG 4.27Å; V383-Y398 HydrophobicContact CG1-CD2 4.22Å; V383-Y398 HydrophobicContact CG1-CE2 3.66Å; A384-Y398 CarbonylContact C-O 3.59Å; K385-Y398 PolarHBondContact N-O 3.21Å; K385-Y398 VanDerWaalsContact N-O 3.16Å; R389-Y398 PolarHBondContact O-OH 2.85Å; A390-Y398 HydrophobicContact CB-CD2 4.17Å; A390-Y398 HydrophobicContact CB-CE2 4.06Å; A390-Y398 HydrophobicContact CB-CG 4.46Å; A390-Y398 WeakPolarHBondContact CB-O 3.28Å; A390-Y398 VanDerWaalsContact O-CD1 3.27Å; A390-Y398 WeakPolarHBondContact O-CD1 3.37Å; A390-Y398 WeakPolarHBondContact O-CE1 3.32Å; A390-Y398 PolarHBondContact O-N 2.98Å; L392-Y398 HydrophobicContact CD1-CD1 3.97Å; L392-Y398 HydrophobicContact CD1-CE1 4.25Å; L392-Y398 HydrophobicContact CD2-CE1 3.97Å; L392-Y398 HydrophobicContact CG-CD1 3.87Å; L392-Y398 HydrophobicContact CG-CE1 3.79Å; Y398-M400 HydrophobicContact CD2-CB 3.61Å; Y398-M400 HydrophobicContact CD2-CE 4.13Å; Y398-M400 HydrophobicContact CE2-CB 3.76Å; Y398-M400 HydrophobicContact CE2-CE 3.74Å; Y398-M400 HydrophobicContact CE2-SD 4.25Å; Y398-R423 CarbonylContact C-O 3.58Å; Y398-R423 WeakPolarHBondContact CA-O 3.41Å; Y398-R423 VanDerWaalsContact CB-O 3.27Å; Y398-R423 WeakPolarHBondContact CB-O 3.28Å
399D96Very high92.4Very high57 Ų5749.7 Ų49.731%0.30525%0.254SS..EExtended strand (participates in β ladder)trans-95.1129.7158.4-63.5-55.7000108.1A384 K385 A422 R423A384-D399 VanDerWaalsContact CA-OD1 3.27Å; A384-D399 WeakPolarHBondContact CA-OD1 3.1Å; K385-D399 PolarHBondContact N-OD1 3.08Å; D399-A422 CarbonylContact O-C 3.56Å; D399-A422 WeakPolarHBondContact O-CA 3.39Å; D399-R423 PolarHBondContact N-O 2.77Å; D399-R423 PolarHBondContact O-N 2.8Å
400M95.8Very high93.1Very high6 Ų649 Ų493%0.0326%0.26CS..EExtended strand (participates in β ladder)trans-135.6139179.5178.8-170.2-70.100112L360 R363 F364 L367 V382 V383 Y398 I421 A422L360-M400 HydrophobicContact CD1-CE 3.29Å; L360-M400 HydrophobicContact CG-CE 3.89Å; R363-M400 HydrophobicContact CB-CE 4.16Å; F364-M400 HydrophobicContact CD1-CE 3.79Å; F364-M400 HydrophobicContact CD1-CG 3.78Å; F364-M400 HydrophobicContact CD1-SD 3.43Å; F364-M400 WeakPolarHBondContact CD1-SD 3.37Å; F364-M400 HydrophobicContact CD2-CE 4.17Å; F364-M400 HydrophobicContact CE1-CE 3.85Å; F364-M400 HydrophobicContact CE1-CG 3.49Å; F364-M400 VanDerWaalsContact CE1-CG 3.49Å; F364-M400 HydrophobicContact CE1-SD 3.75Å; F364-M400 HydrophobicContact CE2-CE 4.22Å; F364-M400 HydrophobicContact CG-CE 3.96Å; F364-M400 HydrophobicContact CG-SD 4.03Å; F364-M400 HydrophobicContact CZ-CE 4.08Å; F364-M400 HydrophobicContact CZ-CG 4.33Å; L367-M400 HydrophobicContact CB-SD 4.15Å; L367-M400 HydrophobicContact CD2-CB 4.16Å; L367-M400 HydrophobicContact CD2-CG 3.54Å; L367-M400 HydrophobicContact CD2-SD 3.54Å; L367-M400 VanDerWaalsContact CD2-SD 3.54Å; L367-M400 HydrophobicContact CG-SD 4.43Å; V382-M400 CarbonylContact C-O 3.52Å; V382-M400 VanDerWaalsContact CA-O 3.26Å; V382-M400 WeakPolarHBondContact CA-O 3.26Å; V383-M400 HydrophobicContact CG1-CB 3.8Å; V383-M400 PolarHBondContact N-O 2.87Å; V383-M400 PolarHBondContact O-N 2.98Å; Y398-M400 HydrophobicContact CD2-CB 3.61Å; Y398-M400 HydrophobicContact CD2-CE 4.13Å; Y398-M400 HydrophobicContact CE2-CB 3.76Å; Y398-M400 HydrophobicContact CE2-CE 3.74Å; Y398-M400 HydrophobicContact CE2-SD 4.25Å; M400-I421 WeakPolarHBondContact CA-O 3.35Å; M400-A422 HydrophobicContact CB-CB 4.01Å; M400-A422 HydrophobicContact CE-CB 4.03Å; M400-A422 HydrophobicContact CG-CB 4.13Å
401L94.7Very high93.2Very high66 Ų6659.1 Ų59.135%0.34631%0.307SS..EExtended strand (participates in β ladder)trans-123.2135.4171.5173.7142.6000109.4N381 V382 G420 I421N381-L401 WeakPolarHBondContact O-CA 3.42Å; V382-L401 HydrophobicContact CG1-CB 4.04Å; V382-L401 HydrophobicContact CG1-CD1 3.75Å; V382-L401 HydrophobicContact CG1-CG 4.03Å; L401-G420 CarbonylContact O-C 3.52Å; L401-G420 WeakPolarHBondContact O-CA 3.47Å; L401-I421 HydrophobicContact CB-CG1 4.14Å; L401-I421 HydrophobicContact CD2-CG1 4.37Å; L401-I421 PolarHBondContact N-O 3.1Å; L401-I421 PolarHBondContact O-N 3.47Å
402A94Very high93.4Very high0 Ų056.6 Ų56.60%030%0.301CS..EExtended strand (participates in β ladder)trans-127.9135.5171.400000110.6L367 A368 F380 N381 F444L367-A402 HydrophobicContact CB-CB 4.2Å; L367-A402 HydrophobicContact CD2-CB 3.85Å; L367-A402 HydrophobicContact CG-CB 4.07Å; A368-A402 HydrophobicContact CB-CB 4.05Å; F380-A402 CarbonylContact C-O 3.57Å; F380-A402 VanDerWaalsContact CA-O 3.24Å; F380-A402 WeakPolarHBondContact CA-O 3.5Å; N381-A402 PolarHBondContact N-O 2.75Å; N381-A402 PolarHBondContact O-N 2.77Å; A402-F444 HydrophobicContact CB-CE1 4.4Å
403L93.2Very high93.7Very high71 Ų7158.3 Ų58.337%0.37231%0.308SS..EExtended strand (participates in β ladder)trans-122.3139.3177.9-174.174.2000108.9L378 A379 F380 E418 Y419L378-L403 HydrophobicContact CD1-CD1 3.88Å; L378-L403 HydrophobicContact CD1-CG 4.42Å; L378-L403 HydrophobicContact CG-CD1 4.44Å; A379-L403 CarbonylContact O-C 3.55Å; F380-L403 HydrophobicContact CB-CD1 3.8Å; L403-E418 CarbonylContact O-C 3.36Å; L403-E418 VanDerWaalsContact O-CA 3.31Å; L403-E418 WeakPolarHBondContact O-CA 3.4Å; L403-Y419 PolarHBondContact N-O 3.12Å; L403-Y419 PolarHBondContact O-N 2.88Å
404R94.1Very high94.1Very high25 Ų2558.5 Ų58.59%0.09430%0.304CS..EExtended strand (participates in β ladder)trans-134.8139.6172.8178.2175.861.4-163.7-7.7110.6A368 D369 A371 L378 A379 L417 E418A368-R404 PolarHBondContact O-NH1 3.21Å; A368-R404 PolarHBondContact O-NH2 3.09Å; D369-R404 PolarHBondContact O-NH2 3.46Å; D369-R404 IonicContact OD1-NH1 3.25Å; D369-R404 PolarHBondContact OD1-NH1 3.5Å; A371-R404 PolarHBondContact O-NH2 3.2Å; L378-R404 CarbonylContact C-O 3.57Å; L378-R404 WeakPolarHBondContact CA-O 3.28Å; A379-R404 HydrophobicContact CB-CB 4.36Å; A379-R404 PolarHBondContact N-O 3.3Å; A379-R404 PolarHBondContact O-N 2.85Å; R404-L417 CarbonylContact C-O 3.57Å; R404-L417 VanDerWaalsContact CA-O 3.26Å; R404-L417 WeakPolarHBondContact CA-O 3.47Å; R404-E418 HydrophobicContact CB-CG 4.11Å; R404-E418 WeakPolarHBondContact CD-OE1 3.37Å; R404-E418 HydrophobicContact CG-CG 3.87Å
405K94.1Very high94.6Very high75 Ų7558.6 Ų58.633%0.32630%0.304SS..EExtended strand (participates in β ladder)trans-129.9114171.117763.7175.4-169.20109.5N376 L378 I407 S416 L417N376-K405 PolarHBondContact O-NZ 3.01Å; L378-K405 HydrophobicContact CB-CD 4.36Å; L378-K405 HydrophobicContact CD1-CB 4.28Å; L378-K405 HydrophobicContact CD1-CD 4.21Å; K405-I407 HydrophobicContact CG-CD1 4.43Å; K405-I407 HydrophobicContact CG-CG1 4.08Å; K405-S416 VanDerWaalsContact O-CA 3.31Å; K405-S416 WeakPolarHBondContact O-CA 3.25Å; K405-L417 PolarHBondContact N-O 2.94Å; K405-L417 PolarHBondContact O-N 2.83Å
406T94.2Very high94.8Very high25 Ų2554.2 Ų54.215%0.15328%0.282CS..EExtended strand (participates in β ladder)trans-91.8134.9171-53.60000110.1G377 M415 S416G377-T406 PolarHBondContact O-N 3.18Å; T406-M415 CarbonylContact C-O 3.54Å; T406-M415 WeakPolarHBondContact CA-O 3.46Å; T406-S416 PolarHBondContact OG1-OG 2.7Å
407I94.3Very high95Very high79 Ų7957.7 Ų57.741%0.40530%0.3SS..EExtended strand (participates in β ladder)trans-129.8130.8179.2-51.5172.5000107.4K405 L409 T414 M415 L417K405-I407 HydrophobicContact CG-CD1 4.43Å; K405-I407 HydrophobicContact CG-CG1 4.08Å; I407-L409 PolarHBondContact O-N 3.48Å; I407-T414 WeakPolarHBondContact O-CA 3.39Å; I407-M415 PolarHBondContact N-O 3.47Å; I407-M415 PolarHBondContact O-N 2.87Å; I407-L417 HydrophobicContact CD1-CD1 4.47Å
408D94Very high95Very high122 Ų12255 Ų5565%0.65229%0.288SS*.EExtended strand (participates in β ladder)trans-79.1114.7170.5-56.7-42.7000108.3T414D408-T414 VanDerWaalsContact OD1-CG2 3.3Å; D408-T414 WeakPolarHBondContact OD1-CG2 3.41Å
409L94.8Very high95Very high96 Ų9659.4 Ų59.450%0.50331%0.305SS..EExtended strand (participates in β ladder)trans-78.8-32.6176.5-65179.8000111.3I407 Q413 M415I407-L409 PolarHBondContact O-N 3.48Å; L409-Q413 HydrophobicContact CB-CB 4.07Å; L409-Q413 PolarHBondContact N-O 3.37Å; L409-M415 HydrophobicContact CD1-CB 3.85Å; L409-M415 HydrophobicContact CD1-CE 4.02Å; L409-M415 HydrophobicContact CD2-CB 4.16Å; L409-M415 HydrophobicContact CG-CB 3.88Å
410S95.3Very high95Very high53 Ų5356.7 Ų56.737%0.37129%0.29SS..EExtended strand (participates in β ladder)trans-158.5179.9173.867.20000109S412 Q413S410-S412 PolarHBondContact O-N 2.69Å; S410-S412 VanDerWaalsContact O-N 3.15Å; S410-S412 PolarHBondContact OG-N 2.71Å; S410-Q413 PolarHBondContact N-O 2.81Å; S410-Q413 PolarHBondContact O-N 3.06Å; S410-Q413 VanDerWaalsContact O-O 3.11Å; S410-Q413 WeakPolarHBondContact OG-CB 3.45Å; S410-Q413 PolarHBondContact OG-N 2.97Å
411E92.1Very high95.1Very high213 Ų21360 Ų60100%0.99531%0.307SS*.THydrogen-bonded Turntrans-58.3-26.5175.9-65.4-177.4172.500113.6
412S95.1Very high95.2Very high48 Ų4857 Ų5734%0.33629%0.292SS..THydrogen-bonded Turntrans-112.75.7-177.961.50000113.9S410 S452S410-S412 PolarHBondContact O-N 2.69Å; S410-S412 VanDerWaalsContact O-N 3.15Å; S410-S412 PolarHBondContact OG-N 2.71Å; S412-S452 WeakPolarHBondContact CB-O 3.41Å; S412-S452 PolarHBondContact O-N 3.5Å
413Q97.1Very high95.4Very high55 Ų5563.6 Ų63.626%0.25732%0.317SS..EExtended strand (participates in β ladder)trans-137.5132.2-176.4-62.1-175.239.400112.3L409 S410 H449 Q450 M451L409-Q413 HydrophobicContact CB-CB 4.07Å; L409-Q413 PolarHBondContact N-O 3.37Å; S410-Q413 PolarHBondContact N-O 2.81Å; S410-Q413 PolarHBondContact O-N 3.06Å; S410-Q413 VanDerWaalsContact O-O 3.11Å; S410-Q413 WeakPolarHBondContact OG-CB 3.45Å; S410-Q413 PolarHBondContact OG-N 2.97Å; Q413-H449 PolarHBondContact OE1-NE2 2.63Å; Q413-H449 VanDerWaalsContact OE1-NE2 3.08Å; Q413-Q450 VanDerWaalsContact CA-O 3.31Å; Q413-Q450 WeakPolarHBondContact CA-O 3.26Å; Q413-M451 HydrophobicContact CG-CB 4.41Å; Q413-M451 HydrophobicContact CG-CG 4.09Å
414T96Very high95.6Very high31 Ų3160.4 Ų60.419%0.1930%0.3CS..EExtended strand (participates in β ladder)trans-123.6147.6173.271.60000110.6I407 D408 H449 Q450I407-T414 WeakPolarHBondContact O-CA 3.39Å; D408-T414 VanDerWaalsContact OD1-CG2 3.3Å; D408-T414 WeakPolarHBondContact OD1-CG2 3.41Å; T414-H449 WeakPolarHBondContact O-CA 3.46Å; T414-Q450 PolarHBondContact N-O 3.19Å; T414-Q450 PolarHBondContact O-N 3.21Å
415M96.7Very high95.7Very high35 Ų3562.7 Ų62.717%0.17231%0.314CS..EExtended strand (participates in β ladder)trans-125.6128.8174.1-173.466.776.700108.7T406 I407 L409 L417 L447 K448 H449T406-M415 CarbonylContact C-O 3.54Å; T406-M415 WeakPolarHBondContact CA-O 3.46Å; I407-M415 PolarHBondContact N-O 3.47Å; I407-M415 PolarHBondContact O-N 2.87Å; L409-M415 HydrophobicContact CD1-CB 3.85Å; L409-M415 HydrophobicContact CD1-CE 4.02Å; L409-M415 HydrophobicContact CD2-CB 4.16Å; L409-M415 HydrophobicContact CG-CB 3.88Å; M415-L417 HydrophobicContact CG-CD1 4.15Å; M415-L447 HydrophobicContact CG-CD1 3.85Å; M415-L447 HydrophobicContact SD-CD1 3.41Å; M415-L447 WeakPolarHBondContact SD-CD1 3.4Å; M415-L447 HydrophobicContact SD-CD2 4.17Å; M415-L447 HydrophobicContact SD-CG 3.59Å; M415-L447 VanDerWaalsContact SD-CG 3.59Å; M415-K448 CarbonylContact C-O 3.56Å; M415-K448 WeakPolarHBondContact CA-O 3.4Å; M415-K448 VanDerWaalsContact SD-O 3.36Å; M415-H449 HydrophobicContact CE-CB 3.83Å; M415-H449 HydrophobicContact SD-CB 3.91Å
416S95.3Very high95.7Very high14 Ų1459.7 Ų59.710%0.09830%0.304CS..EExtended strand (participates in β ladder)trans-114.9123.7172.3-57.90000110.2K405 T406 L447 K448K405-S416 VanDerWaalsContact O-CA 3.31Å; K405-S416 WeakPolarHBondContact O-CA 3.25Å; T406-S416 PolarHBondContact OG1-OG 2.7Å; S416-L447 WeakPolarHBondContact O-CA 3.4Å; S416-K448 PolarHBondContact N-O 3.1Å; S416-K448 PolarHBondContact O-N 2.84Å
417L96Very high95.7Very high72 Ų7264 Ų6438%0.37733%0.327SS..EExtended strand (participates in β ladder)trans-94.6135.2167.8-76.384.9000108.9R404 K405 I407 M415 F445 L447R404-L417 CarbonylContact C-O 3.57Å; R404-L417 VanDerWaalsContact CA-O 3.26Å; R404-L417 WeakPolarHBondContact CA-O 3.47Å; K405-L417 PolarHBondContact N-O 2.94Å; K405-L417 PolarHBondContact O-N 2.83Å; I407-L417 HydrophobicContact CD1-CD1 4.47Å; M415-L417 HydrophobicContact CG-CD1 4.15Å; L417-F445 HydrophobicContact CD2-CE2 4.47Å; L417-L447 HydrophobicContact CD1-CD1 4.09Å; L417-L447 HydrophobicContact CG-CD1 3.89Å
418E95.8Very high95.6Very high7 Ų760.3 Ų60.33%0.03331%0.307CS..EExtended strand (participates in β ladder)trans-126.9139.6-179.5-62.8176155.600109.4L403 R404 F444 F445 G446 K448L403-E418 CarbonylContact O-C 3.36Å; L403-E418 VanDerWaalsContact O-CA 3.31Å; L403-E418 WeakPolarHBondContact O-CA 3.4Å; R404-E418 HydrophobicContact CB-CG 4.11Å; R404-E418 WeakPolarHBondContact CD-OE1 3.37Å; R404-E418 HydrophobicContact CG-CG 3.87Å; E418-F444 HydrophobicContact CB-CE2 3.67Å; E418-F444 HydrophobicContact CB-CZ 3.88Å; E418-F445 WeakPolarHBondContact O-CA 3.12Å; E418-G446 PolarHBondContact N-O 3.12Å; E418-G446 PolarHBondContact O-N 3.17Å; E418-K448 WeakPolarHBondContact OE1-CE 3.23Å; E418-K448 IonicContact OE1-NZ 2.64Å; E418-K448 PolarHBondContact OE1-NZ 3.21Å; E418-K448 WeakPolarHBondContact OE2-CE 3.27Å; E418-K448 IonicContact OE2-NZ 3.16Å; E418-K448 PolarHBondContact OE2-NZ 2.92Å
419Y96.1Very high95.5Very high98 Ų9855.3 Ų55.338%0.38428%0.283SS..EExtended strand (participates in β ladder)trans-145.5141.3174.7178.9-106.2000109.5L403 I421 Q443 F444L403-Y419 PolarHBondContact N-O 3.12Å; L403-Y419 PolarHBondContact O-N 2.88Å; Y419-I421 HydrophobicContact CE1-CG2 3.57Å; Y419-I421 VanDerWaalsContact OH-CG2 3.23Å; Y419-I421 WeakPolarHBondContact OH-CG2 3.45Å; Y419-Q443 PolarHBondContact OH-OE1 3.38Å; Y419-F444 WeakPolarHBondContact CA-O 3.19Å; Y419-F444 WeakPolarHBondContact CD2-O 3.32Å
420G96.1Very high95.3Very high0 Ų055.8 Ų55.80%028%0.283CS..EExtended strand (participates in β ladder)trans-151.4157.1173.700000113L401 Q443 F444L401-G420 CarbonylContact O-C 3.52Å; L401-G420 WeakPolarHBondContact O-CA 3.47Å; G420-Q443 CarbonylContact O-C 3.59Å; G420-Q443 VanDerWaalsContact O-CA 3.28Å; G420-Q443 WeakPolarHBondContact O-CA 3.47Å; G420-F444 VanDerWaalsContact CA-CD1 3.42Å; G420-F444 VanDerWaalsContact CA-CE1 3.44Å; G420-F444 VanDerWaalsContact N-CE1 3.25Å; G420-F444 PolarHBondContact N-O 3.31Å; G420-F444 PolarHBondContact O-N 3.33Å
421I97.7Very high95.1Very high74 Ų7460 Ų6038%0.37930%0.295SS..EExtended strand (participates in β ladder)trans-133.2144.5177.762177.1000108.8M400 L401 Y419 S442 Q443M400-I421 WeakPolarHBondContact CA-O 3.35Å; L401-I421 HydrophobicContact CB-CG1 4.14Å; L401-I421 HydrophobicContact CD2-CG1 4.37Å; L401-I421 PolarHBondContact N-O 3.1Å; L401-I421 PolarHBondContact O-N 3.47Å; Y419-I421 HydrophobicContact CE1-CG2 3.57Å; Y419-I421 VanDerWaalsContact OH-CG2 3.23Å; Y419-I421 WeakPolarHBondContact OH-CG2 3.45Å; I421-S442 CarbonylContact C-O 3.59Å; I421-S442 WeakPolarHBondContact CA-O 3.46Å; I421-Q443 HydrophobicContact CG2-CG 4.13Å
422A97.5Very high95.2Very high4 Ų451.1 Ų51.13%0.03326%0.258CS..EExtended strand (participates in β ladder)trans-135.8142172.200000110L360 F364 D399 M400 L424 Y441 S442L360-A422 HydrophobicContact CD1-CB 4.45Å; L360-A422 HydrophobicContact CD2-CB 4.28Å; F364-A422 HydrophobicContact CE1-CB 4.22Å; F364-A422 HydrophobicContact CE2-CB 4.37Å; F364-A422 HydrophobicContact CZ-CB 3.64Å; D399-A422 CarbonylContact O-C 3.56Å; D399-A422 WeakPolarHBondContact O-CA 3.39Å; M400-A422 HydrophobicContact CB-CB 4.01Å; M400-A422 HydrophobicContact CE-CB 4.03Å; M400-A422 HydrophobicContact CG-CB 4.13Å; A422-L424 HydrophobicContact CB-CD1 4.46Å; A422-Y441 CarbonylContact O-C 3.56Å; A422-Y441 VanDerWaalsContact O-CA 3.31Å; A422-Y441 WeakPolarHBondContact O-CA 3.24Å; A422-S442 PolarHBondContact N-O 3.41Å; A422-S442 PolarHBondContact O-N 3.03Å
423R97.6Very high95.2Very high138 Ų13848.9 Ų48.952%0.52124%0.242SC..EExtended strand (participates in β ladder)trans-112.2128.6167.8177.6-176.6178.1179.5-1.6107.4Y398 D399 Y441Y398-R423 CarbonylContact C-O 3.58Å; Y398-R423 WeakPolarHBondContact CA-O 3.41Å; Y398-R423 VanDerWaalsContact CB-O 3.27Å; Y398-R423 WeakPolarHBondContact CB-O 3.28Å; D399-R423 PolarHBondContact N-O 2.77Å; D399-R423 PolarHBondContact O-N 2.8Å; R423-Y441 HydrophobicContact CB-CD1 4.01Å; R423-Y441 HydrophobicContact CB-CE1 3.93Å; R423-Y441 HydrophobicContact CG-CD1 4.13Å; R423-Y441 HydrophobicContact CG-CE1 3.69Å
424L97.4Very high95.1Very high5 Ų547.2 Ų47.23%0.02624%0.235CC..EExtended strand (participates in β ladder)trans-107.7150.9-178-60.289.3000110.4L360 L392 T396 E397 A422 V437 G439 G440 L470L360-L424 HydrophobicContact CD2-CD1 4.04Å; L360-L424 HydrophobicContact CD2-CD2 4.15Å; L392-L424 HydrophobicContact CD1-CD2 3.84Å; T396-L424 HydrophobicContact CG2-CB 4.45Å; T396-L424 HydrophobicContact CG2-CD2 4.22Å; E397-L424 WeakPolarHBondContact O-CA 3.4Å; A422-L424 HydrophobicContact CB-CD1 4.46Å; L424-V437 HydrophobicContact CB-CG1 3.99Å; L424-V437 HydrophobicContact CD2-CG1 4.31Å; L424-G439 WeakPolarHBondContact O-CA 3.5Å; L424-G440 PolarHBondContact N-O 2.98Å; L424-G440 PolarHBondContact O-N 3.24Å; L424-L470 HydrophobicContact CD1-CD2 3.74Å; L424-L470 HydrophobicContact CD2-CD2 4.05Å; L424-L470 HydrophobicContact CG-CD2 4.39Å
425D96.3Very high95.1Very high73 Ų7345.9 Ų45.939%0.3923%0.226SC..EExtended strand (participates in β ladder)trans-144.9137.7178-160.1-7.4000107.4K385 T396 E397K385-D425 IonicContact NZ-OD2 2.63Å; K385-D425 PolarHBondContact NZ-OD2 3.11Å; T396-D425 CarbonylContact C-O 3.52Å; T396-D425 WeakPolarHBondContact CA-O 3.44Å; E397-D425 PolarHBondContact N-O 3.18Å; E397-D425 PolarHBondContact O-N 3.22Å; E397-D425 VanDerWaalsContact O-O 3.13Å
