A0A3Q0KH93_SCHMA Loading...

Small nuclear ribonucleoprotein Sm D3

AlphaFold DB (Q4JHT3), UniProt , Accession A0A3Q0KH93, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 130 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
1M56.9Low90.3Very high246 Ų24675.3 Ų75.3100%1.21243%0.431SS*.  0131.90-68.4172.8-16600107.5
2S85.6Confident90.7Very high120 Ų12074.8 Ų74.884%0.83943%0.426SS*.PPolyproline II helixtrans-91.1118.8178.757.80000110.2
3V88.2Confident91.2Very high45 Ų4569 Ų6927%0.27339%0.393SS..PPolyproline II helixtrans-71.1150.5172.9-700000111.9I7 K8 D37V3-I7 HydrophobicContact CB-CB 4.2Å; V3-I7 HydrophobicContact CB-CG2 4.05Å; V3-I7 HydrophobicContact CG1-CG2 4.22Å; V3-I7 HydrophobicContact CG2-CG2 4.47Å; V3-K8 HydrophobicContact CG2-CD 4.46Å; V3-K8 HydrophobicContact CG2-CG 3.68Å; V3-K8 WeakPolarHBondContact O-CE 3.42Å; V3-D37 HydrophobicContact CG1-CB 4.29Å; V3-D37 VanDerWaalsContact CG1-CG 3.49Å; V3-D37 WeakPolarHBondContact CG1-OD1 3.48Å; V3-D37 WeakPolarHBondContact CG1-OD2 3.26Å
4G93Very high91.7Very high42 Ų4268.9 Ų68.943%0.43339%0.387SS..PPolyproline II helixtrans-65155.1177.400000112.5P6 I7 K8G4-P6 VanDerWaalsContact C-CD 3.44Å; G4-P6 VanDerWaalsContact C-N 3.31Å; G4-I7 PolarHBondContact O-N 2.89Å; G4-I7 VanDerWaalsContact O-N 3.1Å; G4-K8 PolarHBondContact O-N 2.87Å
5I93.3Very high92.1Very high93 Ų9367.1 Ų67.148%0.47739%0.391SS..Hα-helixtrans-51.1-43.3178.6-65.4170.1000112.6I7 K8 V9 M82 L83I5-I7 VanDerWaalsContact C-N 3.34Å; I5-I7 PolarHBondContact O-N 2.91Å; I5-K8 WeakPolarHBondContact O-CB 3.23Å; I5-K8 PolarHBondContact O-N 2.94Å; I5-V9 HydrophobicContact CG2-CG2 4.46Å; I5-V9 WeakPolarHBondContact O-CG2 3.49Å; I5-V9 PolarHBondContact O-N 2.88Å; I5-M82 HydrophobicContact CG2-CB 4.19Å; I5-M82 VanDerWaalsContact CG2-O 3.29Å; I5-M82 WeakPolarHBondContact CG2-O 3.29Å; I5-L83 HydrophobicContact CG2-CD2 4.5Å
6P95.2Very high92.5Very high99 Ų9967.2 Ų67.264%0.64339%0.386SS*.Hα-helixtrans-61.4-37.7178.8-25.636.3000114.1G4 V9 L10G4-P6 VanDerWaalsContact C-CD 3.44Å; G4-P6 VanDerWaalsContact C-N 3.31Å; P6-V9 PolarHBondContact O-N 2.96Å; P6-L10 PolarHBondContact O-N 2.78Å
7I96.3Very high92.8Very high28 Ų2868.2 Ų68.214%0.14439%0.393CS..Hα-helixtrans-68.2-39.4177.8-59.2-58000110.4V3 G4 I5 V9 L10 H11 M39V3-I7 HydrophobicContact CB-CB 4.2Å; V3-I7 HydrophobicContact CB-CG2 4.05Å; V3-I7 HydrophobicContact CG1-CG2 4.22Å; V3-I7 HydrophobicContact CG2-CG2 4.47Å; G4-I7 PolarHBondContact O-N 2.89Å; G4-I7 VanDerWaalsContact O-N 3.1Å; I5-I7 VanDerWaalsContact C-N 3.34Å; I5-I7 PolarHBondContact O-N 2.91Å; I7-V9 VanDerWaalsContact C-N 3.31Å; I7-V9 PolarHBondContact O-N 2.96Å; I7-L10 WeakPolarHBondContact O-CB 3.22Å; I7-L10 PolarHBondContact O-N 3.34Å; I7-L10 VanDerWaalsContact O-N 3.11Å; I7-H11 PolarHBondContact O-CD2 3.44Å; I7-H11 PolarHBondContact O-N 3.13Å; I7-M39 HydrophobicContact CD1-CG 3.72Å; I7-M39 HydrophobicContact CD1-SD 4.27Å
8K94.7Very high93.1Very high80 Ų8064.4 Ų64.435%0.34837%0.372SS..Hα-helixtrans-59.2-43172.8-62.2-176.5179.5-177.20112.1V3 G4 I5 L10 H11 D12 M82V3-K8 HydrophobicContact CG2-CD 4.46Å; V3-K8 HydrophobicContact CG2-CG 3.68Å; V3-K8 WeakPolarHBondContact O-CE 3.42Å; G4-K8 PolarHBondContact O-N 2.87Å; I5-K8 WeakPolarHBondContact O-CB 3.23Å; I5-K8 PolarHBondContact O-N 2.94Å; K8-L10 VanDerWaalsContact C-N 3.29Å; K8-L10 PolarHBondContact O-N 2.87Å; K8-H11 PolarHBondContact O-N 2.83Å; K8-D12 PolarHBondContact O-N 2.96Å; K8-M82 HydrophobicContact CB-CG 4.11Å; K8-M82 HydrophobicContact CB-SD 4.49Å; K8-M82 HydrophobicContact CD-CG 4.5Å; K8-M82 HydrophobicContact CD-SD 3.83Å
9V96.1Very high93.4Very high12 Ų1262.6 Ų62.67%0.07336%0.362CS..Hα-helixtrans-68.4-30.5177177.10000111.6I5 P6 I7 D12 A13 L73 L77 M82 L83I5-V9 HydrophobicContact CG2-CG2 4.46Å; I5-V9 WeakPolarHBondContact O-CG2 3.49Å; I5-V9 PolarHBondContact O-N 2.88Å; P6-V9 PolarHBondContact O-N 2.96Å; I7-V9 VanDerWaalsContact C-N 3.31Å; I7-V9 PolarHBondContact O-N 2.96Å; V9-D12 WeakPolarHBondContact O-CB 3.39Å; V9-D12 PolarHBondContact O-N 2.83Å; V9-A13 PolarHBondContact O-N 3.11Å; V9-L73 HydrophobicContact CG1-CD1 3.97Å; V9-L77 HydrophobicContact CG1-CB 4.46Å; V9-L77 HydrophobicContact CG1-CD1 4.42Å; V9-M82 HydrophobicContact CG2-CB 3.9Å; V9-L83 HydrophobicContact CG2-CD2 3.96Å; V9-L83 HydrophobicContact CG2-CG 4.05Å
10L97.1Very high93.6Very high9 Ų959.5 Ų59.55%0.04734%0.344CS..Hα-helixtrans-65.8-42.5172.7179.762000111.4P6 I7 K8 D12 A13 L32 A35 M39 L71 L73P6-L10 PolarHBondContact O-N 2.78Å; I7-L10 WeakPolarHBondContact O-CB 3.22Å; I7-L10 PolarHBondContact O-N 3.34Å; I7-L10 VanDerWaalsContact O-N 3.11Å; K8-L10 VanDerWaalsContact C-N 3.29Å; K8-L10 PolarHBondContact O-N 2.87Å; L10-D12 VanDerWaalsContact C-N 3.34Å; L10-D12 PolarHBondContact O-N 2.75Å; L10-A13 VanDerWaalsContact O-CB 3.24Å; L10-A13 WeakPolarHBondContact O-CB 3.45Å; L10-A13 PolarHBondContact O-N 3.32Å; L10-L32 HydrophobicContact CD1-CD2 4.2Å; L10-A35 HydrophobicContact CD1-CB 4.44Å; L10-A35 HydrophobicContact CD2-CB 4.01Å; L10-A35 HydrophobicContact CG-CB 3.78Å; L10-M39 HydrophobicContact CD2-CG 4.32Å; L10-L71 HydrophobicContact CD1-CD1 4.42Å; L10-L71 HydrophobicContact CD1-CD2 3.9Å; L10-L73 HydrophobicContact CD1-CD2 4.24Å
11H96.6Very high93.9Very high54 Ų5458.4 Ų58.425%0.2534%0.335CS..Hα-helixtrans-63.1-38.3172.3-68.2-65.8000112.4I7 K8 A13 E14 A35 D37I7-H11 PolarHBondContact O-CD2 3.44Å; I7-H11 PolarHBondContact O-N 3.13Å; K8-H11 PolarHBondContact O-N 2.83Å; H11-A13 PolarHBondContact O-N 2.87Å; H11-A13 VanDerWaalsContact O-N 3.08Å; H11-E14 IonicContact CE1-OE1 3.97Å; H11-E14 IonicContact CG-OE1 3.88Å; H11-E14 IonicContact ND1-OE1 2.97Å; H11-E14 PolarHBondContact ND1-OE1 3.26Å; H11-E14 WeakPolarHBondContact O-CB 3.36Å; H11-E14 WeakPolarHBondContact O-CG 3.32Å; H11-E14 PolarHBondContact O-N 2.9Å; H11-A35 PolarHBondContact CE1-O 2.94Å; H11-A35 PolarHBondContact ND1-O 3.11Å; H11-D37 IonicContact NE2-OD1 3.36Å; H11-D37 PolarHBondContact NE2-OD1 2.99Å
12D95.7Very high95.8Very high69 Ų6946.9 Ų46.937%0.36928%0.279SS..Hα-helixtrans-59.3-21.6173.3-70.5-10.3000112.3K8 V9 L10 L77 S80K8-D12 PolarHBondContact O-N 2.96Å; V9-D12 WeakPolarHBondContact O-CB 3.39Å; V9-D12 PolarHBondContact O-N 2.83Å; L10-D12 VanDerWaalsContact C-N 3.34Å; L10-D12 PolarHBondContact O-N 2.75Å; D12-L77 HydrophobicContact CB-CD2 3.87Å; D12-S80 PolarHBondContact OD2-OG 3.39Å
