A0A5K4F980_SCHMA Loading...

Magnesium-dependent phosphatase 1

AlphaFold DB , UniProt , Accession A0A5K4F980, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 173 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M39.3Very low79Confident241 Ų241102.5 Ų102.5100%1.18754%0.542SS*.  0112.10-70.2-177-86.800106.8T3M1-T3 PolarHBondContact O-N 3.28Å
2T47.8Very low80.3Confident146 Ų14698.3 Ų98.390%0.89652%0.519SS*.  trans-65.7111167.827.50000106.9E4T2-E4 PolarHBondContact O-N 3.45Å; T2-E4 VanDerWaalsContact O-N 3.08Å
3T61.7Low81.6Confident131 Ų13197 Ų9780%0.80451%0.506SS*.  trans-61.2111168.812.80000107.2M1 R5M1-T3 PolarHBondContact O-N 3.28Å; T3-R5 PolarHBondContact O-N 3.26Å
4E68.1Low82.7Confident117 Ų11790.2 Ų90.255%0.54747%0.471SS..  trans-50.6124.8174.2-172.2-176.8175.500108.8T2 D8 R160T2-E4 PolarHBondContact O-N 3.45Å; T2-E4 VanDerWaalsContact O-N 3.08Å; E4-D8 HydrophobicContact CG-CB 4.12Å; E4-R160 IonicContact OE1-CZ 3.43Å; E4-R160 VanDerWaalsContact OE1-CZ 3.3Å; E4-R160 IonicContact OE1-NE 3.74Å; E4-R160 IonicContact OE1-NH1 3.69Å; E4-R160 IonicContact OE1-NH2 2.9Å; E4-R160 PolarHBondContact OE1-NH2 2.82Å
5R89.3Confident83.8Confident167 Ų16788.9 Ų88.963%0.6346%0.461SS*.  trans-76.1150.6178.9-55.8179.1172.8-173.80.9108.8T3 F7 D8 R160T3-R5 PolarHBondContact O-N 3.26Å; R5-F7 PolarHBondContact O-N 3.02Å; R5-D8 WeakPolarHBondContact CB-OD1 3.34Å; R5-D8 PolarHBondContact N-OD2 3.38Å; R5-D8 WeakPolarHBondContact O-CB 3.41Å; R5-D8 PolarHBondContact O-N 2.95Å; R5-R160 PolarHBondContact O-NH1 2.87Å; R5-R160 VanDerWaalsContact O-NH1 3.11Å
6L93.9Very high84.7Confident16 Ų1683.3 Ų83.38%0.08443%0.432CS..THydrogen-bonded Turntrans-58.2-22-175.9-62.3-171.5000114.7I62 T156 F159 R160 L163L6-I62 HydrophobicContact CD1-CB 4.26Å; L6-I62 HydrophobicContact CD1-CG1 3.86Å; L6-T156 HydrophobicContact CD2-CG2 3.5Å; L6-T156 VanDerWaalsContact CD2-CG2 3.5Å; L6-F159 HydrophobicContact CB-CD1 4.16Å; L6-F159 HydrophobicContact CB-CE1 3.95Å; L6-F159 HydrophobicContact CD1-CD1 3.84Å; L6-F159 HydrophobicContact CD1-CE1 3.93Å; L6-F159 HydrophobicContact CG-CD1 4.48Å; L6-R160 HydrophobicContact CD2-CG 4.41Å; L6-R160 PolarHBondContact O-NH1 3.28Å; L6-L163 WeakPolarHBondContact O-CD1 3.5Å
7F95.6Very high85.5Confident4 Ų478.4 Ų78.42%0.01841%0.407CS..THydrogen-bonded Turntrans-108.63.9-179.8-71.1-93.4000114R5 D9 I10 K13 I17 I66 E69 I72 F159 L163R5-F7 PolarHBondContact O-N 3.02Å; F7-D9 PolarHBondContact O-N 3.33Å; F7-I10 WeakPolarHBondContact O-CB 3.2Å; F7-I10 PolarHBondContact O-N 3.02Å; F7-K13 HydrophobicContact CD1-CD 4.01Å; F7-K13 HydrophobicContact CD1-CG 4.23Å; F7-I17 HydrophobicContact CE1-CD1 4.28Å; F7-I17 HydrophobicContact CZ-CD1 3.82Å; F7-I66 HydrophobicContact CE2-CG1 3.98Å; F7-I66 HydrophobicContact CZ-CG1 4.02Å; F7-E69 HydrophobicContact CB-CG 4.25Å; F7-E69 HydrophobicContact CD1-CG 4.17Å; F7-E69 HydrophobicContact CD2-CG 3.36Å; F7-E69 HydrophobicContact CE1-CG 4.34Å; F7-E69 HydrophobicContact CE2-CG 3.59Å; F7-E69 HydrophobicContact CG-CG 3.67Å; F7-E69 HydrophobicContact CZ-CG 4.06Å; F7-I72 HydrophobicContact CD1-CD1 4.15Å; F7-I72 HydrophobicContact CE1-CD1 3.51Å; F7-I72 HydrophobicContact CZ-CD1 3.88Å; F7-F159 AromaticContact CE2-CE1 3.95Å; F7-F159 HydrophobicContact CE2-CE1 3.95Å; F7-F159 HydrophobicContact CE2-CZ 4Å; F7-F159 HydrophobicContact CZ-CE1 4.06Å; F7-F159 AromaticContact CZ-CZ 3.75Å; F7-F159 HydrophobicContact CZ-CZ 3.75Å; F7-L163 HydrophobicContact CD1-CD1 3.88Å; F7-L163 HydrophobicContact CD1-CD2 4.29Å; F7-L163 HydrophobicContact CE1-CD1 3.86Å; F7-L163 HydrophobicContact CE1-CD2 3.69Å; F7-L163 HydrophobicContact CE1-CG 4.47Å; F7-L163 HydrophobicContact CG-CD1 4.31Å; F7-L163 HydrophobicContact CZ-CD1 4.25Å; F7-L163 HydrophobicContact CZ-CD2 4.33Å
8D93.5Very high86.3Confident63 Ų6374.1 Ų74.134%0.33738%0.384SS..THydrogen-bonded Turntrans-60.6139.3173.1-70.4-12.5000109.4E4 R5 I10 R160E4-D8 HydrophobicContact CG-CB 4.12Å; R5-D8 WeakPolarHBondContact CB-OD1 3.34Å; R5-D8 PolarHBondContact N-OD2 3.38Å; R5-D8 WeakPolarHBondContact O-CB 3.41Å; R5-D8 PolarHBondContact O-N 2.95Å; D8-I10 PolarHBondContact O-N 3.24Å; D8-R160 PolarHBondContact O-NH2 2.94Å
9D92.1Very high86.9Confident132 Ų13270.2 Ų70.271%0.70636%0.364SS*.THydrogen-bonded Turntrans59.719.4-175.6-54.1-41.8000115.5F7 K164F7-D9 PolarHBondContact O-N 3.33Å; D9-K164 PolarHBondContact O-NZ 3.39Å
10I94.8Very high87.5Confident12 Ų1267 Ų676%0.06235%0.348CS..  trans-98.9106.4170-54.1-60.6000109.2F7 D8 I12 K13 L163 K164F7-I10 WeakPolarHBondContact O-CB 3.2Å; F7-I10 PolarHBondContact O-N 3.02Å; D8-I10 PolarHBondContact O-N 3.24Å; I10-I12 WeakPolarHBondContact CG2-O 3.01Å; I10-K13 HydrophobicContact CG2-CG 3.97Å; I10-K13 WeakPolarHBondContact O-CE 3.46Å; I10-L163 HydrophobicContact CD1-CB 3.85Å; I10-L163 HydrophobicContact CG1-CB 4.17Å; I10-L163 HydrophobicContact CG1-CD1 4.22Å; I10-K164 HydrophobicContact CD1-CD 3.72Å; I10-K164 VanDerWaalsContact CD1-CE 3.47Å; I10-K164 HydrophobicContact CD1-CG 4Å
11S92.9Very high88Confident99 Ų9963.8 Ų63.869%0.69233%0.331SS*.SBendtrans-81.9-33.8-177.768.20000113E167S11-E167 WeakPolarHBondContact CA-OE1 3.25Å; S11-E167 WeakPolarHBondContact CB-OE1 3.49Å; S11-E167 PolarHBondContact N-OE1 3.44Å; S11-E167 PolarHBondContact OG-OE1 2.98Å
12I95.3Very high90.8Very high51 Ų5153.1 Ų53.126%0.26228%0.279SS..SBendtrans-113110176.8-52.2178.6000108.8I10 Y166 E167 W170I10-I12 WeakPolarHBondContact CG2-O 3.01Å; I12-Y166 HydrophobicContact CG2-CE1 3.97Å; I12-E167 HydrophobicContact CB-CG 4.34Å; I12-E167 HydrophobicContact CG1-CG 4.44Å; I12-W170 HydrophobicContact CD1-CB 3.89Å; I12-W170 HydrophobicContact CG2-CB 3.92Å; I12-W170 HydrophobicContact CG2-CG 4.07Å
13K96.6Very high93.1Very high82 Ų8248.4 Ų48.436%0.35725%0.251SS..  trans-101.2147.3-179.1-62-178.2-176.2-179.40111.3F7 I10 E69 I72 Y166F7-K13 HydrophobicContact CD1-CD 4.01Å; F7-K13 HydrophobicContact CD1-CG 4.23Å; I10-K13 HydrophobicContact CG2-CG 3.97Å; I10-K13 WeakPolarHBondContact O-CE 3.46Å; K13-E69 IonicContact NZ-OE2 2.64Å; K13-E69 PolarHBondContact NZ-OE2 2.91Å; K13-I72 HydrophobicContact CB-CD1 4.06Å; K13-I72 HydrophobicContact CD-CD1 4.13Å; K13-Y166 VanDerWaalsContact C-CE1 3.48Å; K13-Y166 PolarHBondContact O-OH 3.46Å
14P97.5Very high94.8Very high2 Ų242.1 Ų42.11%0.01321%0.213CC..  trans-69.8155.3168.832.7-37.2000110.9I17 I72 K126 I128 L163 Y166P14-I17 HydrophobicContact CB-CG1 4.32Å; P14-I17 HydrophobicContact CG-CD1 3.8Å; P14-I17 HydrophobicContact CG-CG1 3.56Å; P14-I72 WeakPolarHBondContact O-CG1 3.48Å; P14-K126 WeakPolarHBondContact CB-O 3.35Å; P14-I128 HydrophobicContact CB-CD1 4.16Å; P14-I128 HydrophobicContact CB-CG1 3.92Å; P14-I128 HydrophobicContact CG-CD1 3.74Å; P14-I128 HydrophobicContact CG-CG1 4.02Å; P14-L163 HydrophobicContact CG-CD2 4.39Å; P14-Y166 WeakPolarHBondContact CA-OH 3.4Å; P14-Y166 HydrophobicContact CB-CE1 4.14Å; P14-Y166 HydrophobicContact CB-CE2 4.14Å
15E98.2Very high96.2Very high70 Ų7036.6 Ų36.633%0.32719%0.187SC..SBendtrans-90.5-20.4173.2-68.4178.4-169.700111.5L73 I122 K126E15-L73 PolarHBondContact O-N 2.96Å; E15-I122 HydrophobicContact CB-CD1 3.84Å; E15-I122 HydrophobicContact CB-CG1 4.21Å; E15-I122 HydrophobicContact CB-CG2 3.93Å; E15-I122 WeakPolarHBondContact O-CD1 3.25Å; E15-K126 HydrophobicContact CB-CB 4.32Å; E15-K126 HydrophobicContact CG-CB 4.44Å; E15-K126 HydrophobicContact CG-CD 4.02Å; E15-K126 PolarHBondContact N-O 3.42Å; E15-K126 WeakPolarHBondContact OE1-CD 3.47Å; E15-K126 WeakPolarHBondContact OE1-CE 3.25Å; E15-K126 IonicContact OE1-NZ 2.73Å; E15-K126 PolarHBondContact OE1-NZ 3.3Å; E15-K126 WeakPolarHBondContact OE2-CD 3.42Å; E15-K126 IonicContact OE2-NZ 3.25Å
16L98.8Very high96.5Very high0 Ų028.6 Ų28.60%016%0.157CC..EExtended strand (participates in β ladder)trans-138.5129.1175.5178.564.1000110.8V18 L73 A75 L116 T120 I122 K126 M127 I128L16-V18 HydrophobicContact CD1-CG2 4.31Å; L16-V18 HydrophobicContact CD2-CG2 3.86Å; L16-V18 HydrophobicContact CG-CG2 3.74Å; L16-L73 WeakPolarHBondContact CA-O 3.28Å; L16-L73 HydrophobicContact CD1-CB 3.74Å; L16-A75 HydrophobicContact CD1-CB 3.91Å; L16-L116 HydrophobicContact CD2-CB 4.41Å; L16-T120 HydrophobicContact CD2-CG2 4.32Å; L16-I122 HydrophobicContact CB-CD1 3.81Å; L16-I122 HydrophobicContact CB-CG2 4.26Å; L16-K126 PolarHBondContact N-O 3.49Å; L16-M127 HydrophobicContact CB-CG 4.14Å; L16-M127 HydrophobicContact CD2-CE 4.05Å; L16-M127 HydrophobicContact CD2-CG 4.18Å; L16-M127 HydrophobicContact CD2-SD 3.88Å; L16-M127 VanDerWaalsContact O-CA 3.25Å; L16-M127 WeakPolarHBondContact O-CA 2.86Å; L16-I128 PolarHBondContact O-N 3.5Å
17I98.9Very high96.6Very high0 Ų031.1 Ų31.10%017%0.174CC..EExtended strand (participates in β ladder)trans-113.2127.2169.9-59.4178.3000108.6F7 P14 F19 I66 I72 L73 A75 F130 F159F7-I17 HydrophobicContact CE1-CD1 4.28Å; F7-I17 HydrophobicContact CZ-CD1 3.82Å; P14-I17 HydrophobicContact CB-CG1 4.32Å; P14-I17 HydrophobicContact CG-CD1 3.8Å; P14-I17 HydrophobicContact CG-CG1 3.56Å; I17-F19 HydrophobicContact CG2-CD2 4.13Å; I17-F19 HydrophobicContact CG2-CE2 3.44Å; I17-F19 VanDerWaalsContact CG2-CE2 3.44Å; I17-F19 HydrophobicContact CG2-CZ 3.91Å; I17-I66 HydrophobicContact CB-CD1 4.38Å; I17-I66 HydrophobicContact CD1-CD1 4.03Å; I17-I66 HydrophobicContact CD1-CG1 4.06Å; I17-I66 HydrophobicContact CD1-CG2 4.17Å; I17-I66 HydrophobicContact CG2-CD1 4.03Å; I17-I72 HydrophobicContact CD1-CG2 3.98Å; I17-I72 HydrophobicContact CG1-CG2 3.98Å; I17-L73 PolarHBondContact N-O 2.95Å; I17-A75 PolarHBondContact O-N 3.42Å; I17-F130 HydrophobicContact CG2-CD2 4.15Å; I17-F130 HydrophobicContact CG2-CE2 3.78Å; I17-F159 HydrophobicContact CD1-CE2 4.16Å; I17-F159 HydrophobicContact CD1-CZ 3.98Å; I17-F159 HydrophobicContact CG2-CE2 4.38Å
18V98.9Very high96.6Very high0 Ų031.9 Ų31.90%018%0.177CC..EExtended strand (participates in β ladder)trans-118.8134.1-177.5-168.40000109.7L16 A75 A77 F113 L116 I128 F129 F130L16-V18 HydrophobicContact CD1-CG2 4.31Å; L16-V18 HydrophobicContact CD2-CG2 3.86Å; L16-V18 HydrophobicContact CG-CG2 3.74Å; V18-A75 WeakPolarHBondContact CA-O 3.5Å; V18-A75 HydrophobicContact CG1-CB 4.46Å; V18-A75 HydrophobicContact CG2-CB 4.33Å; V18-A77 HydrophobicContact CG1-CB 3.78Å; V18-F113 HydrophobicContact CB-CE1 4.31Å; V18-F113 HydrophobicContact CB-CZ 3.75Å; V18-F113 HydrophobicContact CG1-CE2 4.18Å; V18-F113 HydrophobicContact CG1-CZ 3.82Å; V18-F113 HydrophobicContact CG2-CE1 3.89Å; V18-F113 HydrophobicContact CG2-CZ 3.84Å; V18-L116 HydrophobicContact CG1-CD1 3.89Å; V18-L116 HydrophobicContact CG2-CD1 3.94Å; V18-I128 PolarHBondContact N-O 3.12Å; V18-F129 HydrophobicContact CB-CD2 4Å; V18-F129 HydrophobicContact CG1-CD2 4.05Å; V18-F129 HydrophobicContact CG1-CE2 4.36Å; V18-F129 WeakPolarHBondContact O-CA 3.5Å; V18-F129 WeakPolarHBondContact O-CD2 3.37Å; V18-F130 PolarHBondContact O-N 2.67Å
19F98.8Very high96.7Very high0 Ų032.1 Ų32.10%018%0.179CC..EExtended strand (participates in β ladder)trans-115.9141.1172.5-69.8-87.5000111.1I17 T24 L25 I62 L63 I66 L74 A75 C76 A77 F130 V154 F159I17-F19 HydrophobicContact CG2-CD2 4.13Å; I17-F19 HydrophobicContact CG2-CE2 3.44Å; I17-F19 VanDerWaalsContact CG2-CE2 3.44Å; I17-F19 HydrophobicContact CG2-CZ 3.91Å; F19-T24 HydrophobicContact CD1-CG2 4.44Å; F19-L25 HydrophobicContact CB-CD1 3.83Å; F19-L25 HydrophobicContact CB-CD2 4.22Å; F19-L25 HydrophobicContact CB-CG 4.02Å; F19-L25 HydrophobicContact CD1-CD2 3.84Å; F19-L25 HydrophobicContact CD1-CG 4.43Å; F19-L25 HydrophobicContact CE1-CD2 4.43Å; F19-L25 HydrophobicContact CG-CD1 4.36Å; F19-L25 HydrophobicContact CG-CD2 4Å; F19-L25 HydrophobicContact CG-CG 4.36Å; F19-I62 HydrophobicContact CZ-CG2 3.87Å; F19-L63 HydrophobicContact CD2-CD2 3.81Å; F19-L63 HydrophobicContact CE2-CD2 3.89Å; F19-I66 HydrophobicContact CE2-CD1 3.6Å; F19-I66 HydrophobicContact CZ-CD1 4.02Å; F19-L74 HydrophobicContact CD2-CD1 3.88Å; F19-L74 HydrophobicContact CE2-CD1 3.9Å; F19-A75 PolarHBondContact N-O 2.97Å; F19-C76 CarbonylContact O-C 3.56Å; F19-C76 WeakPolarHBondContact O-CA 3.37Å; F19-C76 WeakPolarHBondContact O-CB 3.34Å; F19-A77 PolarHBondContact O-N 3.21Å; F19-F130 HydrophobicContact CD1-CB 3.57Å; F19-F130 AromaticContact CD1-CD2 3.83Å; F19-F130 HydrophobicContact CD1-CD2 3.83Å; F19-F130 AromaticContact CD1-CG 3.89Å; F19-F130 HydrophobicContact CD1-CG 3.89Å; F19-F130 HydrophobicContact CE1-CB 3.74Å; F19-F130 HydrophobicContact CE1-CD1 4.26Å; F19-F130 AromaticContact CE1-CD2 3.33Å; F19-F130 HydrophobicContact CE1-CD2 3.33Å; F19-F130 AromaticContact CE1-CE2 3.93Å; F19-F130 HydrophobicContact CE1-CE2 3.93Å; F19-F130 AromaticContact CE1-CG 3.53Å; F19-F130 HydrophobicContact CE1-CG 3.53Å; F19-F130 HydrophobicContact CE2-CD2 4.34Å; F19-F130 HydrophobicContact CG-CB 4.48Å; F19-F130 HydrophobicContact CG-CD2 4.48Å; F19-F130 AromaticContact CZ-CD2 3.64Å; F19-F130 HydrophobicContact CZ-CD2 3.64Å; F19-F130 AromaticContact CZ-CE2 3.84Å; F19-F130 HydrophobicContact CZ-CE2 3.84Å; F19-F130 HydrophobicContact CZ-CG 4.28Å; F19-V154 HydrophobicContact CE1-CB 4.27Å; F19-V154 HydrophobicContact CE1-CG1 4.22Å; F19-V154 HydrophobicContact CE1-CG2 3.94Å; F19-F159 AromaticContact CZ-CD2 3.99Å; F19-F159 HydrophobicContact CZ-CD2 3.99Å; F19-F159 AromaticContact CZ-CE2 3.94Å; F19-F159 HydrophobicContact CZ-CE2 3.94Å