426G95.1Very high95Very high11 Ų1144.2 Ų44.211%0.11322%0.218CC..  trans-169.7167.6-175.500000113.7V437 T438G426-V437 CarbonylContact C-O 3.51Å; G426-V437 WeakPolarHBondContact CA-O 3.46Å; G426-T438 WeakPolarHBondContact O-CA 3.43Å
427D92.9Very high95.2Very high117 Ų11743.6 Ų43.663%0.62621%0.214SC*.  trans-93.41.3-174.5-66-29.9000113.3
428G93.4Very high95.2Very high0 Ų042.4 Ų42.40%021%0.21CC..  trans80-156.4-175.500000113.5N394 V437 S473N394-G428 WeakPolarHBondContact CB-O 3.23Å; G428-V437 PolarHBondContact N-O 3.3Å; G428-V437 VanDerWaalsContact N-O 3.09Å; G428-S473 WeakPolarHBondContact CA-OG 3.44Å
429A92.3Very high95.3Very high18 Ų1842.4 Ų42.415%0.14921%0.212CC..  trans-69.3131-174.500000113.3D434A429-D434 WeakPolarHBondContact CB-O 3.41Å
430Q89Confident95.4Very high106 Ų10638.1 Ų38.150%0.49520%0.197SC..SBendtrans-90.9-13174.4-60.1-60.6-51.400113.3N394N394-Q430 HydrophobicContact CB-CG 3.85Å
431K92.8Very high95.4Very high142 Ų14244.3 Ų44.362%0.61722%0.221SC*.SBendtrans-129.7138.4-177.2-173.5179.8176.3-178.80110.6G433 D434K431-G433 PolarHBondContact O-N 3.06Å; K431-D434 HydrophobicContact CB-CB 4.38Å; K431-D434 WeakPolarHBondContact O-CB 3.31Å; K431-D434 PolarHBondContact O-N 3.01Å; K431-D434 VanDerWaalsContact O-N 3.1Å
432A93.5Very high95.4Very high26 Ų2640.8 Ų40.822%0.21520%0.203CC..THydrogen-bonded Turntrans-56.3133.7173.700000111.6D434 A477A432-D434 VanDerWaalsContact C-N 3.28Å; A432-D434 PolarHBondContact O-N 2.79Å; A432-A477 HydrophobicContact CB-CB 3.82Å
433G94.2Very high95.4Very high0 Ų044.7 Ų44.70%022%0.221CC..THydrogen-bonded Turntrans85-21.7-174.300000115.6Q349 A350 K431 S475Q349-G433 CarbonylContact C-O 3.58Å; Q349-G433 WeakPolarHBondContact CB-O 3.29Å; A350-G433 PolarHBondContact N-O 3.44Å; K431-G433 PolarHBondContact O-N 3.06Å; G433-S475 WeakPolarHBondContact CA-O 2.98Å; G433-S475 PolarHBondContact N-O 3.29Å
434D95.2Very high95.4Very high20 Ų2038.3 Ų38.311%0.10720%0.197CC..  trans-83.5162.5177.5-165.621.1000111.3Q349 T351 T352 N394 A429 K431 A432 R474 S475Q349-D434 VanDerWaalsContact O-OD1 3.08Å; T351-D434 PolarHBondContact N-OD1 2.92Å; T352-D434 WeakPolarHBondContact CB-OD1 3.42Å; T352-D434 WeakPolarHBondContact CB-OD2 3.17Å; T352-D434 PolarHBondContact N-OD1 2.85Å; T352-D434 PolarHBondContact OG1-OD1 2.85Å; T352-D434 PolarHBondContact OG1-OD2 3.04Å; N394-D434 PolarHBondContact ND2-OD2 3Å; A429-D434 WeakPolarHBondContact CB-O 3.41Å; K431-D434 HydrophobicContact CB-CB 4.38Å; K431-D434 WeakPolarHBondContact O-CB 3.31Å; K431-D434 PolarHBondContact O-N 3.01Å; K431-D434 VanDerWaalsContact O-N 3.1Å; A432-D434 VanDerWaalsContact C-N 3.28Å; A432-D434 PolarHBondContact O-N 2.79Å; D434-R474 VanDerWaalsContact O-CA 3.29Å; D434-R474 WeakPolarHBondContact O-CA 3.31Å; D434-R474 WeakPolarHBondContact O-CG 3.26Å; D434-S475 PolarHBondContact O-N 3.16Å; D434-S475 VanDerWaalsContact O-N 3.12Å
435N95.7Very high95.4Very high3 Ų342.5 Ų42.52%0.01622%0.215CC..EExtended strand (participates in β ladder)trans-108.4162.2166.760.814.7000111.2A350 T351 T352 V353 N394 S473 R474A350-N435 VanDerWaalsContact C-CG 3.45Å; A350-N435 VanDerWaalsContact C-ND2 3.29Å; A350-N435 VanDerWaalsContact C-OD1 3.3Å; A350-N435 HydrophobicContact CB-CB 4.07Å; A350-N435 PolarHBondContact O-ND2 3.1Å; T351-N435 PolarHBondContact N-OD1 2.8Å; T352-N435 VanDerWaalsContact CB-O 3.26Å; T352-N435 WeakPolarHBondContact CB-O 3.31Å; T352-N435 PolarHBondContact N-OD1 3.46Å; V353-N435 VanDerWaalsContact CG1-ND2 3.28Å; V353-N435 WeakPolarHBondContact CG1-ND2 3.35Å; V353-N435 PolarHBondContact N-OD1 2.86Å; N394-N435 PolarHBondContact ND2-O 2.94Å; N435-S473 CarbonylContact C-O 3.58Å; N435-S473 WeakPolarHBondContact CA-O 3.41Å; N435-R474 HydrophobicContact CB-CB 4.2Å
436G96.4Very high95.4Very high0 Ų039.1 Ų39.10%020%0.198CC..EExtended strand (participates in β ladder)trans-146.1160.8173.800000110.8S472 S473G436-S472 CarbonylContact O-C 3.59Å; G436-S472 WeakPolarHBondContact O-CA 3.45Å; G436-S472 VanDerWaalsContact O-CB 3.3Å; G436-S472 WeakPolarHBondContact O-CB 3.34Å; G436-S472 PolarHBondContact O-OG 2.76Å; G436-S473 PolarHBondContact N-O 2.79Å; G436-S473 PolarHBondContact O-N 2.83Å
437V97.4Very high95.5Very high1 Ų141.3 Ų41.31%0.00621%0.206CC..EExtended strand (participates in β ladder)trans-72.5133.1175.5176.10000108.5V353 E356 T396 L424 G426 G428 G439 L470 D471V353-V437 HydrophobicContact CG2-CG2 3.96Å; E356-V437 HydrophobicContact CB-CG2 4.5Å; T396-V437 HydrophobicContact CG2-CB 3.75Å; T396-V437 HydrophobicContact CG2-CG1 3.8Å; T396-V437 HydrophobicContact CG2-CG2 4.34Å; L424-V437 HydrophobicContact CB-CG1 3.99Å; L424-V437 HydrophobicContact CD2-CG1 4.31Å; G426-V437 CarbonylContact C-O 3.51Å; G426-V437 WeakPolarHBondContact CA-O 3.46Å; G428-V437 PolarHBondContact N-O 3.3Å; G428-V437 VanDerWaalsContact N-O 3.09Å; V437-G439 WeakPolarHBondContact CG1-O 3.35Å; V437-L470 HydrophobicContact CG2-CD1 4.24Å; V437-D471 WeakPolarHBondContact CA-O 3.46Å
438T97.4Very high95.7Very high48 Ų4838.5 Ų38.529%0.29419%0.188SC..EExtended strand (participates in β ladder)trans-110.1-12169.857.80000112.2G426 D471 S472 S473G426-T438 WeakPolarHBondContact O-CA 3.43Å; T438-D471 PolarHBondContact N-O 2.83Å; T438-D471 VanDerWaalsContact OG1-C 3.23Å; T438-D471 WeakPolarHBondContact OG1-CB 3.49Å; T438-D471 PolarHBondContact OG1-O 3.06Å; T438-S472 PolarHBondContact OG1-N 3.29Å; T438-S473 WeakPolarHBondContact CG2-OG 3.04Å
439G97.4Very high95.9Very high7 Ų740.4 Ų40.47%0.07220%0.197CC..EExtended strand (participates in β ladder)trans170.6-175.7-178.200000112.8L424 V437 D471L424-G439 WeakPolarHBondContact O-CA 3.5Å; V437-G439 WeakPolarHBondContact CG1-O 3.35Å; G439-D471 PolarHBondContact N-O 3.38Å; G439-D471 PolarHBondContact O-N 3.07Å
440G97.6Very high96.2Very high7 Ų742.7 Ų42.77%0.07221%0.205CC..EExtended strand (participates in β ladder)trans121.6-165.4168.100000114.1L424 N469L424-G440 PolarHBondContact N-O 2.98Å; L424-G440 PolarHBondContact O-N 3.24Å; G440-N469 CarbonylContact C-O 3.51Å; G440-N469 WeakPolarHBondContact CA-O 3.5Å
441Y97.6Very high96.6Very high130 Ų13040.5 Ų40.551%0.5120%0.195SC..EExtended strand (participates in β ladder)trans-139.3142.3-170.6-59.3-85.4000111.7A422 R423 N469A422-Y441 CarbonylContact O-C 3.56Å; A422-Y441 VanDerWaalsContact O-CA 3.31Å; A422-Y441 WeakPolarHBondContact O-CA 3.24Å; R423-Y441 HydrophobicContact CB-CD1 4.01Å; R423-Y441 HydrophobicContact CB-CE1 3.93Å; R423-Y441 HydrophobicContact CG-CD1 4.13Å; R423-Y441 HydrophobicContact CG-CE1 3.69Å; Y441-N469 PolarHBondContact N-O 2.88Å; Y441-N469 PolarHBondContact O-N 2.82Å; Y441-N469 VanDerWaalsContact O-O 3.09Å
442S98Very high96.7Very high1 Ų135.6 Ų35.61%0.00718%0.179CC..EExtended strand (participates in β ladder)trans-128.2147.4172.1-63.10000111.1L360 I421 A422 V467 H468L360-S442 WeakPolarHBondContact CD2-OG 3.25Å; I421-S442 CarbonylContact C-O 3.59Å; I421-S442 WeakPolarHBondContact CA-O 3.46Å; A422-S442 PolarHBondContact N-O 3.41Å; A422-S442 PolarHBondContact O-N 3.03Å; S442-V467 CarbonylContact C-O 3.6Å; S442-V467 WeakPolarHBondContact CA-O 3.47Å; S442-H468 WeakPolarHBondContact CB-ND1 3.36Å; S442-H468 PolarHBondContact OG-ND1 2.69Å
443Q97.5Very high96.8Very high86 Ų8638.8 Ų38.840%0.40219%0.188SC..EExtended strand (participates in β ladder)trans-138143.2179.1-57.6178.656.100109.1Y419 G420 I421 D466 V467Y419-Q443 PolarHBondContact OH-OE1 3.38Å; G420-Q443 CarbonylContact O-C 3.59Å; G420-Q443 VanDerWaalsContact O-CA 3.28Å; G420-Q443 WeakPolarHBondContact O-CA 3.47Å; I421-Q443 HydrophobicContact CG2-CG 4.13Å; Q443-D466 CarbonylContact O-C 3.56Å; Q443-D466 WeakPolarHBondContact O-CA 3.31Å; Q443-V467 PolarHBondContact N-O 2.9Å; Q443-V467 PolarHBondContact O-N 2.82Å
444F95.9Very high96.4Very high3 Ų345.7 Ų45.71%0.01323%0.225CC..EExtended strand (participates in β ladder)trans-130.2151.3170.395.4-81.6000112.2F364 A368 A402 E418 Y419 G420 Y465 D466F364-F444 HydrophobicContact CB-CD1 3.55Å; F364-F444 HydrophobicContact CB-CE1 3.7Å; F364-F444 HydrophobicContact CB-CG 4.02Å; F364-F444 HydrophobicContact CB-CZ 4.32Å; F364-F444 AromaticContact CD1-CD1 3.22Å; F364-F444 HydrophobicContact CD1-CD1 3.22Å; F364-F444 AromaticContact CD1-CE1 3.47Å; F364-F444 HydrophobicContact CD1-CE1 3.47Å; F364-F444 VanDerWaalsContact CD1-CE1 3.47Å; F364-F444 HydrophobicContact CD1-CG 4.32Å; F364-F444 HydrophobicContact CD2-CB 4.08Å; F364-F444 AromaticContact CD2-CD1 3.89Å; F364-F444 HydrophobicContact CD2-CD1 3.89Å; F364-F444 HydrophobicContact CD2-CG 4.28Å; F364-F444 AromaticContact CE1-CD1 3.77Å; F364-F444 HydrophobicContact CE1-CD1 3.77Å; F364-F444 HydrophobicContact CE1-CE1 4.25Å; F364-F444 HydrophobicContact CE2-CB 4.41Å; F364-F444 HydrophobicContact CE2-CD1 4.36Å; F364-F444 HydrophobicContact CG-CB 4.3Å; F364-F444 AromaticContact CG-CD1 3.29Å; F364-F444 HydrophobicContact CG-CD1 3.29Å; F364-F444 AromaticContact CG-CE1 3.77Å; F364-F444 HydrophobicContact CG-CE1 3.77Å; F364-F444 AromaticContact CG-CG 3.99Å; F364-F444 HydrophobicContact CG-CG 3.99Å; F364-F444 HydrophobicContact CZ-CD1 4.3Å; A368-F444 HydrophobicContact CB-CZ 4.14Å; A402-F444 HydrophobicContact CB-CE1 4.4Å; E418-F444 HydrophobicContact CB-CE2 3.67Å; E418-F444 HydrophobicContact CB-CZ 3.88Å; Y419-F444 WeakPolarHBondContact CA-O 3.19Å; Y419-F444 WeakPolarHBondContact CD2-O 3.32Å; G420-F444 VanDerWaalsContact CA-CD1 3.42Å; G420-F444 VanDerWaalsContact CA-CE1 3.44Å; G420-F444 VanDerWaalsContact N-CE1 3.25Å; G420-F444 PolarHBondContact N-O 3.31Å; G420-F444 PolarHBondContact O-N 3.33Å; F444-Y465 CarbonylContact C-O 3.44Å; F444-Y465 WeakPolarHBondContact CA-O 3.44Å; F444-D466 WeakPolarHBondContact CB-OD1 3.49Å
445F97.7Very high96Very high94 Ų9451.4 Ų51.441%0.41226%0.256SS..EExtended strand (participates in β ladder)trans-128.4134.7168177-96.3000109.3L417 E418 L447 R464 Y465L417-F445 HydrophobicContact CD2-CE2 4.47Å; E418-F445 WeakPolarHBondContact O-CA 3.12Å; F445-L447 HydrophobicContact CE1-CB 4.39Å; F445-R464 WeakPolarHBondContact O-CA 3.46Å; F445-Y465 PolarHBondContact N-O 2.97Å; F445-Y465 PolarHBondContact O-N 2.96Å
446G96.6Very high95.6Very high2 Ų252.8 Ų52.82%0.02127%0.271CS..EExtended strand (participates in β ladder)trans-131.7144.1179.100000112.3E418 L463E418-G446 PolarHBondContact N-O 3.12Å; E418-G446 PolarHBondContact O-N 3.17Å; G446-L463 CarbonylContact C-O 3.57Å; G446-L463 WeakPolarHBondContact CA-O 3.1Å
447L97.3Very high95.6Very high56 Ų5657 Ų5729%0.29329%0.292SS..EExtended strand (participates in β ladder)trans-132.4112.8173.6-172.173.8000108.8M415 S416 L417 F445 A462 L463M415-L447 HydrophobicContact CG-CD1 3.85Å; M415-L447 HydrophobicContact SD-CD1 3.41Å; M415-L447 WeakPolarHBondContact SD-CD1 3.4Å; M415-L447 HydrophobicContact SD-CD2 4.17Å; M415-L447 HydrophobicContact SD-CG 3.59Å; M415-L447 VanDerWaalsContact SD-CG 3.59Å; S416-L447 WeakPolarHBondContact O-CA 3.4Å; L417-L447 HydrophobicContact CD1-CD1 4.09Å; L417-L447 HydrophobicContact CG-CD1 3.89Å; F445-L447 HydrophobicContact CE1-CB 4.39Å; L447-A462 CarbonylContact O-C 3.38Å; L447-A462 WeakPolarHBondContact O-CA 2.94Å; L447-L463 PolarHBondContact N-O 2.8Å; L447-L463 PolarHBondContact O-N 3.12Å
448K96.9Very high95.5Very high58 Ų5858.5 Ų58.525%0.25230%0.299SS..EExtended strand (participates in β ladder)trans-110.1122.4177-63.7174.4176.5161.10109.7D369 M415 S416 E418 N461 A462D369-K448 IonicContact OD1-NZ 4Å; D369-K448 PolarHBondContact OD1-NZ 3.27Å; D369-K448 IonicContact OD2-NZ 2.89Å; M415-K448 CarbonylContact C-O 3.56Å; M415-K448 WeakPolarHBondContact CA-O 3.4Å; M415-K448 VanDerWaalsContact SD-O 3.36Å; S416-K448 PolarHBondContact N-O 3.1Å; S416-K448 PolarHBondContact O-N 2.84Å; E418-K448 WeakPolarHBondContact OE1-CE 3.23Å; E418-K448 IonicContact OE1-NZ 2.64Å; E418-K448 PolarHBondContact OE1-NZ 3.21Å; E418-K448 WeakPolarHBondContact OE2-CE 3.27Å; E418-K448 IonicContact OE2-NZ 3.16Å; E418-K448 PolarHBondContact OE2-NZ 2.92Å; K448-N461 CarbonylContact C-O 3.52Å; K448-N461 WeakPolarHBondContact CA-O 3.15Å; K448-A462 HydrophobicContact CG-CB 4.02Å
449H98Very high95.6Very high40 Ų4061.6 Ų61.619%0.18531%0.306CS..EExtended strand (participates in β ladder)trans-111.4125.6173175.6-118.3000109.2Q413 T414 M415 N460 N461Q413-H449 PolarHBondContact OE1-NE2 2.63Å; Q413-H449 VanDerWaalsContact OE1-NE2 3.08Å; T414-H449 WeakPolarHBondContact O-CA 3.46Å; M415-H449 HydrophobicContact CE-CB 3.83Å; M415-H449 HydrophobicContact SD-CB 3.91Å; H449-N460 WeakPolarHBondContact O-CA 3.43Å; H449-N461 PolarHBondContact N-O 3.15Å; H449-N461 PolarHBondContact O-N 2.82Å
450Q97.6Very high95.6Very high67 Ų6763 Ų6331%0.31331%0.311SS..EExtended strand (participates in β ladder)trans-117.7126.8173.7173.1-179.7-12.700108.7Q413 T414 N458 N460Q413-Q450 VanDerWaalsContact CA-O 3.31Å; Q413-Q450 WeakPolarHBondContact CA-O 3.26Å; T414-Q450 PolarHBondContact N-O 3.19Å; T414-Q450 PolarHBondContact O-N 3.21Å; Q450-N458 HydrophobicContact CG-CB 4.47Å; Q450-N458 PolarHBondContact NE2-ND2 2.87Å; Q450-N460 WeakPolarHBondContact CG-OD1 3.21Å
451M97.7Very high95.6Very high59 Ų5964.3 Ų64.329%0.29132%0.317SS..EExtended strand (participates in β ladder)trans-112115.9170.9-174.6169.6-179.400109.2Q413 F453 N458 W459Q413-M451 HydrophobicContact CG-CB 4.41Å; Q413-M451 HydrophobicContact CG-CG 4.09Å; M451-F453 HydrophobicContact CB-CE2 4.35Å; M451-F453 HydrophobicContact CE-CE1 3.8Å; M451-F453 HydrophobicContact CE-CZ 3.95Å; M451-F453 HydrophobicContact CG-CE1 4.45Å; M451-F453 HydrophobicContact CG-CE2 4.02Å; M451-F453 HydrophobicContact CG-CZ 3.88Å; M451-F453 HydrophobicContact SD-CE1 4.28Å; M451-F453 HydrophobicContact SD-CE2 4.48Å; M451-F453 HydrophobicContact SD-CZ 3.79Å; M451-N458 CarbonylContact O-C 3.47Å; M451-N458 WeakPolarHBondContact O-CA 3.28Å; M451-W459 PolarHBondContact N-O 3.21Å; M451-W459 PolarHBondContact O-N 3.27Å
452S95.7Very high95.6Very high40 Ų4059.1 Ų59.128%0.2830%0.301SS..EExtended strand (participates in β ladder)trans-89138.6176.4-54.10000109.8S412 N458S412-S452 WeakPolarHBondContact CB-O 3.41Å; S412-S452 PolarHBondContact O-N 3.5Å; S452-N458 WeakPolarHBondContact CA-OD1 3.32Å; S452-N458 WeakPolarHBondContact CB-OD1 3.32Å; S452-N458 PolarHBondContact OG-OD1 3.37Å
453F95.1Very high95.6Very high93 Ų9362.7 Ų62.741%0.40832%0.32SS..EExtended strand (participates in β ladder)trans-116.5160.6174.7-60.6-90.7000109.9M451 M457 W459M451-F453 HydrophobicContact CB-CE2 4.35Å; M451-F453 HydrophobicContact CE-CE1 3.8Å; M451-F453 HydrophobicContact CE-CZ 3.95Å; M451-F453 HydrophobicContact CG-CE1 4.45Å; M451-F453 HydrophobicContact CG-CE2 4.02Å; M451-F453 HydrophobicContact CG-CZ 3.88Å; M451-F453 HydrophobicContact SD-CE1 4.28Å; M451-F453 HydrophobicContact SD-CE2 4.48Å; M451-F453 HydrophobicContact SD-CZ 3.79Å; F453-M457 HydrophobicContact CB-CB 4.1Å; F453-M457 PolarHBondContact N-O 3.46Å; F453-W459 HydrophobicContact CE2-CB 3.7Å; F453-W459 HydrophobicContact CZ-CB 4.44Å
454D85.9Confident95.6Very high144 Ų14459.3 Ų59.377%0.7730%0.303SS*.THydrogen-bonded Turntrans-56.2147.7170.6-60.2-33.1000110.5
455N87.1Confident95.7Very high140 Ų14063.3 Ų63.375%0.74932%0.319SS*.THydrogen-bonded Turntrans75.621.4-175.8-42.5-57000116.4M457N455-M457 VanDerWaalsContact C-N 3.31Å; N455-M457 PolarHBondContact O-N 3.11Å
456G86.5Confident95.7Very high33 Ų3358.9 Ų58.934%0.3430%0.299SS..THydrogen-bonded Turntrans74.719.1172.400000114.3K502 T503G456-K502 WeakPolarHBondContact O-CA 3.17Å; G456-T503 PolarHBondContact O-N 2.89Å
457M96Very high95.8Very high89 Ų8960.1 Ų60.144%0.43831%0.306SS..EExtended strand (participates in β ladder)trans-86138.7171.8-94.6161.952.800110.2F453 N455 A501 K502F453-M457 HydrophobicContact CB-CB 4.1Å; F453-M457 PolarHBondContact N-O 3.46Å; N455-M457 VanDerWaalsContact C-N 3.31Å; N455-M457 PolarHBondContact O-N 3.11Å; M457-A501 CarbonylContact C-O 3.52Å; M457-A501 WeakPolarHBondContact CA-O 3.38Å; M457-K502 HydrophobicContact CG-CB 4.07Å; M457-K502 HydrophobicContact CG-CD 4.01Å; M457-K502 HydrophobicContact CG-CG 4.07Å; M457-K502 HydrophobicContact SD-CD 4.45Å
458N97Very high95.8Very high31 Ų3157.5 Ų57.517%0.16629%0.293CS..EExtended strand (participates in β ladder)trans-127.1144.4173.3-63.3-32.7000109.6Q450 M451 S452 G500 A501Q450-N458 HydrophobicContact CG-CB 4.47Å; Q450-N458 PolarHBondContact NE2-ND2 2.87Å; M451-N458 CarbonylContact O-C 3.47Å; M451-N458 WeakPolarHBondContact O-CA 3.28Å; S452-N458 WeakPolarHBondContact CA-OD1 3.32Å; S452-N458 WeakPolarHBondContact CB-OD1 3.32Å; S452-N458 PolarHBondContact OG-OD1 3.37Å; N458-G500 WeakPolarHBondContact O-CA 3.33Å; N458-A501 PolarHBondContact N-O 3.14Å; N458-A501 PolarHBondContact O-N 2.83Å
459W98Very high95.9Very high114 Ų11457.8 Ų57.843%0.43230%0.297SS..EExtended strand (participates in β ladder)trans-112.8118.3165.6-173.5-91.4000108.5M451 F453 N461 S498 E499M451-W459 PolarHBondContact N-O 3.21Å; M451-W459 PolarHBondContact O-N 3.27Å; F453-W459 HydrophobicContact CE2-CB 3.7Å; F453-W459 HydrophobicContact CZ-CB 4.44Å; W459-N461 PolarHBondContact NE1-ND2 2.78Å; W459-N461 PolarHBondContact NE1-OD1 2.83Å; W459-S498 WeakPolarHBondContact CZ2-OG 3.31Å; W459-S498 PolarHBondContact NE1-OG 3.5Å; W459-E499 WeakPolarHBondContact CA-O 3.34Å