13A97.3Very high96.4Very high0 Ų045.1 Ų45.10%026%0.263CS..THydrogen-bonded Turntrans-83.3-10178.300000114V9 L10 H11 H16 V18 L32 L73 L77V9-A13 PolarHBondContact O-N 3.11Å; L10-A13 VanDerWaalsContact O-CB 3.24Å; L10-A13 WeakPolarHBondContact O-CB 3.45Å; L10-A13 PolarHBondContact O-N 3.32Å; H11-A13 PolarHBondContact O-N 2.87Å; H11-A13 VanDerWaalsContact O-N 3.08Å; A13-H16 WeakPolarHBondContact O-CB 3.29Å; A13-H16 PolarHBondContact O-N 2.94Å; A13-H16 VanDerWaalsContact O-N 3.13Å; A13-H16 PolarHBondContact O-ND1 3.4Å; A13-V18 HydrophobicContact CB-CG1 4.27Å; A13-L32 HydrophobicContact CB-CD2 4.11Å; A13-L73 HydrophobicContact CB-CD1 4.32Å; A13-L73 HydrophobicContact CB-CD2 3.84Å; A13-L73 HydrophobicContact CB-CG 4.48Å; A13-L77 HydrophobicContact CB-CD1 3.52Å
14E97.9Very high96.8Very high67 Ų6746.3 Ų46.331%0.31327%0.273SS..THydrogen-bonded Turntrans-55.7142.8176.1-69.4172.6-172.200110.7H11 H16 L32 A35H11-E14 IonicContact CE1-OE1 3.97Å; H11-E14 IonicContact CG-OE1 3.88Å; H11-E14 IonicContact ND1-OE1 2.97Å; H11-E14 PolarHBondContact ND1-OE1 3.26Å; H11-E14 WeakPolarHBondContact O-CB 3.36Å; H11-E14 WeakPolarHBondContact O-CG 3.32Å; H11-E14 PolarHBondContact O-N 2.9Å; E14-H16 VanDerWaalsContact C-N 3.25Å; E14-H16 PolarHBondContact O-N 2.82Å; E14-H16 PolarHBondContact O-ND1 3.32Å; E14-L32 HydrophobicContact CG-CD2 4.27Å; E14-L32 HydrophobicContact CG-CG 4.41Å; E14-A35 HydrophobicContact CG-CB 4.41Å; E14-A35 PolarHBondContact OE1-N 3.48Å
15G97.6Very high97.1Very high43 Ų4345 Ų4544%0.44326%0.26SS..THydrogen-bonded Turntrans80.3-7.5-174.600000115.4K31 L32G15-K31 VanDerWaalsContact O-CE 3.26Å; G15-K31 WeakPolarHBondContact O-CE 3.08Å; G15-L32 WeakPolarHBondContact CA-O 3.44Å; G15-L32 PolarHBondContact N-O 2.88Å
16H98.1Very high97.3Very high68 Ų6843.6 Ų43.632%0.31525%0.252SS..SBendtrans-105162.7-179-5979.1000112.9A13 E14 V18 K31 L32 P74A13-H16 WeakPolarHBondContact O-CB 3.29Å; A13-H16 PolarHBondContact O-N 2.94Å; A13-H16 VanDerWaalsContact O-N 3.13Å; A13-H16 PolarHBondContact O-ND1 3.4Å; E14-H16 VanDerWaalsContact C-N 3.25Å; E14-H16 PolarHBondContact O-N 2.82Å; E14-H16 PolarHBondContact O-ND1 3.32Å; H16-V18 PolarHBondContact O-N 3.39Å; H16-K31 WeakPolarHBondContact O-CA 3.17Å; H16-L32 PolarHBondContact O-N 2.86Å; H16-P74 HydrophobicContact CB-CG 3.44Å; H16-P74 VanDerWaalsContact CB-CG 3.44Å
17V98.2Very high97.4Very high84 Ų8441 Ų4151%0.50923%0.234SC..EExtended strand (participates in β ladder)trans-74.8122.4171.4178.80000109.4R29 G30V17-R29 HydrophobicContact CG1-CG 4.19Å; V17-G30 CarbonylContact C-O 3.53Å; V17-G30 WeakPolarHBondContact CA-O 3.44Å
18V98.5Very high97.5Very high1 Ų140.6 Ų40.61%0.00623%0.231CC..EExtended strand (participates in β ladder)trans-120.7157.4175.4-57.90000109.5A13 H16 R29 G30 L32 M43 L73A13-V18 HydrophobicContact CB-CG1 4.27Å; H16-V18 PolarHBondContact O-N 3.39Å; V18-R29 WeakPolarHBondContact O-CA 3.5Å; V18-G30 PolarHBondContact N-O 3.21Å; V18-G30 PolarHBondContact O-N 2.97Å; V18-G30 VanDerWaalsContact O-N 3.11Å; V18-L32 HydrophobicContact CG1-CB 4.11Å; V18-L32 HydrophobicContact CG1-CD2 4.35Å; V18-L32 HydrophobicContact CG2-CB 3.87Å; V18-M43 HydrophobicContact CG2-CE 3.48Å; V18-M43 VanDerWaalsContact CG2-CE 3.48Å; V18-M43 HydrophobicContact CG2-SD 4.27Å; V18-L73 HydrophobicContact CG1-CD2 3.95Å
19T98.5Very high97.7Very high29 Ų2944.2 Ų44.218%0.17824%0.243CC..EExtended strand (participates in β ladder)trans-115.4133.6167.4-54.40000108V27 F28 R29 L71 I72T19-V27 HydrophobicContact CG2-CG1 3.49Å; T19-V27 VanDerWaalsContact CG2-CG1 3.49Å; T19-F28 CarbonylContact C-O 3.53Å; T19-F28 VanDerWaalsContact CA-O 3.31Å; T19-F28 WeakPolarHBondContact CA-O 3.47Å; T19-R29 HydrophobicContact CG2-CB 4.42Å; T19-L71 CarbonylContact O-C 3.53Å; T19-L71 WeakPolarHBondContact O-CA 3.33Å; T19-I72 HydrophobicContact CG2-CD1 4.45Å; T19-I72 PolarHBondContact N-O 3.33Å; T19-I72 VanDerWaalsContact N-O 3.09Å; T19-I72 PolarHBondContact O-N 3.08Å
20L98.1Very high97.8Very high0 Ų043.9 Ų43.90%024%0.241CC..EExtended strand (participates in β ladder)trans-130.6147.3172.66894.4000110.5T22 V27 F28 V41 M43 I63 I68 F70 L71L20-T22 HydrophobicContact CD1-CG2 4.17Å; L20-V27 CarbonylContact O-C 3.58Å; L20-V27 WeakPolarHBondContact O-CA 3.16Å; L20-F28 HydrophobicContact CD1-CB 4.17Å; L20-F28 HydrophobicContact CD1-CD2 3.92Å; L20-F28 HydrophobicContact CD1-CG 4.4Å; L20-F28 HydrophobicContact CG-CB 4.06Å; L20-F28 PolarHBondContact N-O 3.05Å; L20-F28 PolarHBondContact O-N 3.16Å; L20-V41 HydrophobicContact CD2-CG2 3.93Å; L20-M43 HydrophobicContact CD2-CE 4.33Å; L20-M43 HydrophobicContact CD2-SD 3.24Å; L20-M43 WeakPolarHBondContact CD2-SD 3.29Å; L20-M43 HydrophobicContact CG-SD 4.34Å; L20-I63 HydrophobicContact CD1-CD1 3.69Å; L20-I63 HydrophobicContact CD2-CD1 4.16Å; L20-I63 HydrophobicContact CG-CD1 4.45Å; L20-I68 HydrophobicContact CB-CG2 4.41Å; L20-F70 WeakPolarHBondContact CA-O 3.49Å; L20-L71 HydrophobicContact CB-CD2 4.08Å; L20-L71 HydrophobicContact CB-CG 3.93Å; L20-L71 HydrophobicContact CD2-CD2 4.36Å
21E98.4Very high97.9Very high37 Ų3747.9 Ų47.917%0.17326%0.258CS..EExtended strand (participates in β ladder)trans-111.1132172.8-170.3-179.915000109.1E26 V27 R69 F70E21-E26 WeakPolarHBondContact CA-O 3.35Å; E21-V27 HydrophobicContact CB-CG2 4.35Å; E21-V27 HydrophobicContact CG-CG2 4.02Å; E21-R69 WeakPolarHBondContact O-CB 3.22Å; E21-R69 PolarHBondContact O-N 2.91Å; E21-R69 IonicContact OE1-CZ 3.28Å; E21-R69 VanDerWaalsContact OE1-CZ 3.28Å; E21-R69 IonicContact OE1-NH1 2.6Å; E21-R69 PolarHBondContact OE1-NH1 3.43Å; E21-R69 IonicContact OE1-NH2 3.79Å; E21-F70 HydrophobicContact CB-CD1 4.26Å; E21-F70 HydrophobicContact CB-CE1 3.72Å; E21-F70 HydrophobicContact CB-CE2 4.17Å; E21-F70 HydrophobicContact CB-CZ 3.66Å; E21-F70 HydrophobicContact CG-CE1 4.33Å; E21-F70 HydrophobicContact CG-CZ 4.46Å; E21-F70 PolarHBondContact N-O 2.92Å; E21-F70 VanDerWaalsContact N-O 3.11Å; E21-F70 WeakPolarHBondContact OE2-CE1 3.41Å; E21-F70 WeakPolarHBondContact OE2-CZ 3.45Å
22T98.2Very high98Very high5 Ų545.3 Ų45.33%0.03125%0.246CC..EExtended strand (participates in β ladder)trans-80.9164.617560.50000111.6L20 S24 G25 E26 F28 I63 K67L20-T22 HydrophobicContact CD1-CG2 4.17Å; T22-S24 PolarHBondContact O-N 3.01Å; T22-S24 PolarHBondContact OG1-OG 3.08Å; T22-G25 PolarHBondContact O-N 3.03Å; T22-E26 PolarHBondContact N-O 2.91Å; T22-E26 WeakPolarHBondContact OG1-CB 2.95Å; T22-E26 PolarHBondContact OG1-N 3.29Å; T22-E26 VanDerWaalsContact OG1-N 3.1Å; T22-E26 PolarHBondContact OG1-O 3.45Å; T22-E26 PolarHBondContact OG1-OE2 3.04Å; T22-F28 HydrophobicContact CG2-CD2 3.95Å; T22-F28 HydrophobicContact CG2-CE2 3.56Å; T22-I63 HydrophobicContact CG2-CG2 4.43Å; T22-K67 CarbonylContact C-O 3.44Å; T22-K67 WeakPolarHBondContact CA-O 3.49Å; T22-K67 WeakPolarHBondContact CB-O 3.4Å