20D98.6Very high96.9Very high7 Ų725.8 Ų25.84%0.03715%0.145CC..  trans-67.2166.8152.1-171.856.2000111.3D22 T24 L25 A77 K109 F129 F130 D131D20-D22 PolarHBondContact OD2-N 3.23Å; D20-T24 HydrophobicContact CB-CG2 4.09Å; D20-T24 WeakPolarHBondContact O-CG2 3.46Å; D20-T24 PolarHBondContact OD2-OG1 3.07Å; D20-L25 WeakPolarHBondContact O-CG 3.35Å; D20-A77 WeakPolarHBondContact CA-O 3.4Å; D20-K109 VanDerWaalsContact CG-NZ 3.26Å; D20-K109 IonicContact OD1-NZ 2.63Å; D20-K109 PolarHBondContact OD1-NZ 2.84Å; D20-F129 HydrophobicContact CB-CE2 4.45Å; D20-F130 PolarHBondContact N-O 2.65Å; D20-D131 HydrophobicContact CB-CB 4.02Å; D20-D131 VanDerWaalsContact CB-OD2 3.27Å; D20-D131 WeakPolarHBondContact CB-OD2 3.46Å
21L98.1Very high97Very high0 Ų027.8 Ų27.80%016%0.156CC..  trans-102.6-65-179.6-61.7-178.8000111.5T24 L25 W26 C76 A86 V90 I104L21-T24 PolarHBondContact O-N 2.95Å; L21-L25 HydrophobicContact CD2-CD1 3.85Å; L21-L25 PolarHBondContact O-N 2.92Å; L21-W26 HydrophobicContact CB-CH2 3.86Å; L21-W26 HydrophobicContact CB-CZ2 3.5Å; L21-W26 VanDerWaalsContact CB-CZ2 3.5Å; L21-W26 HydrophobicContact CD1-CH2 3.75Å; L21-W26 HydrophobicContact CD1-CZ2 4.03Å; L21-W26 HydrophobicContact CD2-CH2 4.26Å; L21-W26 HydrophobicContact CD2-CZ3 4.47Å; L21-W26 HydrophobicContact CG-CH2 4.16Å; L21-W26 HydrophobicContact CG-CZ2 4.27Å; L21-W26 PolarHBondContact O-N 3.1Å; L21-C76 HydrophobicContact CD2-CB 3.79Å; L21-C76 HydrophobicContact CG-CB 4.34Å; L21-A86 HydrophobicContact CD1-CB 4.31Å; L21-V90 HydrophobicContact CD1-CG2 4.02Å; L21-V90 HydrophobicContact CD2-CG2 4.26Å; L21-I104 HydrophobicContact CD1-CD1 3.84Å; L21-I104 HydrophobicContact CD1-CG1 4.14Å
22D96.8Very high97.1Very high16 Ų1628.1 Ų28.19%0.08615%0.149CC..THydrogen-bonded Turntrans-64.3137.1-173.8-62.2-48.7000111.3D20 T24 W26 F28 C30D20-D22 PolarHBondContact OD2-N 3.23Å; D22-T24 PolarHBondContact O-N 3.38Å; D22-T24 PolarHBondContact O-OG1 3.42Å; D22-W26 PolarHBondContact OD1-NE1 2.68Å; D22-F28 WeakPolarHBondContact CA-O 3.41Å; D22-C30 WeakPolarHBondContact OD1-CB 3.33Å; D22-C30 PolarHBondContact OD1-N 3.25Å; D22-C30 PolarHBondContact OD1-SG 2.73Å; D22-C30 VanDerWaalsContact OD1-SG 3.4Å; D22-C30 PolarHBondContact OD2-SG 3.43Å
23C96.5Very high97Very high47 Ų4727.7 Ų27.732%0.31814%0.144SC..THydrogen-bonded Turntrans51.47.1-174.4-63.10000115.8W26 F28 D132 G153C23-W26 CarbonylContact C-O 3.51Å; C23-W26 WeakPolarHBondContact CA-O 3.22Å; C23-W26 PolarHBondContact N-O 3.41Å; C23-F28 PolarHBondContact N-O 2.58Å; C23-F28 VanDerWaalsContact N-O 3.11Å; C23-D132 HydrophobicContact CB-CB 3.99Å; C23-D132 VanDerWaalsContact CB-CG 3.44Å; C23-D132 VanDerWaalsContact CB-OD2 3.3Å; C23-D132 WeakPolarHBondContact CB-OD2 3.41Å; C23-G153 VanDerWaalsContact O-CA 3.25Å; C23-G153 WeakPolarHBondContact O-CA 3.38Å; C23-G153 PolarHBondContact O-N 3.43Å
24T97.6Very high97Very high0 Ų028 Ų280%015%0.15CC..THydrogen-bonded Turntrans-117-59.6-171.8-65.60000111F19 D20 L21 D22 W26 L56 D132 V150 G153 V154F19-T24 HydrophobicContact CD1-CG2 4.44Å; D20-T24 HydrophobicContact CB-CG2 4.09Å; D20-T24 WeakPolarHBondContact O-CG2 3.46Å; D20-T24 PolarHBondContact OD2-OG1 3.07Å; L21-T24 PolarHBondContact O-N 2.95Å; D22-T24 PolarHBondContact O-N 3.38Å; D22-T24 PolarHBondContact O-OG1 3.42Å; T24-W26 PolarHBondContact N-O 3.41Å; T24-L56 WeakPolarHBondContact O-CD1 3.21Å; T24-D132 PolarHBondContact OG1-N 2.89Å; T24-V150 HydrophobicContact CG2-CG2 4Å; T24-G153 WeakPolarHBondContact O-CA 3.17Å; T24-V154 PolarHBondContact O-N 3.43Å
25L97.4Very high96.7Very high0 Ų032.8 Ų32.80%018%0.183CC..THydrogen-bonded Turntrans-97-25.9174.6-69.8179.7000112.4F19 D20 L21 S59 L63 W95 F99 V154F19-L25 HydrophobicContact CB-CD1 3.83Å; F19-L25 HydrophobicContact CB-CD2 4.22Å; F19-L25 HydrophobicContact CB-CG 4.02Å; F19-L25 HydrophobicContact CD1-CD2 3.84Å; F19-L25 HydrophobicContact CD1-CG 4.43Å; F19-L25 HydrophobicContact CE1-CD2 4.43Å; F19-L25 HydrophobicContact CG-CD1 4.36Å; F19-L25 HydrophobicContact CG-CD2 4Å; F19-L25 HydrophobicContact CG-CG 4.36Å; D20-L25 WeakPolarHBondContact O-CG 3.35Å; L21-L25 HydrophobicContact CD2-CD1 3.85Å; L21-L25 PolarHBondContact O-N 2.92Å; L25-S59 WeakPolarHBondContact CA-OG 3.15Å; L25-S59 WeakPolarHBondContact O-CB 3.46Å; L25-S59 PolarHBondContact O-OG 2.94Å; L25-L63 HydrophobicContact CD1-CD1 4.19Å; L25-L63 HydrophobicContact CD1-CD2 4.41Å; L25-L63 HydrophobicContact CD2-CD1 4.43Å; L25-L63 HydrophobicContact CD2-CD2 4.31Å; L25-L63 HydrophobicContact CD2-CG 4.49Å; L25-W95 HydrophobicContact CB-CH2 3.68Å; L25-W95 HydrophobicContact CB-CZ3 3.71Å; L25-W95 HydrophobicContact CD1-CE3 4.18Å; L25-W95 HydrophobicContact CD1-CH2 4.42Å; L25-W95 HydrophobicContact CD1-CZ3 3.87Å; L25-W95 HydrophobicContact CG-CZ3 4.44Å; L25-F99 HydrophobicContact CD1-CZ 3.81Å; L25-V154 HydrophobicContact CD2-CG1 3.79Å
26W96.2Very high96.5Very high0 Ų030.8 Ų30.80%017%0.174CC..SBendtrans-130.1155.4169.552.761.4000109.9L21 D22 C23 T24 F28 C30 I55 L89 V90 W95L21-W26 HydrophobicContact CB-CH2 3.86Å; L21-W26 HydrophobicContact CB-CZ2 3.5Å; L21-W26 VanDerWaalsContact CB-CZ2 3.5Å; L21-W26 HydrophobicContact CD1-CH2 3.75Å; L21-W26 HydrophobicContact CD1-CZ2 4.03Å; L21-W26 HydrophobicContact CD2-CH2 4.26Å; L21-W26 HydrophobicContact CD2-CZ3 4.47Å; L21-W26 HydrophobicContact CG-CH2 4.16Å; L21-W26 HydrophobicContact CG-CZ2 4.27Å; L21-W26 PolarHBondContact O-N 3.1Å; D22-W26 PolarHBondContact OD1-NE1 2.68Å; C23-W26 CarbonylContact C-O 3.51Å; C23-W26 WeakPolarHBondContact CA-O 3.22Å; C23-W26 PolarHBondContact N-O 3.41Å; T24-W26 PolarHBondContact N-O 3.41Å; W26-F28 VanDerWaalsContact C-N 3.27Å; W26-F28 HydrophobicContact CB-CD1 4.18Å; W26-F28 HydrophobicContact CB-CE1 3.68Å; W26-F28 HydrophobicContact CB-CE2 4.46Å; W26-F28 HydrophobicContact CB-CZ 3.82Å; W26-F28 AromaticContact CD1-CD2 3.58Å; W26-F28 AromaticContact CD1-CE2 3.44Å; W26-F28 VanDerWaalsContact CD1-CE2 3.44Å; W26-F28 AromaticContact CD1-CG 3.95Å; W26-F28 AromaticContact CD1-CZ 3.7Å; W26-F28 HydrophobicContact CD2-CE2 4.11Å; W26-F28 AromaticContact CD2-CZ 3.98Å; W26-F28 HydrophobicContact CD2-CZ 3.98Å; W26-F28 AromaticContact CE2-CE2 3.97Å; W26-F28 HydrophobicContact CG-CD1 4.39Å; W26-F28 HydrophobicContact CG-CD2 4.29Å; W26-F28 AromaticContact CG-CE1 3.91Å; W26-F28 HydrophobicContact CG-CE1 3.91Å; W26-F28 AromaticContact CG-CE2 3.79Å; W26-F28 HydrophobicContact CG-CE2 3.79Å; W26-F28 AromaticContact CG-CZ 3.57Å; W26-F28 HydrophobicContact CG-CZ 3.57Å; W26-F28 AromaticContact NE1-CD2 3.83Å; W26-F28 AromaticContact NE1-CE2 3.55Å; W26-F28 PolarHBondContact NE1-O 3.03Å; W26-F28 PolarHBondContact O-N 2.75Å; W26-C30 HydrophobicContact CZ2-CB 4.19Å; W26-I55 HydrophobicContact CB-CD1 4.09Å; W26-L89 HydrophobicContact CH2-CB 3.9Å; W26-L89 HydrophobicContact CH2-CD1 4.42Å; W26-L89 HydrophobicContact CZ2-CD1 4.36Å; W26-L89 HydrophobicContact CZ3-CB 3.89Å; W26-V90 HydrophobicContact CH2-CG2 4.04Å; W26-V90 HydrophobicContact CZ3-CG2 4.11Å; W26-W95 HydrophobicContact CD2-CZ3 4.49Å; W26-W95 HydrophobicContact CE3-CE3 4.38Å; W26-W95 AromaticContact CE3-CH2 3.74Å; W26-W95 HydrophobicContact CE3-CH2 3.74Å; W26-W95 AromaticContact CE3-CZ3 3.34Å; W26-W95 HydrophobicContact CE3-CZ3 3.34Å; W26-W95 HydrophobicContact CZ3-CE3 4.07Å; W26-W95 HydrophobicContact CZ3-CH2 4.26Å; W26-W95 AromaticContact CZ3-CZ3 3.43Å; W26-W95 HydrophobicContact CZ3-CZ3 3.43Å; W26-W95 VanDerWaalsContact CZ3-CZ3 3.43Å
27P95.1Very high96.3Very high69 Ų6935.8 Ų35.845%0.44820%0.204SC..SBendtrans-89.328.7-169.138.3-36.8000113.8N54 L56P27-N54 WeakPolarHBondContact CD-O 3.39Å; P27-N54 HydrophobicContact CG-CB 4.46Å; P27-N54 WeakPolarHBondContact CG-O 3.1Å; P27-L56 HydrophobicContact CB-CD2 4Å; P27-L56 HydrophobicContact CB-CG 4.47Å; P27-L56 HydrophobicContact CG-CD2 4.36Å
28F95.1Very high96.1Very high19 Ų1936.2 Ų36.28%0.08321%0.206CC..SBendtrans-144.4167.6-176.757-102000111.2D22 C23 W26 C30 I32 Y33 L53 L89D22-F28 WeakPolarHBondContact CA-O 3.41Å; C23-F28 PolarHBondContact N-O 2.58Å; C23-F28 VanDerWaalsContact N-O 3.11Å; W26-F28 VanDerWaalsContact C-N 3.27Å; W26-F28 HydrophobicContact CB-CD1 4.18Å; W26-F28 HydrophobicContact CB-CE1 3.68Å; W26-F28 HydrophobicContact CB-CE2 4.46Å; W26-F28 HydrophobicContact CB-CZ 3.82Å; W26-F28 AromaticContact CD1-CD2 3.58Å; W26-F28 AromaticContact CD1-CE2 3.44Å; W26-F28 VanDerWaalsContact CD1-CE2 3.44Å; W26-F28 AromaticContact CD1-CG 3.95Å; W26-F28 AromaticContact CD1-CZ 3.7Å; W26-F28 HydrophobicContact CD2-CE2 4.11Å; W26-F28 AromaticContact CD2-CZ 3.98Å; W26-F28 HydrophobicContact CD2-CZ 3.98Å; W26-F28 AromaticContact CE2-CE2 3.97Å; W26-F28 HydrophobicContact CG-CD1 4.39Å; W26-F28 HydrophobicContact CG-CD2 4.29Å; W26-F28 AromaticContact CG-CE1 3.91Å; W26-F28 HydrophobicContact CG-CE1 3.91Å; W26-F28 AromaticContact CG-CE2 3.79Å; W26-F28 HydrophobicContact CG-CE2 3.79Å; W26-F28 AromaticContact CG-CZ 3.57Å; W26-F28 HydrophobicContact CG-CZ 3.57Å; W26-F28 AromaticContact NE1-CD2 3.83Å; W26-F28 AromaticContact NE1-CE2 3.55Å; W26-F28 PolarHBondContact NE1-O 3.03Å; W26-F28 PolarHBondContact O-N 2.75Å; F28-C30 HydrophobicContact CE2-CB 4.44Å; F28-I32 HydrophobicContact CB-CD1 4.4Å; F28-Y33 HydrophobicContact CB-CE2 4.4Å; F28-Y33 HydrophobicContact CD2-CD2 4.12Å; F28-Y33 AromaticContact CD2-CE2 3.64Å; F28-Y33 HydrophobicContact CD2-CE2 3.64Å; F28-Y33 HydrophobicContact CE2-CD2 4.26Å; F28-Y33 HydrophobicContact CE2-CE2 4.02Å; F28-Y33 AromaticContact CG-CE2 3.96Å; F28-Y33 HydrophobicContact CG-CE2 3.96Å; F28-L53 HydrophobicContact CE1-CB 4.17Å; F28-L53 HydrophobicContact CE1-CD2 4.08Å; F28-L53 HydrophobicContact CE1-CG 4.29Å; F28-L53 HydrophobicContact CE2-CD2 4.34Å; F28-L53 HydrophobicContact CZ-CD2 3.7Å; F28-L53 HydrophobicContact CZ-CG 4.41Å; F28-L89 HydrophobicContact CE2-CD1 3.73Å; F28-L89 HydrophobicContact CZ-CD1 4.01Å
29D96Very high95.9Very high68 Ų6839.8 Ų39.836%0.36422%0.223SC..  trans-93.6120.2168.4-177.9-14.8000108.5D31 I32D29-D31 PolarHBondContact O-N 2.6Å; D29-D31 VanDerWaalsContact OD1-CB 3.27Å; D29-D31 WeakPolarHBondContact OD1-CB 3.18Å; D29-D31 PolarHBondContact OD1-N 2.9Å; D29-I32 HydrophobicContact CB-CG2 4.37Å; D29-I32 WeakPolarHBondContact O-CG1 3.33Å; D29-I32 PolarHBondContact O-N 3.32Å
30C96Very high95.6Very high0 Ų044.1 Ų44.10%024%0.241CC..G310 helixtrans-65.1-18.8-178.369.90000113.4D22 W26 F28 I32 Y33 T85 L89D22-C30 WeakPolarHBondContact OD1-CB 3.33Å; D22-C30 PolarHBondContact OD1-N 3.25Å; D22-C30 PolarHBondContact OD1-SG 2.73Å; D22-C30 VanDerWaalsContact OD1-SG 3.4Å; D22-C30 PolarHBondContact OD2-SG 3.43Å; W26-C30 HydrophobicContact CZ2-CB 4.19Å; F28-C30 HydrophobicContact CE2-CB 4.44Å; C30-I32 PolarHBondContact O-N 2.94Å; C30-Y33 PolarHBondContact O-N 2.7Å; C30-T85 HydrophobicContact CB-CG2 4.18Å; C30-T85 WeakPolarHBondContact O-CG2 3.38Å; C30-L89 HydrophobicContact CB-CD1 4.07Å