460N97.5Very high95.9Very high35 Ų3556.1 Ų56.119%0.18729%0.289CS..EExtended strand (participates in β ladder)trans-109.9131.3-176.7-50.5-38.6000109.1H449 Q450 S498 E499H449-N460 WeakPolarHBondContact O-CA 3.43Å; Q450-N460 WeakPolarHBondContact CG-OD1 3.21Å; N460-S498 WeakPolarHBondContact O-CA 3.44Å; N460-E499 HydrophobicContact CB-CG 3.72Å; N460-E499 PolarHBondContact N-O 2.79Å; N460-E499 PolarHBondContact ND2-OE1 2.86Å; N460-E499 PolarHBondContact O-N 2.79Å
461N98.2Very high95.9Very high36 Ų3656 Ų5619%0.19329%0.291CS..EExtended strand (participates in β ladder)trans-122.3136.7169.6-53.6-74.2000108.8K448 H449 W459 F496 R497 S498K448-N461 CarbonylContact C-O 3.52Å; K448-N461 WeakPolarHBondContact CA-O 3.15Å; H449-N461 PolarHBondContact N-O 3.15Å; H449-N461 PolarHBondContact O-N 2.82Å; W459-N461 PolarHBondContact NE1-ND2 2.78Å; W459-N461 PolarHBondContact NE1-OD1 2.83Å; N461-F496 HydrophobicContact CB-CE2 4.42Å; N461-R497 CarbonylContact C-O 3.57Å; N461-R497 VanDerWaalsContact CA-O 3.32Å; N461-R497 WeakPolarHBondContact CA-O 3.41Å; N461-S498 PolarHBondContact OD1-OG 2.79Å
462A97.6Very high95.9Very high20 Ų2053.2 Ų53.217%0.16528%0.277CS..EExtended strand (participates in β ladder)trans-131.4130.6173.200000109.7L447 K448 F496 R497L447-A462 CarbonylContact O-C 3.38Å; L447-A462 WeakPolarHBondContact O-CA 2.94Å; K448-A462 HydrophobicContact CG-CB 4.02Å; A462-F496 CarbonylContact O-C 3.55Å; A462-F496 WeakPolarHBondContact O-CA 3.27Å; A462-R497 HydrophobicContact CB-CB 4.3Å; A462-R497 PolarHBondContact N-O 3.36Å; A462-R497 PolarHBondContact O-N 3.35Å
463L98.1Very high96Very high77 Ų7751.8 Ų51.840%0.40327%0.267SS..EExtended strand (participates in β ladder)trans-113.9131.3168.7-178.368.4000108G446 L447 L494 E495 F496G446-L463 CarbonylContact C-O 3.57Å; G446-L463 WeakPolarHBondContact CA-O 3.1Å; L447-L463 PolarHBondContact N-O 2.8Å; L447-L463 PolarHBondContact O-N 3.12Å; L463-L494 HydrophobicContact CD1-CD1 4.08Å; L463-E495 CarbonylContact C-O 3.48Å; L463-E495 WeakPolarHBondContact CA-O 3.43Å; L463-F496 HydrophobicContact CD1-CB 4.34Å; L463-F496 HydrophobicContact CD1-CD2 4.37Å
464R96.9Very high96.1Very high14 Ų1447.4 Ų47.45%0.05325%0.248CC..EExtended strand (participates in β ladder)trans-133.3141.8-179.5174.3179.2-176.7116.59.1110.5S361 F364 S365 F445 D466 L494 E495S361-R464 PolarHBondContact O-NH1 3.36Å; S361-R464 PolarHBondContact O-NH2 2.93Å; F364-R464 VanDerWaalsContact CB-NH2 3.29Å; S365-R464 PolarHBondContact OG-NH1 2.88Å; F445-R464 WeakPolarHBondContact O-CA 3.46Å; R464-D466 WeakPolarHBondContact CG-OD2 3.25Å; R464-D466 IonicContact CZ-OD1 2.78Å; R464-D466 IonicContact CZ-OD2 2.72Å; R464-D466 IonicContact NE-OD1 3.84Å; R464-D466 PolarHBondContact NE-OD1 2.84Å; R464-D466 IonicContact NE-OD2 2.81Å; R464-D466 PolarHBondContact NE-OD2 2.85Å; R464-D466 IonicContact NH2-OD1 2.84Å; R464-D466 PolarHBondContact NH2-OD1 3.45Å; R464-D466 IonicContact NH2-OD2 3.85Å; R464-L494 WeakPolarHBondContact O-CA 3.29Å; R464-L494 WeakPolarHBondContact O-CD1 3.47Å; R464-E495 HydrophobicContact CB-CB 4.23Å; R464-E495 PolarHBondContact N-O 2.72Å; R464-E495 PolarHBondContact O-N 2.81Å
465Y98.2Very high96.6Very high88 Ų8841.6 Ų41.635%0.34522%0.219SC..EExtended strand (participates in β ladder)trans-138124.5174.6-175.8-110.8000110.9F444 F445 V467 Q492 Y493 L494F444-Y465 CarbonylContact C-O 3.44Å; F444-Y465 WeakPolarHBondContact CA-O 3.44Å; F445-Y465 PolarHBondContact N-O 2.97Å; F445-Y465 PolarHBondContact O-N 2.96Å; Y465-V467 HydrophobicContact CD1-CG2 4.17Å; Y465-V467 HydrophobicContact CE1-CG2 3.38Å; Y465-Q492 HydrophobicContact CE2-CB 4.37Å; Y465-Q492 PolarHBondContact OH-OE1 3.01Å; Y465-Y493 CarbonylContact C-O 3.5Å; Y465-Y493 VanDerWaalsContact CA-O 3.28Å; Y465-Y493 WeakPolarHBondContact CA-O 3.37Å; Y465-Y493 WeakPolarHBondContact CD2-O 3.18Å; Y465-L494 HydrophobicContact CD2-CB 4.38Å; Y465-L494 HydrophobicContact CD2-CD1 3.98Å
466D97.9Very high97Very high0 Ų035 Ų350%018%0.183CC..EExtended strand (participates in β ladder)trans-116146.4176.4-56.1-91.8000111.4Q443 F444 R464 H468 Q492 Y493Q443-D466 CarbonylContact O-C 3.56Å; Q443-D466 WeakPolarHBondContact O-CA 3.31Å; F444-D466 WeakPolarHBondContact CB-OD1 3.49Å; R464-D466 WeakPolarHBondContact CG-OD2 3.25Å; R464-D466 IonicContact CZ-OD1 2.78Å; R464-D466 IonicContact CZ-OD2 2.72Å; R464-D466 IonicContact NE-OD1 3.84Å; R464-D466 PolarHBondContact NE-OD1 2.84Å; R464-D466 IonicContact NE-OD2 2.81Å; R464-D466 PolarHBondContact NE-OD2 2.85Å; R464-D466 IonicContact NH2-OD1 2.84Å; R464-D466 PolarHBondContact NH2-OD1 3.45Å; R464-D466 IonicContact NH2-OD2 3.85Å; D466-H468 WeakPolarHBondContact CB-NE2 3.41Å; D466-Q492 VanDerWaalsContact O-CA 3.31Å; D466-Q492 WeakPolarHBondContact O-CA 3.27Å; D466-Y493 PolarHBondContact N-O 2.87Å; D466-Y493 PolarHBondContact O-N 3.19Å; D466-Y493 VanDerWaalsContact OD2-CD1 3.28Å; D466-Y493 WeakPolarHBondContact OD2-CD1 3.39Å
467V98.2Very high97.4Very high28 Ų2835.3 Ų35.317%0.1718%0.183CC..EExtended strand (participates in β ladder)trans-130.4121.3169.4-175.50000108.7S442 Q443 Y465 Q492S442-V467 CarbonylContact C-O 3.6Å; S442-V467 WeakPolarHBondContact CA-O 3.47Å; Q443-V467 PolarHBondContact N-O 2.9Å; Q443-V467 PolarHBondContact O-N 2.82Å; Y465-V467 HydrophobicContact CD1-CG2 4.17Å; Y465-V467 HydrophobicContact CE1-CG2 3.38Å; V467-Q492 HydrophobicContact CG2-CG 4.43Å
468H98.1Very high97.2Very high1 Ų131.6 Ų31.61%0.00516%0.164CC..EExtended strand (participates in β ladder)trans-112124.9175.3-51.1-81.6000108.6A357 S361 S442 D466 L470 K490 Q491A357-H468 HydrophobicContact CB-CB 4.19Å; A357-H468 PolarHBondContact O-CE1 2.93Å; A357-H468 VanDerWaalsContact O-CE1 3.23Å; A357-H468 PolarHBondContact O-NE2 2.96Å; S361-H468 PolarHBondContact OG-NE2 3.05Å; S361-H468 VanDerWaalsContact OG-NE2 3.17Å; S442-H468 WeakPolarHBondContact CB-ND1 3.36Å; S442-H468 PolarHBondContact OG-ND1 2.69Å; D466-H468 WeakPolarHBondContact CB-NE2 3.41Å; H468-L470 HydrophobicContact CB-CD1 4.32Å; H468-L470 HydrophobicContact CB-CG 4.18Å; H468-K490 CarbonylContact O-C 3.53Å; H468-K490 VanDerWaalsContact O-CA 3.29Å; H468-K490 WeakPolarHBondContact O-CA 3.17Å; H468-Q491 HydrophobicContact CB-CB 4.24Å; H468-Q491 PolarHBondContact N-O 3.25Å; H468-Q491 PolarHBondContact O-N 2.82Å
469N97.9Very high96.7Very high65 Ų6532.5 Ų32.535%0.34818%0.181SC..EExtended strand (participates in β ladder)trans-120102.4166.9-54.9-76.7000106.4G440 Y441 V489G440-N469 CarbonylContact C-O 3.51Å; G440-N469 WeakPolarHBondContact CA-O 3.5Å; Y441-N469 PolarHBondContact N-O 2.88Å; Y441-N469 PolarHBondContact O-N 2.82Å; Y441-N469 VanDerWaalsContact O-O 3.09Å; N469-V489 WeakPolarHBondContact CA-O 3.21Å
470L98Very high95.9Very high4 Ų435.5 Ų35.52%0.02121%0.205CC..EExtended strand (participates in β ladder)trans-116.8134.8-170.5-55.6176.9000109.5V353 A357 L424 V437 H468 V489V353-L470 HydrophobicContact CG2-CB 4.07Å; V353-L470 HydrophobicContact CG2-CD1 3.94Å; A357-L470 HydrophobicContact CB-CD1 4.13Å; L424-L470 HydrophobicContact CD1-CD2 3.74Å; L424-L470 HydrophobicContact CD2-CD2 4.05Å; L424-L470 HydrophobicContact CG-CD2 4.39Å; V437-L470 HydrophobicContact CG2-CD1 4.24Å; H468-L470 HydrophobicContact CB-CD1 4.32Å; H468-L470 HydrophobicContact CB-CG 4.18Å; L470-V489 HydrophobicContact CB-CG2 3.87Å; L470-V489 PolarHBondContact N-O 2.78Å; L470-V489 WeakPolarHBondContact O-CG2 3.39Å; L470-V489 PolarHBondContact O-N 2.86Å
471D97.9Very high95.6Very high65 Ų6534.6 Ų34.635%0.34820%0.201SC..EExtended strand (participates in β ladder)trans-83.9139.8166.8-49.1-40.6000107V437 T438 G439V437-D471 WeakPolarHBondContact CA-O 3.46Å; T438-D471 PolarHBondContact N-O 2.83Å; T438-D471 VanDerWaalsContact OG1-C 3.23Å; T438-D471 WeakPolarHBondContact OG1-CB 3.49Å; T438-D471 PolarHBondContact OG1-O 3.06Å; G439-D471 PolarHBondContact N-O 3.38Å; G439-D471 PolarHBondContact O-N 3.07Å
472S97.6Very high95.4Very high0 Ų038.9 Ų38.90%022%0.224CC..EExtended strand (participates in β ladder)trans-146.1152.1-173.8-173.80000112.3G436 T438 D486 T487G436-S472 CarbonylContact O-C 3.59Å; G436-S472 WeakPolarHBondContact O-CA 3.45Å; G436-S472 VanDerWaalsContact O-CB 3.3Å; G436-S472 WeakPolarHBondContact O-CB 3.34Å; G436-S472 PolarHBondContact O-OG 2.76Å; T438-S472 PolarHBondContact OG1-N 3.29Å; S472-D486 CarbonylContact O-C 3.59Å; S472-D486 WeakPolarHBondContact O-CA 3.39Å; S472-T487 PolarHBondContact N-O 2.78Å; S472-T487 PolarHBondContact O-N 3.11Å; S472-T487 VanDerWaalsContact O-O 3.08Å
473S97.3Very high95.4Very high10 Ų1040.3 Ų40.37%0.0723%0.226CC..EExtended strand (participates in β ladder)trans-129.4139.817068.20000111.3G428 N435 G436 T438 A485 D486G428-S473 WeakPolarHBondContact CA-OG 3.44Å; N435-S473 CarbonylContact C-O 3.58Å; N435-S473 WeakPolarHBondContact CA-O 3.41Å; G436-S473 PolarHBondContact N-O 2.79Å; G436-S473 PolarHBondContact O-N 2.83Å; T438-S473 WeakPolarHBondContact CG2-OG 3.04Å; S473-A485 CarbonylContact C-O 3.51Å; S473-A485 VanDerWaalsContact CA-O 3.29Å; S473-A485 WeakPolarHBondContact CA-O 3.36Å; S473-D486 WeakPolarHBondContact CB-OD1 3.44Å
474R97.4Very high95.3Very high1 Ų139.9 Ų39.90%0.00423%0.227CC..EExtended strand (participates in β ladder)trans-103.9128.4173.4179.2171.364.290.65110Q344 A350 D434 N435 I476 T484 A485 E530 F536Q344-R474 PolarHBondContact O-NH1 3.14Å; A350-R474 HydrophobicContact CB-CG 4.41Å; D434-R474 VanDerWaalsContact O-CA 3.29Å; D434-R474 WeakPolarHBondContact O-CA 3.31Å; D434-R474 WeakPolarHBondContact O-CG 3.26Å; N435-R474 HydrophobicContact CB-CB 4.2Å; R474-I476 VanDerWaalsContact NH1-CD1 3.27Å; R474-T484 WeakPolarHBondContact O-CA 3.43Å; R474-A485 HydrophobicContact CB-CB 4.36Å; R474-A485 PolarHBondContact N-O 2.83Å; R474-A485 PolarHBondContact O-N 3.05Å; R474-E530 IonicContact CZ-OE1 3.81Å; R474-E530 IonicContact CZ-OE2 2.66Å; R474-E530 IonicContact NE-OE1 3.31Å; R474-E530 PolarHBondContact NE-OE1 2.85Å; R474-E530 IonicContact NE-OE2 2.84Å; R474-E530 PolarHBondContact NE-OE2 3.48Å; R474-E530 IonicContact NH2-OE1 2.85Å; R474-E530 IonicContact NH2-OE2 3.63Å; R474-E530 PolarHBondContact NH2-OE2 2.83Å; R474-F536 PolarHBondContact NH2-O 2.85Å
475S96.8Very high95.4Very high23 Ų2339.2 Ų39.216%0.16123%0.225CC..EExtended strand (participates in β ladder)trans-87.9141.1174.9179.30000110.3G433 D434G433-S475 WeakPolarHBondContact CA-O 2.98Å; G433-S475 PolarHBondContact N-O 3.29Å; D434-S475 PolarHBondContact O-N 3.16Å; D434-S475 VanDerWaalsContact O-N 3.12Å
476I96.9Very high95.3Very high0 Ų037 Ų370%022%0.219CC..EExtended strand (participates in β ladder)trans-133.6111.2176.9-49.1172.5000107.4Q344 V345 R474 F478 N482 K483 F536Q344-I476 HydrophobicContact CB-CG2 4.46Å; V345-I476 HydrophobicContact CG2-CG2 4.4Å; R474-I476 VanDerWaalsContact NH1-CD1 3.27Å; I476-F478 HydrophobicContact CG2-CD1 3.97Å; I476-F478 HydrophobicContact CG2-CE1 3.55Å; I476-N482 CarbonylContact O-C 3.54Å; I476-N482 WeakPolarHBondContact O-CA 3.32Å; I476-K483 HydrophobicContact CB-CB 4.19Å; I476-K483 HydrophobicContact CD1-CB 4.37Å; I476-K483 PolarHBondContact N-O 3.21Å; I476-K483 PolarHBondContact O-N 3.47Å; I476-F536 HydrophobicContact CD1-CB 3.6Å; I476-F536 HydrophobicContact CD1-CD1 4.37Å; I476-F536 HydrophobicContact CD1-CG 4.25Å; I476-F536 HydrophobicContact CG2-CD1 4.38Å
477A94.4Very high95.3Very high40 Ų4037.2 Ų37.233%0.33122%0.22SC..EExtended strand (participates in β ladder)trans-141.9111.7-178.900000111.9Q344 A432 T481Q344-A477 PolarHBondContact NE2-O 2.87Å; Q344-A477 PolarHBondContact OE1-O 2.92Å; Q344-A477 VanDerWaalsContact OE1-O 3.09Å; A432-A477 HydrophobicContact CB-CB 3.82Å; A477-T481 VanDerWaalsContact CA-O 3.28Å; A477-T481 WeakPolarHBondContact CA-O 3.03Å
478F92.2Very high95.3Very high12 Ų1240 Ų405%0.05323%0.234CC..EExtended strand (participates in β ladder)trans-157.9145.5173.559.3-93000109.6S329 L330 V332 A341 V345 I476 N480 T481 F536S329-F478 WeakPolarHBondContact O-CE2 3.19Å; L330-F478 HydrophobicContact CD2-CE2 4.04Å; L330-F478 HydrophobicContact CD2-CZ 4.08Å; V332-F478 HydrophobicContact CG1-CD2 4.16Å; A341-F478 HydrophobicContact CB-CB 4.16Å; A341-F478 HydrophobicContact CB-CD1 3.76Å; A341-F478 HydrophobicContact CB-CD2 3.47Å; A341-F478 VanDerWaalsContact CB-CD2 3.47Å; A341-F478 HydrophobicContact CB-CE1 3.94Å; A341-F478 HydrophobicContact CB-CE2 3.67Å; A341-F478 HydrophobicContact CB-CG 3.52Å; A341-F478 HydrophobicContact CB-CZ 3.89Å; V345-F478 HydrophobicContact CG2-CE1 3.67Å; V345-F478 HydrophobicContact CG2-CZ 3.99Å; I476-F478 HydrophobicContact CG2-CD1 3.97Å; I476-F478 HydrophobicContact CG2-CE1 3.55Å; F478-N480 PolarHBondContact O-N 3.17Å; F478-T481 HydrophobicContact CE1-CG2 4.36Å; F478-T481 HydrophobicContact CZ-CG2 4.32Å; F478-T481 PolarHBondContact N-O 2.57Å; F478-T481 WeakPolarHBondContact O-CA 3.48Å; F478-T481 VanDerWaalsContact O-CB 3.23Å; F478-T481 WeakPolarHBondContact O-CB 3.47Å; F478-T481 PolarHBondContact O-N 2.85Å; F478-T481 PolarHBondContact O-OG1 3.26Å; F478-F536 HydrophobicContact CE1-CE1 4.43Å; F478-F536 HydrophobicContact CZ-CE1 4.02Å
479G84.8Confident95.3Very high49 Ų4940.3 Ų40.351%0.50524%0.236SC..THydrogen-bonded Turntrans50.3-123.8-171.900000111.9E337E337-G479 WeakPolarHBondContact OE1-CA 3.37Å; E337-G479 PolarHBondContact OE1-N 3.16Å
480N81.8Confident95.3Very high178 Ų17841.6 Ų41.695%0.95224%0.238SC*.THydrogen-bonded Turntrans-946.7176-63.4-38.9000113.6F478F478-N480 PolarHBondContact O-N 3.17Å
481T91.2Very high95.2Very high16 Ų1641.5 Ų41.510%0.09824%0.238CC..EExtended strand (participates in β ladder)trans-88.6130.5-179-52.80000109.7S329 A477 F478 K483 F536S329-T481 WeakPolarHBondContact CB-OG1 3.33Å; A477-T481 VanDerWaalsContact CA-O 3.28Å; A477-T481 WeakPolarHBondContact CA-O 3.03Å; F478-T481 HydrophobicContact CE1-CG2 4.36Å; F478-T481 HydrophobicContact CZ-CG2 4.32Å; F478-T481 PolarHBondContact N-O 2.57Å; F478-T481 WeakPolarHBondContact O-CA 3.48Å; F478-T481 VanDerWaalsContact O-CB 3.23Å; F478-T481 WeakPolarHBondContact O-CB 3.47Å; F478-T481 PolarHBondContact O-N 2.85Å; F478-T481 PolarHBondContact O-OG1 3.26Å; T481-K483 HydrophobicContact CG2-CG 3.96Å; T481-F536 HydrophobicContact CG2-CE1 3.95Å; T481-F536 HydrophobicContact CG2-CE2 4.27Å; T481-F536 HydrophobicContact CG2-CZ 3.67Å
482N94.5Very high95.2Very high126 Ų12640.8 Ų40.867%0.67423%0.233SC*.EExtended strand (participates in β ladder)trans-142.8109.1170.3-171.8-0.3000108.6I476I476-N482 CarbonylContact O-C 3.54Å; I476-N482 WeakPolarHBondContact O-CA 3.32Å
483K96.5Very high95.2Very high50 Ų5041.2 Ų41.222%0.21723%0.234CC..EExtended strand (participates in β ladder)trans-136.2151.4-176.1-57.5-72.5176.7168.90110.9E325 I476 T481 A533 F536E325-K483 WeakPolarHBondContact OE1-CE 3.29Å; E325-K483 IonicContact OE1-NZ 3.62Å; E325-K483 PolarHBondContact OE1-NZ 3.24Å; E325-K483 WeakPolarHBondContact OE2-CE 3.43Å; E325-K483 IonicContact OE2-NZ 2.83Å; E325-K483 PolarHBondContact OE2-NZ 3.38Å; I476-K483 HydrophobicContact CB-CB 4.19Å; I476-K483 HydrophobicContact CD1-CB 4.37Å; I476-K483 PolarHBondContact N-O 3.21Å; I476-K483 PolarHBondContact O-N 3.47Å; T481-K483 HydrophobicContact CG2-CG 3.96Å; K483-A533 HydrophobicContact CB-CB 4.22Å; K483-F536 HydrophobicContact CD-CD2 4.42Å; K483-F536 HydrophobicContact CG-CD2 3.93Å; K483-F536 HydrophobicContact CG-CE2 4.12Å; K483-F536 HydrophobicContact CG-CG 4.44Å
484T96.8Very high95.3Very high68 Ų6844.1 Ų44.142%0.41725%0.249SC..EExtended strand (participates in β ladder)trans-122.6123.4170.8-56.50000108.5R474 N532R474-T484 WeakPolarHBondContact O-CA 3.43Å; T484-N532 CarbonylContact O-C 3.31Å
485A98.2Very high95.3Very high0 Ų045.5 Ų45.50%026%0.255CS..EExtended strand (participates in β ladder)trans-107.6112.3179.500000109.6S473 R474 E530 R531 A533S473-A485 CarbonylContact C-O 3.51Å; S473-A485 VanDerWaalsContact CA-O 3.29Å; S473-A485 WeakPolarHBondContact CA-O 3.36Å; R474-A485 HydrophobicContact CB-CB 4.36Å; R474-A485 PolarHBondContact N-O 2.83Å; R474-A485 PolarHBondContact O-N 3.05Å; A485-E530 HydrophobicContact CB-CB 4.07Å; A485-E530 HydrophobicContact CB-CG 4.22Å; A485-E530 WeakPolarHBondContact CB-OE2 3.33Å; A485-R531 CarbonylContact C-O 3.48Å; A485-R531 WeakPolarHBondContact CA-O 3.44Å; A485-A533 HydrophobicContact CB-CB 3.53Å
486D98.1Very high95.4Very high41 Ų4148.3 Ų48.322%0.21927%0.265CS..EExtended strand (participates in β ladder)trans-91.1147-177.5-54.5-47.1000110.9S472 S473 E530 R531 N532S472-D486 CarbonylContact O-C 3.59Å; S472-D486 WeakPolarHBondContact O-CA 3.39Å; S473-D486 WeakPolarHBondContact CB-OD1 3.44Å; D486-E530 CarbonylContact O-C 3.59Å; D486-E530 VanDerWaalsContact O-CA 3.24Å; D486-E530 WeakPolarHBondContact O-CA 3.29Å; D486-R531 HydrophobicContact CB-CG 4.24Å; D486-R531 PolarHBondContact N-O 3.22Å; D486-R531 WeakPolarHBondContact O-CG 3.22Å; D486-R531 PolarHBondContact O-N 2.88Å; D486-N532 PolarHBondContact OD2-ND2 3.25Å
487T97.9Very high95.4Very high5 Ų550.6 Ų50.63%0.03127%0.273CS..EExtended strand (participates in β ladder)trans-155.1160.3179.2-172.60000111.8S472 V489 Y528 E530S472-T487 PolarHBondContact N-O 2.78Å; S472-T487 PolarHBondContact O-N 3.11Å; S472-T487 VanDerWaalsContact O-O 3.08Å; T487-V489 HydrophobicContact CG2-CG1 3.9Å; T487-Y528 HydrophobicContact CG2-CD2 4.2Å; T487-Y528 WeakPolarHBondContact OG1-CB 3.4Å; T487-Y528 WeakPolarHBondContact OG1-CD2 3.05Å; T487-E530 HydrophobicContact CG2-CG 4.34Å
488D97.4Very high95.6Very high86 Ų8649.3 Ų49.346%0.4626%0.261SS..EExtended strand (participates in β ladder)trans-109.8127.4168-44-57.8000107.6R531D488-R531 IonicContact OD1-NH2 3.26Å; D488-R531 PolarHBondContact OD1-NH2 2.83Å; D488-R531 IonicContact OD2-CZ 2.68Å; D488-R531 IonicContact OD2-NH2 2.78Å; D488-R531 PolarHBondContact OD2-NH2 2.75Å