23V98.2Very high98.1Very high83 Ų8345 Ų4550%0.50325%0.247SC..THydrogen-bonded Turntrans-61-28.8175.6-174.50000111.5G25 K67 R69V23-G25 PolarHBondContact O-N 2.84Å; V23-K67 WeakPolarHBondContact CG2-O 2.97Å; V23-K67 PolarHBondContact N-O 2.85Å; V23-R69 PolarHBondContact O-NH2 3.49Å
24S96.7Very high98.1Very high69 Ų6950.3 Ų50.348%0.48327%0.271SS..THydrogen-bonded Turntrans-71.4-12.617331.70000114.2T22 E26T22-S24 PolarHBondContact O-N 3.01Å; T22-S24 PolarHBondContact OG1-OG 3.08Å; S24-E26 PolarHBondContact OG-OE2 2.88Å
25G97.5Very high98.2Very high16 Ų1647.3 Ų47.317%0.16526%0.258CS..SBendtrans86.217.3-178.100000114.2T22 V23T22-G25 PolarHBondContact O-N 3.03Å; V23-G25 PolarHBondContact O-N 2.84Å
26E97.4Very high98.2Very high63 Ų6348.1 Ų48.129%0.29425%0.251SS..  trans-83.8138.1170.1-57.8151.1134.500108.6E21 T22 S24 F28 M48 T49E21-E26 WeakPolarHBondContact CA-O 3.35Å; T22-E26 PolarHBondContact N-O 2.91Å; T22-E26 WeakPolarHBondContact OG1-CB 2.95Å; T22-E26 PolarHBondContact OG1-N 3.29Å; T22-E26 VanDerWaalsContact OG1-N 3.1Å; T22-E26 PolarHBondContact OG1-O 3.45Å; T22-E26 PolarHBondContact OG1-OE2 3.04Å; S24-E26 PolarHBondContact OG-OE2 2.88Å; E26-F28 HydrophobicContact CB-CE2 3.76Å; E26-F28 HydrophobicContact CB-CZ 4.36Å; E26-M48 HydrophobicContact CB-CE 3.94Å; E26-M48 HydrophobicContact CG-CE 3.68Å; E26-T49 WeakPolarHBondContact CA-O 3.39Å
27V98.5Very high98.1Very high44 Ų4449.9 Ų49.927%0.26726%0.262SS..EExtended strand (participates in β ladder)trans-109.3126-179.1179.90000109.1T19 L20 E21 M48 T49T19-V27 HydrophobicContact CG2-CG1 3.49Å; T19-V27 VanDerWaalsContact CG2-CG1 3.49Å; L20-V27 CarbonylContact O-C 3.58Å; L20-V27 WeakPolarHBondContact O-CA 3.16Å; E21-V27 HydrophobicContact CB-CG2 4.35Å; E21-V27 HydrophobicContact CG-CG2 4.02Å; V27-M48 CarbonylContact O-C 3.55Å; V27-M48 WeakPolarHBondContact O-CA 3.33Å; V27-T49 PolarHBondContact N-O 2.99Å; V27-T49 PolarHBondContact O-N 3.11Å
28F98.5Very high98.1Very high19 Ų1950 Ų508%0.08326%0.26CS..EExtended strand (participates in β ladder)trans-112127.5175.6-62.6-99.7000108.8T19 L20 T22 E26 L46 M48 L58 V61 I63T19-F28 CarbonylContact C-O 3.53Å; T19-F28 VanDerWaalsContact CA-O 3.31Å; T19-F28 WeakPolarHBondContact CA-O 3.47Å; L20-F28 HydrophobicContact CD1-CB 4.17Å; L20-F28 HydrophobicContact CD1-CD2 3.92Å; L20-F28 HydrophobicContact CD1-CG 4.4Å; L20-F28 HydrophobicContact CG-CB 4.06Å; L20-F28 PolarHBondContact N-O 3.05Å; L20-F28 PolarHBondContact O-N 3.16Å; T22-F28 HydrophobicContact CG2-CD2 3.95Å; T22-F28 HydrophobicContact CG2-CE2 3.56Å; E26-F28 HydrophobicContact CB-CE2 3.76Å; E26-F28 HydrophobicContact CB-CZ 4.36Å; F28-L46 HydrophobicContact CB-CD2 4Å; F28-L46 HydrophobicContact CD1-CD2 4.32Å; F28-M48 HydrophobicContact CD1-CB 3.93Å; F28-M48 HydrophobicContact CD1-CG 4Å; F28-M48 HydrophobicContact CE1-CB 3.89Å; F28-M48 HydrophobicContact CE1-CG 3.6Å; F28-M48 HydrophobicContact CE2-CG 4.42Å; F28-M48 HydrophobicContact CZ-CG 3.83Å; F28-L58 HydrophobicContact CD1-CD1 4.35Å; F28-L58 HydrophobicContact CE1-CD1 3.92Å; F28-V61 HydrophobicContact CD1-CG2 4.49Å; F28-V61 HydrophobicContact CE1-CG1 4.43Å; F28-I63 HydrophobicContact CB-CD1 4.34Å; F28-I63 HydrophobicContact CD1-CD1 4.08Å; F28-I63 HydrophobicContact CD2-CD1 3.79Å; F28-I63 HydrophobicContact CE1-CD1 4.32Å; F28-I63 HydrophobicContact CE2-CD1 4.06Å; F28-I63 HydrophobicContact CG-CD1 3.81Å; F28-I63 HydrophobicContact CZ-CD1 4.31Å
29R98.5Very high98.1Very high157 Ų15753.4 Ų53.459%0.59228%0.277SS*.EExtended strand (participates in β ladder)trans-124.8120.9173.8-178.6178.2178.9-177.1-0.1109.5V17 V18 T19 L46 I47V17-R29 HydrophobicContact CG1-CG 4.19Å; V18-R29 WeakPolarHBondContact O-CA 3.5Å; T19-R29 HydrophobicContact CG2-CB 4.42Å; R29-L46 CarbonylContact O-C 3.5Å; R29-L46 VanDerWaalsContact O-CA 3.23Å; R29-L46 WeakPolarHBondContact O-CA 3.26Å; R29-I47 PolarHBondContact N-O 3.21Å; R29-I47 PolarHBondContact O-N 2.6Å
30G98.4Very high98.1Very high4 Ų452.7 Ų52.74%0.04127%0.272CS..EExtended strand (participates in β ladder)trans179.5-170.4179.800000112.1V17 V18 M43V17-G30 CarbonylContact C-O 3.53Å; V17-G30 WeakPolarHBondContact CA-O 3.44Å; V18-G30 PolarHBondContact N-O 3.21Å; V18-G30 PolarHBondContact O-N 2.97Å; V18-G30 VanDerWaalsContact O-N 3.11Å; G30-M43 VanDerWaalsContact O-CE 3.29Å; G30-M43 WeakPolarHBondContact O-CE 3.44Å
31K98.4Very high98.1Very high94 Ų9452.7 Ų52.741%0.40927%0.272SS..EExtended strand (participates in β ladder)trans-79.7125.4-177.4-175.7177.4178.6-1780110.6G15 H16 V33 M43 C44G15-K31 VanDerWaalsContact O-CE 3.26Å; G15-K31 WeakPolarHBondContact O-CE 3.08Å; H16-K31 WeakPolarHBondContact O-CA 3.17Å; K31-V33 PolarHBondContact O-N 2.96Å; K31-M43 CarbonylContact O-C 3.59Å; K31-M43 WeakPolarHBondContact O-CA 3.37Å; K31-M43 WeakPolarHBondContact O-CB 3.36Å; K31-C44 PolarHBondContact N-O 2.93Å; K31-C44 PolarHBondContact O-N 3.48Å
32L98.6Very high98.1Very high0 Ų053.1 Ų53.10%027%0.274CS..EExtended strand (participates in β ladder)trans-72.1117.6169-176.361.4000108.8L10 A13 E14 G15 H16 V18 E34 A35 V41 M43L10-L32 HydrophobicContact CD1-CD2 4.2Å; A13-L32 HydrophobicContact CB-CD2 4.11Å; E14-L32 HydrophobicContact CG-CD2 4.27Å; E14-L32 HydrophobicContact CG-CG 4.41Å; G15-L32 WeakPolarHBondContact CA-O 3.44Å; G15-L32 PolarHBondContact N-O 2.88Å; H16-L32 PolarHBondContact O-N 2.86Å; V18-L32 HydrophobicContact CG1-CB 4.11Å; V18-L32 HydrophobicContact CG1-CD2 4.35Å; V18-L32 HydrophobicContact CG2-CB 3.87Å; L32-E34 WeakPolarHBondContact CD1-O 3.37Å; L32-A35 HydrophobicContact CD2-CB 4.31Å; L32-V41 HydrophobicContact CD1-CB 3.76Å; L32-V41 HydrophobicContact CD1-CG1 3.86Å; L32-M43 HydrophobicContact CD1-CG 4.12Å
33V98.4Very high98.1Very high62 Ų6252.9 Ų52.938%0.37627%0.272SS..EExtended strand (participates in β ladder)trans-88.6-46.3178.9178.20000109.9K31 H42 C44K31-V33 PolarHBondContact O-N 2.96Å; V33-H42 HydrophobicContact CB-CB 4.42Å; V33-H42 WeakPolarHBondContact CB-ND1 3.33Å; V33-H42 WeakPolarHBondContact CB-O 3.36Å; V33-H42 WeakPolarHBondContact CG1-ND1 3.24Å; V33-H42 PolarHBondContact N-O 3.03Å; V33-C44 HydrophobicContact CG2-CB 3.87Å
34E98.4Very high98.1Very high111 Ų11149.9 Ų49.952%0.51925%0.254SS..EExtended strand (participates in β ladder)trans-152.6141.5-176.6-175.1175.6-170.400109.6L32 V41 H42L32-E34 WeakPolarHBondContact CD1-O 3.37Å; E34-V41 WeakPolarHBondContact O-CA 3.31Å; E34-H42 HydrophobicContact CB-CB 4.24Å; E34-H42 PolarHBondContact N-O 2.89Å; E34-H42 PolarHBondContact O-N 3.09Å