31D96.6Very high95.4Very high54 Ų5449.2 Ų49.229%0.28927%0.269SS..G310 helixtrans-62.8-24.9177-70.4-11.6000112.9D29 Y33 D34 T80 P81 S82D29-D31 PolarHBondContact O-N 2.6Å; D29-D31 VanDerWaalsContact OD1-CB 3.27Å; D29-D31 WeakPolarHBondContact OD1-CB 3.18Å; D29-D31 PolarHBondContact OD1-N 2.9Å; D31-Y33 PolarHBondContact O-N 2.95Å; D31-D34 PolarHBondContact O-N 3.47Å; D31-T80 PolarHBondContact OD1-OG1 3.14Å; D31-P81 WeakPolarHBondContact OD1-CD 3.25Å; D31-P81 WeakPolarHBondContact OD2-CD 3.49Å; D31-S82 WeakPolarHBondContact CA-OG 3.43Å; D31-S82 WeakPolarHBondContact OD1-CB 3.49Å; D31-S82 PolarHBondContact OD1-OG 2.79Å
32I95Very high95Very high106 Ų10652 Ų5254%0.54430%0.298SS..G310 helixtrans-69-15.7176.178.8-167.2000112.5F28 D29 C30F28-I32 HydrophobicContact CB-CD1 4.4Å; D29-I32 HydrophobicContact CB-CG2 4.37Å; D29-I32 WeakPolarHBondContact O-CG1 3.33Å; D29-I32 PolarHBondContact O-N 3.32Å; C30-I32 PolarHBondContact O-N 2.94Å
33Y94.6Very high94.6Very high42 Ų4258.7 Ų58.717%0.16533%0.333CS..G310 helixtrans-113.823.6178.4-51.6-81.5000112F28 C30 D31 S35 Q36 F38 D47 L53 T85F28-Y33 HydrophobicContact CB-CE2 4.4Å; F28-Y33 HydrophobicContact CD2-CD2 4.12Å; F28-Y33 AromaticContact CD2-CE2 3.64Å; F28-Y33 HydrophobicContact CD2-CE2 3.64Å; F28-Y33 HydrophobicContact CE2-CD2 4.26Å; F28-Y33 HydrophobicContact CE2-CE2 4.02Å; F28-Y33 AromaticContact CG-CE2 3.96Å; F28-Y33 HydrophobicContact CG-CE2 3.96Å; C30-Y33 PolarHBondContact O-N 2.7Å; D31-Y33 PolarHBondContact O-N 2.95Å; Y33-S35 PolarHBondContact O-N 3.17Å; Y33-Q36 WeakPolarHBondContact O-CB 3.42Å; Y33-Q36 PolarHBondContact O-N 3.24Å; Y33-F38 VanDerWaalsContact CB-CZ 3.47Å; Y33-F38 HydrophobicContact CD1-CE1 4.16Å; Y33-F38 HydrophobicContact CG-CE1 4.02Å; Y33-F38 HydrophobicContact CG-CZ 4.09Å; Y33-D47 HydrophobicContact CD1-CB 4.29Å; Y33-D47 HydrophobicContact CE1-CB 4.27Å; Y33-L53 HydrophobicContact CE2-CD2 4.46Å; Y33-T85 WeakPolarHBondContact O-CG2 3.44Å; Y33-T85 PolarHBondContact O-OG1 3.02Å
34D95.6Very high94.4Very high88 Ų8862 Ų6247%0.47135%0.345SS..THydrogen-bonded Turntrans-54.3136.8178.9-174.139.9000111.2D31 Q36D31-D34 PolarHBondContact O-N 3.47Å; D34-Q36 PolarHBondContact O-N 3.22Å; D34-Q36 VanDerWaalsContact O-N 3.08Å
35S92.6Very high94.3Very high103 Ų10362.1 Ų62.172%0.7235%0.346SS*.THydrogen-bonded Turntrans61.37.8-179.6-56.70000116.9Y33 T85Y33-S35 PolarHBondContact O-N 3.17Å; S35-T85 PolarHBondContact N-OG1 3.48Å
36Q94Very high94.2Very high28 Ų2864.3 Ų64.313%0.13136%0.355CS..  trans-77157.2175.5-64.8-16720.700112.8Y33 D34 F38 E48 Q88Y33-Q36 WeakPolarHBondContact O-CB 3.42Å; Y33-Q36 PolarHBondContact O-N 3.24Å; D34-Q36 PolarHBondContact O-N 3.22Å; D34-Q36 VanDerWaalsContact O-N 3.08Å; Q36-F38 HydrophobicContact CB-CE2 4.49Å; Q36-F38 HydrophobicContact CB-CZ 4.27Å; Q36-E48 HydrophobicContact CG-CG 4.25Å; Q36-Q88 PolarHBondContact O-OE1 3.49Å
37V92.8Very high94.1Very high104 Ų10464.7 Ų64.763%0.6336%0.357SS*.  trans-104.3116.7171.7-179.10000109.8E48V37-E48 PolarHBondContact O-N 3.23Å
38F95.6Very high94.1Very high9 Ų966.5 Ų66.54%0.03936%0.359CS..  trans-92.6153.5175.2-49.9-88.8000111.6Y33 Q36 I45 Y46 D47 L53 T85 Q88 L89 L92Y33-F38 VanDerWaalsContact CB-CZ 3.47Å; Y33-F38 HydrophobicContact CD1-CE1 4.16Å; Y33-F38 HydrophobicContact CG-CE1 4.02Å; Y33-F38 HydrophobicContact CG-CZ 4.09Å; Q36-F38 HydrophobicContact CB-CE2 4.49Å; Q36-F38 HydrophobicContact CB-CZ 4.27Å; F38-I45 HydrophobicContact CB-CG2 4.12Å; F38-I45 HydrophobicContact CD1-CG2 4.49Å; F38-Y46 VanDerWaalsContact CA-O 3.25Å; F38-Y46 WeakPolarHBondContact CA-O 3.34Å; F38-Y46 WeakPolarHBondContact CB-O 3.19Å; F38-D47 HydrophobicContact CD1-CB 4.35Å; F38-D47 HydrophobicContact CE1-CB 4.38Å; F38-L53 HydrophobicContact CD1-CD1 4.13Å; F38-L53 HydrophobicContact CD1-CD2 3.89Å; F38-L53 HydrophobicContact CE1-CD1 4.33Å; F38-L53 HydrophobicContact CE1-CD2 3.7Å; F38-T85 HydrophobicContact CE2-CG2 3.83Å; F38-T85 HydrophobicContact CZ-CG2 3.81Å; F38-Q88 HydrophobicContact CD2-CG 4.01Å; F38-L89 HydrophobicContact CD1-CD2 3.87Å; F38-L89 HydrophobicContact CD2-CD2 4.07Å; F38-L89 HydrophobicContact CD2-CG 4.46Å; F38-L89 HydrophobicContact CE1-CD2 3.89Å; F38-L89 HydrophobicContact CE2-CD2 4.11Å; F38-L89 HydrophobicContact CE2-CG 4.17Å; F38-L89 HydrophobicContact CG-CD2 3.96Å; F38-L89 HydrophobicContact CZ-CD1 4.32Å; F38-L89 HydrophobicContact CZ-CD2 3.99Å; F38-L89 HydrophobicContact CZ-CG 4.21Å; F38-L92 HydrophobicContact CB-CD1 3.47Å; F38-L92 VanDerWaalsContact CB-CD1 3.47Å; F38-L92 HydrophobicContact CG-CD1 4.39Å
39H94.2Very high94.1Very high76 Ų7670.1 Ų70.135%0.35238%0.379SS..EExtended strand (participates in β ladder)trans-132.2155.4170.665.4-81.9000110.9I45 Y46 N50H39-I45 WeakPolarHBondContact O-CA 3.42Å; H39-Y46 WeakPolarHBondContact CE1-CB 3.5Å; H39-Y46 PolarHBondContact N-O 3.17Å; H39-Y46 VanDerWaalsContact N-O 3.07Å; H39-Y46 AromaticContact NE2-CD2 3.96Å; H39-Y46 AromaticContact NE2-CG 3.86Å; H39-Y46 PolarHBondContact O-N 3.43Å; H39-N50 PolarHBondContact CE1-OD1 3.05Å
40K94.2Very high94Very high90 Ų9071.9 Ų71.939%0.39139%0.389SS..EExtended strand (participates in β ladder)trans-116.5130.5-179.3-175.2173.7-172.21730110.4G42 M44 I45 L92K40-G42 WeakPolarHBondContact CE-O 3.37Å; K40-G42 WeakPolarHBondContact CG-O 3.42Å; K40-M44 WeakPolarHBondContact CA-O 3.45Å; K40-M44 WeakPolarHBondContact CG-O 3.26Å; K40-I45 HydrophobicContact CD-CG1 4.48Å; K40-I45 HydrophobicContact CG-CG1 4.33Å; K40-L92 HydrophobicContact CB-CD2 4.11Å; K40-L92 VanDerWaalsContact CD-O 3.3Å; K40-L92 WeakPolarHBondContact CD-O 3.35Å; K40-L92 WeakPolarHBondContact CE-O 3.46Å; K40-L92 PolarHBondContact NZ-O 2.99Å
41N93.2Very high94Very high114 Ų11479.5 Ų79.561%0.6142%0.419SS*.EExtended strand (participates in β ladder)trans-125.2114.8171.7-177.611000109.2D43 M44 Y46N41-D43 PolarHBondContact O-N 3.03Å; N41-M44 PolarHBondContact N-O 3.37Å; N41-M44 PolarHBondContact O-N 2.96Å; N41-M44 VanDerWaalsContact O-N 3.12Å; N41-Y46 HydrophobicContact CB-CD2 4.47Å; N41-Y46 HydrophobicContact CB-CE2 3.93Å
42G90.5Very high93.8Very high59 Ų5980.2 Ų80.261%0.60843%0.426SS*.THydrogen-bonded Turntrans59.5-124.7-168.600000110.9K40K40-G42 WeakPolarHBondContact CE-O 3.37Å; K40-G42 WeakPolarHBondContact CG-O 3.42Å
43D88.3Confident93.7Very high156 Ų15675.6 Ų75.683%0.83440%0.403SS*.THydrogen-bonded Turntrans-93.1-5.7177.1-70.2-41.3000113.7N41N41-D43 PolarHBondContact O-N 3.03Å
44M92Very high93.1Very high117 Ų11779.2 Ų79.258%0.57643%0.425SS*.EExtended strand (participates in β ladder)trans-94.4138.7-177.2-68.1-175.1169.300111.7K40 N41 Y46K40-M44 WeakPolarHBondContact CA-O 3.45Å; K40-M44 WeakPolarHBondContact CG-O 3.26Å; N41-M44 PolarHBondContact N-O 3.37Å; N41-M44 PolarHBondContact O-N 2.96Å; N41-M44 VanDerWaalsContact O-N 3.12Å; M44-Y46 HydrophobicContact CB-CD2 4.48Å; M44-Y46 HydrophobicContact CB-CE2 3.6Å
45I94.5Very high92.3Very high2 Ų276.8 Ų76.81%0.0141%0.411CS..EExtended strand (participates in β ladder)trans-104.8141.5173.9-62.3168.5000107.8F38 H39 K40 P52 L53 L89 L92 N93F38-I45 HydrophobicContact CB-CG2 4.12Å; F38-I45 HydrophobicContact CD1-CG2 4.49Å; H39-I45 WeakPolarHBondContact O-CA 3.42Å; K40-I45 HydrophobicContact CD-CG1 4.48Å; K40-I45 HydrophobicContact CG-CG1 4.33Å; I45-P52 WeakPolarHBondContact O-CA 3.48Å; I45-L53 HydrophobicContact CB-CB 4.47Å; I45-L53 HydrophobicContact CG2-CB 4.46Å; I45-L53 HydrophobicContact CG2-CD2 4.4Å; I45-L53 PolarHBondContact O-N 2.63Å; I45-L89 HydrophobicContact CG2-CD2 4.29Å; I45-L92 HydrophobicContact CD1-CB 3.63Å; I45-L92 HydrophobicContact CG1-CB 4.07Å; I45-L92 HydrophobicContact CG2-CD1 4.11Å; I45-N93 VanDerWaalsContact CD1-ND2 3.32Å; I45-N93 WeakPolarHBondContact CD1-ND2 3.36Å
46Y95.9Very high91.5Very high46 Ų4673.8 Ų73.818%0.1839%0.387CS..EExtended strand (participates in β ladder)trans-127.6145.8-179.6-61.1-95.5000109.9F38 H39 N41 M44 Y51 P52F38-Y46 VanDerWaalsContact CA-O 3.25Å; F38-Y46 WeakPolarHBondContact CA-O 3.34Å; F38-Y46 WeakPolarHBondContact CB-O 3.19Å; H39-Y46 WeakPolarHBondContact CE1-CB 3.5Å; H39-Y46 PolarHBondContact N-O 3.17Å; H39-Y46 VanDerWaalsContact N-O 3.07Å; H39-Y46 AromaticContact NE2-CD2 3.96Å; H39-Y46 AromaticContact NE2-CG 3.86Å; H39-Y46 PolarHBondContact O-N 3.43Å; N41-Y46 HydrophobicContact CB-CD2 4.47Å; N41-Y46 HydrophobicContact CB-CE2 3.93Å; M44-Y46 HydrophobicContact CB-CD2 4.48Å; M44-Y46 HydrophobicContact CB-CE2 3.6Å; Y46-Y51 VanDerWaalsContact CA-O 3.3Å; Y46-Y51 WeakPolarHBondContact CA-O 3.33Å; Y46-P52 HydrophobicContact CD1-CB 4.09Å; Y46-P52 HydrophobicContact CE1-CB 3.91Å
47D95.3Very high90.4Very high9 Ų980.2 Ų80.25%0.04842%0.417CS..  trans-74-177.3170.773.97.2000111.9Y33 F38 N49 N50 Y51 L53Y33-D47 HydrophobicContact CD1-CB 4.29Å; Y33-D47 HydrophobicContact CE1-CB 4.27Å; F38-D47 HydrophobicContact CD1-CB 4.35Å; F38-D47 HydrophobicContact CE1-CB 4.38Å; D47-N49 PolarHBondContact O-N 3.13Å; D47-N49 VanDerWaalsContact OD1-C 3.29Å; D47-N49 VanDerWaalsContact OD1-CA 3.32Å; D47-N49 WeakPolarHBondContact OD1-CA 3.49Å; D47-N49 WeakPolarHBondContact OD1-CB 3.36Å; D47-N49 PolarHBondContact OD1-N 3.2Å; D47-N50 PolarHBondContact O-N 3.08Å; D47-N50 PolarHBondContact OD1-N 3.15Å; D47-Y51 PolarHBondContact N-O 3.03Å; D47-Y51 PolarHBondContact OD1-N 2.79Å; D47-L53 HydrophobicContact CB-CD1 3.79Å
48E94.2Very high90.3Very high106 Ų10677.4 Ų77.450%0.49540%0.398SS..THydrogen-bonded Turntrans-64-22.7179.871.1-174.8-179.500113.3Q36 V37Q36-E48 HydrophobicContact CG-CG 4.25Å; V37-E48 PolarHBondContact O-N 3.23Å
49N94.6Very high90.3Very high95 Ų9577 Ų7751%0.50840%0.397SS..THydrogen-bonded Turntrans-96.55.7-178.9-63.7-61.5000112.6D47 Y51D47-N49 PolarHBondContact O-N 3.13Å; D47-N49 VanDerWaalsContact OD1-C 3.29Å; D47-N49 VanDerWaalsContact OD1-CA 3.32Å; D47-N49 WeakPolarHBondContact OD1-CA 3.49Å; D47-N49 WeakPolarHBondContact OD1-CB 3.36Å; D47-N49 PolarHBondContact OD1-N 3.2Å; N49-Y51 VanDerWaalsContact C-N 3.32Å; N49-Y51 HydrophobicContact CB-CD2 3.69Å; N49-Y51 HydrophobicContact CB-CE2 3.76Å
50N94.7Very high90.3Very high105 Ų10575.3 Ų75.356%0.56139%0.39SS*.  trans67.121.9-174.9-51.5-79000114.9H39 D47H39-N50 PolarHBondContact CE1-OD1 3.05Å; D47-N50 PolarHBondContact O-N 3.08Å; D47-N50 PolarHBondContact OD1-N 3.15Å
51Y94.6Very high90.2Very high161 Ų16175.3 Ų75.363%0.63139%0.394SS*.  trans-77.9132.2166.9-64-69.9000109.9Y46 D47 N49Y46-Y51 VanDerWaalsContact CA-O 3.3Å; Y46-Y51 WeakPolarHBondContact CA-O 3.33Å; D47-Y51 PolarHBondContact N-O 3.03Å; D47-Y51 PolarHBondContact OD1-N 2.79Å; N49-Y51 VanDerWaalsContact C-N 3.32Å; N49-Y51 HydrophobicContact CB-CD2 3.69Å; N49-Y51 HydrophobicContact CB-CE2 3.76Å
52P93.7Very high90.4Very high68 Ų6869.9 Ų69.944%0.44237%0.365SS..EExtended strand (participates in β ladder)trans-71.5131.8178.728.6-33.5000111I45 Y46I45-P52 WeakPolarHBondContact O-CA 3.48Å; Y46-P52 HydrophobicContact CD1-CB 4.09Å; Y46-P52 HydrophobicContact CE1-CB 3.91Å
53L92.8Very high90.7Very high10 Ų1067 Ų675%0.05234%0.337CS..EExtended strand (participates in β ladder)trans-84.9115.2169.1-77.273.5000108.9F28 Y33 F38 I45 D47 I55 L89F28-L53 HydrophobicContact CE1-CB 4.17Å; F28-L53 HydrophobicContact CE1-CD2 4.08Å; F28-L53 HydrophobicContact CE1-CG 4.29Å; F28-L53 HydrophobicContact CE2-CD2 4.34Å; F28-L53 HydrophobicContact CZ-CD2 3.7Å; F28-L53 HydrophobicContact CZ-CG 4.41Å; Y33-L53 HydrophobicContact CE2-CD2 4.46Å; F38-L53 HydrophobicContact CD1-CD1 4.13Å; F38-L53 HydrophobicContact CD1-CD2 3.89Å; F38-L53 HydrophobicContact CE1-CD1 4.33Å; F38-L53 HydrophobicContact CE1-CD2 3.7Å; I45-L53 HydrophobicContact CB-CB 4.47Å; I45-L53 HydrophobicContact CG2-CB 4.46Å; I45-L53 HydrophobicContact CG2-CD2 4.4Å; I45-L53 PolarHBondContact O-N 2.63Å; D47-L53 HydrophobicContact CB-CD1 3.79Å; L53-I55 PolarHBondContact O-N 2.68Å; L53-L89 HydrophobicContact CD2-CD1 4.47Å; L53-L89 HydrophobicContact CD2-CD2 3.52Å
54N82.1Confident91.1Very high117 Ų11764.7 Ų64.763%0.62632%0.319SS*.PPolyproline II helixtrans-77.2116.8175.9-67.9-39.7000109.6P27P27-N54 WeakPolarHBondContact CD-O 3.39Å; P27-N54 HydrophobicContact CG-CB 4.46Å; P27-N54 WeakPolarHBondContact CG-O 3.1Å
55I77.7Confident91.3Very high37 Ų3759.8 Ų59.819%0.1930%0.296CS..PPolyproline II helixtrans-88.6143.1169-55.2-64.6000108.4W26 L53 Q57 N93 W95W26-I55 HydrophobicContact CB-CD1 4.09Å; L53-I55 PolarHBondContact O-N 2.68Å; I55-Q57 PolarHBondContact O-N 2.79Å; I55-N93 WeakPolarHBondContact CD1-ND2 3.34Å; I55-N93 WeakPolarHBondContact CG1-OD1 3.5Å; I55-W95 HydrophobicContact CG2-CH2 4.05Å; I55-W95 HydrophobicContact CG2-CZ2 3.76Å