489V97.2Very high95.9Very high8 Ų849.7 Ų49.75%0.04826%0.263CS..EExtended strand (participates in β ladder)trans-118.6146.3-178.6-58.20000111.4V353 F354 N469 L470 T487 Y528V353-V489 HydrophobicContact CG1-CG2 4.11Å; V353-V489 HydrophobicContact CG2-CG2 3.62Å; F354-V489 HydrophobicContact CE1-CB 4.17Å; F354-V489 HydrophobicContact CE1-CG2 4.38Å; F354-V489 HydrophobicContact CZ-CB 4.11Å; F354-V489 HydrophobicContact CZ-CG1 4.22Å; N469-V489 WeakPolarHBondContact CA-O 3.21Å; L470-V489 HydrophobicContact CB-CG2 3.87Å; L470-V489 PolarHBondContact N-O 2.78Å; L470-V489 WeakPolarHBondContact O-CG2 3.39Å; L470-V489 PolarHBondContact O-N 2.86Å; T487-V489 HydrophobicContact CG2-CG1 3.9Å; V489-Y528 HydrophobicContact CG1-CD1 3.94Å; V489-Y528 HydrophobicContact CG1-CE1 4.48Å; V489-Y528 HydrophobicContact CG1-CG 4.02Å
490K97.8Very high96.5Very high91 Ų9148.5 Ų48.540%0.39625%0.251SS..EExtended strand (participates in β ladder)trans-121131.4175-175.5175.4178.5-176.50110.3H468 G526H468-K490 CarbonylContact O-C 3.53Å; H468-K490 VanDerWaalsContact O-CA 3.29Å; H468-K490 WeakPolarHBondContact O-CA 3.17Å; K490-G526 PolarHBondContact O-N 2.82Å
491Q97.7Very high97.3Very high2 Ų240.5 Ų40.51%0.00921%0.21CC..EExtended strand (participates in β ladder)trans-126.7138.9169.7-168.6-174.68600109.4F354 H468 T523 L524 E525F354-Q491 HydrophobicContact CD1-CB 4.22Å; F354-Q491 HydrophobicContact CD1-CG 4.43Å; F354-Q491 HydrophobicContact CE1-CB 4.43Å; F354-Q491 PolarHBondContact O-NE2 3.32Å; H468-Q491 HydrophobicContact CB-CB 4.24Å; H468-Q491 PolarHBondContact N-O 3.25Å; H468-Q491 PolarHBondContact O-N 2.82Å; Q491-T523 HydrophobicContact CG-CG2 3.67Å; Q491-L524 CarbonylContact C-O 3.52Å; Q491-L524 WeakPolarHBondContact CA-O 3.24Å; Q491-E525 HydrophobicContact CG-CG 4.16Å
492Q97.9Very high97.6Very high51 Ų5143.3 Ų43.324%0.23822%0.221CC..EExtended strand (participates in β ladder)trans-121.8135.1171-61.1170.5116.200108.1Y465 D466 V467 T523 L524Y465-Q492 HydrophobicContact CE2-CB 4.37Å; Y465-Q492 PolarHBondContact OH-OE1 3.01Å; D466-Q492 VanDerWaalsContact O-CA 3.31Å; D466-Q492 WeakPolarHBondContact O-CA 3.27Å; V467-Q492 HydrophobicContact CG2-CG 4.43Å; Q492-T523 CarbonylContact O-C 3.59Å; Q492-T523 WeakPolarHBondContact O-CA 3.46Å; Q492-L524 HydrophobicContact CB-CB 4.34Å; Q492-L524 PolarHBondContact N-O 2.6Å; Q492-L524 PolarHBondContact O-N 2.87Å
493Y97.4Very high97.7Very high9 Ų939.6 Ų39.64%0.03520%0.202CC..EExtended strand (participates in β ladder)trans-126.6130.5-180176.3-99.7000109.4Y465 D466 E495 R521 T523Y465-Y493 CarbonylContact C-O 3.5Å; Y465-Y493 VanDerWaalsContact CA-O 3.28Å; Y465-Y493 WeakPolarHBondContact CA-O 3.37Å; Y465-Y493 WeakPolarHBondContact CD2-O 3.18Å; D466-Y493 PolarHBondContact N-O 2.87Å; D466-Y493 PolarHBondContact O-N 3.19Å; D466-Y493 VanDerWaalsContact OD2-CD1 3.28Å; D466-Y493 WeakPolarHBondContact OD2-CD1 3.39Å; Y493-E495 HydrophobicContact CD1-CB 4.37Å; Y493-E495 HydrophobicContact CE1-CB 3.52Å; Y493-E495 HydrophobicContact CE1-CG 4.45Å; Y493-E495 PolarHBondContact OH-OE2 3.32Å; Y493-R521 HydrophobicContact CE2-CB 4.03Å; Y493-R521 HydrophobicContact CE2-CG 4.17Å; Y493-R521 WeakPolarHBondContact OH-CD 3.46Å; Y493-R521 WeakPolarHBondContact OH-CG 3.44Å; Y493-T523 WeakPolarHBondContact CD2-OG1 3.39Å
494L98.2Very high97.7Very high71 Ų7141.8 Ų41.837%0.37221%0.212SC..EExtended strand (participates in β ladder)trans-121.1127.5174.8-177.275.4000108.3L463 R464 Y465 R521 H522L463-L494 HydrophobicContact CD1-CD1 4.08Å; R464-L494 WeakPolarHBondContact O-CA 3.29Å; R464-L494 WeakPolarHBondContact O-CD1 3.47Å; Y465-L494 HydrophobicContact CD2-CB 4.38Å; Y465-L494 HydrophobicContact CD2-CD1 3.98Å; L494-R521 CarbonylContact O-C 3.49Å; L494-R521 WeakPolarHBondContact O-CA 3.36Å; L494-H522 HydrophobicContact CB-CB 4.43Å; L494-H522 PolarHBondContact N-O 2.89Å; L494-H522 PolarHBondContact O-N 2.86Å
495E97.7Very high97.5Very high29 Ų2943.9 Ų43.914%0.13622%0.217CC..EExtended strand (participates in β ladder)trans-127.9133.8175.6177.9-175.9102.900110.7L463 R464 Y493 K519 L520 R521L463-E495 CarbonylContact C-O 3.48Å; L463-E495 WeakPolarHBondContact CA-O 3.43Å; R464-E495 HydrophobicContact CB-CB 4.23Å; R464-E495 PolarHBondContact N-O 2.72Å; R464-E495 PolarHBondContact O-N 2.81Å; Y493-E495 HydrophobicContact CD1-CB 4.37Å; Y493-E495 HydrophobicContact CE1-CB 3.52Å; Y493-E495 HydrophobicContact CE1-CG 4.45Å; Y493-E495 PolarHBondContact OH-OE2 3.32Å; E495-K519 HydrophobicContact CG-CD 4.15Å; E495-K519 HydrophobicContact CG-CG 3.81Å; E495-K519 WeakPolarHBondContact OE2-CD 3.47Å; E495-K519 IonicContact OE2-NZ 2.94Å; E495-L520 CarbonylContact C-O 3.54Å; E495-L520 VanDerWaalsContact CA-O 3.29Å; E495-L520 WeakPolarHBondContact CA-O 3.32Å; E495-R521 HydrophobicContact CG-CG 4.36Å
496F98.4Very high97.3Very high83 Ų8348.3 Ų48.336%0.36425%0.246SC..EExtended strand (participates in β ladder)trans-122.5120.3167.4177.5-105000109.6N461 A462 L463 K519 L520N461-F496 HydrophobicContact CB-CE2 4.42Å; A462-F496 CarbonylContact O-C 3.55Å; A462-F496 WeakPolarHBondContact O-CA 3.27Å; L463-F496 HydrophobicContact CD1-CB 4.34Å; L463-F496 HydrophobicContact CD1-CD2 4.37Å; F496-K519 CarbonylContact O-C 3.47Å; F496-K519 WeakPolarHBondContact O-CA 3.5Å; F496-L520 HydrophobicContact CB-CB 4.47Å; F496-L520 PolarHBondContact N-O 3.23Å; F496-L520 PolarHBondContact O-N 2.72Å
497R97.7Very high97.1Very high48 Ų4849.3 Ų49.318%0.18126%0.256CS..EExtended strand (participates in β ladder)trans-114.7134.9176.7178.1175.6175.1157.12.5109.5N461 A462 E499 V518 K519 I551 E571N461-R497 CarbonylContact C-O 3.57Å; N461-R497 VanDerWaalsContact CA-O 3.32Å; N461-R497 WeakPolarHBondContact CA-O 3.41Å; A462-R497 HydrophobicContact CB-CB 4.3Å; A462-R497 PolarHBondContact N-O 3.36Å; A462-R497 PolarHBondContact O-N 3.35Å; R497-E499 IonicContact CZ-OE2 2.69Å; R497-E499 IonicContact NE-OE2 3.58Å; R497-E499 PolarHBondContact NE-OE2 2.83Å; R497-E499 IonicContact NH2-OE1 3.47Å; R497-E499 IonicContact NH2-OE2 3.41Å; R497-E499 PolarHBondContact NH2-OE2 3.13Å; R497-V518 WeakPolarHBondContact CA-O 3.28Å; R497-K519 HydrophobicContact CB-CG 4.42Å; R497-I551 HydrophobicContact CG-CD1 3.77Å; R497-E571 IonicContact CZ-OE2 3.62Å; R497-E571 VanDerWaalsContact CZ-OE2 3.26Å; R497-E571 IonicContact NH1-OE1 3.35Å; R497-E571 IonicContact NH1-OE2 3.48Å; R497-E571 PolarHBondContact NH1-OE2 3.29Å; R497-E571 IonicContact NH2-OE2 3.64Å; R497-E571 PolarHBondContact NH2-OE2 3.5Å
498S98.5Very high96.9Very high12 Ų1257.6 Ų57.68%0.08430%0.295CS..EExtended strand (participates in β ladder)trans-139127.8174.4-166.90000109.9W459 N460 N461 G517 V518W459-S498 WeakPolarHBondContact CZ2-OG 3.31Å; W459-S498 PolarHBondContact NE1-OG 3.5Å; N460-S498 WeakPolarHBondContact O-CA 3.44Å; N461-S498 PolarHBondContact OD1-OG 2.79Å; S498-G517 CarbonylContact O-C 3.56Å; S498-G517 WeakPolarHBondContact O-CA 3.36Å; S498-V518 PolarHBondContact N-O 2.8Å; S498-V518 PolarHBondContact O-N 2.96Å
499E97.9Very high96.6Very high20 Ų2054.2 Ų54.29%0.09328%0.28CS..EExtended strand (participates in β ladder)trans-148.7150.4-173.963.4179.6-153.700113W459 N460 R497 A516W459-E499 WeakPolarHBondContact CA-O 3.34Å; N460-E499 HydrophobicContact CB-CG 3.72Å; N460-E499 PolarHBondContact N-O 2.79Å; N460-E499 PolarHBondContact ND2-OE1 2.86Å; N460-E499 PolarHBondContact O-N 2.79Å; R497-E499 IonicContact CZ-OE2 2.69Å; R497-E499 IonicContact NE-OE2 3.58Å; R497-E499 PolarHBondContact NE-OE2 2.83Å; R497-E499 IonicContact NH2-OE1 3.47Å; R497-E499 IonicContact NH2-OE2 3.41Å; R497-E499 PolarHBondContact NH2-OE2 3.13Å; E499-A516 WeakPolarHBondContact CA-O 3.5Å; E499-A516 WeakPolarHBondContact CB-O 3.31Å
500G98.2Very high96.6Very high24 Ų2456.1 Ų56.125%0.24729%0.29CS..EExtended strand (participates in β ladder)trans-101.8135.6166.100000110.3N458 Y515 A516N458-G500 WeakPolarHBondContact O-CA 3.33Å; G500-Y515 WeakPolarHBondContact O-CA 3.42Å; G500-Y515 WeakPolarHBondContact O-CB 3.37Å; G500-A516 PolarHBondContact N-O 3Å; G500-A516 PolarHBondContact O-N 2.67Å
501A98.1Very high96.6Very high10 Ų1056.3 Ų56.38%0.08329%0.291CS..EExtended strand (participates in β ladder)trans-128.4150.617700000110.5M457 N458 T513 P514M457-A501 CarbonylContact C-O 3.52Å; M457-A501 WeakPolarHBondContact CA-O 3.38Å; N458-A501 PolarHBondContact N-O 3.14Å; N458-A501 PolarHBondContact O-N 2.83Å; A501-T513 HydrophobicContact CB-CG2 3.93Å; A501-P514 WeakPolarHBondContact CA-O 3.44Å
502K97.5Very high96.6Very high76 Ų7657.7 Ų57.733%0.3330%0.299SS..EExtended strand (participates in β ladder)trans-136.3120.9172.3-177.4167.2-179.21690110.5G456 M457 F504 T513 P514G456-K502 WeakPolarHBondContact O-CA 3.17Å; M457-K502 HydrophobicContact CG-CB 4.07Å; M457-K502 HydrophobicContact CG-CD 4.01Å; M457-K502 HydrophobicContact CG-CG 4.07Å; M457-K502 HydrophobicContact SD-CD 4.45Å; K502-F504 HydrophobicContact CB-CE2 4.06Å; K502-F504 HydrophobicContact CB-CZ 4.31Å; K502-F504 HydrophobicContact CD-CE1 3.98Å; K502-F504 HydrophobicContact CD-CE2 4.11Å; K502-F504 HydrophobicContact CD-CZ 3.51Å; K502-F504 HydrophobicContact CG-CD2 4.44Å; K502-F504 HydrophobicContact CG-CE1 4.24Å; K502-F504 HydrophobicContact CG-CE2 3.78Å; K502-F504 HydrophobicContact CG-CZ 3.69Å; K502-F504 WeakPolarHBondContact O-CD2 3.3Å; K502-T513 WeakPolarHBondContact O-CA 3.18Å; K502-P514 PolarHBondContact N-O 3.49Å; K502-P514 VanDerWaalsContact N-O 3.08Å; K502-P514 WeakPolarHBondContact O-CD 3.47Å
503T96.4Very high96.6Very high47 Ų4756 Ų5629%0.28829%0.292SS..  trans-90.8129.3178.4-58.70000110.7G456 K511 V512 T513G456-T503 PolarHBondContact O-N 2.89Å; T503-K511 HydrophobicContact CG2-CB 4.11Å; T503-K511 HydrophobicContact CG2-CD 4.31Å; T503-K511 HydrophobicContact CG2-CG 4.31Å; T503-V512 WeakPolarHBondContact CA-O 3.46Å; T503-T513 WeakPolarHBondContact OG1-CG2 3.38Å; T503-T513 PolarHBondContact OG1-OG1 2.7Å
504F95.8Very high96.6Very high97 Ų9758 Ų5843%0.42531%0.306SS..EExtended strand (participates in β ladder)trans-114147.4172-55.5-91.2000109.5K502 P506 K511 V512 P514K502-F504 HydrophobicContact CB-CE2 4.06Å; K502-F504 HydrophobicContact CB-CZ 4.31Å; K502-F504 HydrophobicContact CD-CE1 3.98Å; K502-F504 HydrophobicContact CD-CE2 4.11Å; K502-F504 HydrophobicContact CD-CZ 3.51Å; K502-F504 HydrophobicContact CG-CD2 4.44Å; K502-F504 HydrophobicContact CG-CE1 4.24Å; K502-F504 HydrophobicContact CG-CE2 3.78Å; K502-F504 HydrophobicContact CG-CZ 3.69Å; K502-F504 WeakPolarHBondContact O-CD2 3.3Å; F504-P506 WeakPolarHBondContact O-CD 3.44Å; F504-K511 CarbonylContact O-C 3.56Å; F504-K511 WeakPolarHBondContact O-CA 3.34Å; F504-V512 PolarHBondContact N-O 2.55Å; F504-V512 PolarHBondContact O-N 2.93Å; F504-P514 HydrophobicContact CD2-CG 4.16Å; F504-P514 HydrophobicContact CE2-CG 3.65Å
505E94.4Very high96.6Very high112 Ų11255.7 Ų55.752%0.52329%0.293SS..EExtended strand (participates in β ladder)trans-122.975.7174.8-167.4156.6-173.200109.1S507 L510 K511E505-S507 PolarHBondContact O-N 2.87Å; E505-L510 WeakPolarHBondContact CA-O 3.24Å; E505-K511 HydrophobicContact CG-CG 4.5Å
506P94.1Very high96.6Very high92 Ų9256.8 Ų56.860%0.59731%0.307SS*.EExtended strand (participates in β ladder)trans-65.6-23.5-173.726-36.7000113.8F504 L510 V512F504-P506 WeakPolarHBondContact O-CD 3.44Å; P506-L510 WeakPolarHBondContact CD-O 3.36Å; P506-L510 HydrophobicContact CG-CD2 4.05Å; P506-L510 HydrophobicContact CG-CG 4.3Å; P506-V512 HydrophobicContact CG-CG2 3.91Å
507S93.7Very high96.6Very high63 Ų6353.8 Ų53.844%0.44130%0.299SS..EExtended strand (participates in β ladder)trans-146.6158173.361.80000109.3E505 G509 L510E505-S507 PolarHBondContact O-N 2.87Å; S507-G509 PolarHBondContact O-N 3.18Å; S507-L510 PolarHBondContact O-N 3.08Å; S507-L510 WeakPolarHBondContact OG-CB 3.36Å
508E92.4Very high96.6Very high179 Ų17954.7 Ų54.784%0.83631%0.31SS*.THydrogen-bonded Turntrans-52.7127177.7-169.9177.4-175.900111.2L510E508-L510 VanDerWaalsContact C-N 3.26Å; E508-L510 PolarHBondContact O-N 2.83Å
509G92.4Very high96.6Very high15 Ų1554.9 Ų54.916%0.15531%0.309CS..THydrogen-bonded Turntrans81.2-10.9178.500000115.2S507 Y558 A559S507-G509 PolarHBondContact O-N 3.18Å; G509-Y558 CarbonylContact O-C 3.53Å; G509-Y558 VanDerWaalsContact O-CA 3.31Å; G509-Y558 WeakPolarHBondContact O-CA 3.27Å; G509-A559 PolarHBondContact O-N 2.95Å
510L96.6Very high96.5Very high48 Ų4857.5 Ų57.525%0.25132%0.324SS..EExtended strand (participates in β ladder)trans-102.7114.5177.6178.561.7000110.7E505 P506 S507 E508 V512 Y558E505-L510 WeakPolarHBondContact CA-O 3.24Å; P506-L510 WeakPolarHBondContact CD-O 3.36Å; P506-L510 HydrophobicContact CG-CD2 4.05Å; P506-L510 HydrophobicContact CG-CG 4.3Å; S507-L510 PolarHBondContact O-N 3.08Å; S507-L510 WeakPolarHBondContact OG-CB 3.36Å; E508-L510 VanDerWaalsContact C-N 3.26Å; E508-L510 PolarHBondContact O-N 2.83Å; L510-V512 HydrophobicContact CD2-CG2 4.48Å; L510-V512 HydrophobicContact CG-CG2 4.18Å; L510-Y558 HydrophobicContact CB-CD2 4.22Å; L510-Y558 HydrophobicContact CD1-CD2 4.5Å
511K96.9Very high96.4Very high95 Ų9556.5 Ų56.541%0.41331%0.312SS..EExtended strand (participates in β ladder)trans-105131.8171.4-65.7-178.4179.4-1770110.6T503 F504 E505 L556 D557T503-K511 HydrophobicContact CG2-CB 4.11Å; T503-K511 HydrophobicContact CG2-CD 4.31Å; T503-K511 HydrophobicContact CG2-CG 4.31Å; F504-K511 CarbonylContact O-C 3.56Å; F504-K511 WeakPolarHBondContact O-CA 3.34Å; E505-K511 HydrophobicContact CG-CG 4.5Å; K511-L556 WeakPolarHBondContact O-CA 3.45Å; K511-D557 HydrophobicContact CB-CB 4.32Å; K511-D557 PolarHBondContact N-O 2.74Å; K511-D557 PolarHBondContact O-N 3.38Å
512V97.8Very high96.4Very high30 Ų3058.9 Ų58.918%0.18232%0.322CS..EExtended strand (participates in β ladder)trans-120.9118.9177.7-1750000107.8T503 F504 P506 L510 L554 L556T503-V512 WeakPolarHBondContact CA-O 3.46Å; F504-V512 PolarHBondContact N-O 2.55Å; F504-V512 PolarHBondContact O-N 2.93Å; P506-V512 HydrophobicContact CG-CG2 3.91Å; L510-V512 HydrophobicContact CD2-CG2 4.48Å; L510-V512 HydrophobicContact CG-CG2 4.18Å; V512-L554 HydrophobicContact CG1-CD1 3.73Å; V512-L556 HydrophobicContact CB-CD2 4.22Å; V512-L556 HydrophobicContact CG1-CD2 3.92Å; V512-L556 HydrophobicContact CG2-CD2 3.77Å
513T97.8Very high96.3Very high17 Ų1755.3 Ų55.310%0.10431%0.306CS..EExtended strand (participates in β ladder)trans-125.488.9-177.1-52.60000109.9A501 K502 T503 K555A501-T513 HydrophobicContact CB-CG2 3.93Å; K502-T513 WeakPolarHBondContact O-CA 3.18Å; T503-T513 WeakPolarHBondContact OG1-CG2 3.38Å; T503-T513 PolarHBondContact OG1-OG1 2.7Å; T513-K555 PolarHBondContact N-O 2.83Å; T513-K555 PolarHBondContact O-N 3.07Å
514P98.2Very high96.4Very high50 Ų5056.5 Ų56.533%0.32531%0.31SS..EExtended strand (participates in β ladder)trans-65.9145.1162.828.2-37.1000110.8A501 K502 F504 G553 L554A501-P514 WeakPolarHBondContact CA-O 3.44Å; K502-P514 PolarHBondContact N-O 3.49Å; K502-P514 VanDerWaalsContact N-O 3.08Å; K502-P514 WeakPolarHBondContact O-CD 3.47Å; F504-P514 HydrophobicContact CD2-CG 4.16Å; F504-P514 HydrophobicContact CE2-CG 3.65Å; P514-G553 WeakPolarHBondContact CA-O 3.22Å; P514-L554 HydrophobicContact CB-CD1 4.13Å
515Y98.3Very high96.4Very high22 Ų2252.5 Ų52.59%0.08629%0.293CS..EExtended strand (participates in β ladder)trans-145.4154.1175.158.9-88000111.4G500 I551 G553 K555 E571G500-Y515 WeakPolarHBondContact O-CA 3.42Å; G500-Y515 WeakPolarHBondContact O-CB 3.37Å; Y515-I551 HydrophobicContact CD2-CG2 4.25Å; Y515-I551 HydrophobicContact CE2-CG2 3.88Å; Y515-G553 WeakPolarHBondContact CD1-O 3.35Å; Y515-G553 VanDerWaalsContact CZ-CA 3.42Å; Y515-G553 PolarHBondContact N-O 3.49Å; Y515-G553 PolarHBondContact O-N 2.77Å; Y515-K555 HydrophobicContact CE1-CB 4.48Å; Y515-E571 HydrophobicContact CE2-CG 4.04Å; Y515-E571 WeakPolarHBondContact CE2-OE2 3.47Å; Y515-E571 WeakPolarHBondContact OH-CB 3.48Å; Y515-E571 PolarHBondContact OH-OE2 3.01Å
516A98.4Very high96.5Very high52 Ų5248.2 Ų48.243%0.4328%0.279SS..EExtended strand (participates in β ladder)trans-148.2147.3174.800000110.6E499 G500 I551 V552E499-A516 WeakPolarHBondContact CA-O 3.5Å; E499-A516 WeakPolarHBondContact CB-O 3.31Å; G500-A516 PolarHBondContact N-O 3Å; G500-A516 PolarHBondContact O-N 2.67Å; A516-I551 CarbonylContact C-O 3.55Å; A516-I551 VanDerWaalsContact CA-O 3.25Å; A516-I551 WeakPolarHBondContact CA-O 3.45Å; A516-V552 HydrophobicContact CB-CG2 4.42Å
517G97.9Very high96.6Very high20 Ų2046 Ų4621%0.20627%0.272CS..EExtended strand (participates in β ladder)trans-174.9-163.5-173.800000114.4S498 I551S498-G517 CarbonylContact O-C 3.56Å; S498-G517 WeakPolarHBondContact O-CA 3.36Å; G517-I551 PolarHBondContact N-O 3.1Å; G517-I551 PolarHBondContact O-N 2.96Å
518V98Very high96.8Very high67 Ų6743.5 Ų43.541%0.40625%0.253SS..EExtended strand (participates in β ladder)trans-134.4148.4178.7-67.90000110.9R497 S498 D549R497-V518 WeakPolarHBondContact CA-O 3.28Å; S498-V518 PolarHBondContact N-O 2.8Å; S498-V518 PolarHBondContact O-N 2.96Å; V518-D549 CarbonylContact C-O 3.46Å; V518-D549 WeakPolarHBondContact CA-O 3.16Å