35A98.3Very high98.1Very high4 Ų452.6 Ų52.63%0.03326%0.264CS..EExtended strand (participates in β ladder)trans-122.3136169.500000110.4L10 H11 E14 L32 V41L10-A35 HydrophobicContact CD1-CB 4.44Å; L10-A35 HydrophobicContact CD2-CB 4.01Å; L10-A35 HydrophobicContact CG-CB 3.78Å; H11-A35 PolarHBondContact CE1-O 2.94Å; H11-A35 PolarHBondContact ND1-O 3.11Å; E14-A35 HydrophobicContact CG-CB 4.41Å; E14-A35 PolarHBondContact OE1-N 3.48Å; L32-A35 HydrophobicContact CD2-CB 4.31Å; A35-V41 HydrophobicContact CB-CG1 4.29Å
36E98Very high98.1Very high61 Ų6152 Ų5229%0.28526%0.256SS..  trans-95.9160.9174.6-67.3174.3-138.400111.7N38 M39 N40 Y62E36-N38 VanDerWaalsContact CB-OD1 3.25Å; E36-N38 WeakPolarHBondContact CB-OD1 3.4Å; E36-N38 PolarHBondContact O-N 2.64Å; E36-N38 VanDerWaalsContact O-N 3.09Å; E36-N38 PolarHBondContact OE2-ND2 3.24Å; E36-N38 PolarHBondContact OE2-OD1 2.94Å; E36-M39 WeakPolarHBondContact O-CA 3.46Å; E36-M39 PolarHBondContact O-N 2.69Å; E36-N40 HydrophobicContact CB-CB 4.12Å; E36-N40 HydrophobicContact CG-CB 4.17Å; E36-N40 PolarHBondContact N-O 3.49Å; E36-N40 WeakPolarHBondContact OE1-CB 3.43Å; E36-N40 PolarHBondContact OE2-ND2 2.95Å; E36-Y62 PolarHBondContact OE1-OH 3.09Å
37D97.4Very high98.2Very high104 Ų10452.9 Ų52.956%0.55626%0.262SS*.THydrogen-bonded Turntrans-56.9-27.3176.9-72.8-6.1000113.9V3 H11 M39V3-D37 HydrophobicContact CG1-CB 4.29Å; V3-D37 VanDerWaalsContact CG1-CG 3.49Å; V3-D37 WeakPolarHBondContact CG1-OD1 3.48Å; V3-D37 WeakPolarHBondContact CG1-OD2 3.26Å; H11-D37 IonicContact NE2-OD1 3.36Å; H11-D37 PolarHBondContact NE2-OD1 2.99Å; D37-M39 VanDerWaalsContact C-N 3.26Å
38N97.1Very high98.1Very high86 Ų8651.8 Ų51.846%0.4626%0.255SS..THydrogen-bonded Turntrans-87.78.4177.862.622.2000112.9E36 N40E36-N38 VanDerWaalsContact CB-OD1 3.25Å; E36-N38 WeakPolarHBondContact CB-OD1 3.4Å; E36-N38 PolarHBondContact O-N 2.64Å; E36-N38 VanDerWaalsContact O-N 3.09Å; E36-N38 PolarHBondContact OE2-ND2 3.24Å; E36-N38 PolarHBondContact OE2-OD1 2.94Å; N38-N40 VanDerWaalsContact C-N 3.26Å; N38-N40 PolarHBondContact ND2-ND2 3.3Å; N38-N40 PolarHBondContact O-N 3.12Å; N38-N40 VanDerWaalsContact OD1-CB 3.26Å; N38-N40 WeakPolarHBondContact OD1-CB 3.41Å; N38-N40 PolarHBondContact OD1-N 3.08Å; N38-N40 PolarHBondContact OD1-ND2 3.24Å; N38-N40 VanDerWaalsContact OD1-ND2 3.12Å; N38-N40 PolarHBondContact OD1-OD1 3.21Å
39M97.9Very high98.1Very high74 Ų7453.1 Ų53.137%0.36526%0.264SS..  trans65.314.5-175.2-52.1-173.5-60.600115.4I7 L10 E36 D37 V41 G65 I68I7-M39 HydrophobicContact CD1-CG 3.72Å; I7-M39 HydrophobicContact CD1-SD 4.27Å; L10-M39 HydrophobicContact CD2-CG 4.32Å; E36-M39 WeakPolarHBondContact O-CA 3.46Å; E36-M39 PolarHBondContact O-N 2.69Å; D37-M39 VanDerWaalsContact C-N 3.26Å; M39-V41 PolarHBondContact O-N 2.99Å; M39-G65 WeakPolarHBondContact O-CA 3.49Å; M39-I68 VanDerWaalsContact O-CD1 3.28Å; M39-I68 WeakPolarHBondContact O-CD1 3.4Å
40N98.3Very high98.1Very high13 Ų1347.3 Ų47.37%0.0725%0.248CC..  trans-61.1139.2163.5-62.3-23.3000108.5E36 N38 Y62 I63 R64 G65E36-N40 HydrophobicContact CB-CB 4.12Å; E36-N40 HydrophobicContact CG-CB 4.17Å; E36-N40 PolarHBondContact N-O 3.49Å; E36-N40 WeakPolarHBondContact OE1-CB 3.43Å; E36-N40 PolarHBondContact OE2-ND2 2.95Å; N38-N40 VanDerWaalsContact C-N 3.26Å; N38-N40 PolarHBondContact ND2-ND2 3.3Å; N38-N40 PolarHBondContact O-N 3.12Å; N38-N40 VanDerWaalsContact OD1-CB 3.26Å; N38-N40 WeakPolarHBondContact OD1-CB 3.41Å; N38-N40 PolarHBondContact OD1-N 3.08Å; N38-N40 PolarHBondContact OD1-ND2 3.24Å; N38-N40 VanDerWaalsContact OD1-ND2 3.12Å; N38-N40 PolarHBondContact OD1-OD1 3.21Å; N40-Y62 HydrophobicContact CB-CE1 4.48Å; N40-Y62 HydrophobicContact CB-CE2 4.21Å; N40-Y62 VanDerWaalsContact CB-OH 3.29Å; N40-Y62 WeakPolarHBondContact CB-OH 3.16Å; N40-Y62 PolarHBondContact ND2-OH 2.86Å; N40-I63 WeakPolarHBondContact CA-O 3.24Å; N40-R64 WeakPolarHBondContact OD1-CA 3.38Å; N40-G65 PolarHBondContact OD1-N 2.85Å
41V98.4Very high97.9Very high1 Ų157.4 Ų57.41%0.00629%0.285CS..EExtended strand (participates in β ladder)trans-131.4137.4-177.8-63.60000110.6L20 L32 E34 A35 M39 M43 Y62 I63 I68L20-V41 HydrophobicContact CD2-CG2 3.93Å; L32-V41 HydrophobicContact CD1-CB 3.76Å; L32-V41 HydrophobicContact CD1-CG1 3.86Å; E34-V41 WeakPolarHBondContact O-CA 3.31Å; A35-V41 HydrophobicContact CB-CG1 4.29Å; M39-V41 PolarHBondContact O-N 2.99Å; V41-M43 HydrophobicContact CG2-CG 4.44Å; V41-M43 HydrophobicContact CG2-SD 4.5Å; V41-Y62 WeakPolarHBondContact O-CA 3.43Å; V41-I63 HydrophobicContact CG2-CB 3.86Å; V41-I63 PolarHBondContact N-O 3.26Å; V41-I63 PolarHBondContact O-N 3.01Å; V41-I68 HydrophobicContact CG1-CD1 4.17Å; V41-I68 HydrophobicContact CG2-CD1 3.82Å
42H98.5Very high97.8Very high46 Ų4657.5 Ų57.521%0.21329%0.29CS..EExtended strand (participates in β ladder)trans-104133.2166-174.9-122.6000108.9V33 E34 V61 Y62V33-H42 HydrophobicContact CB-CB 4.42Å; V33-H42 WeakPolarHBondContact CB-ND1 3.33Å; V33-H42 WeakPolarHBondContact CB-O 3.36Å; V33-H42 WeakPolarHBondContact CG1-ND1 3.24Å; V33-H42 PolarHBondContact N-O 3.03Å; E34-H42 HydrophobicContact CB-CB 4.24Å; E34-H42 PolarHBondContact N-O 2.89Å; E34-H42 PolarHBondContact O-N 3.09Å; H42-V61 PolarHBondContact CD2-O 3.49Å; H42-V61 VanDerWaalsContact CD2-O 3.32Å; H42-Y62 HydrophobicContact CB-CD2 4.23Å
43M98.4Very high97.7Very high0 Ų060 Ų600%032%0.316CS..EExtended strand (participates in β ladder)trans-137.6155-178-62-17870.400111.3V18 L20 G30 K31 L32 V41 L46 Q60 V61V18-M43 HydrophobicContact CG2-CE 3.48Å; V18-M43 VanDerWaalsContact CG2-CE 3.48Å; V18-M43 HydrophobicContact CG2-SD 4.27Å; L20-M43 HydrophobicContact CD2-CE 4.33Å; L20-M43 HydrophobicContact CD2-SD 3.24Å; L20-M43 WeakPolarHBondContact CD2-SD 3.29Å; L20-M43 HydrophobicContact CG-SD 4.34Å; G30-M43 VanDerWaalsContact O-CE 3.29Å; G30-M43 WeakPolarHBondContact O-CE 3.44Å; K31-M43 CarbonylContact O-C 3.59Å; K31-M43 WeakPolarHBondContact O-CA 3.37Å; K31-M43 WeakPolarHBondContact O-CB 3.36Å; L32-M43 HydrophobicContact CD1-CG 4.12Å; V41-M43 HydrophobicContact CG2-CG 4.44Å; V41-M43 HydrophobicContact CG2-SD 4.5Å; M43-L46 HydrophobicContact CB-CD1 4.02Å; M43-L46 HydrophobicContact CB-CD2 3.62Å; M43-L46 HydrophobicContact CB-CG 4.1Å; M43-L46 HydrophobicContact CE-CD2 3.57Å; M43-L46 HydrophobicContact CE-CG 4.45Å; M43-L46 HydrophobicContact CG-CD2 4.31Å; M43-L46 HydrophobicContact SD-CD2 3.73Å; M43-Q60 WeakPolarHBondContact O-CA 3.28Å; M43-V61 HydrophobicContact CB-CG2 3.88Å; M43-V61 PolarHBondContact N-O 3.37Å; M43-V61 PolarHBondContact O-N 3.31Å