56L75.7Confident91.5Very high40 Ų4059.7 Ų59.721%0.20930%0.296CS..PPolyproline II helixtrans-62.8121.6173.9-64.1176.7000109T24 P27 D58 S59T24-L56 WeakPolarHBondContact O-CD1 3.21Å; P27-L56 HydrophobicContact CB-CD2 4Å; P27-L56 HydrophobicContact CB-CG 4.47Å; P27-L56 HydrophobicContact CG-CD2 4.36Å; L56-D58 PolarHBondContact O-N 3.22Å; L56-D58 VanDerWaalsContact O-N 3.11Å; L56-S59 WeakPolarHBondContact CB-OG 3.23Å; L56-S59 WeakPolarHBondContact O-CB 3.47Å; L56-S59 PolarHBondContact O-N 3.42Å; L56-S59 PolarHBondContact O-OG 3.49Å
57Q72.4Confident91.5Very high164 Ų16461.3 Ų61.377%0.76630%0.304SS*.Hα-helixtrans-56.1-35.5-170.3-171.1173.314.100112.8I55I55-Q57 PolarHBondContact O-N 2.79Å
58D89.9Confident91.5Very high44 Ų4468.6 Ų68.624%0.23533%0.331CS..Hα-helixtrans-75.6-26.6-177.9-83.718.7000113.4L56 N60 N61 I62 H155 T156L56-D58 PolarHBondContact O-N 3.22Å; L56-D58 VanDerWaalsContact O-N 3.11Å; D58-N60 PolarHBondContact O-N 3.39Å; D58-N61 PolarHBondContact O-N 3.39Å; D58-N61 VanDerWaalsContact O-N 3.1Å; D58-I62 HydrophobicContact CB-CD1 4.07Å; D58-I62 WeakPolarHBondContact O-CB 3.44Å; D58-I62 VanDerWaalsContact O-CG1 3.3Å; D58-I62 WeakPolarHBondContact O-CG1 3.45Å; D58-I62 PolarHBondContact O-N 2.89Å; D58-H155 HydrophobicContact CB-CB 4.35Å; D58-H155 WeakPolarHBondContact OD2-CA 3.4Å; D58-T156 WeakPolarHBondContact OD2-CB 3.33Å; D58-T156 PolarHBondContact OD2-N 3.24Å; D58-T156 PolarHBondContact OD2-OG1 3.22Å
59S95.4Very high91.6Very high0 Ų065.3 Ų65.30%032%0.315CS..Hα-helixtrans-55.2-50-177.4-63.50000111.7L25 L56 N61 I62 L63L25-S59 WeakPolarHBondContact CA-OG 3.15Å; L25-S59 WeakPolarHBondContact O-CB 3.46Å; L25-S59 PolarHBondContact O-OG 2.94Å; L56-S59 WeakPolarHBondContact CB-OG 3.23Å; L56-S59 WeakPolarHBondContact O-CB 3.47Å; L56-S59 PolarHBondContact O-N 3.42Å; L56-S59 PolarHBondContact O-OG 3.49Å; S59-N61 VanDerWaalsContact C-N 3.3Å; S59-N61 PolarHBondContact O-N 3.23Å; S59-I62 PolarHBondContact O-N 3.49Å; S59-L63 VanDerWaalsContact O-CG 3.25Å; S59-L63 WeakPolarHBondContact O-CG 2.95Å; S59-L63 PolarHBondContact O-N 3.49Å
60N93.8Very high91.6Very high41 Ų4168.8 Ų68.822%0.21933%0.326CS..Hα-helixtrans-58.4-42.2178.8-82.5-44.5000112.6D58 K64 W95D58-N60 PolarHBondContact O-N 3.39Å; N60-K64 WeakPolarHBondContact O-CB 3.28Å; N60-K64 WeakPolarHBondContact O-CD 3.49Å; N60-K64 WeakPolarHBondContact O-CG 3.41Å; N60-K64 PolarHBondContact O-N 2.94Å; N60-K64 VanDerWaalsContact O-N 3.17Å; N60-W95 PolarHBondContact OD1-NE1 3.25Å
61N93.5Very high91.7Very high90 Ų9069.7 Ų69.748%0.48133%0.33SS..Hα-helixtrans-71.7-39.2-179.2-71.8-25.3000111.7D58 S59 S65D58-N61 PolarHBondContact O-N 3.39Å; D58-N61 VanDerWaalsContact O-N 3.1Å; S59-N61 VanDerWaalsContact C-N 3.3Å; S59-N61 PolarHBondContact O-N 3.23Å; N61-S65 VanDerWaalsContact O-CB 3.23Å; N61-S65 WeakPolarHBondContact O-CB 3.49Å; N61-S65 PolarHBondContact O-N 3.1Å; N61-S65 PolarHBondContact O-OG 3.44Å
62I97Very high91.9Very high0 Ų062.4 Ų62.40%030%0.303CS..Hα-helixtrans-63.6-54.3177-69.4165000110.2L6 F19 D58 S59 K64 S65 I66 V154 F159L6-I62 HydrophobicContact CD1-CB 4.26Å; L6-I62 HydrophobicContact CD1-CG1 3.86Å; F19-I62 HydrophobicContact CZ-CG2 3.87Å; D58-I62 HydrophobicContact CB-CD1 4.07Å; D58-I62 WeakPolarHBondContact O-CB 3.44Å; D58-I62 VanDerWaalsContact O-CG1 3.3Å; D58-I62 WeakPolarHBondContact O-CG1 3.45Å; D58-I62 PolarHBondContact O-N 2.89Å; S59-I62 PolarHBondContact O-N 3.49Å; I62-K64 VanDerWaalsContact C-N 3.35Å; I62-K64 PolarHBondContact O-N 3.21Å; I62-S65 WeakPolarHBondContact O-CA 2.9Å; I62-S65 WeakPolarHBondContact O-CB 3.33Å; I62-S65 PolarHBondContact O-N 3.07Å; I62-I66 HydrophobicContact CG2-CD1 3.89Å; I62-I66 WeakPolarHBondContact O-CG1 3.46Å; I62-I66 PolarHBondContact O-N 3.45Å; I62-V154 HydrophobicContact CD1-CB 4.5Å; I62-V154 HydrophobicContact CD1-CG1 4.02Å; I62-V154 HydrophobicContact CD1-CG2 3.8Å; I62-F159 HydrophobicContact CD1-CB 4.08Å; I62-F159 HydrophobicContact CD1-CG 4.5Å; I62-F159 HydrophobicContact CG1-CB 4.48Å; I62-F159 HydrophobicContact CG1-CG 4.48Å; I62-F159 HydrophobicContact CG2-CD1 4.33Å; I62-F159 HydrophobicContact CG2-CD2 3.7Å; I62-F159 HydrophobicContact CG2-CE1 4.44Å; I62-F159 HydrophobicContact CG2-CE2 3.87Å; I62-F159 HydrophobicContact CG2-CG 3.95Å; I62-F159 HydrophobicContact CG2-CZ 4.24Å
63L97.5Very high92.1Very high0 Ų061.8 Ų61.80%030%0.295CS..Hα-helixtrans-59.2-45.2-178.3-61.6174.6000111.6F19 L25 S59 S65 I66 K67 L74 W95 L98 F99F19-L63 HydrophobicContact CD2-CD2 3.81Å; F19-L63 HydrophobicContact CE2-CD2 3.89Å; L25-L63 HydrophobicContact CD1-CD1 4.19Å; L25-L63 HydrophobicContact CD1-CD2 4.41Å; L25-L63 HydrophobicContact CD2-CD1 4.43Å; L25-L63 HydrophobicContact CD2-CD2 4.31Å; L25-L63 HydrophobicContact CD2-CG 4.49Å; S59-L63 VanDerWaalsContact O-CG 3.25Å; S59-L63 WeakPolarHBondContact O-CG 2.95Å; S59-L63 PolarHBondContact O-N 3.49Å; L63-S65 VanDerWaalsContact C-N 3.29Å; L63-S65 PolarHBondContact O-N 3.31Å; L63-I66 PolarHBondContact O-N 3.08Å; L63-K67 PolarHBondContact O-N 3.36Å; L63-K67 VanDerWaalsContact O-N 3.09Å; L63-L74 HydrophobicContact CB-CD2 4.1Å; L63-L74 HydrophobicContact CD2-CD1 3.88Å; L63-L74 HydrophobicContact CD2-CD2 3.88Å; L63-L74 HydrophobicContact CD2-CG 4.38Å; L63-W95 HydrophobicContact CD1-CD2 3.64Å; L63-W95 HydrophobicContact CD1-CE3 4.26Å; L63-W95 HydrophobicContact CD1-CG 3.75Å; L63-W95 HydrophobicContact CD1-CZ2 4.25Å; L63-L98 HydrophobicContact CB-CD1 3.81Å; L63-F99 HydrophobicContact CD1-CZ 4.17Å; L63-F99 HydrophobicContact CD2-CE1 4.01Å; L63-F99 HydrophobicContact CD2-CZ 4.14Å
64K95.8Very high92.4Very high106 Ų10661.3 Ų61.346%0.46129%0.293SS..Hα-helixtrans-63.9-33.5175.3-72.2174-176.3174.50112.6N60 I62 R68 L98N60-K64 WeakPolarHBondContact O-CB 3.28Å; N60-K64 WeakPolarHBondContact O-CD 3.49Å; N60-K64 WeakPolarHBondContact O-CG 3.41Å; N60-K64 PolarHBondContact O-N 2.94Å; N60-K64 VanDerWaalsContact O-N 3.17Å; I62-K64 VanDerWaalsContact C-N 3.35Å; I62-K64 PolarHBondContact O-N 3.21Å; K64-R68 WeakPolarHBondContact O-CG 3.43Å; K64-R68 PolarHBondContact O-N 3.11Å; K64-R68 PolarHBondContact O-NH1 3.44Å; K64-L98 HydrophobicContact CG-CD1 4Å
65S96.3Very high93.2Very high15 Ų1555.7 Ų55.711%0.10526%0.263CS..Hα-helixtrans-70.9-42.2178.2-61.70000112N61 I62 L63 K67 R68N61-S65 VanDerWaalsContact O-CB 3.23Å; N61-S65 WeakPolarHBondContact O-CB 3.49Å; N61-S65 PolarHBondContact O-N 3.1Å; N61-S65 PolarHBondContact O-OG 3.44Å; I62-S65 WeakPolarHBondContact O-CA 2.9Å; I62-S65 WeakPolarHBondContact O-CB 3.33Å; I62-S65 PolarHBondContact O-N 3.07Å; L63-S65 VanDerWaalsContact C-N 3.29Å; L63-S65 PolarHBondContact O-N 3.31Å; S65-K67 VanDerWaalsContact C-N 3.29Å; S65-K67 PolarHBondContact O-N 2.63Å; S65-R68 PolarHBondContact O-N 3.31Å; S65-R68 PolarHBondContact OG-NH2 3.22Å
66I97.9Very high94.2Very high0 Ų054 Ų540%025%0.254CS..Hα-helixtrans-58.3-45173.2-63.1165.2000110F7 I17 F19 I62 L63 R68 E69 I72 L74 F159F7-I66 HydrophobicContact CE2-CG1 3.98Å; F7-I66 HydrophobicContact CZ-CG1 4.02Å; I17-I66 HydrophobicContact CB-CD1 4.38Å; I17-I66 HydrophobicContact CD1-CD1 4.03Å; I17-I66 HydrophobicContact CD1-CG1 4.06Å; I17-I66 HydrophobicContact CD1-CG2 4.17Å; I17-I66 HydrophobicContact CG2-CD1 4.03Å; F19-I66 HydrophobicContact CE2-CD1 3.6Å; F19-I66 HydrophobicContact CZ-CD1 4.02Å; I62-I66 HydrophobicContact CG2-CD1 3.89Å; I62-I66 WeakPolarHBondContact O-CG1 3.46Å; I62-I66 PolarHBondContact O-N 3.45Å; L63-I66 PolarHBondContact O-N 3.08Å; I66-R68 PolarHBondContact O-N 3.23Å; I66-R68 VanDerWaalsContact O-N 3.08Å; I66-E69 WeakPolarHBondContact O-CB 3.36Å; I66-E69 PolarHBondContact O-N 3.37Å; I66-I72 HydrophobicContact CG2-CG2 3.87Å; I66-L74 HydrophobicContact CB-CD2 4.48Å; I66-L74 HydrophobicContact CD1-CD1 3.94Å; I66-L74 HydrophobicContact CG2-CB 4.13Å; I66-L74 HydrophobicContact CG2-CD1 4.27Å; I66-L74 HydrophobicContact CG2-CD2 4.47Å; I66-F159 HydrophobicContact CD1-CE2 3.76Å; I66-F159 HydrophobicContact CD1-CZ 3.78Å; I66-F159 HydrophobicContact CG1-CE2 4.22Å; I66-F159 HydrophobicContact CG1-CZ 3.7Å
67K96.6Very high95.3Very high80 Ų8052 Ų5235%0.34824%0.244SC..THydrogen-bonded Turntrans-66.7-14.4-176.7-16151.3168.51780114.7L63 S65 L98 D100L63-K67 PolarHBondContact O-N 3.36Å; L63-K67 VanDerWaalsContact O-N 3.09Å; S65-K67 VanDerWaalsContact C-N 3.29Å; S65-K67 PolarHBondContact O-N 2.63Å; K67-L98 HydrophobicContact CB-CD2 4.21Å; K67-L98 HydrophobicContact CG-CD2 4.17Å; K67-D100 IonicContact NZ-OD1 2.97Å; K67-D100 PolarHBondContact NZ-OD1 3.28Å; K67-D100 IonicContact NZ-OD2 2.62Å; K67-D100 PolarHBondContact NZ-OD2 2.8Å
68R96.1Very high96.5Very high162 Ų16244.2 Ų44.261%0.61121%0.207SC*.THydrogen-bonded Turntrans-85.4-16.2172.5-68.7-173.2-60.2-91.57.3113K64 S65 I66K64-R68 WeakPolarHBondContact O-CG 3.43Å; K64-R68 PolarHBondContact O-N 3.11Å; K64-R68 PolarHBondContact O-NH1 3.44Å; S65-R68 PolarHBondContact O-N 3.31Å; S65-R68 PolarHBondContact OG-NH2 3.22Å; I66-R68 PolarHBondContact O-N 3.23Å; I66-R68 VanDerWaalsContact O-N 3.08Å
69E96.7Very high96.9Very high37 Ų3746.1 Ų46.117%0.17321%0.211CC..SBendtrans-78.1131.9176.5-62.6-59.4130.200110.1F7 K13 I66 I72F7-E69 HydrophobicContact CB-CG 4.25Å; F7-E69 HydrophobicContact CD1-CG 4.17Å; F7-E69 HydrophobicContact CD2-CG 3.36Å; F7-E69 HydrophobicContact CE1-CG 4.34Å; F7-E69 HydrophobicContact CE2-CG 3.59Å; F7-E69 HydrophobicContact CG-CG 3.67Å; F7-E69 HydrophobicContact CZ-CG 4.06Å; K13-E69 IonicContact NZ-OE2 2.64Å; K13-E69 PolarHBondContact NZ-OE2 2.91Å; I66-E69 WeakPolarHBondContact O-CB 3.36Å; I66-E69 PolarHBondContact O-N 3.37Å; E69-I72 HydrophobicContact CB-CB 4.34Å; E69-I72 HydrophobicContact CB-CD1 3.64Å; E69-I72 HydrophobicContact CB-CG1 3.94Å; E69-I72 HydrophobicContact CG-CD1 4.12Å
70K94.2Very high97.1Very high167 Ų16746.1 Ų46.173%0.72621%0.211SC*.THydrogen-bonded Turntrans-70.3144175-161.7-164.2166.2-168.40109.4I72K70-I72 PolarHBondContact O-N 3.42Å
71D96.1Very high97.2Very high124 Ų12448.2 Ų48.266%0.66323%0.227SC*.THydrogen-bonded Turntrans64.517.9171.2-48.8-44.6000114.6
72I98.4Very high97.4Very high9 Ų944.2 Ų44.25%0.04621%0.206CC..  trans-112.1116.7170-50-170.3000109.3F7 K13 P14 I17 I66 E69 K70F7-I72 HydrophobicContact CD1-CD1 4.15Å; F7-I72 HydrophobicContact CE1-CD1 3.51Å; F7-I72 HydrophobicContact CZ-CD1 3.88Å; K13-I72 HydrophobicContact CB-CD1 4.06Å; K13-I72 HydrophobicContact CD-CD1 4.13Å; P14-I72 WeakPolarHBondContact O-CG1 3.48Å; I17-I72 HydrophobicContact CD1-CG2 3.98Å; I17-I72 HydrophobicContact CG1-CG2 3.98Å; I66-I72 HydrophobicContact CG2-CG2 3.87Å; E69-I72 HydrophobicContact CB-CB 4.34Å; E69-I72 HydrophobicContact CB-CD1 3.64Å; E69-I72 HydrophobicContact CB-CG1 3.94Å; E69-I72 HydrophobicContact CG-CD1 4.12Å; K70-I72 PolarHBondContact O-N 3.42Å
73L98.7Very high97.5Very high54 Ų5445.2 Ų45.228%0.28321%0.212SC..EExtended strand (participates in β ladder)trans-81.4146.9169.4-63.3-176.6000110.5E15 L16 I17 D100 T120 I122E15-L73 PolarHBondContact O-N 2.96Å; L16-L73 WeakPolarHBondContact CA-O 3.28Å; L16-L73 HydrophobicContact CD1-CB 3.74Å; I17-L73 PolarHBondContact N-O 2.95Å; L73-D100 HydrophobicContact CD2-CB 4.17Å; L73-T120 HydrophobicContact CD1-CG2 3.89Å; L73-I122 HydrophobicContact CD1-CD1 3.87Å; L73-I122 HydrophobicContact CG-CD1 4.39Å
74L98.8Very high97.5Very high0 Ų051.3 Ų51.30%024%0.24CC..EExtended strand (participates in β ladder)trans-117.2131.6177.4178.457.3000109.7F19 L63 I66 L98 F99 D100 H101F19-L74 HydrophobicContact CD2-CD1 3.88Å; F19-L74 HydrophobicContact CE2-CD1 3.9Å; L63-L74 HydrophobicContact CB-CD2 4.1Å; L63-L74 HydrophobicContact CD2-CD1 3.88Å; L63-L74 HydrophobicContact CD2-CD2 3.88Å; L63-L74 HydrophobicContact CD2-CG 4.38Å; I66-L74 HydrophobicContact CB-CD2 4.48Å; I66-L74 HydrophobicContact CD1-CD1 3.94Å; I66-L74 HydrophobicContact CG2-CB 4.13Å; I66-L74 HydrophobicContact CG2-CD1 4.27Å; I66-L74 HydrophobicContact CG2-CD2 4.47Å; L74-L98 HydrophobicContact CD2-CB 4.14Å; L74-F99 HydrophobicContact CD1-CD1 4.29Å; L74-F99 HydrophobicContact CD1-CE1 4.1Å; L74-F99 HydrophobicContact CD2-CD1 4.3Å; L74-F99 HydrophobicContact CD2-CE1 4.42Å; L74-F99 HydrophobicContact CG-CD1 3.72Å; L74-F99 HydrophobicContact CG-CE1 3.97Å; L74-F99 CarbonylContact O-C 3.36Å; L74-D100 PolarHBondContact N-OD2 3.18Å; L74-D100 WeakPolarHBondContact O-CB 3.21Å; L74-D100 PolarHBondContact O-N 3.09Å; L74-H101 PolarHBondContact O-N 3.13Å