519K97Very high97Very high17 Ų1741.7 Ų41.77%0.07425%0.245CC..EExtended strand (participates in β ladder)trans-125.1119.4175.3-158.7169.772.1152.80109.4E495 F496 R497 R521 V548 D549 I551 E632E495-K519 HydrophobicContact CG-CD 4.15Å; E495-K519 HydrophobicContact CG-CG 3.81Å; E495-K519 WeakPolarHBondContact OE2-CD 3.47Å; E495-K519 IonicContact OE2-NZ 2.94Å; F496-K519 CarbonylContact O-C 3.47Å; F496-K519 WeakPolarHBondContact O-CA 3.5Å; R497-K519 HydrophobicContact CB-CG 4.42Å; K519-R521 HydrophobicContact CD-CG 4.46Å; K519-R521 HydrophobicContact CG-CG 4.21Å; K519-V548 CarbonylContact O-C 3.55Å; K519-V548 VanDerWaalsContact O-CA 3.32Å; K519-V548 WeakPolarHBondContact O-CA 3.15Å; K519-D549 HydrophobicContact CB-CB 4.14Å; K519-D549 WeakPolarHBondContact CE-OD2 3.4Å; K519-D549 PolarHBondContact N-O 2.78Å; K519-D549 PolarHBondContact O-N 2.87Å; K519-I551 HydrophobicContact CB-CD1 3.67Å; K519-I551 HydrophobicContact CB-CG1 4.17Å; K519-I551 HydrophobicContact CD-CD1 4.3Å; K519-I551 HydrophobicContact CG-CD1 4.34Å; K519-E632 IonicContact NZ-OE2 3.18Å; K519-E632 PolarHBondContact NZ-OE2 2.71Å
520L97.4Very high97.3Very high75 Ų7541.3 Ų41.339%0.39324%0.239SC..EExtended strand (participates in β ladder)trans-96.2127.3167.117469.8000108E495 F496 T546 V548E495-L520 CarbonylContact C-O 3.54Å; E495-L520 VanDerWaalsContact CA-O 3.29Å; E495-L520 WeakPolarHBondContact CA-O 3.32Å; F496-L520 HydrophobicContact CB-CB 4.47Å; F496-L520 PolarHBondContact N-O 3.23Å; F496-L520 PolarHBondContact O-N 2.72Å; L520-T546 HydrophobicContact CD1-CG2 4.14Å; L520-V548 HydrophobicContact CD1-CG2 3.71Å
521R96Very high97.4Very high2 Ų244 Ų441%0.00825%0.246CC..EExtended strand (participates in β ladder)trans-120.2135.6174.2-61.4-173.8-75.1128.35.7109.7Y493 L494 E495 K519 T546 A547 D549 N575 N607 E632 D633Y493-R521 HydrophobicContact CE2-CB 4.03Å; Y493-R521 HydrophobicContact CE2-CG 4.17Å; Y493-R521 WeakPolarHBondContact OH-CD 3.46Å; Y493-R521 WeakPolarHBondContact OH-CG 3.44Å; L494-R521 CarbonylContact O-C 3.49Å; L494-R521 WeakPolarHBondContact O-CA 3.36Å; E495-R521 HydrophobicContact CG-CG 4.36Å; K519-R521 HydrophobicContact CD-CG 4.46Å; K519-R521 HydrophobicContact CG-CG 4.21Å; R521-T546 WeakPolarHBondContact O-CA 3.5Å; R521-A547 HydrophobicContact CB-CB 4.48Å; R521-A547 PolarHBondContact N-O 3.12Å; R521-A547 PolarHBondContact O-N 2.81Å; R521-D549 IonicContact CZ-OD2 3.92Å; R521-D549 IonicContact NE-OD2 3.24Å; R521-D549 PolarHBondContact NE-OD2 3.12Å; R521-D549 IonicContact NH2-OD1 2.82Å; R521-D549 PolarHBondContact NH2-OD1 2.81Å; R521-D549 IonicContact NH2-OD2 2.86Å; R521-D549 PolarHBondContact NH2-OD2 3.42Å; R521-N575 PolarHBondContact NH2-ND2 2.78Å; R521-N607 PolarHBondContact NH2-ND2 2.76Å; R521-E632 WeakPolarHBondContact CD-OE2 3.49Å; R521-E632 IonicContact CZ-OE1 3.62Å; R521-E632 IonicContact CZ-OE2 3.54Å; R521-E632 IonicContact NE-OE1 3.59Å; R521-E632 IonicContact NE-OE2 2.77Å; R521-E632 PolarHBondContact NE-OE2 2.9Å; R521-E632 IonicContact NH1-OE1 3.37Å; R521-E632 PolarHBondContact NH1-OE1 2.72Å; R521-E632 IonicContact NH1-OE2 2.68Å; R521-D633 IonicContact CZ-OD2 3.29Å; R521-D633 VanDerWaalsContact CZ-OD2 3.24Å; R521-D633 IonicContact NH1-OD2 2.73Å; R521-D633 PolarHBondContact NH1-OD2 3.17Å; R521-D633 IonicContact NH2-OD1 2.7Å; R521-D633 PolarHBondContact NH2-OD1 3.1Å; R521-D633 IonicContact NH2-OD2 3.33Å; R521-D633 PolarHBondContact NH2-OD2 2.76Å
522H97.3Very high97.4Very high61 Ų6145 Ų4528%0.28226%0.256SS..EExtended strand (participates in β ladder)trans-136.8117.5173.9-172.371.1000110.2L494 L524 E545 T546L494-H522 HydrophobicContact CB-CB 4.43Å; L494-H522 PolarHBondContact N-O 2.89Å; L494-H522 PolarHBondContact O-N 2.86Å; H522-L524 WeakPolarHBondContact NE2-CD2 3.27Å; H522-E545 CarbonylContact C-O 3.51Å; H522-E545 WeakPolarHBondContact CA-O 3.35Å; H522-T546 PolarHBondContact CE1-OG1 2.95Å; H522-T546 PolarHBondContact ND1-OG1 3.01Å
523T96.4Very high97.4Very high1 Ų143.6 Ų43.61%0.00625%0.247CC..EExtended strand (participates in β ladder)trans-112132.3-179.1-48.70000109.3Q491 Q492 Y493 E525 S544 E545Q491-T523 HydrophobicContact CG-CG2 3.67Å; Q492-T523 CarbonylContact O-C 3.59Å; Q492-T523 WeakPolarHBondContact O-CA 3.46Å; Y493-T523 WeakPolarHBondContact CD2-OG1 3.39Å; T523-E525 HydrophobicContact CG2-CG 4.32Å; T523-S544 CarbonylContact O-C 3.55Å; T523-S544 WeakPolarHBondContact O-CA 3.31Å; T523-E545 PolarHBondContact N-O 2.79Å; T523-E545 PolarHBondContact O-N 3.24Å
524L97.4Very high97.4Very high71 Ų7144.8 Ų44.837%0.37226%0.263SS..EExtended strand (participates in β ladder)trans-115.3118.8170.7-65.5171.9000108.9Q491 Q492 H522Q491-L524 CarbonylContact C-O 3.52Å; Q491-L524 WeakPolarHBondContact CA-O 3.24Å; Q492-L524 HydrophobicContact CB-CB 4.34Å; Q492-L524 PolarHBondContact N-O 2.6Å; Q492-L524 PolarHBondContact O-N 2.87Å; H522-L524 WeakPolarHBondContact NE2-CD2 3.27Å
525E96.1Very high97.4Very high14 Ų1444.5 Ų44.57%0.06526%0.258CS..EExtended strand (participates in β ladder)trans-102.1120.7174.7-67.2175.8174.900108.6F354 R358 Q491 T523 S542 G543 R583F354-E525 HydrophobicContact CD1-CB 4.47Å; F354-E525 HydrophobicContact CD1-CG 3.84Å; F354-E525 HydrophobicContact CE1-CB 4Å; F354-E525 HydrophobicContact CE1-CG 3.88Å; F354-E525 HydrophobicContact CG-CG 4.34Å; F354-E525 HydrophobicContact CZ-CB 4.26Å; F354-E525 HydrophobicContact CZ-CG 4.43Å; R358-E525 IonicContact NH2-OE1 3.47Å; Q491-E525 HydrophobicContact CG-CG 4.16Å; T523-E525 HydrophobicContact CG2-CG 4.32Å; E525-S542 CarbonylContact O-C 3.57Å; E525-S542 VanDerWaalsContact O-CA 3.23Å; E525-S542 WeakPolarHBondContact O-CA 3.03Å; E525-S542 WeakPolarHBondContact O-CB 3.48Å; E525-G543 PolarHBondContact N-O 3.38Å; E525-G543 PolarHBondContact O-N 3.03Å; E525-R583 IonicContact OE2-CZ 3.85Å; E525-R583 IonicContact OE2-NH1 3.55Å; E525-R583 PolarHBondContact OE2-NH1 3.22Å
526G96.3Very high97.4Very high22 Ų2243.4 Ų43.423%0.22725%0.254CS..PPolyproline II helixtrans-61.5147.5175.200000111.5K490 R583K490-G526 PolarHBondContact O-N 2.82Å; G526-R583 PolarHBondContact O-NH2 3.01Å
527G96.6Very high97.4Very high44 Ų4442.4 Ų42.445%0.45424%0.242SC..PPolyproline II helixtrans-66.5152.1162.100000109.7M540 N541G527-M540 CarbonylContact C-O 3.57Å; G527-M540 WeakPolarHBondContact CA-O 3.26Å; G527-N541 VanDerWaalsContact CA-C 3.5Å
528Y97.5Very high97.4Very high12 Ų1241.5 Ų41.55%0.04723%0.232CC..EExtended strand (participates in β ladder)trans-145.6155.7-178.263.7-96.7000110.8F354 T487 V489 E530 N539 M540F354-Y528 HydrophobicContact CE2-CE1 4.06Å; F354-Y528 HydrophobicContact CZ-CD1 4.32Å; F354-Y528 HydrophobicContact CZ-CE1 4.16Å; T487-Y528 HydrophobicContact CG2-CD2 4.2Å; T487-Y528 WeakPolarHBondContact OG1-CB 3.4Å; T487-Y528 WeakPolarHBondContact OG1-CD2 3.05Å; V489-Y528 HydrophobicContact CG1-CD1 3.94Å; V489-Y528 HydrophobicContact CG1-CE1 4.48Å; V489-Y528 HydrophobicContact CG1-CG 4.02Å; Y528-E530 HydrophobicContact CD2-CG 4.25Å; Y528-E530 HydrophobicContact CE2-CG 4.14Å; Y528-N539 PolarHBondContact O-OD1 2.88Å; Y528-M540 HydrophobicContact CD1-CB 4.02Å; Y528-M540 HydrophobicContact CD1-CG 4.36Å; Y528-M540 HydrophobicContact CD2-CB 4.23Å; Y528-M540 HydrophobicContact CE1-CB 3.62Å; Y528-M540 HydrophobicContact CE1-CG 3.7Å; Y528-M540 HydrophobicContact CE2-CB 3.85Å; Y528-M540 HydrophobicContact CG-CB 4.3Å; Y528-M540 PolarHBondContact N-O 2.78Å; Y528-M540 PolarHBondContact O-N 2.77Å
529Q97.5Very high97.4Very high141 Ų14141.7 Ų41.766%0.65923%0.231SC*.EExtended strand (participates in β ladder)trans-127.8121.6177.2-177.3176.3-0.200108.5N539Q529-N539 HydrophobicContact CG-CB 4.42Å
530E98.3Very high97.4Very high6 Ų641.1 Ų41.13%0.02823%0.228CC..  trans-77.5158.5178.1-67172.8170.400112.2R474 A485 D486 T487 Y528 N537 L538R474-E530 IonicContact CZ-OE1 3.81Å; R474-E530 IonicContact CZ-OE2 2.66Å; R474-E530 IonicContact NE-OE1 3.31Å; R474-E530 PolarHBondContact NE-OE1 2.85Å; R474-E530 IonicContact NE-OE2 2.84Å; R474-E530 PolarHBondContact NE-OE2 3.48Å; R474-E530 IonicContact NH2-OE1 2.85Å; R474-E530 IonicContact NH2-OE2 3.63Å; R474-E530 PolarHBondContact NH2-OE2 2.83Å; A485-E530 HydrophobicContact CB-CB 4.07Å; A485-E530 HydrophobicContact CB-CG 4.22Å; A485-E530 WeakPolarHBondContact CB-OE2 3.33Å; D486-E530 CarbonylContact O-C 3.59Å; D486-E530 VanDerWaalsContact O-CA 3.24Å; D486-E530 WeakPolarHBondContact O-CA 3.29Å; T487-E530 HydrophobicContact CG2-CG 4.34Å; Y528-E530 HydrophobicContact CD2-CG 4.25Å; Y528-E530 HydrophobicContact CE2-CG 4.14Å; E530-N537 HydrophobicContact CB-CB 4.34Å; E530-L538 VanDerWaalsContact CD-CB 3.5Å; E530-L538 HydrophobicContact CG-CB 4.26Å; E530-L538 PolarHBondContact N-O 2.95Å; E530-L538 WeakPolarHBondContact OE2-CB 3.21Å; E530-L538 PolarHBondContact OE2-N 3.07Å
531R98.3Very high97.4Very high105 Ų10540.2 Ų40.240%0.39622%0.224SC..BIsolated β-bridgetrans-137.9169.2179.245.5178.2157.486-2.1110.6A485 D486 D488 A533 N537A485-R531 CarbonylContact C-O 3.48Å; A485-R531 WeakPolarHBondContact CA-O 3.44Å; D486-R531 HydrophobicContact CB-CG 4.24Å; D486-R531 PolarHBondContact N-O 3.22Å; D486-R531 WeakPolarHBondContact O-CG 3.22Å; D486-R531 PolarHBondContact O-N 2.88Å; D488-R531 IonicContact OD1-NH2 3.26Å; D488-R531 PolarHBondContact OD1-NH2 2.83Å; D488-R531 IonicContact OD2-CZ 2.68Å; D488-R531 IonicContact OD2-NH2 2.78Å; D488-R531 PolarHBondContact OD2-NH2 2.75Å; R531-A533 PolarHBondContact O-N 2.81Å; R531-A533 VanDerWaalsContact O-N 3.16Å; R531-N537 WeakPolarHBondContact CA-OD1 3.33Å; R531-N537 PolarHBondContact O-OD1 3.16Å
532N97.5Very high97.4Very high116 Ų11643.8 Ų43.862%0.6225%0.249SC*.SBendtrans69.5-3.7175.2-56.3-26.6000117.5T484 D486T484-N532 CarbonylContact O-C 3.31Å; D486-N532 PolarHBondContact OD2-ND2 3.25Å
533A97.8Very high97.4Very high1 Ų141.2 Ų41.21%0.00824%0.239CC..SBendtrans-103.910.2173.500000114.6K483 A485 R531 D535 F536 N537K483-A533 HydrophobicContact CB-CB 4.22Å; A485-A533 HydrophobicContact CB-CB 3.53Å; R531-A533 PolarHBondContact O-N 2.81Å; R531-A533 VanDerWaalsContact O-N 3.16Å; A533-D535 PolarHBondContact O-N 3.07Å; A533-F536 HydrophobicContact CB-CB 4.07Å; A533-F536 WeakPolarHBondContact O-CB 3.4Å; A533-F536 WeakPolarHBondContact O-CD2 3.37Å; A533-F536 PolarHBondContact O-N 3.34Å; A533-N537 WeakPolarHBondContact CA-OD1 3.42Å; A533-N537 WeakPolarHBondContact CB-OD1 3.49Å; A533-N537 PolarHBondContact N-OD1 3.32Å
534G97.5Very high97.3Very high41 Ų4143.2 Ų43.242%0.42325%0.253SS..G310 helixtrans60.9-125.4176.800000113.2F536 N537G534-F536 PolarHBondContact O-N 3Å; G534-F536 VanDerWaalsContact O-N 3.11Å; G534-N537 PolarHBondContact N-ND2 2.81Å; G534-N537 WeakPolarHBondContact O-CB 3.35Å; G534-N537 VanDerWaalsContact O-CG 3.27Å; G534-N537 PolarHBondContact O-N 2.88Å; G534-N537 VanDerWaalsContact O-N 3.15Å; G534-N537 PolarHBondContact O-ND2 2.79Å; G534-N537 VanDerWaalsContact O-ND2 3.09Å
535D97.9Very high97.2Very high44 Ų4440.1 Ų40.124%0.23524%0.237CC..G310 helixtrans-61.7-17.6-179.4-69.3-37000113.6N324 E325 L326 A533 G589N324-D535 VanDerWaalsContact CB-OD2 3.27Å; N324-D535 WeakPolarHBondContact CB-OD2 3.1Å; E325-D535 WeakPolarHBondContact CB-OD2 3.31Å; E325-D535 PolarHBondContact N-OD2 3.02Å; L326-D535 HydrophobicContact CB-CB 3.75Å; A533-D535 PolarHBondContact O-N 3.07Å; D535-G589 WeakPolarHBondContact O-CA 3.25Å; D535-G589 PolarHBondContact O-N 3.29Å
536F98.3Very high97.2Very high0 Ų041.6 Ų41.60%025%0.247CC..G310 helixtrans-89.7-5.9-179-58-93.7000113.9E325 L326 S329 V345 R474 I476 F478 T481 K483 A533 G534 L538E325-F536 HydrophobicContact CB-CE2 4.29Å; E325-F536 HydrophobicContact CG-CE2 3.93Å; E325-F536 HydrophobicContact CG-CZ 4.44Å; L326-F536 HydrophobicContact CB-CE1 4.49Å; L326-F536 HydrophobicContact CD1-CD1 3.8Å; L326-F536 HydrophobicContact CD1-CE1 3.73Å; S329-F536 WeakPolarHBondContact OG-CE1 3.22Å; S329-F536 WeakPolarHBondContact OG-CZ 3.46Å; V345-F536 HydrophobicContact CG2-CD1 4.14Å; V345-F536 HydrophobicContact CG2-CE1 4.45Å; R474-F536 PolarHBondContact NH2-O 2.85Å; I476-F536 HydrophobicContact CD1-CB 3.6Å; I476-F536 HydrophobicContact CD1-CD1 4.37Å; I476-F536 HydrophobicContact CD1-CG 4.25Å; I476-F536 HydrophobicContact CG2-CD1 4.38Å; F478-F536 HydrophobicContact CE1-CE1 4.43Å; F478-F536 HydrophobicContact CZ-CE1 4.02Å; T481-F536 HydrophobicContact CG2-CE1 3.95Å; T481-F536 HydrophobicContact CG2-CE2 4.27Å; T481-F536 HydrophobicContact CG2-CZ 3.67Å; K483-F536 HydrophobicContact CD-CD2 4.42Å; K483-F536 HydrophobicContact CG-CD2 3.93Å; K483-F536 HydrophobicContact CG-CE2 4.12Å; K483-F536 HydrophobicContact CG-CG 4.44Å; A533-F536 HydrophobicContact CB-CB 4.07Å; A533-F536 WeakPolarHBondContact O-CB 3.4Å; A533-F536 WeakPolarHBondContact O-CD2 3.37Å; A533-F536 PolarHBondContact O-N 3.34Å; G534-F536 PolarHBondContact O-N 3Å; G534-F536 VanDerWaalsContact O-N 3.11Å; F536-L538 PolarHBondContact O-N 2.89Å
537N98.3Very high97.2Very high31 Ų3140.6 Ų40.617%0.16624%0.236CC..  trans-59122.3178.9-71.6-28.7000110.2E530 R531 A533 G534 L587 A588E530-N537 HydrophobicContact CB-CB 4.34Å; R531-N537 WeakPolarHBondContact CA-OD1 3.33Å; R531-N537 PolarHBondContact O-OD1 3.16Å; A533-N537 WeakPolarHBondContact CA-OD1 3.42Å; A533-N537 WeakPolarHBondContact CB-OD1 3.49Å; A533-N537 PolarHBondContact N-OD1 3.32Å; G534-N537 PolarHBondContact N-ND2 2.81Å; G534-N537 WeakPolarHBondContact O-CB 3.35Å; G534-N537 VanDerWaalsContact O-CG 3.27Å; G534-N537 PolarHBondContact O-N 2.88Å; G534-N537 VanDerWaalsContact O-N 3.15Å; G534-N537 PolarHBondContact O-ND2 2.79Å; G534-N537 VanDerWaalsContact O-ND2 3.09Å; N537-L587 WeakPolarHBondContact O-CA 3.23Å; N537-A588 HydrophobicContact CB-CB 4.05Å; N537-A588 PolarHBondContact O-N 3.13Å
538L98Very high97.2Very high1 Ų140.4 Ų40.41%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-88.5136.7177-161.471.9000110.5E530 F536 M540 A585 L587 F595E530-L538 VanDerWaalsContact CD-CB 3.5Å; E530-L538 HydrophobicContact CG-CB 4.26Å; E530-L538 PolarHBondContact N-O 2.95Å; E530-L538 WeakPolarHBondContact OE2-CB 3.21Å; E530-L538 PolarHBondContact OE2-N 3.07Å; F536-L538 PolarHBondContact O-N 2.89Å; L538-M540 HydrophobicContact CD2-CE 3.7Å; L538-A585 HydrophobicContact CD1-CB 3.65Å; L538-A585 HydrophobicContact CD2-CB 4.35Å; L538-A585 HydrophobicContact CG-CB 3.94Å; L538-L587 HydrophobicContact CD1-CD2 3.85Å; L538-L587 HydrophobicContact CD1-CG 4.23Å; L538-F595 HydrophobicContact CD1-CE2 4.5Å; L538-F595 HydrophobicContact CD1-CZ 3.78Å
539N97.7Very high97.1Very high70 Ų7040 Ų4037%0.37423%0.225SC..EExtended strand (participates in β ladder)trans-111.7114.8164-179.412.1000108.1Y528 Q529 A585 S586Y528-N539 PolarHBondContact O-OD1 2.88Å; Q529-N539 HydrophobicContact CG-CB 4.42Å; N539-A585 CarbonylContact O-C 3.58Å; N539-A585 WeakPolarHBondContact O-CA 3.49Å; N539-A585 WeakPolarHBondContact O-CB 3.4Å; N539-S586 PolarHBondContact N-O 3.44Å; N539-S586 PolarHBondContact O-N 3.02Å
540M97.5Very high97Very high5 Ų534.5 Ų34.53%0.02520%0.202CC..EExtended strand (participates in β ladder)trans-112.4131.6-174.6-176.170.676.800109.8G527 Y528 L538 R583 A585 V597G527-M540 CarbonylContact C-O 3.57Å; G527-M540 WeakPolarHBondContact CA-O 3.26Å; Y528-M540 HydrophobicContact CD1-CB 4.02Å; Y528-M540 HydrophobicContact CD1-CG 4.36Å; Y528-M540 HydrophobicContact CD2-CB 4.23Å; Y528-M540 HydrophobicContact CE1-CB 3.62Å; Y528-M540 HydrophobicContact CE1-CG 3.7Å; Y528-M540 HydrophobicContact CE2-CB 3.85Å; Y528-M540 HydrophobicContact CG-CB 4.3Å; Y528-M540 PolarHBondContact N-O 2.78Å; Y528-M540 PolarHBondContact O-N 2.77Å; L538-M540 HydrophobicContact CD2-CE 3.7Å; M540-R583 HydrophobicContact SD-CB 3.86Å; M540-A585 HydrophobicContact CE-CB 4.02Å; M540-A585 HydrophobicContact SD-CB 3.85Å; M540-V597 HydrophobicContact CE-CB 4.1Å; M540-V597 HydrophobicContact CE-CG1 3.98Å; M540-V597 HydrophobicContact CE-CG2 3.56Å; M540-V597 HydrophobicContact SD-CB 4.37Å; M540-V597 HydrophobicContact SD-CG2 3.82Å
541N96.9Very high96.9Very high57 Ų5734.5 Ų34.531%0.30520%0.202SC..  trans-71.8169.6174.576.4-18.8000112.3G527 R583 T584G527-N541 VanDerWaalsContact CA-C 3.5Å; N541-R583 PolarHBondContact O-NE 3.14Å; N541-R583 PolarHBondContact O-NH2 2.78Å; N541-R583 VanDerWaalsContact OD1-CA 3.25Å; N541-R583 WeakPolarHBondContact OD1-CA 3.43Å; N541-T584 VanDerWaalsContact CG-OG1 3.31Å; N541-T584 PolarHBondContact N-O 3.15Å; N541-T584 PolarHBondContact ND2-OG1 3.01Å; N541-T584 VanDerWaalsContact ND2-OG1 3.1Å; N541-T584 PolarHBondContact OD1-N 2.89Å; N541-T584 PolarHBondContact OD1-O 3.29Å
542S97Very high96.9Very high77 Ų7733.7 Ų33.754%0.53821%0.209SC..  trans-68.4150.4174.255.70000112E525E525-S542 CarbonylContact O-C 3.57Å; E525-S542 VanDerWaalsContact O-CA 3.23Å; E525-S542 WeakPolarHBondContact O-CA 3.03Å; E525-S542 WeakPolarHBondContact O-CB 3.48Å
543G95.7Very high96.9Very high7 Ų728.6 Ų28.67%0.07218%0.184CC..EExtended strand (participates in β ladder)trans-126.9163.9173.500000112.6E525 S581E525-G543 PolarHBondContact N-O 3.38Å; E525-G543 PolarHBondContact O-N 3.03Å; G543-S581 VanDerWaalsContact CA-OG 3.31Å; G543-S581 WeakPolarHBondContact CA-OG 3.35Å
544S95.9Very high96.9Very high43 Ų4331.8 Ų31.830%0.30120%0.2SC..EExtended strand (participates in β ladder)trans-141144.5172.366.40000111T523 K580 S581T523-S544 CarbonylContact O-C 3.55Å; T523-S544 WeakPolarHBondContact O-CA 3.31Å; S544-K580 WeakPolarHBondContact O-CA 3.49Å; S544-S581 PolarHBondContact N-OG 3.38Å; S544-S581 PolarHBondContact O-N 3.17Å; S544-S581 PolarHBondContact O-OG 3.07Å