44C98.2Very high97.7Very high19 Ų1965.9 Ų65.913%0.12833%0.331CS..EExtended strand (participates in β ladder)trans-132163.617573.40000112.5K31 V33 L46 Q59 Q60K31-C44 PolarHBondContact N-O 2.93Å; K31-C44 PolarHBondContact O-N 3.48Å; V33-C44 HydrophobicContact CG2-CB 3.87Å; C44-L46 VanDerWaalsContact C-CD1 3.44Å; C44-Q59 CarbonylContact C-O 3.56Å; C44-Q59 WeakPolarHBondContact CA-O 3.47Å; C44-Q60 HydrophobicContact CB-CG 4.32Å
45D97.8Very high97.6Very high126 Ų12665.2 Ų65.267%0.67434%0.335SS*.EExtended strand (participates in β ladder)trans51.261.5176.1-54.3-53000112.4Q59D45-Q59 PolarHBondContact N-O 3.11Å
46L97.1Very high97.6Very high3 Ų367.2 Ų67.22%0.01635%0.349CS..EExtended strand (participates in β ladder)trans-108.2151.2-170.7-51.896.2000113.5F28 R29 M43 C44 N57 L58 V61F28-L46 HydrophobicContact CB-CD2 4Å; F28-L46 HydrophobicContact CD1-CD2 4.32Å; R29-L46 CarbonylContact O-C 3.5Å; R29-L46 VanDerWaalsContact O-CA 3.23Å; R29-L46 WeakPolarHBondContact O-CA 3.26Å; M43-L46 HydrophobicContact CB-CD1 4.02Å; M43-L46 HydrophobicContact CB-CD2 3.62Å; M43-L46 HydrophobicContact CB-CG 4.1Å; M43-L46 HydrophobicContact CE-CD2 3.57Å; M43-L46 HydrophobicContact CE-CG 4.45Å; M43-L46 HydrophobicContact CG-CD2 4.31Å; M43-L46 HydrophobicContact SD-CD2 3.73Å; C44-L46 VanDerWaalsContact C-CD1 3.44Å; L46-N57 WeakPolarHBondContact O-CA 3.37Å; L46-L58 HydrophobicContact CB-CB 4.49Å; L46-L58 PolarHBondContact N-O 2.73Å; L46-L58 PolarHBondContact O-N 3.11Å; L46-V61 HydrophobicContact CD1-CB 4.44Å; L46-V61 HydrophobicContact CD1-CG1 4.21Å; L46-V61 HydrophobicContact CD1-CG2 3.7Å; L46-V61 HydrophobicContact CD2-CG2 3.53Å; L46-V61 HydrophobicContact CG-CG2 4.26Å
47I98.2Very high97.6Very high82 Ų8270.9 Ų70.942%0.42137%0.37SS..EExtended strand (participates in β ladder)trans-106.3118.1158.7-54.9174.9000107.1R29 T55 S56R29-I47 PolarHBondContact N-O 3.21Å; R29-I47 PolarHBondContact O-N 2.6Å; I47-T55 HydrophobicContact CG2-CG2 4.32Å; I47-S56 WeakPolarHBondContact CA-O 3.4Å
48M98.1Very high97.6Very high21 Ų2168.7 Ų68.710%0.10336%0.358CS..EExtended strand (participates in β ladder)trans-91.2133.8168.3177.9-138.116300108.8E26 V27 F28 S50 T55 S56 L58E26-M48 HydrophobicContact CB-CE 3.94Å; E26-M48 HydrophobicContact CG-CE 3.68Å; V27-M48 CarbonylContact O-C 3.55Å; V27-M48 WeakPolarHBondContact O-CA 3.33Å; F28-M48 HydrophobicContact CD1-CB 3.93Å; F28-M48 HydrophobicContact CD1-CG 4Å; F28-M48 HydrophobicContact CE1-CB 3.89Å; F28-M48 HydrophobicContact CE1-CG 3.6Å; F28-M48 HydrophobicContact CE2-CG 4.42Å; F28-M48 HydrophobicContact CZ-CG 3.83Å; M48-S50 WeakPolarHBondContact CE-OG 3.19Å; M48-T55 CarbonylContact O-C 3.59Å; M48-T55 WeakPolarHBondContact O-CA 3.06Å; M48-S56 PolarHBondContact N-O 3.36Å; M48-S56 PolarHBondContact O-N 3.41Å; M48-L58 HydrophobicContact CB-CD1 3.73Å; M48-L58 HydrophobicContact CB-CG 4.35Å; M48-L58 HydrophobicContact CG-CD1 4.43Å
49T98.3Very high97.6Very high47 Ų4772.6 Ų72.629%0.28837%0.374SS..EExtended strand (participates in β ladder)trans-112.6113.8169.3-50.80000108.6E26 V27 R54 T55E26-T49 WeakPolarHBondContact CA-O 3.39Å; V27-T49 PolarHBondContact N-O 2.99Å; V27-T49 PolarHBondContact O-N 3.11Å; T49-R54 CarbonylContact C-O 3.52Å; T49-R54 WeakPolarHBondContact CA-O 3.06Å; T49-T55 HydrophobicContact CG2-CG2 4.21Å
50S97Very high97.6Very high36 Ų3675.5 Ų75.525%0.25239%0.386SS..  trans-66.2161.1173.5-69.70000111.1M48 D52 G53 R54M48-S50 WeakPolarHBondContact CE-OG 3.19Å; S50-D52 WeakPolarHBondContact CB-OD1 3.49Å; S50-D52 PolarHBondContact O-N 2.87Å; S50-D52 VanDerWaalsContact O-N 3.16Å; S50-G53 WeakPolarHBondContact O-CA 3.48Å; S50-G53 PolarHBondContact O-N 3.23Å; S50-R54 PolarHBondContact N-O 2.84Å
51R95.8Very high97.6Very high216 Ų21676 Ų7682%0.81539%0.39SS*.THydrogen-bonded Turntrans-60-26.1178.1-172.5177.1178.2-169.1-0.5113.6G53R51-G53 PolarHBondContact O-N 3.1Å
52D96Very high97.6Very high96 Ų9682.4 Ų82.451%0.51342%0.415SS..THydrogen-bonded Turntrans-80.41.9174.866.6-9.1000113.4S50 R54S50-D52 WeakPolarHBondContact CB-OD1 3.49Å; S50-D52 PolarHBondContact O-N 2.87Å; S50-D52 VanDerWaalsContact O-N 3.16Å; D52-R54 VanDerWaalsContact C-N 3.32Å; D52-R54 WeakPolarHBondContact OD1-CB 3.4Å; D52-R54 PolarHBondContact OD1-N 3.23Å; D52-R54 VanDerWaalsContact OD1-N 3.11Å; D52-R54 WeakPolarHBondContact OD2-CD 3.08Å; D52-R54 WeakPolarHBondContact OD2-CG 3.39Å; D52-R54 IonicContact OD2-CZ 3.48Å; D52-R54 IonicContact OD2-NE 3.32Å; D52-R54 PolarHBondContact OD2-NE 2.95Å; D52-R54 IonicContact OD2-NH1 3.4Å; D52-R54 PolarHBondContact OD2-NH1 2.79Å
53G96.2Very high97.5Very high52 Ų5281 Ų8154%0.53641%0.408SS..SBendtrans84.1-1.1-179.700000114.5S50 R51S50-G53 WeakPolarHBondContact O-CA 3.48Å; S50-G53 PolarHBondContact O-N 3.23Å; R51-G53 PolarHBondContact O-N 3.1Å
54R97.5Very high97.5Very high185 Ų18588.3 Ų88.370%0.69844%0.436SS*.  trans-70.4140.1175.6-66.2-179.1-176.6156-2.6110.4T49 S50 D52T49-R54 CarbonylContact C-O 3.52Å; T49-R54 WeakPolarHBondContact CA-O 3.06Å; S50-R54 PolarHBondContact N-O 2.84Å; D52-R54 VanDerWaalsContact C-N 3.32Å; D52-R54 WeakPolarHBondContact OD1-CB 3.4Å; D52-R54 PolarHBondContact OD1-N 3.23Å; D52-R54 VanDerWaalsContact OD1-N 3.11Å; D52-R54 WeakPolarHBondContact OD2-CD 3.08Å; D52-R54 WeakPolarHBondContact OD2-CG 3.39Å; D52-R54 IonicContact OD2-CZ 3.48Å; D52-R54 IonicContact OD2-NE 3.32Å; D52-R54 PolarHBondContact OD2-NE 2.95Å; D52-R54 IonicContact OD2-NH1 3.4Å; D52-R54 PolarHBondContact OD2-NH1 2.79Å
55T97.8Very high97.5Very high98 Ų9887.4 Ų87.460%0.60143%0.43SS*.EExtended strand (participates in β ladder)trans-108.1144.2178.454.40000111.2I47 M48 T49I47-T55 HydrophobicContact CG2-CG2 4.32Å; M48-T55 CarbonylContact O-C 3.59Å; M48-T55 WeakPolarHBondContact O-CA 3.06Å; T49-T55 HydrophobicContact CG2-CG2 4.21Å
56S97.4Very high97.5Very high46 Ų4685 Ų8532%0.32242%0.424SS..EExtended strand (participates in β ladder)trans-138.9142.2173.959.10000110.1I47 M48I47-S56 WeakPolarHBondContact CA-O 3.4Å; M48-S56 PolarHBondContact N-O 3.36Å; M48-S56 PolarHBondContact O-N 3.41Å
57N97.8Very high97.6Very high137 Ų13790.9 Ų90.973%0.73345%0.449SS*.EExtended strand (participates in β ladder)trans-89.8131.2175-65.3-35.4000109.1L46L46-N57 WeakPolarHBondContact O-CA 3.37Å