75A98.9Very high97.6Very high0 Ų046.4 Ų46.40%022%0.22CC..EExtended strand (participates in β ladder)trans-137.5163.2177.300000112.8L16 I17 V18 F19 F99 H101 L116L16-A75 HydrophobicContact CD1-CB 3.91Å; I17-A75 PolarHBondContact O-N 3.42Å; V18-A75 WeakPolarHBondContact CA-O 3.5Å; V18-A75 HydrophobicContact CG1-CB 4.46Å; V18-A75 HydrophobicContact CG2-CB 4.33Å; F19-A75 PolarHBondContact N-O 2.97Å; A75-F99 WeakPolarHBondContact O-CE1 3.46Å; A75-H101 CarbonylContact C-O 3.33Å; A75-H101 WeakPolarHBondContact CA-O 3.23Å; A75-H101 HydrophobicContact CB-CB 4.01Å; A75-H101 VanDerWaalsContact CB-O 3.25Å; A75-H101 WeakPolarHBondContact CB-O 3.05Å; A75-L116 HydrophobicContact CB-CD1 4.47Å; A75-L116 HydrophobicContact CB-CD2 3.89Å
76C98.8Very high97.6Very high0 Ų045.7 Ų45.70%022%0.215CC..EExtended strand (participates in β ladder)trans-119.6150.1162.872.30000111.5F19 L21 F99 H101 E103F19-C76 CarbonylContact O-C 3.56Å; F19-C76 WeakPolarHBondContact O-CA 3.37Å; F19-C76 WeakPolarHBondContact O-CB 3.34Å; L21-C76 HydrophobicContact CD2-CB 3.79Å; L21-C76 HydrophobicContact CG-CB 4.34Å; C76-F99 HydrophobicContact CB-CD1 4.13Å; C76-F99 HydrophobicContact CB-CD2 4.43Å; C76-F99 HydrophobicContact CB-CE1 3.77Å; C76-F99 HydrophobicContact CB-CE2 4.06Å; C76-F99 HydrophobicContact CB-CG 4.48Å; C76-F99 HydrophobicContact CB-CZ 3.74Å; C76-H101 PolarHBondContact N-O 3.45Å; C76-H101 VanDerWaalsContact N-O 3.07Å; C76-E103 PolarHBondContact O-N 2.89Å
77A98.8Very high97.6Very high0 Ų050.4 Ų50.40%023%0.232CC..EExtended strand (participates in β ladder)trans-136.9108173.100000107.8V18 F19 D20 E103 K109 H112 F113 L116V18-A77 HydrophobicContact CG1-CB 3.78Å; F19-A77 PolarHBondContact O-N 3.21Å; D20-A77 WeakPolarHBondContact CA-O 3.4Å; A77-E103 CarbonylContact C-O 3.53Å; A77-E103 VanDerWaalsContact CA-O 3.25Å; A77-E103 WeakPolarHBondContact CA-O 3.27Å; A77-E103 HydrophobicContact CB-CB 4.47Å; A77-K109 HydrophobicContact CB-CD 4.5Å; A77-K109 PolarHBondContact O-NZ 3.11Å; A77-H112 HydrophobicContact CB-CB 3.89Å; A77-F113 HydrophobicContact CB-CE2 4.43Å; A77-L116 HydrophobicContact CB-CD1 4.46Å
78S98.6Very high97.6Very high0 Ų049.5 Ų49.50%023%0.229CC..EExtended strand (participates in β ladder)trans-125.8140.3-177.9161.40000111.8T80 E103 Y105 H112S78-T80 WeakPolarHBondContact OG-CG2 3.14Å; S78-E103 PolarHBondContact N-O 3.32Å; S78-Y105 PolarHBondContact O-N 2.89Å; S78-Y105 VanDerWaalsContact O-N 3.12Å; S78-H112 PolarHBondContact O-CE1 2.94Å; S78-H112 VanDerWaalsContact O-CE1 3.3Å; S78-H112 PolarHBondContact O-NE2 3.19Å
79R98.1Very high97.7Very high83 Ų8341.8 Ų41.831%0.31320%0.2SC..  trans-99.684.8-178.9-64.1179.864.5148.11.4109.5N107 K109 N136 E139R79-N107 VanDerWaalsContact CG-O 3.23Å; R79-N107 WeakPolarHBondContact CG-O 3.36Å; R79-N107 PolarHBondContact NE-O 2.87Å; R79-K109 HydrophobicContact CG-CD 4.19Å; R79-K109 HydrophobicContact CG-CG 4.5Å; R79-N136 VanDerWaalsContact CD-OD1 3.27Å; R79-N136 WeakPolarHBondContact CD-OD1 3.47Å; R79-N136 PolarHBondContact NH1-OD1 3.21Å; R79-N136 VanDerWaalsContact NH1-OD1 3.13Å; R79-E139 IonicContact NH1-OE1 2.74Å; R79-E139 IonicContact NH1-OE2 2.66Å; R79-E139 PolarHBondContact NH1-OE2 3.39Å
80T97.8Very high97.7Very high0 Ų040 Ų400%019%0.192CC..  trans-140138.9-179.3168.40000110.9D31 S78 S82 V83 A86 I104 Y105 P106D31-T80 PolarHBondContact OD1-OG1 3.14Å; S78-T80 WeakPolarHBondContact OG-CG2 3.14Å; T80-S82 VanDerWaalsContact C-N 3.33Å; T80-S82 WeakPolarHBondContact OG1-CA 3.32Å; T80-S82 WeakPolarHBondContact OG1-CB 3.41Å; T80-S82 PolarHBondContact OG1-N 2.94Å; T80-V83 WeakPolarHBondContact O-CG2 3.49Å; T80-A86 HydrophobicContact CG2-CB 4.03Å; T80-I104 HydrophobicContact CG2-CG2 3.53Å; T80-Y105 CarbonylContact O-C 3.58Å; T80-P106 VanDerWaalsContact O-CD 3.23Å; T80-P106 WeakPolarHBondContact O-CD 3.4Å
81P97.5Very high97.8Very high86 Ų8637.2 Ų37.256%0.55818%0.181SC*.SBendtrans-71-26.4163.231.5-35.5000112.7D31 V83 P106D31-P81 WeakPolarHBondContact OD1-CD 3.25Å; D31-P81 WeakPolarHBondContact OD2-CD 3.49Å; P81-V83 PolarHBondContact O-N 2.9Å; P81-P106 HydrophobicContact CB-CB 4.49Å
82S97.6Very high97.8Very high5 Ų532.7 Ų32.74%0.03516%0.157CC..  trans-81.951.5-177.6-42.80000111.6D31 T80 E84 T85 A86D31-S82 WeakPolarHBondContact CA-OG 3.43Å; D31-S82 WeakPolarHBondContact OD1-CB 3.49Å; D31-S82 PolarHBondContact OD1-OG 2.79Å; T80-S82 VanDerWaalsContact C-N 3.33Å; T80-S82 WeakPolarHBondContact OG1-CA 3.32Å; T80-S82 WeakPolarHBondContact OG1-CB 3.41Å; T80-S82 PolarHBondContact OG1-N 2.94Å; S82-E84 VanDerWaalsContact C-N 3.3Å; S82-E84 PolarHBondContact O-N 3.18Å; S82-T85 WeakPolarHBondContact O-CB 3.43Å; S82-T85 PolarHBondContact O-N 3.38Å; S82-A86 PolarHBondContact O-N 2.93Å
83V98Very high97.6Very high22 Ų2233.1 Ų33.113%0.13316%0.159CC..Hα-helixtrans-58.3-40.8-170.2179.10000112.3T80 P81 R87 I104T80-V83 WeakPolarHBondContact O-CG2 3.49Å; P81-V83 PolarHBondContact O-N 2.9Å; V83-R87 WeakPolarHBondContact O-CB 3.48Å; V83-R87 WeakPolarHBondContact O-CG 3.5Å; V83-R87 PolarHBondContact O-N 3.17Å; V83-I104 HydrophobicContact CG1-CB 4.46Å; V83-I104 HydrophobicContact CG1-CG2 4.19Å; V83-I104 WeakPolarHBondContact CG1-O 3.47Å
84E97.6Very high97.4Very high127 Ų12731.7 Ų31.759%0.59316%0.158SC*.Hα-helixtrans-72.2-38.2-178.8-61.4-49.7137.200112S82 R87 Q88S82-E84 VanDerWaalsContact C-N 3.3Å; S82-E84 PolarHBondContact O-N 3.18Å; E84-R87 PolarHBondContact O-N 2.92Å; E84-R87 IonicContact OE1-NH1 3.39Å; E84-R87 PolarHBondContact OE1-NH1 3.17Å; E84-Q88 WeakPolarHBondContact O-CB 3.45Å; E84-Q88 PolarHBondContact O-N 3Å
85T97.7Very high97.3Very high4 Ų431.7 Ų31.73%0.02516%0.158CC..Hα-helixtrans-58.4-50.3171-68.10000111C30 Y33 S35 F38 S82 R87 Q88 L89C30-T85 HydrophobicContact CB-CG2 4.18Å; C30-T85 WeakPolarHBondContact O-CG2 3.38Å; Y33-T85 WeakPolarHBondContact O-CG2 3.44Å; Y33-T85 PolarHBondContact O-OG1 3.02Å; S35-T85 PolarHBondContact N-OG1 3.48Å; F38-T85 HydrophobicContact CE2-CG2 3.83Å; F38-T85 HydrophobicContact CZ-CG2 3.81Å; S82-T85 WeakPolarHBondContact O-CB 3.43Å; S82-T85 PolarHBondContact O-N 3.38Å; T85-R87 VanDerWaalsContact C-N 3.34Å; T85-R87 PolarHBondContact O-N 2.85Å; T85-Q88 PolarHBondContact O-N 2.99Å; T85-L89 HydrophobicContact CG2-CD1 4.22Å; T85-L89 WeakPolarHBondContact O-CG 3.35Å; T85-L89 PolarHBondContact O-N 2.98Å
86A97.9Very high97.2Very high0 Ų034.1 Ų34.10%017%0.171CC..Hα-helixtrans-59.3-43.4177.500000112.2L21 T80 S82 L89 V90 I104L21-A86 HydrophobicContact CD1-CB 4.31Å; T80-A86 HydrophobicContact CG2-CB 4.03Å; S82-A86 PolarHBondContact O-N 2.93Å; A86-L89 PolarHBondContact O-N 2.95Å; A86-V90 WeakPolarHBondContact O-CB 3.43Å; A86-V90 VanDerWaalsContact O-CG2 3.26Å; A86-V90 WeakPolarHBondContact O-CG2 3.48Å; A86-V90 PolarHBondContact O-N 2.94Å; A86-I104 HydrophobicContact CB-CG2 3.72Å
87R97.7Very high97.2Very high99 Ų9942.1 Ų42.137%0.37421%0.205SC..Hα-helixtrans-64.2-40.7176.4-77.5-179.2176.7130.910.4112.6V83 E84 T85 V90 H91 I104V83-R87 WeakPolarHBondContact O-CB 3.48Å; V83-R87 WeakPolarHBondContact O-CG 3.5Å; V83-R87 PolarHBondContact O-N 3.17Å; E84-R87 PolarHBondContact O-N 2.92Å; E84-R87 IonicContact OE1-NH1 3.39Å; E84-R87 PolarHBondContact OE1-NH1 3.17Å; T85-R87 VanDerWaalsContact C-N 3.34Å; T85-R87 PolarHBondContact O-N 2.85Å; R87-V90 PolarHBondContact O-N 2.66Å; R87-H91 WeakPolarHBondContact O-CB 3.49Å; R87-H91 PolarHBondContact O-N 3.47Å; R87-I104 HydrophobicContact CG-CD1 4.19Å
88Q96.6Very high97.1Very high60 Ų6043.4 Ų43.428%0.2821%0.212SC..Hα-helixtrans-62.5-44.7177-173.7174.610.300111.1Q36 F38 E84 T85 H91 L92Q36-Q88 PolarHBondContact O-OE1 3.49Å; F38-Q88 HydrophobicContact CD2-CG 4.01Å; E84-Q88 WeakPolarHBondContact O-CB 3.45Å; E84-Q88 PolarHBondContact O-N 3Å; T85-Q88 PolarHBondContact O-N 2.99Å; Q88-H91 PolarHBondContact O-N 3.35Å; Q88-L92 HydrophobicContact CG-CD1 4.08Å; Q88-L92 HydrophobicContact CG-CG 4.5Å; Q88-L92 WeakPolarHBondContact O-CG 3.36Å; Q88-L92 PolarHBondContact O-N 2.95Å
89L96.7Very high97.1Very high0 Ų044 Ų440%022%0.215CC..Hα-helixtrans-64.3-42.3176.8-68.6173.8000112.2W26 F28 C30 F38 I45 L53 T85 A86 H91 L92 N93W26-L89 HydrophobicContact CH2-CB 3.9Å; W26-L89 HydrophobicContact CH2-CD1 4.42Å; W26-L89 HydrophobicContact CZ2-CD1 4.36Å; W26-L89 HydrophobicContact CZ3-CB 3.89Å; F28-L89 HydrophobicContact CE2-CD1 3.73Å; F28-L89 HydrophobicContact CZ-CD1 4.01Å; C30-L89 HydrophobicContact CB-CD1 4.07Å; F38-L89 HydrophobicContact CD1-CD2 3.87Å; F38-L89 HydrophobicContact CD2-CD2 4.07Å; F38-L89 HydrophobicContact CD2-CG 4.46Å; F38-L89 HydrophobicContact CE1-CD2 3.89Å; F38-L89 HydrophobicContact CE2-CD2 4.11Å; F38-L89 HydrophobicContact CE2-CG 4.17Å; F38-L89 HydrophobicContact CG-CD2 3.96Å; F38-L89 HydrophobicContact CZ-CD1 4.32Å; F38-L89 HydrophobicContact CZ-CD2 3.99Å; F38-L89 HydrophobicContact CZ-CG 4.21Å; I45-L89 HydrophobicContact CG2-CD2 4.29Å; L53-L89 HydrophobicContact CD2-CD1 4.47Å; L53-L89 HydrophobicContact CD2-CD2 3.52Å; T85-L89 HydrophobicContact CG2-CD1 4.22Å; T85-L89 WeakPolarHBondContact O-CG 3.35Å; T85-L89 PolarHBondContact O-N 2.98Å; A86-L89 PolarHBondContact O-N 2.95Å; L89-H91 VanDerWaalsContact C-N 3.33Å; L89-H91 PolarHBondContact O-N 2.75Å; L89-L92 PolarHBondContact O-N 2.97Å; L89-N93 WeakPolarHBondContact O-CB 3.46Å; L89-N93 PolarHBondContact O-N 2.79Å; L89-N93 PolarHBondContact O-ND2 3.08Å
90V97Very high97.2Very high1 Ų142.9 Ų42.91%0.00622%0.215CC..Hα-helixtrans-58-45.2172.8165.60000111.1L21 W26 A86 R87 N93 G94 W95 D96 F99 M102 I104L21-V90 HydrophobicContact CD1-CG2 4.02Å; L21-V90 HydrophobicContact CD2-CG2 4.26Å; W26-V90 HydrophobicContact CH2-CG2 4.04Å; W26-V90 HydrophobicContact CZ3-CG2 4.11Å; A86-V90 WeakPolarHBondContact O-CB 3.43Å; A86-V90 VanDerWaalsContact O-CG2 3.26Å; A86-V90 WeakPolarHBondContact O-CG2 3.48Å; A86-V90 PolarHBondContact O-N 2.94Å; R87-V90 PolarHBondContact O-N 2.66Å; V90-N93 PolarHBondContact O-N 3.26Å; V90-G94 PolarHBondContact O-N 3.37Å; V90-W95 HydrophobicContact CG1-CB 3.95Å; V90-W95 HydrophobicContact CG2-CE3 4.37Å; V90-W95 PolarHBondContact O-N 3.06Å; V90-D96 HydrophobicContact CG1-CB 4.18Å; V90-F99 HydrophobicContact CG1-CD2 4.08Å; V90-F99 HydrophobicContact CG1-CE2 4.29Å; V90-M102 HydrophobicContact CG1-SD 3.76Å; V90-I104 HydrophobicContact CG2-CD1 4.49Å
91H96.4Very high97.2Very high107 Ų10745.1 Ų45.150%0.49523%0.226SC..Hα-helixtrans-65.4-46178.7177.870.2000112.7R87 Q88 L89 N93 G94 D96R87-H91 WeakPolarHBondContact O-CB 3.49Å; R87-H91 PolarHBondContact O-N 3.47Å; Q88-H91 PolarHBondContact O-N 3.35Å; L89-H91 VanDerWaalsContact C-N 3.33Å; L89-H91 PolarHBondContact O-N 2.75Å; H91-N93 PolarHBondContact O-N 2.79Å; H91-G94 WeakPolarHBondContact O-CA 3.44Å; H91-G94 PolarHBondContact O-N 3.43Å; H91-D96 IonicContact CE1-OD2 3.65Å; H91-D96 IonicContact CG-OD2 3.81Å; H91-D96 IonicContact ND1-OD2 2.78Å; H91-D96 PolarHBondContact ND1-OD2 3.49Å
92L95.5Very high97.3Very high30 Ų3044.2 Ų44.216%0.15721%0.214CC..Hα-helixtrans-64.8-30.7179.2-70.6173000112.2F38 K40 I45 Q88 L89 G94F38-L92 HydrophobicContact CB-CD1 3.47Å; F38-L92 VanDerWaalsContact CB-CD1 3.47Å; F38-L92 HydrophobicContact CG-CD1 4.39Å; K40-L92 HydrophobicContact CB-CD2 4.11Å; K40-L92 VanDerWaalsContact CD-O 3.3Å; K40-L92 WeakPolarHBondContact CD-O 3.35Å; K40-L92 WeakPolarHBondContact CE-O 3.46Å; K40-L92 PolarHBondContact NZ-O 2.99Å; I45-L92 HydrophobicContact CD1-CB 3.63Å; I45-L92 HydrophobicContact CG1-CB 4.07Å; I45-L92 HydrophobicContact CG2-CD1 4.11Å; Q88-L92 HydrophobicContact CG-CD1 4.08Å; Q88-L92 HydrophobicContact CG-CG 4.5Å; Q88-L92 WeakPolarHBondContact O-CG 3.36Å; Q88-L92 PolarHBondContact O-N 2.95Å; L89-L92 PolarHBondContact O-N 2.97Å; L92-G94 PolarHBondContact O-N 3.06Å
93N94.6Very high97.3Very high18 Ų1844.2 Ų44.210%0.09621%0.214CC..THydrogen-bonded Turntrans-74.9-11.9170.2-80.7-72.7000113.7I45 I55 L89 V90 H91 W95I45-N93 VanDerWaalsContact CD1-ND2 3.32Å; I45-N93 WeakPolarHBondContact CD1-ND2 3.36Å; I55-N93 WeakPolarHBondContact CD1-ND2 3.34Å; I55-N93 WeakPolarHBondContact CG1-OD1 3.5Å; L89-N93 WeakPolarHBondContact O-CB 3.46Å; L89-N93 PolarHBondContact O-N 2.79Å; L89-N93 PolarHBondContact O-ND2 3.08Å; V90-N93 PolarHBondContact O-N 3.26Å; H91-N93 PolarHBondContact O-N 2.79Å; N93-W95 HydrophobicContact CB-CD2 3.63Å; N93-W95 HydrophobicContact CB-CE3 4.26Å; N93-W95 HydrophobicContact CB-CG 3.78Å; N93-W95 HydrophobicContact CB-CZ2 4.04Å; N93-W95 PolarHBondContact O-N 3.15Å