545E95.4Very high96.9Very high6 Ų633.6 Ų33.63%0.02820%0.197CC..EExtended strand (participates in β ladder)trans-129.7132.6174.7-177.1177.2137.800109R358 H522 T523 Y578 A579 Q601R358-E545 IonicContact CZ-OE1 3.6Å; R358-E545 IonicContact CZ-OE2 2.6Å; R358-E545 IonicContact NH1-OE1 3.34Å; R358-E545 PolarHBondContact NH1-OE1 3.36Å; R358-E545 IonicContact NH1-OE2 3.64Å; R358-E545 PolarHBondContact NH1-OE2 2.99Å; R358-E545 VanDerWaalsContact NH2-CD 3.29Å; R358-E545 IonicContact NH2-OE1 2.81Å; R358-E545 PolarHBondContact NH2-OE1 3.48Å; R358-E545 IonicContact NH2-OE2 2.84Å; R358-E545 PolarHBondContact NH2-OE2 2.76Å; H522-E545 CarbonylContact C-O 3.51Å; H522-E545 WeakPolarHBondContact CA-O 3.35Å; T523-E545 PolarHBondContact N-O 2.79Å; T523-E545 PolarHBondContact O-N 3.24Å; E545-Y578 HydrophobicContact CG-CE2 3.75Å; E545-Y578 WeakPolarHBondContact OE1-CE2 3.41Å; E545-Y578 PolarHBondContact OE2-OH 3.12Å; E545-A579 CarbonylContact C-O 3.56Å; E545-A579 WeakPolarHBondContact CA-O 3.46Å; E545-Q601 PolarHBondContact OE2-NE2 2.86Å
546T96.1Very high96.9Very high44 Ų4434.6 Ų34.627%0.2720%0.202SC..EExtended strand (participates in β ladder)trans-128.3128.8175-52.70000109.3L520 R521 H522 Y578 A579L520-T546 HydrophobicContact CD1-CG2 4.14Å; R521-T546 WeakPolarHBondContact O-CA 3.5Å; H522-T546 PolarHBondContact CE1-OG1 2.95Å; H522-T546 PolarHBondContact ND1-OG1 3.01Å; T546-Y578 WeakPolarHBondContact O-CA 3.32Å; T546-A579 PolarHBondContact N-O 2.86Å; T546-A579 PolarHBondContact O-N 2.84Å
547A95.5Very high96.8Very high1 Ų136.9 Ų36.91%0.00821%0.214CC..EExtended strand (participates in β ladder)trans-132.7144.7176.800000110.9R521 S577 Y578R521-A547 HydrophobicContact CB-CB 4.48Å; R521-A547 PolarHBondContact N-O 3.12Å; R521-A547 PolarHBondContact O-N 2.81Å; A547-S577 CarbonylContact C-O 3.57Å; A547-S577 VanDerWaalsContact CA-O 3.3Å; A547-S577 WeakPolarHBondContact CA-O 3.36Å; A547-Y578 HydrophobicContact CB-CD2 4.09Å
548V96Very high96.7Very high41 Ų4141 Ų4125%0.24823%0.228CC..EExtended strand (participates in β ladder)trans-118.3121.1166.2179.90000106.6K519 L520 N575 L576 S577K519-V548 CarbonylContact O-C 3.55Å; K519-V548 VanDerWaalsContact O-CA 3.32Å; K519-V548 WeakPolarHBondContact O-CA 3.15Å; L520-V548 HydrophobicContact CD1-CG2 3.71Å; V548-N575 CarbonylContact O-C 3.53Å; V548-L576 HydrophobicContact CG1-CB 4.35Å; V548-L576 HydrophobicContact CG1-CD1 4.27Å; V548-L576 WeakPolarHBondContact O-CA 3.35Å; V548-L576 WeakPolarHBondContact O-CB 3.39Å; V548-L576 PolarHBondContact O-N 2.84Å; V548-S577 WeakPolarHBondContact CB-OG 3.48Å; V548-S577 WeakPolarHBondContact CG2-OG 3.47Å; V548-S577 PolarHBondContact N-O 2.84Å; V548-S577 PolarHBondContact O-N 3.45Å
549D95.4Very high96.5Very high3 Ų344 Ų442%0.01625%0.253CS..EExtended strand (participates in β ladder)trans-110.2139.3179.9-45.7-47000109.4V518 K519 R521 N575 N607V518-D549 CarbonylContact C-O 3.46Å; V518-D549 WeakPolarHBondContact CA-O 3.16Å; K519-D549 HydrophobicContact CB-CB 4.14Å; K519-D549 WeakPolarHBondContact CE-OD2 3.4Å; K519-D549 PolarHBondContact N-O 2.78Å; K519-D549 PolarHBondContact O-N 2.87Å; R521-D549 IonicContact CZ-OD2 3.92Å; R521-D549 IonicContact NE-OD2 3.24Å; R521-D549 PolarHBondContact NE-OD2 3.12Å; R521-D549 IonicContact NH2-OD1 2.82Å; R521-D549 PolarHBondContact NH2-OD1 2.81Å; R521-D549 IonicContact NH2-OD2 2.86Å; R521-D549 PolarHBondContact NH2-OD2 3.42Å; D549-N575 PolarHBondContact OD1-ND2 2.73Å; D549-N607 PolarHBondContact OD1-ND2 2.79Å; D549-N607 PolarHBondContact OD2-ND2 3Å
550S96.2Very high96.1Very high26 Ų2641.8 Ų41.818%0.18225%0.246CC..EExtended strand (participates in β ladder)trans-79.4143.216157.80000109.1G573 P574S550-G573 VanDerWaalsContact O-CA 3.31Å; S550-G573 WeakPolarHBondContact O-CA 3.31Å; S550-P574 PolarHBondContact N-O 3.5Å; S550-P574 VanDerWaalsContact N-O 3.09Å; S550-P574 WeakPolarHBondContact OG-CD 3.49Å; S550-P574 WeakPolarHBondContact OG-CG 3.22Å; S550-P574 PolarHBondContact OG-O 2.77Å
551I95.9Very high95.6Very high5 Ų549.6 Ų49.63%0.02628%0.28CS..EExtended strand (participates in β ladder)trans-118.8128.8174.7-59.8163.8000108.4R497 Y515 A516 G517 K519 E571R497-I551 HydrophobicContact CG-CD1 3.77Å; Y515-I551 HydrophobicContact CD2-CG2 4.25Å; Y515-I551 HydrophobicContact CE2-CG2 3.88Å; A516-I551 CarbonylContact C-O 3.55Å; A516-I551 VanDerWaalsContact CA-O 3.25Å; A516-I551 WeakPolarHBondContact CA-O 3.45Å; G517-I551 PolarHBondContact N-O 3.1Å; G517-I551 PolarHBondContact O-N 2.96Å; K519-I551 HydrophobicContact CB-CD1 3.67Å; K519-I551 HydrophobicContact CB-CG1 4.17Å; K519-I551 HydrophobicContact CD-CD1 4.3Å; K519-I551 HydrophobicContact CG-CD1 4.34Å; I551-E571 HydrophobicContact CG2-CG 3.57Å
552V97.8Very high95.2Very high89 Ų8953.7 Ų53.754%0.53930%0.302SS..EExtended strand (participates in β ladder)trans-133.4133.7164.9-1780000107.8A516 E571 G572A516-V552 HydrophobicContact CB-CG2 4.42Å; V552-E571 WeakPolarHBondContact O-CA 3.38Å; V552-G572 PolarHBondContact N-O 2.87Å; V552-G572 PolarHBondContact O-N 2.98Å; V552-G572 VanDerWaalsContact O-O 3.07Å
553G97.8Very high94.9Very high9 Ų951.4 Ų51.49%0.09329%0.291CS..EExtended strand (participates in β ladder)trans-159.2174.1177.700000115.1P514 Y515 L570P514-G553 WeakPolarHBondContact CA-O 3.22Å; Y515-G553 WeakPolarHBondContact CD1-O 3.35Å; Y515-G553 VanDerWaalsContact CZ-CA 3.42Å; Y515-G553 PolarHBondContact N-O 3.49Å; Y515-G553 PolarHBondContact O-N 2.77Å; G553-L570 CarbonylContact C-O 3.59Å; G553-L570 WeakPolarHBondContact CA-O 3.33Å
554L98.3Very high94.9Very high67 Ų6757.7 Ų57.735%0.35131%0.313SS..EExtended strand (participates in β ladder)trans-136.1128.3-177.7-173.570.8000108.8V512 P514 L556 T569 L570V512-L554 HydrophobicContact CG1-CD1 3.73Å; P514-L554 HydrophobicContact CB-CD1 4.13Å; L554-L556 HydrophobicContact CD2-CD1 4.49Å; L554-L556 HydrophobicContact CD2-CD2 4.38Å; L554-L556 HydrophobicContact CD2-CG 4.34Å; L554-L556 HydrophobicContact CG-CG 4.47Å; L554-T569 WeakPolarHBondContact O-CA 3.3Å; L554-L570 PolarHBondContact N-O 2.84Å; L554-L570 PolarHBondContact O-N 2.78Å
555K97.5Very high94.8Very high80 Ų8057.4 Ų57.435%0.34831%0.31SS..EExtended strand (participates in β ladder)trans-109.8132.2168.4-165.5-176.9-175.4-130.80110.2T513 Y515 D557 A568T513-K555 PolarHBondContact N-O 2.83Å; T513-K555 PolarHBondContact O-N 3.07Å; Y515-K555 HydrophobicContact CE1-CB 4.48Å; K555-D557 WeakPolarHBondContact CE-OD1 3.48Å; K555-D557 WeakPolarHBondContact CE-OD2 3.21Å; K555-D557 VanDerWaalsContact NZ-CG 3.3Å; K555-D557 IonicContact NZ-OD1 2.78Å; K555-D557 PolarHBondContact NZ-OD1 2.89Å; K555-D557 IonicContact NZ-OD2 3.48Å; K555-D557 PolarHBondContact NZ-OD2 2.78Å; K555-A568 WeakPolarHBondContact CA-O 3.37Å
556L97.7Very high94.9Very high65 Ų6559.1 Ų59.134%0.3433%0.325SS..EExtended strand (participates in β ladder)trans-116.4125.4173.6-63.4169.5000107.9K511 V512 L554 S567 A568K511-L556 WeakPolarHBondContact O-CA 3.45Å; V512-L556 HydrophobicContact CB-CD2 4.22Å; V512-L556 HydrophobicContact CG1-CD2 3.92Å; V512-L556 HydrophobicContact CG2-CD2 3.77Å; L554-L556 HydrophobicContact CD2-CD1 4.49Å; L554-L556 HydrophobicContact CD2-CD2 4.38Å; L554-L556 HydrophobicContact CD2-CG 4.34Å; L554-L556 HydrophobicContact CG-CG 4.47Å; L556-S567 CarbonylContact O-C 3.5Å; L556-S567 VanDerWaalsContact O-CA 3.23Å; L556-S567 WeakPolarHBondContact O-CA 3.27Å; L556-A568 HydrophobicContact CB-CB 4.33Å; L556-A568 PolarHBondContact N-O 2.78Å; L556-A568 PolarHBondContact O-N 3.46Å
557D96.1Very high94.8Very high48 Ų4858.8 Ų58.826%0.25733%0.325SS..EExtended strand (participates in β ladder)trans-126118.8172.2-64.5-70.7000108.1K511 K555K511-D557 HydrophobicContact CB-CB 4.32Å; K511-D557 PolarHBondContact N-O 2.74Å; K511-D557 PolarHBondContact O-N 3.38Å; K555-D557 WeakPolarHBondContact CE-OD1 3.48Å; K555-D557 WeakPolarHBondContact CE-OD2 3.21Å; K555-D557 VanDerWaalsContact NZ-CG 3.3Å; K555-D557 IonicContact NZ-OD1 2.78Å; K555-D557 PolarHBondContact NZ-OD1 2.89Å; K555-D557 IonicContact NZ-OD2 3.48Å; K555-D557 PolarHBondContact NZ-OD2 2.78Å
558Y96.5Very high94.9Very high117 Ų11760.2 Ų60.246%0.45934%0.337SS..EExtended strand (participates in β ladder)trans-113.6119.2176.2177-113.3000110G509 L510 S565 A566G509-Y558 CarbonylContact O-C 3.53Å; G509-Y558 VanDerWaalsContact O-CA 3.31Å; G509-Y558 WeakPolarHBondContact O-CA 3.27Å; L510-Y558 HydrophobicContact CB-CD2 4.22Å; L510-Y558 HydrophobicContact CD1-CD2 4.5Å; Y558-S565 CarbonylContact O-C 3.49Å; Y558-S565 WeakPolarHBondContact O-CA 3.28Å; Y558-S565 WeakPolarHBondContact O-CB 3.46Å; Y558-A566 PolarHBondContact N-O 2.82Å; Y558-A566 PolarHBondContact O-N 3.16Å
559A94.1Very high94.9Very high65 Ų6559.4 Ų59.454%0.53733%0.332SS..EExtended strand (participates in β ladder)trans-103.298.4170.800000108.9G509G509-A559 PolarHBondContact O-N 2.95Å
560G88.8Confident95Very high22 Ų2264.4 Ų64.423%0.22736%0.358CS..  trans-80.2-177.617800000113.2W564G560-W564 CarbonylContact C-O 3.52Å; G560-W564 VanDerWaalsContact CA-O 3.32Å; G560-W564 WeakPolarHBondContact CA-O 3.36Å; G560-W564 PolarHBondContact N-O 2.75Å
561K86.3Confident95.1Very high170 Ų17064.3 Ų64.374%0.73936%0.355SS*.SBendtrans-79.4164.9172.8-63.3-176.4-179178.50110.7G563 W564K561-G563 PolarHBondContact O-N 2.79Å; K561-G563 VanDerWaalsContact O-N 3.16Å; K561-W564 PolarHBondContact O-N 2.84Å
562D89.1Confident95.1Very high142 Ų14265.2 Ų65.276%0.75937%0.366SS*.THydrogen-bonded Turntrans5831174.7-50.6-45.3000114.4W564 Y616D562-W564 VanDerWaalsContact C-N 3.34Å; D562-W564 PolarHBondContact O-N 2.82Å; D562-Y616 WeakPolarHBondContact O-CE2 3.2Å
563G90.7Very high95Very high30 Ų3061.4 Ų61.431%0.30934%0.344SS..THydrogen-bonded Turntrans84.20.5172.900000115.7K561 Y616 S617K561-G563 PolarHBondContact O-N 2.79Å; K561-G563 VanDerWaalsContact O-N 3.16Å; G563-Y616 CarbonylContact O-C 3.56Å; G563-S617 VanDerWaalsContact CA-O 3.25Å; G563-S617 WeakPolarHBondContact CA-O 3.5Å; G563-S617 PolarHBondContact O-N 2.82Å
564W94.7Very high94.8Very high139 Ų13964 Ų6453%0.52736%0.359SS..EExtended strand (participates in β ladder)trans-81.2139.8177.5-7294.1000112.2G560 K561 D562 V614 K615 Y616G560-W564 CarbonylContact C-O 3.52Å; G560-W564 VanDerWaalsContact CA-O 3.32Å; G560-W564 WeakPolarHBondContact CA-O 3.36Å; G560-W564 PolarHBondContact N-O 2.75Å; K561-W564 PolarHBondContact O-N 2.84Å; D562-W564 VanDerWaalsContact C-N 3.34Å; D562-W564 PolarHBondContact O-N 2.82Å; W564-V614 HydrophobicContact CE3-CG1 3.98Å; W564-V614 HydrophobicContact CZ3-CG1 3.84Å; W564-K615 CarbonylContact C-O 3.51Å; W564-K615 WeakPolarHBondContact CA-O 3.37Å; W564-Y616 AromaticContact CD1-CD2 3.94Å; W564-Y616 AromaticContact CD2-CD2 3.83Å; W564-Y616 HydrophobicContact CD2-CD2 3.83Å; W564-Y616 AromaticContact CE2-CD2 3.48Å; W564-Y616 VanDerWaalsContact CE2-CD2 3.48Å; W564-Y616 HydrophobicContact CE3-CD2 4.44Å; W564-Y616 HydrophobicContact CG-CD2 4.12Å; W564-Y616 HydrophobicContact CH2-CD2 4.47Å; W564-Y616 AromaticContact CZ2-CD2 3.85Å; W564-Y616 HydrophobicContact CZ2-CD2 3.85Å; W564-Y616 HydrophobicContact CZ2-CE2 4.46Å; W564-Y616 HydrophobicContact CZ2-CG 4.26Å; W564-Y616 AromaticContact NE1-CD2 3.56Å; W564-Y616 AromaticContact NE1-CE2 3.73Å
565S95.2Very high94.4Very high36 Ų3661.7 Ų61.725%0.25235%0.347SS..EExtended strand (participates in β ladder)trans-145.6151.6169.850.70000111Y558 K615Y558-S565 CarbonylContact O-C 3.49Å; Y558-S565 WeakPolarHBondContact O-CA 3.28Å; Y558-S565 WeakPolarHBondContact O-CB 3.46Å; S565-K615 PolarHBondContact N-O 3.46Å; S565-K615 PolarHBondContact O-N 2.85Å; S565-K615 WeakPolarHBondContact OG-CB 3.4Å; S565-K615 PolarHBondContact OG-O 3.36Å
566A96.1Very high94.2Very high42 Ų4263 Ų6335%0.34736%0.358SS..EExtended strand (participates in β ladder)trans-131.1147.7175.900000109.5Y558 G613Y558-A566 PolarHBondContact N-O 2.82Å; Y558-A566 PolarHBondContact O-N 3.16Å; A566-G613 CarbonylContact C-O 3.52Å; A566-G613 VanDerWaalsContact CA-O 3.28Å; A566-G613 WeakPolarHBondContact CA-O 3.36Å
567S94.9Very high94Very high38 Ų3862.8 Ų62.827%0.26636%0.361SS..EExtended strand (participates in β ladder)trans-134.6147.5174.163.50000110.3L556 V612 G613L556-S567 CarbonylContact O-C 3.5Å; L556-S567 VanDerWaalsContact O-CA 3.23Å; L556-S567 WeakPolarHBondContact O-CA 3.27Å; S567-V612 CarbonylContact O-C 3.5Å; S567-V612 WeakPolarHBondContact O-CA 3.33Å; S567-G613 PolarHBondContact N-O 3.2Å; S567-G613 PolarHBondContact O-N 3.48Å
568A97.4Very high93.9Very high30 Ų3063.3 Ų63.325%0.24836%0.36CS..EExtended strand (participates in β ladder)trans-144.1139.1171.800000109.9K555 L556 S611 V612K555-A568 WeakPolarHBondContact CA-O 3.37Å; L556-A568 HydrophobicContact CB-CB 4.33Å; L556-A568 PolarHBondContact N-O 2.78Å; L556-A568 PolarHBondContact O-N 3.46Å; A568-S611 CarbonylContact C-O 3.48Å; A568-S611 VanDerWaalsContact CA-O 3.26Å; A568-S611 WeakPolarHBondContact CA-O 3.39Å; A568-V612 HydrophobicContact CB-CG1 4.19Å
569T96.9Very high93.8Very high24 Ų2460.7 Ų60.715%0.14736%0.363CS..EExtended strand (participates in β ladder)trans-125.9133.3172.5-51.60000108.9L554 T610 S611L554-T569 WeakPolarHBondContact O-CA 3.3Å; T569-T610 CarbonylContact O-C 3.54Å; T569-T610 WeakPolarHBondContact O-CA 3.24Å; T569-S611 WeakPolarHBondContact CB-OG 3.35Å; T569-S611 PolarHBondContact N-O 3.37Å; T569-S611 PolarHBondContact O-N 2.78Å; T569-S611 PolarHBondContact OG1-OG 2.88Å
570L97.8Very high93.8Very high108 Ų10860.3 Ų60.357%0.56535%0.349SS*.EExtended strand (participates in β ladder)trans-129119.1169.2-18066.7000108G553 L554 T610G553-L570 CarbonylContact C-O 3.59Å; G553-L570 WeakPolarHBondContact CA-O 3.33Å; L554-L570 PolarHBondContact N-O 2.84Å; L554-L570 PolarHBondContact O-N 2.78Å; L570-T610 HydrophobicContact CD1-CG2 4.44Å
571E97.3Very high94.1Very high24 Ų2461.2 Ų61.211%0.11235%0.352CS..EExtended strand (participates in β ladder)trans-128.9141178.5-167.5179.3100.300109.2R497 Y515 I551 V552 S608 L609R497-E571 IonicContact CZ-OE2 3.62Å; R497-E571 VanDerWaalsContact CZ-OE2 3.26Å; R497-E571 IonicContact NH1-OE1 3.35Å; R497-E571 IonicContact NH1-OE2 3.48Å; R497-E571 PolarHBondContact NH1-OE2 3.29Å; R497-E571 IonicContact NH2-OE2 3.64Å; R497-E571 PolarHBondContact NH2-OE2 3.5Å; Y515-E571 HydrophobicContact CE2-CG 4.04Å; Y515-E571 WeakPolarHBondContact CE2-OE2 3.47Å; Y515-E571 WeakPolarHBondContact OH-CB 3.48Å; Y515-E571 PolarHBondContact OH-OE2 3.01Å; I551-E571 HydrophobicContact CG2-CG 3.57Å; V552-E571 WeakPolarHBondContact O-CA 3.38Å; E571-S608 VanDerWaalsContact O-CA 3.27Å; E571-S608 WeakPolarHBondContact O-CA 3.25Å; E571-S608 WeakPolarHBondContact O-CB 3.16Å; E571-L609 HydrophobicContact CB-CB 4.06Å; E571-L609 PolarHBondContact N-O 2.93Å; E571-L609 PolarHBondContact O-N 3.38Å
572G96.3Very high94.5Very high25 Ų2558.3 Ų58.326%0.25834%0.341SS..EExtended strand (participates in β ladder)trans-164.7162.8165.200000113.8V552 N607V552-G572 PolarHBondContact N-O 2.87Å; V552-G572 PolarHBondContact O-N 2.98Å; V552-G572 VanDerWaalsContact O-O 3.07Å; G572-N607 CarbonylContact C-O 3.59Å; G572-N607 WeakPolarHBondContact CA-O 3.15Å
573G94.8Very high94.8Very high9 Ų952.2 Ų52.29%0.09331%0.307CS..EExtended strand (participates in β ladder)trans176.9158.4169.300000113.4S550 N607S550-G573 VanDerWaalsContact O-CA 3.31Å; S550-G573 WeakPolarHBondContact O-CA 3.31Å; G573-N607 PolarHBondContact N-O 2.82Å; G573-N607 PolarHBondContact O-N 3.35Å
574P93.8Very high95.1Very high62 Ų6252.8 Ų52.840%0.40331%0.305SS..EExtended strand (participates in β ladder)trans-73.7158.9177.730.2-38.3000112.8S550 L576 G605S550-P574 PolarHBondContact N-O 3.5Å; S550-P574 VanDerWaalsContact N-O 3.09Å; S550-P574 WeakPolarHBondContact OG-CD 3.49Å; S550-P574 WeakPolarHBondContact OG-CG 3.22Å; S550-P574 PolarHBondContact OG-O 2.77Å; P574-L576 PolarHBondContact O-N 2.78Å; P574-G605 WeakPolarHBondContact CA-O 3.48Å
575N91Very high95.2Very high19 Ų1946.2 Ų46.210%0.10228%0.28CS..EExtended strand (participates in β ladder)trans-66.7119.4158.4-46.8110.2000109R521 V548 D549 G604 G605 N607 D633R521-N575 PolarHBondContact NH2-ND2 2.78Å; V548-N575 CarbonylContact O-C 3.53Å; D549-N575 PolarHBondContact OD1-ND2 2.73Å; N575-G604 VanDerWaalsContact OD1-CA 3.29Å; N575-G604 WeakPolarHBondContact OD1-CA 3.27Å; N575-G604 PolarHBondContact OD1-N 3.46Å; N575-G605 PolarHBondContact N-O 3.18Å; N575-G605 PolarHBondContact OD1-N 3.12Å; N575-G605 PolarHBondContact OD1-O 2.74Å; N575-N607 PolarHBondContact ND2-ND2 2.82Å; N575-D633 PolarHBondContact ND2-OD1 3.47Å; N575-D633 PolarHBondContact OD1-OD1 2.82Å
576L93Very high95.4Very high109 Ų10945.1 Ų45.157%0.57127%0.272SS*.EExtended strand (participates in β ladder)trans-76-31.1171-59.9179.3000112.1V548 P574V548-L576 HydrophobicContact CG1-CB 4.35Å; V548-L576 HydrophobicContact CG1-CD1 4.27Å; V548-L576 WeakPolarHBondContact O-CA 3.35Å; V548-L576 WeakPolarHBondContact O-CB 3.39Å; V548-L576 PolarHBondContact O-N 2.84Å; P574-L576 PolarHBondContact O-N 2.78Å
577S93.6Very high95.5Very high59 Ų5943.2 Ų43.241%0.41326%0.256SS..EExtended strand (participates in β ladder)trans-149.8145.2171.571.70000110.2A547 V548A547-S577 CarbonylContact C-O 3.57Å; A547-S577 VanDerWaalsContact CA-O 3.3Å; A547-S577 WeakPolarHBondContact CA-O 3.36Å; V548-S577 WeakPolarHBondContact CB-OG 3.48Å; V548-S577 WeakPolarHBondContact CG2-OG 3.47Å; V548-S577 PolarHBondContact N-O 2.84Å; V548-S577 PolarHBondContact O-N 3.45Å
578Y94.3Very high95.6Very high59 Ų5944.4 Ų44.423%0.23127%0.268CS..EExtended strand (participates in β ladder)trans-143.1130.1175.7-177.9-91000109.7E545 T546 A547 K580E545-Y578 HydrophobicContact CG-CE2 3.75Å; E545-Y578 WeakPolarHBondContact OE1-CE2 3.41Å; E545-Y578 PolarHBondContact OE2-OH 3.12Å; T546-Y578 WeakPolarHBondContact O-CA 3.32Å; A547-Y578 HydrophobicContact CB-CD2 4.09Å; Y578-K580 HydrophobicContact CE1-CB 3.86Å