58L97.2Very high97.6Very high58 Ų5887.9 Ų87.930%0.30443%0.434SS..EExtended strand (participates in β ladder)trans-125.8133.4179.8-57.9176000109F28 L46 M48 V61F28-L58 HydrophobicContact CD1-CD1 4.35Å; F28-L58 HydrophobicContact CE1-CD1 3.92Å; L46-L58 HydrophobicContact CB-CB 4.49Å; L46-L58 PolarHBondContact N-O 2.73Å; L46-L58 PolarHBondContact O-N 3.11Å; M48-L58 HydrophobicContact CB-CD1 3.73Å; M48-L58 HydrophobicContact CB-CG 4.35Å; M48-L58 HydrophobicContact CG-CD1 4.43Å; L58-V61 HydrophobicContact CB-CG1 4.03Å; L58-V61 HydrophobicContact CD1-CG1 3.63Å; L58-V61 HydrophobicContact CG-CG1 4.46Å
59Q97.7Very high97.6Very high169 Ų16993.2 Ų93.279%0.7945%0.452SS*.EExtended strand (participates in β ladder)trans-74.9-45.6-179.1-69.3-178.9-4.300111.9C44 D45C44-Q59 CarbonylContact C-O 3.56Å; C44-Q59 WeakPolarHBondContact CA-O 3.47Å; D45-Q59 PolarHBondContact N-O 3.11Å
60Q97.7Very high97.6Very high135 Ų13595 Ų9563%0.63146%0.456SS*.EExtended strand (participates in β ladder)trans-144.5144-179.9-70.2-177.4-38.100109.9M43 C44M43-Q60 WeakPolarHBondContact O-CA 3.28Å; C44-Q60 HydrophobicContact CB-CG 4.32Å
61V97.8Very high97.6Very high24 Ų2495.3 Ų95.315%0.14546%0.455CS..EExtended strand (participates in β ladder)trans-141148.1172-60.70000110.5F28 H42 M43 L46 L58 I63F28-V61 HydrophobicContact CD1-CG2 4.49Å; F28-V61 HydrophobicContact CE1-CG1 4.43Å; H42-V61 PolarHBondContact CD2-O 3.49Å; H42-V61 VanDerWaalsContact CD2-O 3.32Å; M43-V61 HydrophobicContact CB-CG2 3.88Å; M43-V61 PolarHBondContact N-O 3.37Å; M43-V61 PolarHBondContact O-N 3.31Å; L46-V61 HydrophobicContact CD1-CB 4.44Å; L46-V61 HydrophobicContact CD1-CG1 4.21Å; L46-V61 HydrophobicContact CD1-CG2 3.7Å; L46-V61 HydrophobicContact CD2-CG2 3.53Å; L46-V61 HydrophobicContact CG-CG2 4.26Å; L58-V61 HydrophobicContact CB-CG1 4.03Å; L58-V61 HydrophobicContact CD1-CG1 3.63Å; L58-V61 HydrophobicContact CG-CG1 4.46Å; V61-I63 HydrophobicContact CB-CG1 4.48Å; V61-I63 HydrophobicContact CG2-CD1 4.09Å; V61-I63 HydrophobicContact CG2-CG1 4.16Å
62Y98.2Very high97.8Very high134 Ų13489.6 Ų89.653%0.52544%0.44SS..EExtended strand (participates in β ladder)trans-119.2121.3167-177-96.4000108.7E36 N40 V41 H42E36-Y62 PolarHBondContact OE1-OH 3.09Å; N40-Y62 HydrophobicContact CB-CE1 4.48Å; N40-Y62 HydrophobicContact CB-CE2 4.21Å; N40-Y62 VanDerWaalsContact CB-OH 3.29Å; N40-Y62 WeakPolarHBondContact CB-OH 3.16Å; N40-Y62 PolarHBondContact ND2-OH 2.86Å; V41-Y62 WeakPolarHBondContact O-CA 3.43Å; H42-Y62 HydrophobicContact CB-CD2 4.23Å
63I97.8Very high97.8Very high16 Ų1687.2 Ų87.28%0.08243%0.427CS..EExtended strand (participates in β ladder)trans-117.7124.8-175.3-57.5177.7000108.7L20 T22 F28 N40 V41 V61 G65 I68L20-I63 HydrophobicContact CD1-CD1 3.69Å; L20-I63 HydrophobicContact CD2-CD1 4.16Å; L20-I63 HydrophobicContact CG-CD1 4.45Å; T22-I63 HydrophobicContact CG2-CG2 4.43Å; F28-I63 HydrophobicContact CB-CD1 4.34Å; F28-I63 HydrophobicContact CD1-CD1 4.08Å; F28-I63 HydrophobicContact CD2-CD1 3.79Å; F28-I63 HydrophobicContact CE1-CD1 4.32Å; F28-I63 HydrophobicContact CE2-CD1 4.06Å; F28-I63 HydrophobicContact CG-CD1 3.81Å; F28-I63 HydrophobicContact CZ-CD1 4.31Å; N40-I63 WeakPolarHBondContact CA-O 3.24Å; V41-I63 HydrophobicContact CG2-CB 3.86Å; V41-I63 PolarHBondContact N-O 3.26Å; V41-I63 PolarHBondContact O-N 3.01Å; V61-I63 HydrophobicContact CB-CG1 4.48Å; V61-I63 HydrophobicContact CG2-CD1 4.09Å; V61-I63 HydrophobicContact CG2-CG1 4.16Å; I63-G65 PolarHBondContact O-N 3.38Å; I63-I68 HydrophobicContact CG2-CD1 4.38Å; I63-I68 HydrophobicContact CG2-CG1 3.9Å
64R98.3Very high97.9Very high154 Ų15486.2 Ų86.258%0.58141%0.411SS*.  trans-66.5131.2175.9-177.4179.3174.486.10.2110.5N40 S66 K67N40-R64 WeakPolarHBondContact OD1-CA 3.38Å; R64-S66 VanDerWaalsContact C-N 3.27Å; R64-S66 WeakPolarHBondContact CD-OG 3.25Å; R64-S66 PolarHBondContact NE-OG 3.06Å; R64-S66 PolarHBondContact O-N 3.06Å; R64-K67 HydrophobicContact CB-CG 4.37Å; R64-K67 WeakPolarHBondContact O-CA 3.45Å; R64-K67 WeakPolarHBondContact O-CB 3.38Å; R64-K67 PolarHBondContact O-N 2.87Å
65G98.1Very high97.8Very high1 Ų183.5 Ų83.51%0.0141%0.41CS..G310 helixtrans-58.6-34.6-176.500000114.5M39 N40 I63 K67 I68M39-G65 WeakPolarHBondContact O-CA 3.49Å; N40-G65 PolarHBondContact OD1-N 2.85Å; I63-G65 PolarHBondContact O-N 3.38Å; G65-K67 PolarHBondContact O-N 3.18Å; G65-I68 PolarHBondContact O-N 2.81Å
66S98.2Very high97.6Very high76 Ų7685.2 Ų85.253%0.53141%0.413SS..G310 helixtrans-67.1-6.4175.275.50000114.3R64R64-S66 VanDerWaalsContact C-N 3.27Å; R64-S66 WeakPolarHBondContact CD-OG 3.25Å; R64-S66 PolarHBondContact NE-OG 3.06Å; R64-S66 PolarHBondContact O-N 3.06Å
67K98.2Very high97.5Very high126 Ų12684 Ų8455%0.54840%0.403SS..G310 helixtrans-106.71.9175.9-61-61.8-173177.80112.4T22 V23 R64 G65T22-K67 CarbonylContact C-O 3.44Å; T22-K67 WeakPolarHBondContact CA-O 3.49Å; T22-K67 WeakPolarHBondContact CB-O 3.4Å; V23-K67 WeakPolarHBondContact CG2-O 2.97Å; V23-K67 PolarHBondContact N-O 2.85Å; R64-K67 HydrophobicContact CB-CG 4.37Å; R64-K67 WeakPolarHBondContact O-CA 3.45Å; R64-K67 WeakPolarHBondContact O-CB 3.38Å; R64-K67 PolarHBondContact O-N 2.87Å; G65-K67 PolarHBondContact O-N 3.18Å
68I98.3Very high97.2Very high19 Ų1984.4 Ų84.410%0.09740%0.398CS..EExtended strand (participates in β ladder)trans-90.4131175.7-55.8178.3000109.2L20 M39 V41 I63 G65 L71L20-I68 HydrophobicContact CB-CG2 4.41Å; M39-I68 VanDerWaalsContact O-CD1 3.28Å; M39-I68 WeakPolarHBondContact O-CD1 3.4Å; V41-I68 HydrophobicContact CG1-CD1 4.17Å; V41-I68 HydrophobicContact CG2-CD1 3.82Å; I63-I68 HydrophobicContact CG2-CD1 4.38Å; I63-I68 HydrophobicContact CG2-CG1 3.9Å; G65-I68 PolarHBondContact O-N 2.81Å; I68-L71 HydrophobicContact CG2-CD1 3.78Å; I68-L71 HydrophobicContact CG2-CG 4.07Å
69R98.1Very high96.8Very high132 Ų13286.6 Ų86.650%0.49841%0.41SS..EExtended strand (participates in β ladder)trans-86.7-50.8173.9-171-175.9-65.3163.59.7111E21 V23E21-R69 WeakPolarHBondContact O-CB 3.22Å; E21-R69 PolarHBondContact O-N 2.91Å; E21-R69 IonicContact OE1-CZ 3.28Å; E21-R69 VanDerWaalsContact OE1-CZ 3.28Å; E21-R69 IonicContact OE1-NH1 2.6Å; E21-R69 PolarHBondContact OE1-NH1 3.43Å; E21-R69 IonicContact OE1-NH2 3.79Å; V23-R69 PolarHBondContact O-NH2 3.49Å