94G94.8Very high97.4Very high24 Ų2443.2 Ų43.225%0.24721%0.208CC..THydrogen-bonded Turntrans71.718.2-174.800000113.4V90 H91 L92 D96V90-G94 PolarHBondContact O-N 3.37Å; H91-G94 WeakPolarHBondContact O-CA 3.44Å; H91-G94 PolarHBondContact O-N 3.43Å; L92-G94 PolarHBondContact O-N 3.06Å; G94-D96 VanDerWaalsContact C-OD1 3.3Å; G94-D96 WeakPolarHBondContact CA-OD1 3.25Å
95W97.2Very high97.4Very high0 Ų039.9 Ų39.90%019%0.19CC..G310 helixtrans-79.6-21-179.1-63-10.8000112.7L25 W26 I55 N60 L63 V90 N93 K97 L98 F99L25-W95 HydrophobicContact CB-CH2 3.68Å; L25-W95 HydrophobicContact CB-CZ3 3.71Å; L25-W95 HydrophobicContact CD1-CE3 4.18Å; L25-W95 HydrophobicContact CD1-CH2 4.42Å; L25-W95 HydrophobicContact CD1-CZ3 3.87Å; L25-W95 HydrophobicContact CG-CZ3 4.44Å; W26-W95 HydrophobicContact CD2-CZ3 4.49Å; W26-W95 HydrophobicContact CE3-CE3 4.38Å; W26-W95 AromaticContact CE3-CH2 3.74Å; W26-W95 HydrophobicContact CE3-CH2 3.74Å; W26-W95 AromaticContact CE3-CZ3 3.34Å; W26-W95 HydrophobicContact CE3-CZ3 3.34Å; W26-W95 HydrophobicContact CZ3-CE3 4.07Å; W26-W95 HydrophobicContact CZ3-CH2 4.26Å; W26-W95 AromaticContact CZ3-CZ3 3.43Å; W26-W95 HydrophobicContact CZ3-CZ3 3.43Å; W26-W95 VanDerWaalsContact CZ3-CZ3 3.43Å; I55-W95 HydrophobicContact CG2-CH2 4.05Å; I55-W95 HydrophobicContact CG2-CZ2 3.76Å; N60-W95 PolarHBondContact OD1-NE1 3.25Å; L63-W95 HydrophobicContact CD1-CD2 3.64Å; L63-W95 HydrophobicContact CD1-CE3 4.26Å; L63-W95 HydrophobicContact CD1-CG 3.75Å; L63-W95 HydrophobicContact CD1-CZ2 4.25Å; V90-W95 HydrophobicContact CG1-CB 3.95Å; V90-W95 HydrophobicContact CG2-CE3 4.37Å; V90-W95 PolarHBondContact O-N 3.06Å; N93-W95 HydrophobicContact CB-CD2 3.63Å; N93-W95 HydrophobicContact CB-CE3 4.26Å; N93-W95 HydrophobicContact CB-CG 3.78Å; N93-W95 HydrophobicContact CB-CZ2 4.04Å; N93-W95 PolarHBondContact O-N 3.15Å; W95-K97 PolarHBondContact O-N 3.42Å; W95-L98 WeakPolarHBondContact O-CA 3.23Å; W95-L98 WeakPolarHBondContact O-CB 3.27Å; W95-L98 PolarHBondContact O-N 3.45Å; W95-F99 HydrophobicContact CB-CD2 3.84Å; W95-F99 HydrophobicContact CB-CE2 3.57Å; W95-F99 HydrophobicContact CB-CZ 4.48Å; W95-F99 HydrophobicContact CD2-CE2 4.46Å; W95-F99 HydrophobicContact CE3-CE2 4.14Å; W95-F99 HydrophobicContact CG-CE2 4.3Å; W95-F99 VanDerWaalsContact O-CD2 3.24Å; W95-F99 WeakPolarHBondContact O-CD2 3.46Å; W95-F99 PolarHBondContact O-N 3.23Å
96D97.1Very high97.4Very high51 Ų5144 Ų4427%0.27322%0.217SC..G310 helixtrans-55.3-29.2169.363.5-29.6000112.8V90 H91 G94V90-D96 HydrophobicContact CG1-CB 4.18Å; H91-D96 IonicContact CE1-OD2 3.65Å; H91-D96 IonicContact CG-OD2 3.81Å; H91-D96 IonicContact ND1-OD2 2.78Å; H91-D96 PolarHBondContact ND1-OD2 3.49Å; G94-D96 VanDerWaalsContact C-OD1 3.3Å; G94-D96 WeakPolarHBondContact CA-OD1 3.25Å
97K97.3Very high97.4Very high167 Ų16747.5 Ų47.573%0.72624%0.236SC*.G310 helixtrans-83.4-12.9174.2-61.3172.8-171.6174.40113.6W95W95-K97 PolarHBondContact O-N 3.42Å
98L98.2Very high97.4Very high27 Ų2744 Ų4414%0.14123%0.227CC..THydrogen-bonded Turntrans-100.1-41.4-179.2-58.8-179.5000111.7L63 K64 K67 L74 W95 D100L63-L98 HydrophobicContact CB-CD1 3.81Å; K64-L98 HydrophobicContact CG-CD1 4Å; K67-L98 HydrophobicContact CB-CD2 4.21Å; K67-L98 HydrophobicContact CG-CD2 4.17Å; L74-L98 HydrophobicContact CD2-CB 4.14Å; W95-L98 WeakPolarHBondContact O-CA 3.23Å; W95-L98 WeakPolarHBondContact O-CB 3.27Å; W95-L98 PolarHBondContact O-N 3.45Å; L98-D100 PolarHBondContact O-N 3.23Å
99F98.6Very high97.5Very high13 Ų1341.2 Ų41.26%0.05721%0.214CC..  trans-71.6121.2177.9-68.6-56.4000111.2L25 L63 L74 A75 C76 V90 W95 M102L25-F99 HydrophobicContact CD1-CZ 3.81Å; L63-F99 HydrophobicContact CD1-CZ 4.17Å; L63-F99 HydrophobicContact CD2-CE1 4.01Å; L63-F99 HydrophobicContact CD2-CZ 4.14Å; L74-F99 HydrophobicContact CD1-CD1 4.29Å; L74-F99 HydrophobicContact CD1-CE1 4.1Å; L74-F99 HydrophobicContact CD2-CD1 4.3Å; L74-F99 HydrophobicContact CD2-CE1 4.42Å; L74-F99 HydrophobicContact CG-CD1 3.72Å; L74-F99 HydrophobicContact CG-CE1 3.97Å; L74-F99 CarbonylContact O-C 3.36Å; A75-F99 WeakPolarHBondContact O-CE1 3.46Å; C76-F99 HydrophobicContact CB-CD1 4.13Å; C76-F99 HydrophobicContact CB-CD2 4.43Å; C76-F99 HydrophobicContact CB-CE1 3.77Å; C76-F99 HydrophobicContact CB-CE2 4.06Å; C76-F99 HydrophobicContact CB-CG 4.48Å; C76-F99 HydrophobicContact CB-CZ 3.74Å; V90-F99 HydrophobicContact CG1-CD2 4.08Å; V90-F99 HydrophobicContact CG1-CE2 4.29Å; W95-F99 HydrophobicContact CB-CD2 3.84Å; W95-F99 HydrophobicContact CB-CE2 3.57Å; W95-F99 HydrophobicContact CB-CZ 4.48Å; W95-F99 HydrophobicContact CD2-CE2 4.46Å; W95-F99 HydrophobicContact CE3-CE2 4.14Å; W95-F99 HydrophobicContact CG-CE2 4.3Å; W95-F99 VanDerWaalsContact O-CD2 3.24Å; W95-F99 WeakPolarHBondContact O-CD2 3.46Å; W95-F99 PolarHBondContact O-N 3.23Å; F99-M102 HydrophobicContact CB-CG 3.75Å; F99-M102 HydrophobicContact CB-SD 4.31Å; F99-M102 HydrophobicContact CD2-CG 4.29Å; F99-M102 HydrophobicContact CD2-SD 4.21Å; F99-M102 HydrophobicContact CG-CG 4.23Å
100D98.6Very high97.6Very high60 Ų6043 Ų4332%0.32122%0.223SC..SBendtrans-74-30.9170.8-61.4-69.1000111.6K67 L73 L74 L98K67-D100 IonicContact NZ-OD1 2.97Å; K67-D100 PolarHBondContact NZ-OD1 3.28Å; K67-D100 IonicContact NZ-OD2 2.62Å; K67-D100 PolarHBondContact NZ-OD2 2.8Å; L73-D100 HydrophobicContact CD2-CB 4.17Å; L74-D100 PolarHBondContact N-OD2 3.18Å; L74-D100 WeakPolarHBondContact O-CB 3.21Å; L74-D100 PolarHBondContact O-N 3.09Å; L98-D100 PolarHBondContact O-N 3.23Å
101H98.7Very high97.7Very high47 Ų4744.9 Ų44.922%0.21823%0.234CC..EExtended strand (participates in β ladder)trans-141.4142.8176.5-60.4-65.9000111.9L74 A75 C76 L116 T120L74-H101 PolarHBondContact O-N 3.13Å; A75-H101 CarbonylContact C-O 3.33Å; A75-H101 WeakPolarHBondContact CA-O 3.23Å; A75-H101 HydrophobicContact CB-CB 4.01Å; A75-H101 VanDerWaalsContact CB-O 3.25Å; A75-H101 WeakPolarHBondContact CB-O 3.05Å; C76-H101 PolarHBondContact N-O 3.45Å; C76-H101 VanDerWaalsContact N-O 3.07Å; H101-L116 HydrophobicContact CB-CD2 3.64Å; H101-T120 WeakPolarHBondContact CD2-CG2 3.2Å; H101-T120 WeakPolarHBondContact NE2-CG2 3.45Å
102M98.7Very high97.8Very high66 Ų6639.8 Ų39.833%0.32521%0.211SC..EExtended strand (participates in β ladder)trans-132.2119.4177.5-61.1-172.9-73.300110.2V90 F99 I104V90-M102 HydrophobicContact CG1-SD 3.76Å; F99-M102 HydrophobicContact CB-CG 3.75Å; F99-M102 HydrophobicContact CB-SD 4.31Å; F99-M102 HydrophobicContact CD2-CG 4.29Å; F99-M102 HydrophobicContact CD2-SD 4.21Å; F99-M102 HydrophobicContact CG-CG 4.23Å; M102-I104 HydrophobicContact CB-CD1 4.34Å; M102-I104 HydrophobicContact CB-CG1 4.43Å
103E98.7Very high97.9Very high6 Ų638.3 Ų38.33%0.02820%0.203CC..EExtended strand (participates in β ladder)trans-113.784.4174.9-61.3-61.4133.700109.5C76 A77 S78 Y105 H112 T115 L116 K119C76-E103 PolarHBondContact O-N 2.89Å; A77-E103 CarbonylContact C-O 3.53Å; A77-E103 VanDerWaalsContact CA-O 3.25Å; A77-E103 WeakPolarHBondContact CA-O 3.27Å; A77-E103 HydrophobicContact CB-CB 4.47Å; S78-E103 PolarHBondContact N-O 3.32Å; E103-Y105 HydrophobicContact CB-CE1 3.99Å; E103-Y105 WeakPolarHBondContact OE2-CE1 3.48Å; E103-Y105 PolarHBondContact OE2-OH 2.86Å; E103-H112 HydrophobicContact CB-CB 4.1Å; E103-T115 WeakPolarHBondContact OE1-CG2 3.4Å; E103-T115 WeakPolarHBondContact OE2-CG2 3.42Å; E103-L116 HydrophobicContact CG-CD1 4.44Å; E103-L116 HydrophobicContact CG-CD2 3.74Å; E103-L116 HydrophobicContact CG-CG 3.76Å; E103-K119 IonicContact OE1-NZ 2.89Å; E103-K119 PolarHBondContact OE1-NZ 3.27Å
104I98.7Very high98.1Very high1 Ų141.6 Ų41.61%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-115.5103.4-175.9-53.5172.5000108.2L21 T80 V83 A86 R87 V90 M102L21-I104 HydrophobicContact CD1-CD1 3.84Å; L21-I104 HydrophobicContact CD1-CG1 4.14Å; T80-I104 HydrophobicContact CG2-CG2 3.53Å; V83-I104 HydrophobicContact CG1-CB 4.46Å; V83-I104 HydrophobicContact CG1-CG2 4.19Å; V83-I104 WeakPolarHBondContact CG1-O 3.47Å; A86-I104 HydrophobicContact CB-CG2 3.72Å; R87-I104 HydrophobicContact CG-CD1 4.19Å; V90-I104 HydrophobicContact CG2-CD1 4.49Å; M102-I104 HydrophobicContact CB-CD1 4.34Å; M102-I104 HydrophobicContact CB-CG1 4.43Å
105Y98.5Very high98.3Very high57 Ų5741.2 Ų41.222%0.22421%0.211CC..SBendtrans-174.9159.4179.147.2-97.1000111.6S78 T80 E103 N107 V111 H112S78-Y105 PolarHBondContact O-N 2.89Å; S78-Y105 VanDerWaalsContact O-N 3.12Å; T80-Y105 CarbonylContact O-C 3.58Å; E103-Y105 HydrophobicContact CB-CE1 3.99Å; E103-Y105 WeakPolarHBondContact OE2-CE1 3.48Å; E103-Y105 PolarHBondContact OE2-OH 2.86Å; Y105-N107 VanDerWaalsContact C-N 3.31Å; Y105-N107 HydrophobicContact CD2-CB 3.65Å; Y105-N107 HydrophobicContact CE2-CB 3.77Å; Y105-N107 PolarHBondContact O-N 2.91Å; Y105-V111 HydrophobicContact CE2-CG1 4.18Å; Y105-H112 AromaticContact CD2-CD2 3.81Å; Y105-H112 AromaticContact CD2-NE2 3.46Å; Y105-H112 WeakPolarHBondContact CD2-NE2 3.15Å; Y105-H112 AromaticContact CE1-CD2 3.84Å; Y105-H112 AromaticContact CE2-CD2 3.25Å; Y105-H112 WeakPolarHBondContact CE2-CD2 3.45Å; Y105-H112 AromaticContact CE2-NE2 3.41Å; Y105-H112 WeakPolarHBondContact CE2-NE2 3.33Å; Y105-H112 AromaticContact CG-NE2 3.91Å; Y105-H112 AromaticContact CZ-CD2 3.27Å; Y105-H112 AromaticContact CZ-NE2 3.82Å; Y105-H112 PolarHBondContact O-CE1 2.85Å; Y105-H112 PolarHBondContact O-NE2 3.32Å; Y105-H112 VanDerWaalsContact O-NE2 3.13Å; Y105-H112 PolarHBondContact OH-CD2 3.03Å
106P97.8Very high98.4Very high91 Ų9141.2 Ų41.259%0.59121%0.211SC*.SBendtrans-82.168.6-170.933.9-35.9000112.3T80 P81T80-P106 VanDerWaalsContact O-CD 3.23Å; T80-P106 WeakPolarHBondContact O-CD 3.4Å; P81-P106 HydrophobicContact CB-CB 4.49Å
107N97.8Very high98.5Very high72 Ų7242.2 Ų42.239%0.38521%0.214SC..SBendtrans-132.1174.5175.6-151.5-42000111R79 Y105 V111R79-N107 VanDerWaalsContact CG-O 3.23Å; R79-N107 WeakPolarHBondContact CG-O 3.36Å; R79-N107 PolarHBondContact NE-O 2.87Å; Y105-N107 VanDerWaalsContact C-N 3.31Å; Y105-N107 HydrophobicContact CD2-CB 3.65Å; Y105-N107 HydrophobicContact CE2-CB 3.77Å; Y105-N107 PolarHBondContact O-N 2.91Å; N107-V111 HydrophobicContact CB-CB 4.38Å; N107-V111 HydrophobicContact CB-CG1 4.46Å; N107-V111 WeakPolarHBondContact OD1-CG2 3.45Å
108S97.8Very high98.5Very high27 Ų2740.3 Ų40.319%0.18920%0.202CC..  trans-64.5153.4175.865.60000112.2I110 V111 H112S108-I110 PolarHBondContact O-N 2.97Å; S108-V111 PolarHBondContact O-N 2.64Å; S108-V111 PolarHBondContact OG-N 2.72Å; S108-H112 PolarHBondContact O-N 3.38Å; S108-H112 PolarHBondContact O-ND1 2.89Å
109K98.5Very high98.6Very high0 Ų044.3 Ų44.30%022%0.218CC..Hα-helixtrans-63.7-25.1173.4-65.3-70.2179.2155.10111.6D20 A77 R79 V111 H112 F113 F129 D131 N136 E139 V140D20-K109 VanDerWaalsContact CG-NZ 3.26Å; D20-K109 IonicContact OD1-NZ 2.63Å; D20-K109 PolarHBondContact OD1-NZ 2.84Å; A77-K109 HydrophobicContact CB-CD 4.5Å; A77-K109 PolarHBondContact O-NZ 3.11Å; R79-K109 HydrophobicContact CG-CD 4.19Å; R79-K109 HydrophobicContact CG-CG 4.5Å; K109-V111 VanDerWaalsContact C-N 3.31Å; K109-V111 PolarHBondContact O-N 3.15Å; K109-H112 PolarHBondContact O-N 3.19Å; K109-F113 WeakPolarHBondContact O-CB 3.4Å; K109-F113 WeakPolarHBondContact O-CD2 3.25Å; K109-F113 PolarHBondContact O-N 3.24Å; K109-F129 HydrophobicContact CD-CE1 4.49Å; K109-F129 HydrophobicContact CD-CZ 3.78Å; K109-F129 HydrophobicContact CG-CZ 4.31Å; K109-D131 WeakPolarHBondContact CE-OD2 3.21Å; K109-D131 IonicContact NZ-OD2 2.65Å; K109-D131 PolarHBondContact NZ-OD2 2.88Å; K109-N136 HydrophobicContact CD-CB 4.49Å; K109-N136 VanDerWaalsContact CE-CG 3.43Å; K109-N136 WeakPolarHBondContact CE-ND2 3.2Å; K109-N136 HydrophobicContact CG-CB 3.77Å; K109-N136 WeakPolarHBondContact CG-OD1 3.27Å; K109-E139 PolarHBondContact N-OE2 3.39Å; K109-V140 HydrophobicContact CB-CG2 3.34Å; K109-V140 HydrophobicContact CG-CG2 4.06Å