579A94.3Very high95.6Very high62 Ų6243.1 Ų43.151%0.51226%0.258SS..EExtended strand (participates in β ladder)trans-139.6128.2175.500000109.8E545 T546E545-A579 CarbonylContact C-O 3.56Å; E545-A579 WeakPolarHBondContact CA-O 3.46Å; T546-A579 PolarHBondContact N-O 2.86Å; T546-A579 PolarHBondContact O-N 2.84Å
580K93.9Very high95.7Very high58 Ų5842.1 Ų42.125%0.25225%0.252SS..EExtended strand (participates in β ladder)trans-127.4135.2177.1-176.2174.9176.41790109S544 Y578 D599S544-K580 WeakPolarHBondContact O-CA 3.49Å; Y578-K580 HydrophobicContact CE1-CB 3.86Å; K580-D599 IonicContact NZ-OD1 3.76Å; K580-D599 PolarHBondContact NZ-OD1 2.84Å; K580-D599 IonicContact NZ-OD2 3.24Å; K580-D599 PolarHBondContact NZ-OD2 2.77Å
581S94.4Very high95.4Very high41 Ų4139.6 Ų39.629%0.28725%0.252SS..PPolyproline II helixtrans-74.3142.2175.763.30000110.7G543 S544 R583G543-S581 VanDerWaalsContact CA-OG 3.31Å; G543-S581 WeakPolarHBondContact CA-OG 3.35Å; S544-S581 PolarHBondContact N-OG 3.38Å; S544-S581 PolarHBondContact O-N 3.17Å; S544-S581 PolarHBondContact O-OG 3.07Å; S581-R583 PolarHBondContact O-N 2.78Å
582Q94.1Very high95.2Very high108 Ų10843 Ų4351%0.50528%0.279SS..PPolyproline II helixtrans-65.8125.8170.3-176.658.863.700110.4N596 V597Q582-N596 HydrophobicContact CG-CB 4.21Å; Q582-V597 PolarHBondContact NE2-O 3.13Å
583R95.7Very high95.3Very high15 Ų1544.9 Ų44.96%0.05728%0.281CS..EExtended strand (participates in β ladder)trans-89.3146.7170-61.7-173.676.5162.70.3110.4F354 E525 G526 M540 N541 S581 V597F354-R583 VanDerWaalsContact CE2-NH1 3.33Å; E525-R583 IonicContact OE2-CZ 3.85Å; E525-R583 IonicContact OE2-NH1 3.55Å; E525-R583 PolarHBondContact OE2-NH1 3.22Å; G526-R583 PolarHBondContact O-NH2 3.01Å; M540-R583 HydrophobicContact SD-CB 3.86Å; N541-R583 PolarHBondContact O-NE 3.14Å; N541-R583 PolarHBondContact O-NH2 2.78Å; N541-R583 VanDerWaalsContact OD1-CA 3.25Å; N541-R583 WeakPolarHBondContact OD1-CA 3.43Å; S581-R583 PolarHBondContact O-N 2.78Å; R583-V597 PolarHBondContact O-N 2.88Å
584T97.3Very high95.4Very high42 Ų4250.2 Ų50.226%0.25830%0.303SS..EExtended strand (participates in β ladder)trans-126.5142.417661.60000109.6N541 F595N541-T584 VanDerWaalsContact CG-OG1 3.31Å; N541-T584 PolarHBondContact N-O 3.15Å; N541-T584 PolarHBondContact ND2-OG1 3.01Å; N541-T584 VanDerWaalsContact ND2-OG1 3.1Å; N541-T584 PolarHBondContact OD1-N 2.89Å; N541-T584 PolarHBondContact OD1-O 3.29Å; T584-F595 CarbonylContact C-O 3.5Å; T584-F595 WeakPolarHBondContact CA-O 3.47Å
585A98Very high95.6Very high0 Ų047.7 Ų47.70%029%0.286CS..EExtended strand (participates in β ladder)trans-129.2166.4176.500000112.7L538 N539 M540 H594 F595 V597L538-A585 HydrophobicContact CD1-CB 3.65Å; L538-A585 HydrophobicContact CD2-CB 4.35Å; L538-A585 HydrophobicContact CG-CB 3.94Å; N539-A585 CarbonylContact O-C 3.58Å; N539-A585 WeakPolarHBondContact O-CA 3.49Å; N539-A585 WeakPolarHBondContact O-CB 3.4Å; M540-A585 HydrophobicContact CE-CB 4.02Å; M540-A585 HydrophobicContact SD-CB 3.85Å; A585-H594 CarbonylContact O-C 3.57Å; A585-H594 VanDerWaalsContact O-CA 3.23Å; A585-H594 WeakPolarHBondContact O-CA 3.25Å; A585-F595 HydrophobicContact CB-CD2 4.43Å; A585-F595 HydrophobicContact CB-CE1 4.44Å; A585-F595 HydrophobicContact CB-CE2 3.78Å; A585-F595 HydrophobicContact CB-CZ 3.79Å; A585-F595 PolarHBondContact N-O 3.36Å; A585-F595 PolarHBondContact O-N 3.31Å; A585-V597 HydrophobicContact CB-CG2 3.69Å
586S98.2Very high95.9Very high13 Ų1350 Ų509%0.09130%0.299CS..EExtended strand (participates in β ladder)trans-137.6154.7166.756.40000109.7N539 Q593N539-S586 PolarHBondContact N-O 3.44Å; N539-S586 PolarHBondContact O-N 3.02Å; S586-Q593 WeakPolarHBondContact CA-O 3.28Å; S586-Q593 WeakPolarHBondContact CB-O 3.41Å
587L98.5Very high96Very high2 Ų245.4 Ų45.41%0.0128%0.275CS..EExtended strand (participates in β ladder)trans-105.9140.3175.3-68.6153.2000110.2I313 L317 L326 V345 N537 L538 G589 A590 F595I313-L587 HydrophobicContact CD1-CD1 3.94Å; L317-L587 HydrophobicContact CD2-CD1 3.95Å; L326-L587 HydrophobicContact CD2-CB 4.15Å; L326-L587 HydrophobicContact CD2-CD1 4.03Å; V345-L587 HydrophobicContact CG1-CD1 3.37Å; V345-L587 HydrophobicContact CG1-CD2 3.62Å; V345-L587 HydrophobicContact CG1-CG 4.12Å; N537-L587 WeakPolarHBondContact O-CA 3.23Å; L538-L587 HydrophobicContact CD1-CD2 3.85Å; L538-L587 HydrophobicContact CD1-CG 4.23Å; L587-G589 PolarHBondContact O-N 3.42Å; L587-A590 HydrophobicContact CB-CB 4.02Å; L587-A590 PolarHBondContact O-N 2.73Å; L587-F595 HydrophobicContact CD1-CE1 3.98Å; L587-F595 HydrophobicContact CD1-CZ 4.28Å; L587-F595 HydrophobicContact CG-CE1 4.09Å; L587-F595 HydrophobicContact CG-CZ 4.28Å
588A97.9Very high95.9Very high63 Ų6346.6 Ų46.652%0.52128%0.276SS..G310 helixtrans-54-38.1176.500000112.4N537N537-A588 HydrophobicContact CB-CB 4.05Å; N537-A588 PolarHBondContact O-N 3.13Å
589G97.5Very high95.5Very high3 Ų345.6 Ų45.63%0.03128%0.275CS..G310 helixtrans-78.6-10.9179.100000115.7N324 F327 D535 L587N324-G589 WeakPolarHBondContact ND2-CA 3.44Å; N324-G589 PolarHBondContact ND2-O 2.83Å; F327-G589 WeakPolarHBondContact CE2-O 3.38Å; D535-G589 WeakPolarHBondContact O-CA 3.25Å; D535-G589 PolarHBondContact O-N 3.29Å; L587-G589 PolarHBondContact O-N 3.42Å
590A97.6Very high95.1Very high3 Ų345 Ų453%0.02527%0.274CS..G310 helixtrans-106.419.7-17600000113.1L317 L326 F327 L587 Q593L317-A590 HydrophobicContact CD2-CB 3.99Å; L326-A590 HydrophobicContact CD2-CB 4.34Å; F327-A590 HydrophobicContact CZ-CB 4.4Å; L587-A590 HydrophobicContact CB-CB 4.02Å; L587-A590 PolarHBondContact O-N 2.73Å; A590-Q593 WeakPolarHBondContact O-CG 3.44Å; A590-Q593 PolarHBondContact O-N 2.86Å
591G91.1Very high94.5Very high55 Ų5544.2 Ų44.257%0.56727%0.272SS*.THydrogen-bonded Turntrans63.3-136.6-178.700000112.4Q593G591-Q593 VanDerWaalsContact C-N 3.32Å
592S93.5Very high93.9Very high96 Ų9650.3 Ų50.367%0.67129%0.293SS*.THydrogen-bonded Turntrans-93.620.4-178.563.90000113.6H594S592-H594 PolarHBondContact O-CD2 2.99Å
593Q98Very high93.2Very high65 Ų6546.4 Ų46.430%0.30428%0.282SS..  trans-78.5130.2-179.2-57.6-58-24.500110.1A316 A319 S586 A590 G591A316-Q593 HydrophobicContact CB-CB 3.97Å; A316-Q593 WeakPolarHBondContact O-CB 3.21Å; A316-Q593 WeakPolarHBondContact O-CG 3.37Å; A319-Q593 HydrophobicContact CB-CG 4.28Å; S586-Q593 WeakPolarHBondContact CA-O 3.28Å; S586-Q593 WeakPolarHBondContact CB-O 3.41Å; A590-Q593 WeakPolarHBondContact O-CG 3.44Å; A590-Q593 PolarHBondContact O-N 2.86Å; G591-Q593 VanDerWaalsContact C-N 3.32Å
594H97.9Very high92.2Very high121 Ų12148.5 Ų48.556%0.5631%0.308SS*.  trans-110.4145.2177.4-69.7-74.8000110.7A585 S592A585-H594 CarbonylContact O-C 3.57Å; A585-H594 VanDerWaalsContact O-CA 3.23Å; A585-H594 WeakPolarHBondContact O-CA 3.25Å; S592-H594 PolarHBondContact O-CD2 2.99Å
595F98.3Very high91.6Very high8 Ų848 Ų484%0.03531%0.311CS..EExtended strand (participates in β ladder)trans-135.1152.317553.5-90000110.8D312 I313 A316 L538 T584 A585 L587 V597D312-F595 HydrophobicContact CB-CB 4.23Å; D312-F595 WeakPolarHBondContact O-CB 3.33Å; I313-F595 HydrophobicContact CB-CB 4.44Å; I313-F595 HydrophobicContact CB-CD1 4.34Å; I313-F595 HydrophobicContact CB-CD2 3.93Å; I313-F595 HydrophobicContact CB-CE2 4.22Å; I313-F595 HydrophobicContact CB-CG 3.99Å; I313-F595 HydrophobicContact CD1-CE1 4.17Å; I313-F595 HydrophobicContact CD1-CE2 4.16Å; I313-F595 HydrophobicContact CD1-CZ 3.87Å; I313-F595 HydrophobicContact CG1-CD1 4.23Å; I313-F595 HydrophobicContact CG1-CD2 4.46Å; I313-F595 HydrophobicContact CG1-CE1 4.15Å; I313-F595 HydrophobicContact CG1-CE2 4.39Å; I313-F595 HydrophobicContact CG1-CG 4.38Å; I313-F595 HydrophobicContact CG1-CZ 4.23Å; A316-F595 HydrophobicContact CB-CB 3.93Å; A316-F595 HydrophobicContact CB-CD1 3.87Å; A316-F595 HydrophobicContact CB-CG 4.36Å; L538-F595 HydrophobicContact CD1-CE2 4.5Å; L538-F595 HydrophobicContact CD1-CZ 3.78Å; T584-F595 CarbonylContact C-O 3.5Å; T584-F595 WeakPolarHBondContact CA-O 3.47Å; A585-F595 HydrophobicContact CB-CD2 4.43Å; A585-F595 HydrophobicContact CB-CE1 4.44Å; A585-F595 HydrophobicContact CB-CE2 3.78Å; A585-F595 HydrophobicContact CB-CZ 3.79Å; A585-F595 PolarHBondContact N-O 3.36Å; A585-F595 PolarHBondContact O-N 3.31Å; L587-F595 HydrophobicContact CD1-CE1 3.98Å; L587-F595 HydrophobicContact CD1-CZ 4.28Å; L587-F595 HydrophobicContact CG-CE1 4.09Å; L587-F595 HydrophobicContact CG-CZ 4.28Å; F595-V597 HydrophobicContact CD2-CG2 4.08Å; F595-V597 HydrophobicContact CE2-CG2 3.87Å
596N97.1Very high91.1Very high69 Ų6953.4 Ų53.437%0.36934%0.339SS..EExtended strand (participates in β ladder)trans-73.9142.7170-60.9-41.9000109.7D312 Q582D312-N596 HydrophobicContact CB-CB 4.43Å; D312-N596 WeakPolarHBondContact OD2-CB 3.15Å; D312-N596 PolarHBondContact OD2-ND2 3.14Å; Q582-N596 HydrophobicContact CG-CB 4.21Å
597V96Very high90.9Very high11 Ų1153.4 Ų53.47%0.06734%0.338CS..EExtended strand (participates in β ladder)trans-104.3121.4176179.30000108.4M540 Q582 R583 A585 F595M540-V597 HydrophobicContact CE-CB 4.1Å; M540-V597 HydrophobicContact CE-CG1 3.98Å; M540-V597 HydrophobicContact CE-CG2 3.56Å; M540-V597 HydrophobicContact SD-CB 4.37Å; M540-V597 HydrophobicContact SD-CG2 3.82Å; Q582-V597 PolarHBondContact NE2-O 3.13Å; R583-V597 PolarHBondContact O-N 2.88Å; A585-V597 HydrophobicContact CB-CG2 3.69Å; F595-V597 HydrophobicContact CD2-CG2 4.08Å; F595-V597 HydrophobicContact CE2-CG2 3.87Å
598D90Very high90.7Very high84 Ų8455 Ų5545%0.44935%0.349SS..  trans-100.7104.9171.3-175.80.1000108.8S348 G600S348-D598 WeakPolarHBondContact CB-O 3.17Å; D598-G600 VanDerWaalsContact C-N 3.28Å; D598-G600 WeakPolarHBondContact OD1-CA 3.45Å; D598-G600 PolarHBondContact OD1-N 3.05Å
599D87Confident90.5Very high39 Ų3953.9 Ų53.921%0.20933%0.334CS..  trans-89.97.8177.261.322000113.4S348 T351 K580 Q601S348-D599 WeakPolarHBondContact O-CA 3.31Å; T351-D599 HydrophobicContact CG2-CB 3.88Å; K580-D599 IonicContact NZ-OD1 3.76Å; K580-D599 PolarHBondContact NZ-OD1 2.84Å; K580-D599 IonicContact NZ-OD2 3.24Å; K580-D599 PolarHBondContact NZ-OD2 2.77Å; D599-Q601 PolarHBondContact O-N 3.12Å; D599-Q601 VanDerWaalsContact OD1-CB 3.27Å; D599-Q601 WeakPolarHBondContact OD1-CB 3.19Å; D599-Q601 PolarHBondContact OD1-N 2.83Å; D599-Q601 VanDerWaalsContact OD1-N 3.11Å
600G85.2Confident90.5Very high48 Ų4856.4 Ų56.450%0.49535%0.349SS..  trans66.70.2178.600000114.6D598 K602D598-G600 VanDerWaalsContact C-N 3.28Å; D598-G600 WeakPolarHBondContact OD1-CA 3.45Å; D598-G600 PolarHBondContact OD1-N 3.05Å; G600-K602 PolarHBondContact O-N 2.86Å
601Q82.1Confident90.4Very high43 Ų4357.8 Ų57.820%0.20136%0.358CS..  trans-73.4123.1-178.4-164.9-172.2-7.100109.8R358 E545 D599R358-Q601 VanDerWaalsContact NH1-NE2 3.12Å; E545-Q601 PolarHBondContact OE2-NE2 2.86Å; D599-Q601 PolarHBondContact O-N 3.12Å; D599-Q601 VanDerWaalsContact OD1-CB 3.27Å; D599-Q601 WeakPolarHBondContact OD1-CB 3.19Å; D599-Q601 PolarHBondContact OD1-N 2.83Å; D599-Q601 VanDerWaalsContact OD1-N 3.11Å
602K80Confident90.6Very high169 Ų16959 Ų5974%0.73536%0.355SS*.  trans-125.6133.8177.7-62.4-177.8-176.9179.80108.7G600G600-K602 PolarHBondContact O-N 2.86Å
603G81.4Confident90.6Very high26 Ų2654.6 Ų54.627%0.26832%0.324SS..  trans-78.9-172.8167.200000112.3
604G74.4Confident90.5Very high58 Ų5855 Ų5560%0.59833%0.331SS*.  trans8915.8-179.400000113.7N575N575-G604 VanDerWaalsContact OD1-CA 3.29Å; N575-G604 WeakPolarHBondContact OD1-CA 3.27Å; N575-G604 PolarHBondContact OD1-N 3.46Å
605G83.4Confident90.3Very high31 Ų3153 Ų5332%0.3232%0.321SS..  trans-81.7178.1173.700000112.9P574 N575P574-G605 WeakPolarHBondContact CA-O 3.48Å; N575-G605 PolarHBondContact N-O 3.18Å; N575-G605 PolarHBondContact OD1-N 3.12Å; N575-G605 PolarHBondContact OD1-O 2.74Å
606I88.7Confident90.1Very high114 Ų11457.6 Ų57.659%0.58534%0.338SS*.EExtended strand (participates in β ladder)trans-95.7123.3165-63.7174.6000107.5
607N93.2Very high89.8Confident13 Ų1356.3 Ų56.37%0.0734%0.335CS..EExtended strand (participates in β ladder)trans-89.6144.6170-62.5-18.2000108.4R521 D549 G572 G573 N575 K631 E632 D633R521-N607 PolarHBondContact NH2-ND2 2.76Å; D549-N607 PolarHBondContact OD1-ND2 2.79Å; D549-N607 PolarHBondContact OD2-ND2 3Å; G572-N607 CarbonylContact C-O 3.59Å; G572-N607 WeakPolarHBondContact CA-O 3.15Å; G573-N607 PolarHBondContact N-O 2.82Å; G573-N607 PolarHBondContact O-N 3.35Å; N575-N607 PolarHBondContact ND2-ND2 2.82Å; N607-K631 CarbonylContact C-O 3.48Å; N607-K631 WeakPolarHBondContact CA-O 3.27Å; N607-E632 WeakPolarHBondContact OD1-CA 3.39Å; N607-D633 PolarHBondContact OD1-N 2.85Å
608S94.6Very high89.4Confident35 Ų3558.5 Ų58.525%0.24535%0.351CS..EExtended strand (participates in β ladder)trans-152.3147.3-175.163.20000113.1E571 W630 K631E571-S608 VanDerWaalsContact O-CA 3.27Å; E571-S608 WeakPolarHBondContact O-CA 3.25Å; E571-S608 WeakPolarHBondContact O-CB 3.16Å; S608-W630 CarbonylContact O-C 3.59Å; S608-W630 WeakPolarHBondContact O-CA 3.17Å; S608-K631 PolarHBondContact N-O 2.9Å; S608-K631 PolarHBondContact O-N 3.45Å
609L94.8Very high89.1Confident40 Ų4064.7 Ų64.721%0.20937%0.373CS..EExtended strand (participates in β ladder)trans-131.7124.4169.2173.367000108.7E571 N629 W630E571-L609 HydrophobicContact CB-CB 4.06Å; E571-L609 PolarHBondContact N-O 2.93Å; E571-L609 PolarHBondContact O-N 3.38Å; L609-N629 WeakPolarHBondContact CA-O 3.46Å; L609-W630 HydrophobicContact CD1-CB 4.19Å
610T96Very high89.2Confident56 Ų5668 Ų6834%0.34439%0.388SS..EExtended strand (participates in β ladder)trans-121.4134.4171.2-53.30000108.7T569 L570 Y628 N629T569-T610 CarbonylContact O-C 3.54Å; T569-T610 WeakPolarHBondContact O-CA 3.24Å; L570-T610 HydrophobicContact CD1-CG2 4.44Å; T610-Y628 CarbonylContact O-C 3.58Å; T610-Y628 WeakPolarHBondContact O-CA 3.41Å; T610-Y628 WeakPolarHBondContact O-CB 3.33Å; T610-N629 PolarHBondContact N-O 2.9Å; T610-N629 PolarHBondContact O-N 3.05Å
611S95.2Very high89.4Confident32 Ų3267.2 Ų67.222%0.22438%0.375CS..EExtended strand (participates in β ladder)trans-142.9147.5170.667.30000111.6A568 T569 A627A568-S611 CarbonylContact C-O 3.48Å; A568-S611 VanDerWaalsContact CA-O 3.26Å; A568-S611 WeakPolarHBondContact CA-O 3.39Å; T569-S611 WeakPolarHBondContact CB-OG 3.35Å; T569-S611 PolarHBondContact N-O 3.37Å; T569-S611 PolarHBondContact O-N 2.78Å; T569-S611 PolarHBondContact OG1-OG 2.88Å; S611-A627 CarbonylContact C-O 3.45Å; S611-A627 VanDerWaalsContact CA-O 3.23Å; S611-A627 WeakPolarHBondContact CA-O 3.34Å
612V96.2Very high89.7Confident81 Ų8166 Ų6649%0.49137%0.371SS..EExtended strand (participates in β ladder)trans-136.3138.6173.1-66.60000108.5S567 A568 D626 A627S567-V612 CarbonylContact O-C 3.5Å; S567-V612 WeakPolarHBondContact O-CA 3.33Å; A568-V612 HydrophobicContact CB-CG1 4.19Å; V612-D626 CarbonylContact O-C 3.58Å; V612-D626 WeakPolarHBondContact O-CA 3.28Å; V612-A627 HydrophobicContact CG2-CB 4.03Å; V612-A627 PolarHBondContact N-O 3.22Å; V612-A627 PolarHBondContact O-N 2.87Å
613G94.1Very high90.3Very high3 Ų361.6 Ų61.63%0.03136%0.355CS..EExtended strand (participates in β ladder)trans-142.5142.1-17800000112A566 S567 L625A566-G613 CarbonylContact C-O 3.52Å; A566-G613 VanDerWaalsContact CA-O 3.28Å; A566-G613 WeakPolarHBondContact CA-O 3.36Å; S567-G613 PolarHBondContact N-O 3.2Å; S567-G613 PolarHBondContact O-N 3.48Å; G613-L625 CarbonylContact C-O 3.59Å; G613-L625 VanDerWaalsContact CA-O 3.25Å; G613-L625 WeakPolarHBondContact CA-O 3.31Å
614V94.9Very high90.6Very high73 Ų7362 Ų6244%0.44235%0.351SS..EExtended strand (participates in β ladder)trans-127.3126.5173.5-177.90000109.1W564 N624 L625W564-V614 HydrophobicContact CE3-CG1 3.98Å; W564-V614 HydrophobicContact CZ3-CG1 3.84Å; V614-N624 WeakPolarHBondContact O-CA 3.32Å; V614-N624 PolarHBondContact O-OD1 2.93Å; V614-L625 PolarHBondContact N-O 3.42Å; V614-L625 PolarHBondContact O-N 2.8Å
615K94Very high91.4Very high81 Ų8163.5 Ų63.535%0.35235%0.345SS..EExtended strand (participates in β ladder)trans-123.2132.7-179.4176.4-178.8174.5-1710111.2W564 S565 S617 L623 N624W564-K615 CarbonylContact C-O 3.51Å; W564-K615 WeakPolarHBondContact CA-O 3.37Å; S565-K615 PolarHBondContact N-O 3.46Å; S565-K615 PolarHBondContact O-N 2.85Å; S565-K615 WeakPolarHBondContact OG-CB 3.4Å; S565-K615 PolarHBondContact OG-O 3.36Å; K615-S617 WeakPolarHBondContact CE-OG 3.31Å; K615-L623 CarbonylContact C-O 3.51Å; K615-L623 VanDerWaalsContact CA-O 3.26Å; K615-L623 WeakPolarHBondContact CA-O 3.13Å; K615-N624 HydrophobicContact CB-CB 4.31Å; K615-N624 WeakPolarHBondContact CB-OD1 3.39Å; K615-N624 HydrophobicContact CG-CB 4.4Å
616Y93.7Very high91.8Very high103 Ų10363.5 Ų63.540%0.40434%0.337SS..EExtended strand (participates in β ladder)trans-111.1127.5166.7176.8-109.4000109.8D562 G563 W564 S622 L623D562-Y616 WeakPolarHBondContact O-CE2 3.2Å; G563-Y616 CarbonylContact O-C 3.56Å; W564-Y616 AromaticContact CD1-CD2 3.94Å; W564-Y616 AromaticContact CD2-CD2 3.83Å; W564-Y616 HydrophobicContact CD2-CD2 3.83Å; W564-Y616 AromaticContact CE2-CD2 3.48Å; W564-Y616 VanDerWaalsContact CE2-CD2 3.48Å; W564-Y616 HydrophobicContact CE3-CD2 4.44Å; W564-Y616 HydrophobicContact CG-CD2 4.12Å; W564-Y616 HydrophobicContact CH2-CD2 4.47Å; W564-Y616 AromaticContact CZ2-CD2 3.85Å; W564-Y616 HydrophobicContact CZ2-CD2 3.85Å; W564-Y616 HydrophobicContact CZ2-CE2 4.46Å; W564-Y616 HydrophobicContact CZ2-CG 4.26Å; W564-Y616 AromaticContact NE1-CD2 3.56Å; W564-Y616 AromaticContact NE1-CE2 3.73Å; Y616-S622 CarbonylContact O-C 3.53Å; Y616-S622 WeakPolarHBondContact O-CA 3.36Å; Y616-S622 WeakPolarHBondContact O-CB 3.29Å; Y616-L623 PolarHBondContact N-O 2.79Å; Y616-L623 PolarHBondContact O-N 2.81Å