70F98.3Very high96.3Very high85 Ų8578.9 Ų78.937%0.37338%0.375SS..EExtended strand (participates in β ladder)trans-156.2163.7173.663.4-95.9000110.9L20 E21 I72L20-F70 WeakPolarHBondContact CA-O 3.49Å; E21-F70 HydrophobicContact CB-CD1 4.26Å; E21-F70 HydrophobicContact CB-CE1 3.72Å; E21-F70 HydrophobicContact CB-CE2 4.17Å; E21-F70 HydrophobicContact CB-CZ 3.66Å; E21-F70 HydrophobicContact CG-CE1 4.33Å; E21-F70 HydrophobicContact CG-CZ 4.46Å; E21-F70 PolarHBondContact N-O 2.92Å; E21-F70 VanDerWaalsContact N-O 3.11Å; E21-F70 WeakPolarHBondContact OE2-CE1 3.41Å; E21-F70 WeakPolarHBondContact OE2-CZ 3.45Å; F70-I72 HydrophobicContact CD2-CG1 4.14Å; F70-I72 HydrophobicContact CE2-CD1 4.05Å; F70-I72 HydrophobicContact CE2-CG1 3.94Å
71L98.1Very high95.7Very high43 Ų4376.6 Ų76.623%0.22537%0.372CS..EExtended strand (participates in β ladder)trans-120.4144.7169-59.9101.2000110.2L10 T19 L20 I68 L73L10-L71 HydrophobicContact CD1-CD1 4.42Å; L10-L71 HydrophobicContact CD1-CD2 3.9Å; T19-L71 CarbonylContact O-C 3.53Å; T19-L71 WeakPolarHBondContact O-CA 3.33Å; L20-L71 HydrophobicContact CB-CD2 4.08Å; L20-L71 HydrophobicContact CB-CG 3.93Å; L20-L71 HydrophobicContact CD2-CD2 4.36Å; I68-L71 HydrophobicContact CG2-CD1 3.78Å; I68-L71 HydrophobicContact CG2-CG 4.07Å; L71-L73 HydrophobicContact CB-CD2 3.99Å
72I98.3Very high95.1Very high95 Ų9578.9 Ų78.949%0.48738%0.381SS..EExtended strand (participates in β ladder)trans-105.6116.8167-56.6172000106.3T19 F70T19-I72 HydrophobicContact CG2-CD1 4.45Å; T19-I72 PolarHBondContact N-O 3.33Å; T19-I72 VanDerWaalsContact N-O 3.09Å; T19-I72 PolarHBondContact O-N 3.08Å; F70-I72 HydrophobicContact CD2-CG1 4.14Å; F70-I72 HydrophobicContact CE2-CD1 4.05Å; F70-I72 HydrophobicContact CE2-CG1 3.94Å
73L97.5Very high94.4Very high47 Ų4777 Ų7725%0.24638%0.38CS..  trans-99.9161.4-178.3-51.6-177000110.8V9 L10 A13 V18 L71 L77V9-L73 HydrophobicContact CG1-CD1 3.97Å; L10-L73 HydrophobicContact CD1-CD2 4.24Å; A13-L73 HydrophobicContact CB-CD1 4.32Å; A13-L73 HydrophobicContact CB-CD2 3.84Å; A13-L73 HydrophobicContact CB-CG 4.48Å; V18-L73 HydrophobicContact CG1-CD2 3.95Å; L71-L73 HydrophobicContact CB-CD2 3.99Å; L73-L77 HydrophobicContact CB-CD1 3.92Å; L73-L77 HydrophobicContact CD1-CD1 4.02Å
74P97.3Very high93.7Very high30 Ų3083 Ų8320%0.19541%0.405CS..  trans-58.5140175.6-21.529.3000113H16 M76 L77H16-P74 HydrophobicContact CB-CG 3.44Å; H16-P74 VanDerWaalsContact CB-CG 3.44Å; P74-M76 PolarHBondContact O-N 3.26Å; P74-L77 WeakPolarHBondContact O-CB 3.47Å; P74-L77 PolarHBondContact O-N 2.74Å
75D95.7Very high92.5Very high129 Ų12986.2 Ų86.269%0.6942%0.418SS*.G310 helixtrans-56.7-23179.3-76.31000114.1L77 K78D75-L77 PolarHBondContact O-N 3.07Å; D75-K78 WeakPolarHBondContact O-CB 3.24Å; D75-K78 WeakPolarHBondContact O-CD 3.43Å; D75-K78 WeakPolarHBondContact O-CG 3.35Å; D75-K78 PolarHBondContact O-N 2.93Å
76M94.3Very high91.1Very high134 Ų13490.9 Ų90.966%0.6645%0.448SS*.G310 helixtrans-61-29.5177.4-54.7-150.2-39.500112.3P74 K78 N79P74-M76 PolarHBondContact O-N 3.26Å; M76-K78 PolarHBondContact O-N 3.45Å; M76-N79 PolarHBondContact O-N 3.04Å
77L93.7Very high89.1Confident21 Ų2196.4 Ų96.411%0.1147%0.465CS..G310 helixtrans-72-10.7-178.8-59.5-174.9000113.5V9 D12 A13 L73 P74 D75 N79 S80 L83V9-L77 HydrophobicContact CG1-CB 4.46Å; V9-L77 HydrophobicContact CG1-CD1 4.42Å; D12-L77 HydrophobicContact CB-CD2 3.87Å; A13-L77 HydrophobicContact CB-CD1 3.52Å; L73-L77 HydrophobicContact CB-CD1 3.92Å; L73-L77 HydrophobicContact CD1-CD1 4.02Å; P74-L77 WeakPolarHBondContact O-CB 3.47Å; P74-L77 PolarHBondContact O-N 2.74Å; D75-L77 PolarHBondContact O-N 3.07Å; L77-N79 PolarHBondContact O-N 3.06Å; L77-N79 VanDerWaalsContact O-N 3.08Å; L77-S80 VanDerWaalsContact O-CB 3.24Å; L77-S80 WeakPolarHBondContact O-CB 3.47Å; L77-S80 PolarHBondContact O-N 3.3Å; L77-L83 WeakPolarHBondContact O-CD1 3.35Å
78K91.7Very high87.3Confident145 Ų14593.6 Ų93.663%0.6347%0.472SS*.G310 helixtrans-57.8-23.9171.478-166.1170.3-173.30112.9D75 M76D75-K78 WeakPolarHBondContact O-CB 3.24Å; D75-K78 WeakPolarHBondContact O-CD 3.43Å; D75-K78 WeakPolarHBondContact O-CG 3.35Å; D75-K78 PolarHBondContact O-N 2.93Å; M76-K78 PolarHBondContact O-N 3.45Å
79N88.7Confident85.3Confident104 Ų10495.8 Ų95.856%0.55649%0.493SS*.G310 helixtrans-96.31.9178.8-65-40.5000113.3M76 L77M76-N79 PolarHBondContact O-N 3.04Å; L77-N79 PolarHBondContact O-N 3.06Å; L77-N79 VanDerWaalsContact O-N 3.08Å
80S87.3Confident83.1Confident7 Ų797.4 Ų97.45%0.04950%0.503CS..  trans-51.7133.3-179.7171.30000109.6D12 L77 M82 L83D12-S80 PolarHBondContact OD2-OG 3.39Å; L77-S80 VanDerWaalsContact O-CB 3.24Å; L77-S80 WeakPolarHBondContact O-CB 3.47Å; L77-S80 PolarHBondContact O-N 3.3Å; S80-M82 PolarHBondContact O-N 3.18Å; S80-M82 PolarHBondContact OG-N 3.1Å; S80-L83 PolarHBondContact O-N 2.84Å
81P85.9Confident80.8Confident87 Ų8796.6 Ų96.657%0.56552%0.519SS*.G310 helixtrans-57.5-24.7178.524.7-34000111.9L83 K84P81-L83 VanDerWaalsContact C-N 3.31Å; P81-L83 PolarHBondContact O-N 3.23Å; P81-K84 PolarHBondContact O-N 3.38Å
82M84.4Confident78.7Confident71 Ų71102.9 Ų102.935%0.3555%0.552SS.*G310 helixtrans-68.3-28.3179-60.2-57.9110.300113.1I5 K8 V9 S80I5-M82 HydrophobicContact CG2-CB 4.19Å; I5-M82 VanDerWaalsContact CG2-O 3.29Å; I5-M82 WeakPolarHBondContact CG2-O 3.29Å; K8-M82 HydrophobicContact CB-CG 4.11Å; K8-M82 HydrophobicContact CB-SD 4.49Å; K8-M82 HydrophobicContact CD-CG 4.5Å; K8-M82 HydrophobicContact CD-SD 3.83Å; V9-M82 HydrophobicContact CG2-CB 3.9Å; S80-M82 PolarHBondContact O-N 3.18Å; S80-M82 PolarHBondContact OG-N 3.1Å
83L84.7Confident76.3Confident95 Ų95101.5 Ų101.550%0.49756%0.561SS.*G310 helixtrans-82.7-15.7176.8-65179.8000112.8I5 V9 L77 S80 P81I5-L83 HydrophobicContact CG2-CD2 4.5Å; V9-L83 HydrophobicContact CG2-CD2 3.96Å; V9-L83 HydrophobicContact CG2-CG 4.05Å; L77-L83 WeakPolarHBondContact O-CD1 3.35Å; S80-L83 PolarHBondContact O-N 2.84Å; P81-L83 VanDerWaalsContact C-N 3.31Å; P81-L83 PolarHBondContact O-N 3.23Å
84K83Confident74Confident141 Ų141106.3 Ų106.361%0.61359%0.592SS**SBendtrans-77.2128.2177.3-65.8179.2-176.7170.90108.9P81P81-K84 PolarHBondContact O-N 3.38Å
85R72.6Confident71.9Confident222 Ų222108.4 Ų108.484%0.83862%0.62SS**PPolyproline II helixtrans-58.9132.7169.5-67-178.8-174177.12.3108.4Q87R85-Q87 PolarHBondContact O-N 3.23Å
86P68.4Low70Confident99 Ų99112.2 Ų112.264%0.64363%0.625SS**PPolyproline II helixtrans-54.3130.5178.219.5-29.9000109.3G88 A89P86-G88 PolarHBondContact O-N 3.06Å; P86-A89 HydrophobicContact CG-CB 4.15Å; P86-A89 PolarHBondContact O-N 2.78Å
87Q57.9Low67.9Low193 Ų193108.2 Ų108.290%0.90262%0.617SS**THydrogen-bonded Turntrans-65.588.2174.9-71-175.5-5.200107.9R85R85-Q87 PolarHBondContact O-N 3.23Å
88G58.8Low66Low66 Ų66115.3 Ų115.368%0.6865%0.647SS**THydrogen-bonded Turntrans159.6-27.4-170.700000112.4P86 K90P86-G88 PolarHBondContact O-N 3.06Å; G88-K90 PolarHBondContact O-N 2.95Å; G88-K90 VanDerWaalsContact O-N 3.13Å