110I98.6Very high98.6Very high37 Ų3744.8 Ų44.819%0.1922%0.222CC..Hα-helixtrans-56.1-47.4172.3-59.3-60.7000110.9S108 F113 Q114 E139 L143S108-I110 PolarHBondContact O-N 2.97Å; I110-F113 PolarHBondContact O-N 2.74Å; I110-Q114 HydrophobicContact CG2-CG 4.44Å; I110-Q114 WeakPolarHBondContact O-CB 3.3Å; I110-Q114 VanDerWaalsContact O-CG 3.23Å; I110-Q114 WeakPolarHBondContact O-CG 3.07Å; I110-Q114 PolarHBondContact O-N 2.65Å; I110-E139 HydrophobicContact CD1-CB 4.05Å; I110-E139 VanDerWaalsContact CD1-O 3.22Å; I110-E139 WeakPolarHBondContact CD1-O 3.44Å; I110-E139 HydrophobicContact CG1-CB 4.23Å; I110-L143 HydrophobicContact CD1-CD1 3.87Å; I110-L143 HydrophobicContact CD1-CD2 3.99Å; I110-L143 HydrophobicContact CD1-CG 3.77Å; I110-L143 HydrophobicContact CG2-CD2 4.46Å
111V98.7Very high98.6Very high41 Ų4149.2 Ų49.225%0.24824%0.238CC..Hα-helixtrans-67.8-40.7179.8173.50000111.4Y105 N107 S108 K109 F113 Q114 T115Y105-V111 HydrophobicContact CE2-CG1 4.18Å; N107-V111 HydrophobicContact CB-CB 4.38Å; N107-V111 HydrophobicContact CB-CG1 4.46Å; N107-V111 WeakPolarHBondContact OD1-CG2 3.45Å; S108-V111 PolarHBondContact O-N 2.64Å; S108-V111 PolarHBondContact OG-N 2.72Å; K109-V111 VanDerWaalsContact C-N 3.31Å; K109-V111 PolarHBondContact O-N 3.15Å; V111-F113 PolarHBondContact O-N 3.45Å; V111-Q114 PolarHBondContact O-N 3.2Å; V111-T115 PolarHBondContact O-N 3.29Å; V111-T115 PolarHBondContact O-OG1 3.37Å
112H98.8Very high98.6Very high0 Ų047.5 Ų47.50%023%0.231CC..Hα-helixtrans-56.1-51.9173.7-62.2140.3000111.1A77 S78 E103 Y105 S108 K109 T115 L116A77-H112 HydrophobicContact CB-CB 3.89Å; S78-H112 PolarHBondContact O-CE1 2.94Å; S78-H112 VanDerWaalsContact O-CE1 3.3Å; S78-H112 PolarHBondContact O-NE2 3.19Å; E103-H112 HydrophobicContact CB-CB 4.1Å; Y105-H112 AromaticContact CD2-CD2 3.81Å; Y105-H112 AromaticContact CD2-NE2 3.46Å; Y105-H112 WeakPolarHBondContact CD2-NE2 3.15Å; Y105-H112 AromaticContact CE1-CD2 3.84Å; Y105-H112 AromaticContact CE2-CD2 3.25Å; Y105-H112 WeakPolarHBondContact CE2-CD2 3.45Å; Y105-H112 AromaticContact CE2-NE2 3.41Å; Y105-H112 WeakPolarHBondContact CE2-NE2 3.33Å; Y105-H112 AromaticContact CG-NE2 3.91Å; Y105-H112 AromaticContact CZ-CD2 3.27Å; Y105-H112 AromaticContact CZ-NE2 3.82Å; Y105-H112 PolarHBondContact O-CE1 2.85Å; Y105-H112 PolarHBondContact O-NE2 3.32Å; Y105-H112 VanDerWaalsContact O-NE2 3.13Å; Y105-H112 PolarHBondContact OH-CD2 3.03Å; S108-H112 PolarHBondContact O-N 3.38Å; S108-H112 PolarHBondContact O-ND1 2.89Å; K109-H112 PolarHBondContact O-N 3.19Å; H112-T115 PolarHBondContact O-N 2.88Å; H112-T115 VanDerWaalsContact O-N 3.15Å; H112-L116 WeakPolarHBondContact O-CG 3.39Å; H112-L116 PolarHBondContact O-N 2.87Å
113F98.8Very high98.5Very high0 Ų047 Ų470%023%0.232CC..Hα-helixtrans-69.3-34.9-177.7-88.5-97.3000113.5V18 A77 K109 I110 V111 T115 L116 Q117 Y124 M127 F129 V140 L143 V145V18-F113 HydrophobicContact CB-CE1 4.31Å; V18-F113 HydrophobicContact CB-CZ 3.75Å; V18-F113 HydrophobicContact CG1-CE2 4.18Å; V18-F113 HydrophobicContact CG1-CZ 3.82Å; V18-F113 HydrophobicContact CG2-CE1 3.89Å; V18-F113 HydrophobicContact CG2-CZ 3.84Å; A77-F113 HydrophobicContact CB-CE2 4.43Å; K109-F113 WeakPolarHBondContact O-CB 3.4Å; K109-F113 WeakPolarHBondContact O-CD2 3.25Å; K109-F113 PolarHBondContact O-N 3.24Å; I110-F113 PolarHBondContact O-N 2.74Å; V111-F113 PolarHBondContact O-N 3.45Å; F113-T115 VanDerWaalsContact C-N 3.27Å; F113-T115 PolarHBondContact O-N 2.9Å; F113-L116 PolarHBondContact O-N 2.92Å; F113-Q117 VanDerWaalsContact O-CB 3.28Å; F113-Q117 WeakPolarHBondContact O-CB 3.38Å; F113-Q117 PolarHBondContact O-N 2.87Å; F113-Y124 HydrophobicContact CB-CE1 4.15Å; F113-M127 HydrophobicContact CD1-SD 3.86Å; F113-M127 HydrophobicContact CE1-SD 4Å; F113-F129 HydrophobicContact CE1-CB 4.35Å; F113-F129 HydrophobicContact CE2-CD1 4.28Å; F113-F129 AromaticContact CE2-CD2 3.81Å; F113-F129 HydrophobicContact CE2-CD2 3.81Å; F113-F129 HydrophobicContact CE2-CE1 4.42Å; F113-F129 AromaticContact CE2-CE2 3.98Å; F113-F129 HydrophobicContact CE2-CE2 3.98Å; F113-F129 AromaticContact CE2-CG 3.95Å; F113-F129 HydrophobicContact CE2-CG 3.95Å; F113-F129 HydrophobicContact CE2-CZ 4.24Å; F113-F129 HydrophobicContact CZ-CB 3.69Å; F113-F129 HydrophobicContact CZ-CD1 4.24Å; F113-F129 AromaticContact CZ-CD2 3.56Å; F113-F129 HydrophobicContact CZ-CD2 3.56Å; F113-F129 HydrophobicContact CZ-CE2 4.2Å; F113-F129 AromaticContact CZ-CG 3.56Å; F113-F129 HydrophobicContact CZ-CG 3.56Å; F113-V140 HydrophobicContact CD1-CG1 3.99Å; F113-V140 HydrophobicContact CD2-CB 4.48Å; F113-V140 HydrophobicContact CD2-CG1 3.96Å; F113-V140 HydrophobicContact CD2-CG2 3.63Å; F113-V140 HydrophobicContact CE1-CG1 3.74Å; F113-V140 HydrophobicContact CE2-CB 4.35Å; F113-V140 HydrophobicContact CE2-CG1 3.71Å; F113-V140 HydrophobicContact CE2-CG2 3.62Å; F113-V140 HydrophobicContact CG-CG1 4.1Å; F113-V140 HydrophobicContact CG-CG2 4.37Å; F113-V140 HydrophobicContact CZ-CG1 3.6Å; F113-V140 HydrophobicContact CZ-CG2 4.35Å; F113-L143 HydrophobicContact CB-CD1 3.6Å; F113-L143 HydrophobicContact CG-CD1 4.39Å; F113-V145 HydrophobicContact CD1-CG2 3.83Å; F113-V145 HydrophobicContact CE1-CG1 4Å; F113-V145 HydrophobicContact CE1-CG2 3.94Å
114Q98.8Very high98.5Very high87 Ų8749 Ų4941%0.40724%0.24SC..Hα-helixtrans-60.7-38.6170.7-76.5173.8-6.100111.8I110 V111 R118 Y124I110-Q114 HydrophobicContact CG2-CG 4.44Å; I110-Q114 WeakPolarHBondContact O-CB 3.3Å; I110-Q114 VanDerWaalsContact O-CG 3.23Å; I110-Q114 WeakPolarHBondContact O-CG 3.07Å; I110-Q114 PolarHBondContact O-N 2.65Å; V111-Q114 PolarHBondContact O-N 3.2Å; Q114-R118 WeakPolarHBondContact O-CB 3.5Å; Q114-R118 PolarHBondContact O-N 2.63Å; Q114-R118 VanDerWaalsContact O-N 3.09Å; Q114-Y124 WeakPolarHBondContact CA-OH 3.25Å
115T98.9Very high98.4Very high16 Ų1651.3 Ų51.310%0.09825%0.253CS..Hα-helixtrans-72.8-42176.8-63.90000112E103 V111 H112 F113 R118 K119E103-T115 WeakPolarHBondContact OE1-CG2 3.4Å; E103-T115 WeakPolarHBondContact OE2-CG2 3.42Å; V111-T115 PolarHBondContact O-N 3.29Å; V111-T115 PolarHBondContact O-OG1 3.37Å; H112-T115 PolarHBondContact O-N 2.88Å; H112-T115 VanDerWaalsContact O-N 3.15Å; F113-T115 VanDerWaalsContact C-N 3.27Å; F113-T115 PolarHBondContact O-N 2.9Å; T115-R118 WeakPolarHBondContact O-CB 3.43Å; T115-R118 PolarHBondContact O-N 2.84Å; T115-R118 PolarHBondContact OG1-NH1 3.08Å; T115-R118 PolarHBondContact OG1-NH2 3.36Å; T115-K119 HydrophobicContact CG2-CD 4.05Å; T115-K119 HydrophobicContact CG2-CG 4.42Å; T115-K119 WeakPolarHBondContact O-CG 3.23Å; T115-K119 PolarHBondContact O-N 2.93Å
116L98.9Very high98.4Very high0 Ų051.6 Ų51.60%026%0.255CS..Hα-helixtrans-58.1-51.2173.5-71.9172.5000111.2L16 V18 A75 A77 H101 E103 H112 F113 R118 K119 T120L16-L116 HydrophobicContact CD2-CB 4.41Å; V18-L116 HydrophobicContact CG1-CD1 3.89Å; V18-L116 HydrophobicContact CG2-CD1 3.94Å; A75-L116 HydrophobicContact CB-CD1 4.47Å; A75-L116 HydrophobicContact CB-CD2 3.89Å; A77-L116 HydrophobicContact CB-CD1 4.46Å; H101-L116 HydrophobicContact CB-CD2 3.64Å; E103-L116 HydrophobicContact CG-CD1 4.44Å; E103-L116 HydrophobicContact CG-CD2 3.74Å; E103-L116 HydrophobicContact CG-CG 3.76Å; H112-L116 WeakPolarHBondContact O-CG 3.39Å; H112-L116 PolarHBondContact O-N 2.87Å; F113-L116 PolarHBondContact O-N 2.92Å; L116-R118 VanDerWaalsContact C-N 3.25Å; L116-R118 PolarHBondContact O-N 3Å; L116-K119 PolarHBondContact O-N 3.27Å; L116-K119 VanDerWaalsContact O-N 3.13Å; L116-T120 WeakPolarHBondContact O-CG2 3.38Å; L116-T120 PolarHBondContact O-N 3.1Å; L116-T120 PolarHBondContact O-OG1 3.34Å
117Q98.8Very high98.4Very high71 Ų7147.3 Ų47.333%0.33223%0.227SC..Hα-helixtrans-56.1-41.4176.9-172.1-86.28.700111.5F113 K121 I122 Y124 M127F113-Q117 VanDerWaalsContact O-CB 3.28Å; F113-Q117 WeakPolarHBondContact O-CB 3.38Å; F113-Q117 PolarHBondContact O-N 2.87Å; Q117-K121 WeakPolarHBondContact O-CA 3.41Å; Q117-K121 PolarHBondContact O-N 3.23Å; Q117-I122 WeakPolarHBondContact CG-O 3.3Å; Q117-Y124 HydrophobicContact CB-CD1 4.44Å; Q117-Y124 HydrophobicContact CB-CE1 3.69Å; Q117-Y124 HydrophobicContact CG-CD1 4.49Å; Q117-Y124 HydrophobicContact CG-CE1 3.99Å; Q117-Y124 HydrophobicContact CG-CE2 4.48Å; Q117-M127 HydrophobicContact CB-CE 4.14Å; Q117-M127 HydrophobicContact CG-CE 4.39Å
118R98.7Very high98.4Very high128 Ų12843.9 Ų43.948%0.48321%0.208SC..Hα-helixtrans-66-39.5179.1-167.1-169-42.1111.312.4112.3Q114 T115 L116 K121Q114-R118 WeakPolarHBondContact O-CB 3.5Å; Q114-R118 PolarHBondContact O-N 2.63Å; Q114-R118 VanDerWaalsContact O-N 3.09Å; T115-R118 WeakPolarHBondContact O-CB 3.43Å; T115-R118 PolarHBondContact O-N 2.84Å; T115-R118 PolarHBondContact OG1-NH1 3.08Å; T115-R118 PolarHBondContact OG1-NH2 3.36Å; L116-R118 VanDerWaalsContact C-N 3.25Å; L116-R118 PolarHBondContact O-N 3Å; R118-K121 WeakPolarHBondContact O-CD 3.46Å; R118-K121 VanDerWaalsContact O-CE 3.25Å; R118-K121 WeakPolarHBondContact O-CE 3.48Å; R118-K121 PolarHBondContact O-NZ 2.8Å
119K98.8Very high98.5Very high111 Ų11142.6 Ų42.648%0.48320%0.199SC..Hα-helixtrans-74.8-45.2-179.1-74.1177176.2176.40111.9E103 T115 L116E103-K119 IonicContact OE1-NZ 2.89Å; E103-K119 PolarHBondContact OE1-NZ 3.27Å; T115-K119 HydrophobicContact CG2-CD 4.05Å; T115-K119 HydrophobicContact CG2-CG 4.42Å; T115-K119 WeakPolarHBondContact O-CG 3.23Å; T115-K119 PolarHBondContact O-N 2.93Å; L116-K119 PolarHBondContact O-N 3.27Å; L116-K119 VanDerWaalsContact O-N 3.13Å
120T98.6Very high98.5Very high23 Ų2342.6 Ų42.614%0.14120%0.199CC..Hα-helixtrans-88.1-23.6-174.562.90000113.7L16 L73 H101 L116 I122L16-T120 HydrophobicContact CD2-CG2 4.32Å; L73-T120 HydrophobicContact CD1-CG2 3.89Å; H101-T120 WeakPolarHBondContact CD2-CG2 3.2Å; H101-T120 WeakPolarHBondContact NE2-CG2 3.45Å; L116-T120 WeakPolarHBondContact O-CG2 3.38Å; L116-T120 PolarHBondContact O-N 3.1Å; L116-T120 PolarHBondContact O-OG1 3.34Å; T120-I122 HydrophobicContact CG2-CD1 4.46Å; T120-I122 PolarHBondContact O-N 3.21Å; T120-I122 PolarHBondContact OG1-N 3.28Å
121K98.6Very high98.5Very high152 Ų15240.8 Ų40.866%0.66119%0.19SC*.  trans6212.3-168.5-49.6-55.5-174.5-166.50114.4Q117 R118Q117-K121 WeakPolarHBondContact O-CA 3.41Å; Q117-K121 PolarHBondContact O-N 3.23Å; R118-K121 WeakPolarHBondContact O-CD 3.46Å; R118-K121 VanDerWaalsContact O-CE 3.25Å; R118-K121 WeakPolarHBondContact O-CE 3.48Å; R118-K121 PolarHBondContact O-NZ 2.8Å
122I98.6Very high98.5Very high12 Ų1240.1 Ų40.16%0.06219%0.185CC..  trans-78.8129.3179.9-66.7169.9000109.2E15 L16 L73 Q117 T120 K126 M127E15-I122 HydrophobicContact CB-CD1 3.84Å; E15-I122 HydrophobicContact CB-CG1 4.21Å; E15-I122 HydrophobicContact CB-CG2 3.93Å; E15-I122 WeakPolarHBondContact O-CD1 3.25Å; L16-I122 HydrophobicContact CB-CD1 3.81Å; L16-I122 HydrophobicContact CB-CG2 4.26Å; L73-I122 HydrophobicContact CD1-CD1 3.87Å; L73-I122 HydrophobicContact CG-CD1 4.39Å; Q117-I122 WeakPolarHBondContact CG-O 3.3Å; T120-I122 HydrophobicContact CG2-CD1 4.46Å; T120-I122 PolarHBondContact O-N 3.21Å; T120-I122 PolarHBondContact OG1-N 3.28Å; I122-K126 HydrophobicContact CG2-CB 3.8Å; I122-M127 HydrophobicContact CB-CE 4.14Å; I122-M127 HydrophobicContact CG2-CE 4.1Å; I122-M127 HydrophobicContact CG2-CG 4.12Å; I122-M127 WeakPolarHBondContact O-CE 3.2Å
123P98.1Very high98.4Very high55 Ų5544.4 Ų44.436%0.35721%0.208SC..  trans-61.8144.5172.7-26.537.2000112.9N125 K126P123-N125 VanDerWaalsContact C-N 3.26Å; P123-N125 WeakPolarHBondContact CB-OD1 3.46Å; P123-N125 PolarHBondContact O-N 3.13Å; P123-K126 WeakPolarHBondContact O-CB 3.14Å; P123-K126 PolarHBondContact O-N 2.97Å
124Y98.2Very high98.4Very high49 Ų4948.8 Ų48.819%0.19223%0.228CC..G310 helixtrans-55.5-37.5-177.7-67.5-54000114.1F113 Q114 Q117 K126 M127 L143 V145F113-Y124 HydrophobicContact CB-CE1 4.15Å; Q114-Y124 WeakPolarHBondContact CA-OH 3.25Å; Q117-Y124 HydrophobicContact CB-CD1 4.44Å; Q117-Y124 HydrophobicContact CB-CE1 3.69Å; Q117-Y124 HydrophobicContact CG-CD1 4.49Å; Q117-Y124 HydrophobicContact CG-CE1 3.99Å; Q117-Y124 HydrophobicContact CG-CE2 4.48Å; Y124-K126 PolarHBondContact O-N 3.13Å; Y124-K126 VanDerWaalsContact O-N 3.15Å; Y124-M127 HydrophobicContact CD1-CE 3.94Å; Y124-M127 HydrophobicContact CD1-SD 3.91Å; Y124-M127 HydrophobicContact CE1-CE 4.45Å; Y124-M127 WeakPolarHBondContact O-CB 3.4Å; Y124-M127 PolarHBondContact O-N 2.87Å; Y124-M127 VanDerWaalsContact O-N 3.08Å; Y124-L143 WeakPolarHBondContact CB-O 3.49Å; Y124-L143 HydrophobicContact CD1-CB 4.19Å; Y124-L143 HydrophobicContact CD2-CB 4.04Å; Y124-L143 WeakPolarHBondContact CD2-O 3.45Å; Y124-L143 HydrophobicContact CE1-CB 4.38Å; Y124-L143 HydrophobicContact CE1-CD1 4.06Å; Y124-L143 HydrophobicContact CE2-CB 4.23Å; Y124-L143 HydrophobicContact CE2-CD2 4.43Å; Y124-L143 HydrophobicContact CG-CB 4.03Å; Y124-V145 HydrophobicContact CD1-CG2 3.81Å; Y124-V145 HydrophobicContact CG-CG2 4.16Å; Y124-V145 WeakPolarHBondContact O-CA 3.47Å