617S90.4Very high92Very high42 Ų4259.7 Ų59.729%0.29432%0.323SS..EExtended strand (participates in β ladder)trans-122.1120.4179.4-940000111.3G563 K615 S621 S622G563-S617 VanDerWaalsContact CA-O 3.25Å; G563-S617 WeakPolarHBondContact CA-O 3.5Å; G563-S617 PolarHBondContact O-N 2.82Å; K615-S617 WeakPolarHBondContact CE-OG 3.31Å; S617-S621 CarbonylContact C-O 3.52Å; S617-S622 VanDerWaalsContact OG-CB 3.28Å; S617-S622 WeakPolarHBondContact OG-CB 3.41Å
618S88.3Confident92Very high57 Ų5759.9 Ų59.940%0.39932%0.323SS..  trans-95.5-179.3162.388.20000110.4E620 S621S618-E620 PolarHBondContact O-N 2.84Å; S618-S621 PolarHBondContact N-O 2.88Å; S618-S621 PolarHBondContact OG-N 2.85Å; S618-S621 PolarHBondContact OG-O 2.73Å
619K84.5Confident92Very high214 Ų21462 Ų6293%0.9333%0.331SS*.SBendtrans-52.8-37.6179.6-81.3-174.8175.8179.80113.9
620E87.7Confident92Very high109 Ų10961 Ų6151%0.50933%0.325SS..SBendtrans-124-10.8-173.3-67.9176.1-169.600113.4S618 K646 T647S618-E620 PolarHBondContact O-N 2.84Å; E620-K646 HydrophobicContact CB-CD 4.43Å; E620-K646 VanDerWaalsContact CB-NZ 3.31Å; E620-K646 CarbonylContact O-C 3.52Å; E620-K646 WeakPolarHBondContact O-CA 3.42Å; E620-K646 IonicContact OE2-NZ 2.66Å; E620-K646 PolarHBondContact OE2-NZ 3.19Å; E620-T647 PolarHBondContact O-N 3.42Å
621S89.5Confident91.9Very high31 Ų3162.9 Ų62.922%0.21733%0.328CS..EExtended strand (participates in β ladder)trans-129.6148.2-174.7-51.10000111.2S617 S618 K645 K646S617-S621 CarbonylContact C-O 3.52Å; S618-S621 PolarHBondContact N-O 2.88Å; S618-S621 PolarHBondContact OG-N 2.85Å; S618-S621 PolarHBondContact OG-O 2.73Å; S621-K645 CarbonylContact C-O 3.52Å; S621-K645 WeakPolarHBondContact CA-O 3.31Å; S621-K646 VanDerWaalsContact OG-CD 3.24Å; S621-K646 WeakPolarHBondContact OG-CD 3.32Å
622S89.1Confident91.7Very high17 Ų1761.6 Ų61.612%0.11932%0.319CS..EExtended strand (participates in β ladder)trans-137.8140.6164.968.60000112.2Y616 S617 F644 K645Y616-S622 CarbonylContact O-C 3.53Å; Y616-S622 WeakPolarHBondContact O-CA 3.36Å; Y616-S622 WeakPolarHBondContact O-CB 3.29Å; S617-S622 VanDerWaalsContact OG-CB 3.28Å; S617-S622 WeakPolarHBondContact OG-CB 3.41Å; S622-F644 WeakPolarHBondContact O-CA 3.47Å; S622-F644 CarbonylContact O-C 3.51Å; S622-K645 PolarHBondContact O-N 3.1Å; S622-K645 WeakPolarHBondContact OG-CB 3.11Å; S622-K645 PolarHBondContact N-O 3.49Å
623L91.5Very high91.2Very high78 Ų7858.5 Ų58.541%0.40830%0.299SS..EExtended strand (participates in β ladder)trans-111.7129.8170.4-17170.6000108K615 Y616 L642 N643 F644K615-L623 CarbonylContact C-O 3.51Å; K615-L623 VanDerWaalsContact CA-O 3.26Å; K615-L623 WeakPolarHBondContact CA-O 3.13Å; Y616-L623 PolarHBondContact N-O 2.79Å; Y616-L623 PolarHBondContact O-N 2.81Å; L623-L642 HydrophobicContact CD1-CD1 3.84Å; L623-L642 HydrophobicContact CD1-CG 4.27Å; L623-L642 HydrophobicContact CG-CD1 4.15Å; L623-N643 CarbonylContact C-O 3.58Å; L623-N643 WeakPolarHBondContact CA-O 3.3Å; L623-F644 HydrophobicContact CD1-CD2 4.26Å; L623-F644 HydrophobicContact CD1-CB 4.26Å
624N89Confident90.7Very high35 Ų3561 Ų6119%0.18733%0.325CS..EExtended strand (participates in β ladder)trans-126.4133.5175.1-167.231000109.9V614 K615 D626 L642 N643V614-N624 WeakPolarHBondContact O-CA 3.32Å; V614-N624 PolarHBondContact O-OD1 2.93Å; K615-N624 HydrophobicContact CB-CB 4.31Å; K615-N624 WeakPolarHBondContact CB-OD1 3.39Å; K615-N624 HydrophobicContact CG-CB 4.4Å; N624-D626 PolarHBondContact ND2-OD1 2.83Å; N624-D626 PolarHBondContact ND2-OD2 3.34Å; N624-L642 CarbonylContact O-C 3.53Å; N624-L642 WeakPolarHBondContact O-CA 3.37Å; N624-N643 HydrophobicContact CB-CB 4.22Å; N624-N643 PolarHBondContact N-O 2.9Å; N624-N643 PolarHBondContact O-N 3.42Å
625L91.7Very high90.4Very high89 Ų8958.1 Ų58.147%0.46631%0.307SS..EExtended strand (participates in β ladder)trans-120.7116.5172.6177.267.7000108.2G613 V614 V640 M641 L642G613-L625 CarbonylContact C-O 3.59Å; G613-L625 VanDerWaalsContact CA-O 3.25Å; G613-L625 WeakPolarHBondContact CA-O 3.31Å; V614-L625 PolarHBondContact N-O 3.42Å; V614-L625 PolarHBondContact O-N 2.8Å; L625-V640 HydrophobicContact CD1-CG1 3.56Å; L625-M641 CarbonylContact C-O 3.57Å; L625-M641 WeakPolarHBondContact CA-O 3.43Å; L625-L642 HydrophobicContact CB-CD1 4.25Å; L625-L642 HydrophobicContact CD1-CB 4.47Å; L625-L642 HydrophobicContact CD1-CD1 4.18Å
626D90.1Very high90.2Very high30 Ų3058.2 Ų58.216%0.1632%0.318CS..EExtended strand (participates in β ladder)trans-116.9142.8179.5-50.5-76000110.1V612 N624 V640 M641 N643V612-D626 CarbonylContact O-C 3.58Å; V612-D626 WeakPolarHBondContact O-CA 3.28Å; N624-D626 PolarHBondContact ND2-OD1 2.83Å; N624-D626 PolarHBondContact ND2-OD2 3.34Å; D626-V640 CarbonylContact O-C 3.43Å; D626-V640 VanDerWaalsContact O-CA 3.23Å; D626-V640 WeakPolarHBondContact O-CA 3.43Å; D626-V640 WeakPolarHBondContact O-CG1 3.44Å; D626-M641 PolarHBondContact O-N 3.48Å; D626-M641 PolarHBondContact N-O 3.41Å; D626-M641 HydrophobicContact CB-CB 4.47Å; D626-N643 PolarHBondContact OD2-ND2 2.83Å
627A93.6Very high90.1Very high34 Ų3454 Ų5428%0.28130%0.302SS..EExtended strand (participates in β ladder)trans-129.5146.2169.200000109.2S611 V612 G639 V640S611-A627 CarbonylContact C-O 3.45Å; S611-A627 VanDerWaalsContact CA-O 3.23Å; S611-A627 WeakPolarHBondContact CA-O 3.34Å; V612-A627 HydrophobicContact CG2-CB 4.03Å; V612-A627 PolarHBondContact N-O 3.22Å; V612-A627 PolarHBondContact O-N 2.87Å; A627-G639 WeakPolarHBondContact CA-O 3.24Å; A627-V640 HydrophobicContact CB-CG2 4.14Å
628Y93Very high90.2Very high17 Ų1759.9 Ų59.97%0.06732%0.323CS..EExtended strand (participates in β ladder)trans-146.8159.6-179.373.3-83.4000113R363 M366 T610 D637 K638 G639R363-Y628 PolarHBondContact NE-OH 2.84Å; R363-Y628 PolarHBondContact NH1-OH 3.07Å; R363-Y628 VanDerWaalsContact NH1-OH 3.14Å; R363-Y628 PolarHBondContact NH2-OH 3.12Å; M366-Y628 HydrophobicContact CE-CD1 3.15Å; M366-Y628 HydrophobicContact CE-CD2 3.77Å; M366-Y628 HydrophobicContact CE-CE1 3.23Å; M366-Y628 HydrophobicContact CE-CE2 3.86Å; M366-Y628 HydrophobicContact CE-CG 3.42Å; M366-Y628 VanDerWaalsContact CE-CG 3.42Å; M366-Y628 HydrophobicContact SD-CD1 4.19Å; M366-Y628 HydrophobicContact SD-CD2 3.79Å; M366-Y628 HydrophobicContact SD-CE1 3.95Å; M366-Y628 HydrophobicContact SD-CE2 3.54Å; M366-Y628 VanDerWaalsContact SD-CE2 3.54Å; M366-Y628 HydrophobicContact SD-CG 4.1Å; T610-Y628 CarbonylContact O-C 3.58Å; T610-Y628 WeakPolarHBondContact O-CA 3.41Å; T610-Y628 WeakPolarHBondContact O-CB 3.33Å; Y628-D637 WeakPolarHBondContact CE2-OD2 3.43Å; Y628-D637 PolarHBondContact OH-OD2 2.77Å; Y628-K638 WeakPolarHBondContact O-CA 3.41Å; Y628-G639 VanDerWaalsContact CD1-O 3.27Å; Y628-G639 VanDerWaalsContact O-N 3.15Å; Y628-G639 PolarHBondContact O-N 3.27Å; Y628-G639 WeakPolarHBondContact CD1-O 3.36Å; Y628-G639 PolarHBondContact N-O 2.96Å
629N94.7Very high90.2Very high79 Ų7958.2 Ų58.242%0.42231%0.314SS..EExtended strand (participates in β ladder)trans-142.5122.3171.9-175.7-15.8000108.2L609 T610 D637L609-N629 WeakPolarHBondContact CA-O 3.46Å; T610-N629 PolarHBondContact N-O 2.9Å; T610-N629 PolarHBondContact O-N 3.05Å; N629-D637 CarbonylContact C-O 3.58Å; N629-D637 WeakPolarHBondContact CA-O 3.24Å
630W94.2Very high90.4Very high19 Ų1952.5 Ų52.57%0.07230%0.297CS..EExtended strand (participates in β ladder)trans-118.5140.9178.2172.383.4000109.4V359 N362 S608 L609 E632 I635 S636 D637V359-W630 HydrophobicContact CG2-CZ3 4.31Å; N362-W630 HydrophobicContact CB-CD2 4.35Å; S608-W630 CarbonylContact O-C 3.59Å; S608-W630 WeakPolarHBondContact O-CA 3.17Å; L609-W630 HydrophobicContact CD1-CB 4.19Å; W630-E632 HydrophobicContact CH2-CB 3.63Å; W630-E632 HydrophobicContact CZ2-CB 3.24Å; W630-E632 HydrophobicContact CZ2-CG 4.1Å; W630-E632 HydrophobicContact CZ3-CB 4.45Å; W630-I635 HydrophobicContact CZ3-CG2 3.84Å; W630-I635 HydrophobicContact CZ3-CB 4.29Å; W630-I635 HydrophobicContact CH2-CG2 4.38Å; W630-S636 CarbonylContact O-C 3.54Å; W630-S636 WeakPolarHBondContact O-CA 3.11Å; W630-D637 HydrophobicContact CB-CB 4.45Å; W630-D637 HydrophobicContact CE3-CB 3.75Å; W630-D637 HydrophobicContact CZ3-CB 4.46Å; W630-D637 PolarHBondContact N-O 3.19Å; W630-D637 PolarHBondContact O-N 3.37Å
631K93.5Very high90.1Very high96 Ų9648.6 Ų48.642%0.41728%0.279SS..EExtended strand (participates in β ladder)trans-142.5132.7175.9-172.6-177.7178.3179.80110.7N607 S608 I635N607-K631 CarbonylContact C-O 3.48Å; N607-K631 WeakPolarHBondContact CA-O 3.27Å; S608-K631 PolarHBondContact N-O 2.9Å; S608-K631 PolarHBondContact O-N 3.45Å; K631-I635 CarbonylContact C-O 3.56Å; K631-I635 WeakPolarHBondContact CG-O 3.01Å; K631-I635 WeakPolarHBondContact CA-O 2.95Å; K631-I635 VanDerWaalsContact CA-O 3.23Å
632E91.2Very high89.9Confident6 Ų652.3 Ų52.33%0.02830%0.296CS..EExtended strand (participates in β ladder)trans-146.2122.1176.4-171.9170.298.400110.6K519 R521 N607 W630 G634 I635K519-E632 IonicContact NZ-OE2 3.18Å; K519-E632 PolarHBondContact NZ-OE2 2.71Å; R521-E632 WeakPolarHBondContact CD-OE2 3.49Å; R521-E632 IonicContact CZ-OE1 3.62Å; R521-E632 IonicContact CZ-OE2 3.54Å; R521-E632 IonicContact NE-OE1 3.59Å; R521-E632 IonicContact NE-OE2 2.77Å; R521-E632 PolarHBondContact NE-OE2 2.9Å; R521-E632 IonicContact NH1-OE1 3.37Å; R521-E632 PolarHBondContact NH1-OE1 2.72Å; R521-E632 IonicContact NH1-OE2 2.68Å; N607-E632 WeakPolarHBondContact OD1-CA 3.39Å; W630-E632 HydrophobicContact CH2-CB 3.63Å; W630-E632 HydrophobicContact CZ2-CB 3.24Å; W630-E632 HydrophobicContact CZ2-CG 4.1Å; W630-E632 HydrophobicContact CZ3-CB 4.45Å; E632-G634 PolarHBondContact O-N 2.93Å; E632-I635 PolarHBondContact N-O 2.77Å; E632-I635 WeakPolarHBondContact O-CA 3.15Å; E632-I635 WeakPolarHBondContact O-CB 3.21Å; E632-I635 PolarHBondContact O-N 2.93Å
633D87.1Confident89.4Confident15 Ų1553.3 Ų53.38%0.0830%0.3CS..THydrogen-bonded Turntrans48.836.4175-51.8-41.1000114.5R521 N575 N607R521-D633 IonicContact CZ-OD2 3.29Å; R521-D633 VanDerWaalsContact CZ-OD2 3.24Å; R521-D633 IonicContact NH1-OD2 2.73Å; R521-D633 PolarHBondContact NH1-OD2 3.17Å; R521-D633 IonicContact NH2-OD1 2.7Å; R521-D633 PolarHBondContact NH2-OD1 3.1Å; R521-D633 IonicContact NH2-OD2 3.33Å; R521-D633 PolarHBondContact NH2-OD2 2.76Å; N575-D633 PolarHBondContact ND2-OD1 3.47Å; N575-D633 PolarHBondContact OD1-OD1 2.82Å; N607-D633 PolarHBondContact OD1-N 2.85Å
634G83Confident89.1Confident55 Ų5556.4 Ų56.457%0.56731%0.311SS*.THydrogen-bonded Turntrans90-8.7-179.900000115.3E632E632-G634 PolarHBondContact O-N 2.93Å
635I87.9Confident88.7Confident13 Ų1359.1 Ų59.17%0.06732%0.321CS..EExtended strand (participates in β ladder)trans-82.6140.4169.4-51.9170.4000107.8R355 R358 V359 W630 K631 E632R355-I635 HydrophobicContact CB-CD1 4.13Å; R355-I635 HydrophobicContact CB-CG1 4.48Å; R355-I635 HydrophobicContact CG-CD1 3.87Å; R355-I635 HydrophobicContact CG-CG1 4.08Å; R358-I635 HydrophobicContact CB-CD1 4.36Å; V359-I635 HydrophobicContact CG2-CG2 3.92Å; W630-I635 HydrophobicContact CZ3-CG2 3.84Å; W630-I635 HydrophobicContact CZ3-CB 4.29Å; W630-I635 HydrophobicContact CH2-CG2 4.38Å; K631-I635 CarbonylContact C-O 3.56Å; K631-I635 WeakPolarHBondContact CG-O 3.01Å; K631-I635 WeakPolarHBondContact CA-O 2.95Å; K631-I635 VanDerWaalsContact CA-O 3.23Å; E632-I635 PolarHBondContact N-O 2.77Å; E632-I635 WeakPolarHBondContact O-CA 3.15Å; E632-I635 WeakPolarHBondContact O-CB 3.21Å; E632-I635 PolarHBondContact O-N 2.93Å
636S90Very high88.2Confident83 Ų8358.4 Ų58.458%0.5831%0.314SS*.EExtended strand (participates in β ladder)trans-136.1143.6175.8650000111.5W630W630-S636 CarbonylContact O-C 3.54Å; W630-S636 WeakPolarHBondContact O-CA 3.11Å
637D91.6Very high87.5Confident15 Ų1560.7 Ų60.78%0.0833%0.329CS..EExtended strand (participates in β ladder)trans-131.1141.3173.9-176.731.5000109.6V359 R363 Y628 N629 W630V359-D637 HydrophobicContact CG1-CB 4.18Å; R363-D637 IonicContact CZ-OD1 3.04Å; R363-D637 IonicContact CZ-OD2 3.43Å; R363-D637 IonicContact NE-OD1 2.75Å; R363-D637 IonicContact NE-OD2 2.66Å; R363-D637 PolarHBondContact NE-OD2 3.11Å; R363-D637 IonicContact NH2-OD1 3.66Å; R363-D637 PolarHBondContact NH2-OD1 3.41Å; R363-D637 IonicContact NH2-OD2 3.45Å; R363-D637 PolarHBondContact NH2-OD2 2.99Å; Y628-D637 WeakPolarHBondContact CE2-OD2 3.43Å; Y628-D637 PolarHBondContact OH-OD2 2.77Å; N629-D637 CarbonylContact C-O 3.58Å; N629-D637 WeakPolarHBondContact CA-O 3.24Å; W630-D637 HydrophobicContact CB-CB 4.45Å; W630-D637 HydrophobicContact CE3-CB 3.75Å; W630-D637 HydrophobicContact CZ3-CB 4.46Å; W630-D637 PolarHBondContact N-O 3.19Å; W630-D637 PolarHBondContact O-N 3.37Å
638K92.2Very high86.7Confident165 Ų16570.8 Ų70.872%0.71737%0.367SS*.EExtended strand (participates in β ladder)trans-145.3147179.665.1-174.3179.5-175.60109.6Y628Y628-K638 WeakPolarHBondContact O-CA 3.41Å
639G89.1Confident86.4Confident22 Ų2273.5 Ų73.523%0.22738%0.382CS..EExtended strand (participates in β ladder)trans-168.7170.3179.900000113.7A627 Y628A627-G639 WeakPolarHBondContact CA-O 3.24Å; Y628-G639 VanDerWaalsContact CD1-O 3.27Å; Y628-G639 VanDerWaalsContact O-N 3.15Å; Y628-G639 PolarHBondContact O-N 3.27Å; Y628-G639 WeakPolarHBondContact CD1-O 3.36Å; Y628-G639 PolarHBondContact N-O 2.96Å
640V88.1Confident86Confident94 Ų9473.2 Ų73.257%0.5738%0.38SS*.EExtended strand (participates in β ladder)trans-129.9135.3175.8-179.20000107.8L625 D626 A627L625-V640 HydrophobicContact CD1-CG1 3.56Å; D626-V640 CarbonylContact O-C 3.43Å; D626-V640 VanDerWaalsContact O-CA 3.23Å; D626-V640 WeakPolarHBondContact O-CA 3.43Å; D626-V640 WeakPolarHBondContact O-CG1 3.44Å; A627-V640 HydrophobicContact CB-CG2 4.14Å
641M82Confident85.5Confident27 Ų2776.2 Ų76.213%0.13340%0.397CS..EExtended strand (participates in β ladder)trans-123.3127.7176.1-72.7-166.9-63.500110.5M366 A370 R389 L625 D626M366-M641 HydrophobicContact CE-CE 4.07Å; A370-M641 HydrophobicContact CB-CE 4.44Å; R389-M641 HydrophobicContact CG-CG 4.42Å; L625-M641 CarbonylContact C-O 3.57Å; L625-M641 WeakPolarHBondContact CA-O 3.43Å; D626-M641 PolarHBondContact O-N 3.48Å; D626-M641 PolarHBondContact N-O 3.41Å; D626-M641 HydrophobicContact CB-CB 4.47Å
642L85Confident85Confident109 Ų10975 Ų7557%0.57140%0.396SS*.EExtended strand (participates in β ladder)trans-106.3122.5167.5-174.670.7000108.9L623 N624 L625L623-L642 HydrophobicContact CD1-CD1 3.84Å; L623-L642 HydrophobicContact CD1-CG 4.27Å; L623-L642 HydrophobicContact CG-CD1 4.15Å; N624-L642 CarbonylContact O-C 3.53Å; N624-L642 WeakPolarHBondContact O-CA 3.37Å; L625-L642 HydrophobicContact CB-CD1 4.25Å; L625-L642 HydrophobicContact CD1-CB 4.47Å; L625-L642 HydrophobicContact CD1-CD1 4.18Å
643N79.9Confident84.6Confident38 Ų3879.3 Ų79.320%0.20342%0.419CS..EExtended strand (participates in β ladder)trans-119.8125.5179.9-62.3-68.7000110.2L623 N624 D626L623-N643 CarbonylContact C-O 3.58Å; L623-N643 WeakPolarHBondContact CA-O 3.3Å; N624-N643 HydrophobicContact CB-CB 4.22Å; N624-N643 PolarHBondContact N-O 2.9Å; N624-N643 PolarHBondContact O-N 3.42Å; D626-N643 PolarHBondContact OD2-ND2 2.83Å
644F83.9Confident84.5Confident144 Ų14483.6 Ų83.663%0.63244%0.441SS*.EExtended strand (participates in β ladder)trans-112.2125.1170.2178.3-101.4000109.8S622 L623 K646S622-F644 WeakPolarHBondContact O-CA 3.47Å; S622-F644 CarbonylContact O-C 3.51Å; L623-F644 HydrophobicContact CD1-CD2 4.26Å; L623-F644 HydrophobicContact CD1-CB 4.26Å; F644-K646 HydrophobicContact CE1-CB 4Å; F644-K646 HydrophobicContact CZ-CB 4.36Å
645K81Confident84.6Confident92 Ų9285.6 Ų85.640%0.443%0.432SS..EExtended strand (participates in β ladder)trans-115.7131174.6-177.9-178.7176.4178.80109P372 S621 S622P372-K645 HydrophobicContact CB-CD 4.49Å; S621-K645 CarbonylContact C-O 3.52Å; S621-K645 WeakPolarHBondContact CA-O 3.31Å; S622-K645 PolarHBondContact O-N 3.1Å; S622-K645 WeakPolarHBondContact OG-CB 3.11Å; S622-K645 PolarHBondContact N-O 3.49Å
646K80.7Confident84.3Confident74 Ų7491.2 Ų91.232%0.32246%0.46SS..EExtended strand (participates in β ladder)trans-117.7130165.4-177.970.9-172.2177.40108.1E620 S621 F644 F648E620-K646 HydrophobicContact CB-CD 4.43Å; E620-K646 VanDerWaalsContact CB-NZ 3.31Å; E620-K646 CarbonylContact O-C 3.52Å; E620-K646 WeakPolarHBondContact O-CA 3.42Å; E620-K646 IonicContact OE2-NZ 2.66Å; E620-K646 PolarHBondContact OE2-NZ 3.19Å; S621-K646 VanDerWaalsContact OG-CD 3.24Å; S621-K646 WeakPolarHBondContact OG-CD 3.32Å; F644-K646 HydrophobicContact CE1-CB 4Å; F644-K646 HydrophobicContact CZ-CB 4.36Å; K646-F648 HydrophobicContact CB-CE1 4.42Å; K646-F648 HydrophobicContact CB-CE2 4.3Å; K646-F648 HydrophobicContact CB-CZ 3.98Å; K646-F648 HydrophobicContact CG-CD1 4.15Å; K646-F648 HydrophobicContact CG-CE1 3.62Å; K646-F648 HydrophobicContact CG-CE2 4.26Å; K646-F648 HydrophobicContact CG-CZ 3.69Å
647T76.6Confident83.9Confident77 Ų7791.9 Ų91.947%0.47245%0.45SS..  trans-97.3131172.3-46.90000106.9E620E620-T647 PolarHBondContact O-N 3.42Å
648F76.3Confident83.2Confident246 Ų24698.9 Ų98.9100%1.07948%0.484SS*.  trans-108.70-178.4-56.2-80.8000110.7K646K646-F648 HydrophobicContact CB-CE1 4.42Å; K646-F648 HydrophobicContact CB-CE2 4.3Å; K646-F648 HydrophobicContact CB-CZ 3.98Å; K646-F648 HydrophobicContact CG-CD1 4.15Å; K646-F648 HydrophobicContact CG-CE1 3.62Å; K646-F648 HydrophobicContact CG-CE2 4.26Å; K646-F648 HydrophobicContact CG-CZ 3.69Å

Retrieved 648 of 648 residues in 876.8 ms (Link to these results)

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