89A57.7Low64.2Low65 Ų65114.1 Ų114.154%0.53765%0.648SS.*  trans-78.113.317200000113.8P86 G91P86-A89 HydrophobicContact CG-CB 4.15Å; P86-A89 PolarHBondContact O-N 2.78Å; A89-G91 PolarHBondContact O-N 3.13Å
90K50.6Low62.7Low167 Ų167112.3 Ų112.373%0.72665%0.648SS**THydrogen-bonded Turntrans-77.768.9173.3-66.9-178.5-179.6173.20109.3G88G88-K90 PolarHBondContact O-N 2.95Å; G88-K90 VanDerWaalsContact O-N 3.13Å
91G51.3Low61.2Low68 Ų68119.2 Ų119.270%0.70168%0.681SS**THydrogen-bonded Turntrans-164.8-14.5-177.700000117.9A89A89-G91 PolarHBondContact O-N 3.13Å
92L52.4Low59.8Low175 Ų175120.7 Ų120.792%0.91668%0.684SS**SBendtrans-128.797.8-175.5-124.570.9000109.5
93G49.5Very low58.4Low66 Ų66127.5 Ų127.568%0.6871%0.705SS**SBendtrans111119.8174.800000113.8
94T49.3Very low57.1Low147 Ų147126.7 Ų126.790%0.90271%0.712SS**SBendtrans65.286.1161.1680000117.5
95G53.1Low55.7Low75 Ų75123 Ų12377%0.77371%0.714SS**SBendtrans108.7-3.3135.800000119.2
96R54.8Low54.8Low209 Ų209118.3 Ų118.379%0.78971%0.71SS**  trans-99.4-3.2-176.2-117.9-1801761110117
97G49.4Very low53.7Low49 Ų49124.4 Ų124.451%0.50572%0.72SS.*SBendtrans-77.7-21179.200000115.6
98K55Low53.1Low170 Ų170119.1 Ų119.174%0.73972%0.718SS**Hα-helixtrans-76.7-35.9-175.3-75.1-179.9174.2-179.50113.2L102K98-L102 VanDerWaalsContact O-CD1 3.28Å; K98-L102 WeakPolarHBondContact O-CD1 3.28Å; K98-L102 WeakPolarHBondContact O-CG 3.39Å; K98-L102 PolarHBondContact O-N 2.98Å
99N54.7Low52.2Low120 Ų120127.6 Ų127.664%0.64273%0.729SS**Hα-helixtrans-83.5-17.2-173.6-71-4.8000114.7R103N99-R103 PolarHBondContact O-N 3.44Å
100A57.1Low51.3Low67 Ų67127.3 Ų127.355%0.55473%0.732SS**Hα-helixtrans-80.3-36.3174.200000112R103 A104A100-R103 PolarHBondContact O-N 3.48Å; A100-A104 WeakPolarHBondContact O-CB 3.38Å; A100-A104 PolarHBondContact O-N 3.36Å
101M54.8Low50.8Low151 Ų151126.3 Ų126.374%0.74474%0.741SS**Hα-helixtrans-72.1-34.8176.2-65.8-177.8-171.500112.1R103 A104 G105M101-R103 VanDerWaalsContact C-N 3.28Å; M101-R103 PolarHBondContact O-N 3.39Å; M101-A104 PolarHBondContact O-N 3.11Å; M101-G105 PolarHBondContact O-N 3.37Å; M101-G105 VanDerWaalsContact O-N 3.08Å
102L57.1Low50.2Low119 Ų119132.5 Ų132.562%0.62375%0.749SS**Hα-helixtrans-68.5-23.1173.7-74.5159.4000113.5K98 V106K98-L102 VanDerWaalsContact O-CD1 3.28Å; K98-L102 WeakPolarHBondContact O-CD1 3.28Å; K98-L102 WeakPolarHBondContact O-CG 3.39Å; K98-L102 PolarHBondContact O-N 2.98Å; L102-V106 WeakPolarHBondContact O-CG2 3.4Å
103R54.7Low49.8Very low213 Ų213130.2 Ų130.280%0.80474%0.742SS**Hα-helixtrans-95.2-22.4174.8-71.9-157.1171.5-173.2-1.6114.1N99 A100 M101N99-R103 PolarHBondContact O-N 3.44Å; A100-R103 PolarHBondContact O-N 3.48Å; M101-R103 VanDerWaalsContact C-N 3.28Å; M101-R103 PolarHBondContact O-N 3.39Å
104A57.2Low49.2Very low78 Ų78138.4 Ų138.465%0.64575%0.752SS**Hα-helixtrans-77.8-28.1171.900000112.6A100 M101 V106A100-A104 WeakPolarHBondContact O-CB 3.38Å; A100-A104 PolarHBondContact O-N 3.36Å; M101-A104 PolarHBondContact O-N 3.11Å; A104-V106 VanDerWaalsContact C-N 3.32Å; A104-V106 PolarHBondContact O-N 3.08Å
105G53.7Low48.9Very low64 Ų64135 Ų13566%0.6675%0.746SS**THydrogen-bonded Turntrans-77.4-4.2-179.600000116.6M101M101-G105 PolarHBondContact O-N 3.37Å; M101-G105 VanDerWaalsContact O-N 3.08Å
106V54.3Low48.2Very low124 Ų124142.9 Ų142.975%0.75275%0.753SS**THydrogen-bonded Turntrans-114.615.1-171-170.90000112.5L102 A104L102-V106 WeakPolarHBondContact O-CG2 3.4Å; A104-V106 VanDerWaalsContact C-N 3.32Å; A104-V106 PolarHBondContact O-N 3.08Å
107R44.9Very low47.5Very low227 Ų227139.5 Ų139.586%0.85776%0.755SS**  trans-113.75.2178.7-89.3-176.2150.2141.4-4.3115.8R109R107-R109 VanDerWaalsContact C-N 3.28Å; R107-R109 PolarHBondContact O-N 3.34Å; R107-R109 VanDerWaalsContact O-N 3.11Å
108G45Very low47.3Very low82 Ų82141.8 Ų141.885%0.84577%0.769SS**  trans-85.162.717100000112.9G110G108-G110 PolarHBondContact O-N 3.3Å
109R40.4Very low47Very low243 Ų243139 Ų13992%0.91777%0.766SS**  trans-71.9108.4176.8177.7167.9171.2154.9-6.3109.9R107R107-R109 VanDerWaalsContact C-N 3.28Å; R107-R109 PolarHBondContact O-N 3.34Å; R107-R109 VanDerWaalsContact O-N 3.11Å
110G37.3Very low46.5Very low59 Ų59139.2 Ų139.261%0.60877%0.771SS**  trans46112.7142.600000119.5G108G108-G110 PolarHBondContact O-N 3.3Å
111T42Very low45.7Very low147 Ų147147.6 Ų147.690%0.90279%0.789SS**  trans-165.6102.2132.43.30000109.9
112F36.8Very low45.1Very low198 Ų198143 Ų14387%0.86878%0.78SS**  trans-65.6141.7150-70.3-98.3000107.4
113V44.5Very low44.9Very low126 Ų126144.5 Ų144.576%0.76479%0.794SS**  trans161.5127.1142.4160.30000110.1
114R38.1Very low44.6Very low239 Ų239138 Ų13890%0.90279%0.794SS**  trans58116.3160.2-88168.2154.1155.2-5.2117.2
115G41.5Very low44.2Very low76 Ų76146.3 Ų146.378%0.78481%0.808SS**  cis88112.743.200000109.8
116R39.5Very low44.1Very low240 Ų240149 Ų14991%0.90681%0.812SS**  trans126.390.7159.2-165.3175-173161.51.5114
117V40.5Very low44.1Very low138 Ų138149.9 Ų149.984%0.83682%0.818SS**  trans-133.1102.5148-179.50000106.3
118A44.6Very low44.5Very low96 Ų96142.3 Ų142.379%0.79381%0.811SS**  trans-121.7112.9168.300000106.4
119T47.7Very low44.8Very low111 Ų111150.1 Ų150.168%0.68182%0.815SS**  trans-119.3116.9-179.4-66.10000107.3
120V44.9Very low45.3Very low125 Ų125151.9 Ų151.976%0.75883%0.829SS**  trans76.2114145.8178.10000117.4
121R39.9Very low45.7Very low244 Ų244156.5 Ų156.592%0.92184%0.84SS**  146.6136.6107.1-154.1164170.4177.9-5.1112.9
122G43.7Very low45.9Very low54 Ų54157 Ų15756%0.55784%0.837SS**  trans100.598.2151.800000115.1
123T51.6Low46.4Very low151 Ų151154.7 Ų154.793%0.92684%0.835SS**  80.6114.494.954.90000113.7
124G48.7Very low46.5Very low76 Ų76156.4 Ų156.478%0.78484%0.839SS**  trans158.281.516200000115.9
125R48.8Very low47Very low252 Ų252151.3 Ų151.395%0.95184%0.836SS**  trans34.3124.5141.4-91.8173.6175.4156.6-1.4121
126T52.5Low47.4Very low121 Ų121156.3 Ų156.374%0.74284%0.839SS**  trans-66.8162.2163.748.10000115
127T53.1Low48Very low143 Ų143150.3 Ų150.388%0.87783%0.834SS**  trans92.3112.315069.90000120.7
128G53.4Low48.5Very low68 Ų68151.2 Ų151.270%0.70183%0.834SS**  trans-175.193.9155.200000109.2
129R52.5Low48.9Very low246 Ų246155.8 Ų155.893%0.92884%0.837SS**  85.6114.9104.9-78.9-169.3-152.4-174.95.9114.8
130F49.7Very low49Very low279 Ų279159.9 Ų159.9100%1.22485%0.852SS**  -78.10123.2-73.2-86.5000108.6

Retrieved 130 of 130 residues in 64.1 ms (Link to these results)

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