125N96.4Very high98.3Very high49 Ų4951.6 Ų51.626%0.26224%0.235SC..G310 helixtrans-65.1-15.8177.861-25.6000113.6P123 M127 G144 Y166 W170P123-N125 VanDerWaalsContact C-N 3.26Å; P123-N125 WeakPolarHBondContact CB-OD1 3.46Å; P123-N125 PolarHBondContact O-N 3.13Å; N125-M127 VanDerWaalsContact C-N 3.32Å; N125-G144 WeakPolarHBondContact CA-O 3.32Å; N125-Y166 WeakPolarHBondContact O-CE2 3.47Å; N125-W170 HydrophobicContact CB-CZ2 3.88Å; N125-W170 WeakPolarHBondContact ND2-CH2 3.25Å; N125-W170 WeakPolarHBondContact ND2-CZ2 3.11Å; N125-W170 VanDerWaalsContact O-CE2 3.23Å; N125-W170 WeakPolarHBondContact O-CZ2 3.36Å; N125-W170 PolarHBondContact O-NE1 3.41Å
126K97.6Very high98.3Very high63 Ų6351 Ų5127%0.27423%0.231SC..G310 helixtrans-94.314175.4-63.9-166.5179.1-176.10113.5P14 E15 L16 I122 P123 Y124 Y166 W170P14-K126 WeakPolarHBondContact CB-O 3.35Å; E15-K126 HydrophobicContact CB-CB 4.32Å; E15-K126 HydrophobicContact CG-CB 4.44Å; E15-K126 HydrophobicContact CG-CD 4.02Å; E15-K126 PolarHBondContact N-O 3.42Å; E15-K126 WeakPolarHBondContact OE1-CD 3.47Å; E15-K126 WeakPolarHBondContact OE1-CE 3.25Å; E15-K126 IonicContact OE1-NZ 2.73Å; E15-K126 PolarHBondContact OE1-NZ 3.3Å; E15-K126 WeakPolarHBondContact OE2-CD 3.42Å; E15-K126 IonicContact OE2-NZ 3.25Å; L16-K126 PolarHBondContact N-O 3.49Å; I122-K126 HydrophobicContact CG2-CB 3.8Å; P123-K126 WeakPolarHBondContact O-CB 3.14Å; P123-K126 PolarHBondContact O-N 2.97Å; Y124-K126 PolarHBondContact O-N 3.13Å; Y124-K126 VanDerWaalsContact O-N 3.15Å; K126-Y166 WeakPolarHBondContact CA-OH 3.36Å; K126-W170 HydrophobicContact CB-CZ2 4.4Å; K126-W170 HydrophobicContact CG-CH2 3.85Å; K126-W170 HydrophobicContact CG-CZ2 3.49Å; K126-W170 VanDerWaalsContact CG-CZ2 3.49Å
127M98.4Very high98.3Very high0 Ų051.5 Ų51.50%023%0.234CC..EExtended strand (participates in β ladder)trans-111.6146.3-178.9-49.9-176.6-177.300111.4L16 F113 Q117 I122 Y124 N125 V145 H146L16-M127 HydrophobicContact CB-CG 4.14Å; L16-M127 HydrophobicContact CD2-CE 4.05Å; L16-M127 HydrophobicContact CD2-CG 4.18Å; L16-M127 HydrophobicContact CD2-SD 3.88Å; L16-M127 VanDerWaalsContact O-CA 3.25Å; L16-M127 WeakPolarHBondContact O-CA 2.86Å; F113-M127 HydrophobicContact CD1-SD 3.86Å; F113-M127 HydrophobicContact CE1-SD 4Å; Q117-M127 HydrophobicContact CB-CE 4.14Å; Q117-M127 HydrophobicContact CG-CE 4.39Å; I122-M127 HydrophobicContact CB-CE 4.14Å; I122-M127 HydrophobicContact CG2-CE 4.1Å; I122-M127 HydrophobicContact CG2-CG 4.12Å; I122-M127 WeakPolarHBondContact O-CE 3.2Å; Y124-M127 HydrophobicContact CD1-CE 3.94Å; Y124-M127 HydrophobicContact CD1-SD 3.91Å; Y124-M127 HydrophobicContact CE1-CE 4.45Å; Y124-M127 WeakPolarHBondContact O-CB 3.4Å; Y124-M127 PolarHBondContact O-N 2.87Å; Y124-M127 VanDerWaalsContact O-N 3.08Å; N125-M127 VanDerWaalsContact C-N 3.32Å; M127-V145 HydrophobicContact CB-CG1 3.88Å; M127-V145 HydrophobicContact CB-CG2 4.18Å; M127-V145 HydrophobicContact SD-CG2 4.13Å; M127-H146 PolarHBondContact O-N 3.17Å
128I98.6Very high98.3Very high0 Ų054.4 Ų54.40%025%0.245CC..EExtended strand (participates in β ladder)trans-114139.6161.7-59.7179.2000109.2P14 L16 V18 F130 H146 A162 L163 Y166P14-I128 HydrophobicContact CB-CD1 4.16Å; P14-I128 HydrophobicContact CB-CG1 3.92Å; P14-I128 HydrophobicContact CG-CD1 3.74Å; P14-I128 HydrophobicContact CG-CG1 4.02Å; L16-I128 PolarHBondContact O-N 3.5Å; V18-I128 PolarHBondContact N-O 3.12Å; I128-F130 HydrophobicContact CB-CE2 4.33Å; I128-F130 HydrophobicContact CG2-CD2 4.02Å; I128-F130 HydrophobicContact CG2-CE2 3.37Å; I128-F130 HydrophobicContact CG2-CZ 3.68Å; I128-H146 CarbonylContact C-O 3.57Å; I128-H146 VanDerWaalsContact CA-O 3.26Å; I128-H146 WeakPolarHBondContact CA-O 3.43Å; I128-H146 HydrophobicContact CG1-CB 4.34Å; I128-A162 HydrophobicContact CG2-CB 4.45Å; I128-L163 HydrophobicContact CD1-CD2 3.87Å; I128-Y166 HydrophobicContact CD1-CD1 4.27Å; I128-Y166 HydrophobicContact CD1-CD2 3.97Å; I128-Y166 HydrophobicContact CD1-CG 3.68Å; I128-Y166 HydrophobicContact CG1-CD2 3.6Å; I128-Y166 HydrophobicContact CG1-CE2 4.23Å; I128-Y166 HydrophobicContact CG1-CG 3.88Å
129F98.8Very high98.2Very high0 Ų049.9 Ų49.90%023%0.23CC..EExtended strand (participates in β ladder)trans-124.1138.7175.6178.8-131.9000112.1V18 D20 K109 F113 D131 N136 I137 V140 V145 H146 S147 H148V18-F129 HydrophobicContact CB-CD2 4Å; V18-F129 HydrophobicContact CG1-CD2 4.05Å; V18-F129 HydrophobicContact CG1-CE2 4.36Å; V18-F129 WeakPolarHBondContact O-CA 3.5Å; V18-F129 WeakPolarHBondContact O-CD2 3.37Å; D20-F129 HydrophobicContact CB-CE2 4.45Å; K109-F129 HydrophobicContact CD-CE1 4.49Å; K109-F129 HydrophobicContact CD-CZ 3.78Å; K109-F129 HydrophobicContact CG-CZ 4.31Å; F113-F129 HydrophobicContact CE1-CB 4.35Å; F113-F129 HydrophobicContact CE2-CD1 4.28Å; F113-F129 AromaticContact CE2-CD2 3.81Å; F113-F129 HydrophobicContact CE2-CD2 3.81Å; F113-F129 HydrophobicContact CE2-CE1 4.42Å; F113-F129 AromaticContact CE2-CE2 3.98Å; F113-F129 HydrophobicContact CE2-CE2 3.98Å; F113-F129 AromaticContact CE2-CG 3.95Å; F113-F129 HydrophobicContact CE2-CG 3.95Å; F113-F129 HydrophobicContact CE2-CZ 4.24Å; F113-F129 HydrophobicContact CZ-CB 3.69Å; F113-F129 HydrophobicContact CZ-CD1 4.24Å; F113-F129 AromaticContact CZ-CD2 3.56Å; F113-F129 HydrophobicContact CZ-CD2 3.56Å; F113-F129 HydrophobicContact CZ-CE2 4.2Å; F113-F129 AromaticContact CZ-CG 3.56Å; F113-F129 HydrophobicContact CZ-CG 3.56Å; F129-D131 HydrophobicContact CD1-CB 4.45Å; F129-D131 HydrophobicContact CE1-CB 3.65Å; F129-D131 HydrophobicContact CE2-CB 4.2Å; F129-D131 HydrophobicContact CZ-CB 3.52Å; F129-D131 WeakPolarHBondContact CZ-OD2 3.43Å; F129-N136 HydrophobicContact CE1-CB 4.33Å; F129-I137 HydrophobicContact CD1-CD1 4.17Å; F129-I137 HydrophobicContact CE1-CD1 4.31Å; F129-V140 HydrophobicContact CB-CG1 3.98Å; F129-V140 HydrophobicContact CD1-CB 3.61Å; F129-V140 HydrophobicContact CD1-CG1 3.59Å; F129-V140 HydrophobicContact CD1-CG2 3.71Å; F129-V140 HydrophobicContact CE1-CB 3.94Å; F129-V140 HydrophobicContact CE1-CG1 4.32Å; F129-V140 HydrophobicContact CE1-CG2 3.56Å; F129-V140 HydrophobicContact CG-CB 4.47Å; F129-V140 HydrophobicContact CG-CG1 3.99Å; F129-V140 HydrophobicContact CZ-CG2 4.3Å; F129-V145 HydrophobicContact CB-CG1 3.82Å; F129-H146 PolarHBondContact N-O 3.49Å; F129-S147 CarbonylContact O-C 3.49Å; F129-S147 WeakPolarHBondContact O-CA 3.48Å; F129-H148 PolarHBondContact O-N 2.62Å
130F98.7Very high98.2Very high0 Ų044.6 Ų44.60%021%0.207CC..EExtended strand (participates in β ladder)trans-122.9132.2175-60.8-94.9000110.5I17 V18 F19 D20 I128 H148 V150 V154 F159 A162I17-F130 HydrophobicContact CG2-CD2 4.15Å; I17-F130 HydrophobicContact CG2-CE2 3.78Å; V18-F130 PolarHBondContact O-N 2.67Å; F19-F130 HydrophobicContact CD1-CB 3.57Å; F19-F130 AromaticContact CD1-CD2 3.83Å; F19-F130 HydrophobicContact CD1-CD2 3.83Å; F19-F130 AromaticContact CD1-CG 3.89Å; F19-F130 HydrophobicContact CD1-CG 3.89Å; F19-F130 HydrophobicContact CE1-CB 3.74Å; F19-F130 HydrophobicContact CE1-CD1 4.26Å; F19-F130 AromaticContact CE1-CD2 3.33Å; F19-F130 HydrophobicContact CE1-CD2 3.33Å; F19-F130 AromaticContact CE1-CE2 3.93Å; F19-F130 HydrophobicContact CE1-CE2 3.93Å; F19-F130 AromaticContact CE1-CG 3.53Å; F19-F130 HydrophobicContact CE1-CG 3.53Å; F19-F130 HydrophobicContact CE2-CD2 4.34Å; F19-F130 HydrophobicContact CG-CB 4.48Å; F19-F130 HydrophobicContact CG-CD2 4.48Å; F19-F130 AromaticContact CZ-CD2 3.64Å; F19-F130 HydrophobicContact CZ-CD2 3.64Å; F19-F130 AromaticContact CZ-CE2 3.84Å; F19-F130 HydrophobicContact CZ-CE2 3.84Å; F19-F130 HydrophobicContact CZ-CG 4.28Å; D20-F130 PolarHBondContact N-O 2.65Å; I128-F130 HydrophobicContact CB-CE2 4.33Å; I128-F130 HydrophobicContact CG2-CD2 4.02Å; I128-F130 HydrophobicContact CG2-CE2 3.37Å; I128-F130 HydrophobicContact CG2-CZ 3.68Å; F130-H148 WeakPolarHBondContact CA-O 3.38Å; F130-H148 HydrophobicContact CD1-CB 4Å; F130-H148 HydrophobicContact CE1-CB 4.03Å; F130-V150 HydrophobicContact CB-CG2 4.26Å; F130-V150 HydrophobicContact CD1-CG1 4.05Å; F130-V154 HydrophobicContact CD1-CG2 4.37Å; F130-F159 HydrophobicContact CE1-CD2 4.12Å; F130-F159 AromaticContact CE2-CD2 3.88Å; F130-F159 HydrophobicContact CE2-CD2 3.88Å; F130-F159 AromaticContact CE2-CE2 3.93Å; F130-F159 HydrophobicContact CE2-CE2 3.93Å; F130-F159 AromaticContact CZ-CD2 3.45Å; F130-F159 HydrophobicContact CZ-CD2 3.45Å; F130-F159 VanDerWaalsContact CZ-CD2 3.45Å; F130-F159 AromaticContact CZ-CE2 3.87Å; F130-F159 HydrophobicContact CZ-CE2 3.87Å; F130-F159 HydrophobicContact CZ-CG 4.42Å; F130-A162 HydrophobicContact CE1-CB 3.36Å; F130-A162 HydrophobicContact CZ-CB 3.46Å; F130-A162 VanDerWaalsContact CZ-CB 3.46Å
131D98.7Very high98.2Very high0 Ų050.3 Ų50.30%023%0.23CC..EExtended strand (participates in β ladder)trans-158.3148.7-179-161.2-74.2000109.5D20 K109 F129 L133 N136 I137 H149 V150D20-D131 HydrophobicContact CB-CB 4.02Å; D20-D131 VanDerWaalsContact CB-OD2 3.27Å; D20-D131 WeakPolarHBondContact CB-OD2 3.46Å; K109-D131 WeakPolarHBondContact CE-OD2 3.21Å; K109-D131 IonicContact NZ-OD2 2.65Å; K109-D131 PolarHBondContact NZ-OD2 2.88Å; F129-D131 HydrophobicContact CD1-CB 4.45Å; F129-D131 HydrophobicContact CE1-CB 3.65Å; F129-D131 HydrophobicContact CE2-CB 4.2Å; F129-D131 HydrophobicContact CZ-CB 3.52Å; F129-D131 WeakPolarHBondContact CZ-OD2 3.43Å; D131-L133 WeakPolarHBondContact OD1-CA 3.21Å; D131-L133 WeakPolarHBondContact OD1-CB 3.23Å; D131-L133 PolarHBondContact OD1-N 3.07Å; D131-N136 HydrophobicContact CB-CB 4.3Å; D131-N136 VanDerWaalsContact CG-CB 3.49Å; D131-N136 WeakPolarHBondContact OD1-CB 3.47Å; D131-N136 PolarHBondContact OD1-ND2 2.81Å; D131-N136 VanDerWaalsContact OD1-ND2 3.11Å; D131-N136 VanDerWaalsContact OD2-CB 3.28Å; D131-N136 WeakPolarHBondContact OD2-CB 3.32Å; D131-N136 PolarHBondContact OD2-ND2 3.45Å; D131-I137 HydrophobicContact CB-CD1 3.72Å; D131-I137 HydrophobicContact CB-CG1 4.17Å; D131-H149 PolarHBondContact O-CD2 2.59Å; D131-V150 WeakPolarHBondContact O-CG2 3.33Å; D131-V150 PolarHBondContact O-N 2.9Å
132D98.1Very high98.1Very high27 Ų2747.4 Ų47.414%0.14423%0.228CC..SBendtrans-83.3-23.7176.977-58.5000112.5C23 T24 H149 V150C23-D132 HydrophobicContact CB-CB 3.99Å; C23-D132 VanDerWaalsContact CB-CG 3.44Å; C23-D132 VanDerWaalsContact CB-OD2 3.3Å; C23-D132 WeakPolarHBondContact CB-OD2 3.41Å; T24-D132 PolarHBondContact OG1-N 2.89Å; D132-H149 PolarHBondContact O-CD2 3.19Å; D132-H149 VanDerWaalsContact O-CD2 3.22Å; D132-H149 PolarHBondContact O-NE2 3.26Å; D132-V150 WeakPolarHBondContact CA-O 3.49Å; D132-V150 WeakPolarHBondContact CB-O 3.48Å
133L98Very high98.1Very high89 Ų8948.7 Ų48.747%0.46624%0.235SC..  trans-89.4113.7-179.1-62.2-179.8000111D131 W135 N136 I137D131-L133 WeakPolarHBondContact OD1-CA 3.21Å; D131-L133 WeakPolarHBondContact OD1-CB 3.23Å; D131-L133 PolarHBondContact OD1-N 3.07Å; L133-W135 PolarHBondContact O-N 2.9Å; L133-N136 HydrophobicContact CB-CB 4.35Å; L133-N136 WeakPolarHBondContact O-CB 3.36Å; L133-N136 PolarHBondContact O-N 2.77Å; L133-I137 PolarHBondContact O-N 2.74Å
134H97.8Very high98Very high93 Ų9347.6 Ų47.643%0.43123%0.234SC..Hα-helixtrans-55.6-30.1178.5-175.278.4000113.8K138H134-K138 PolarHBondContact CD2-NZ 2.62Å; H134-K138 WeakPolarHBondContact NE2-CE 3.49Å; H134-K138 PolarHBondContact NE2-NZ 3.36Å; H134-K138 PolarHBondContact O-N 3.46Å
135W97.8Very high98Very high146 Ų14645.5 Ų45.555%0.55323%0.226SC*.Hα-helixtrans-62.9-45174.2142.5-75.9000111.9L133 I137 K138 E139L133-W135 PolarHBondContact O-N 2.9Å; W135-I137 VanDerWaalsContact C-N 3.32Å; W135-I137 PolarHBondContact O-N 3.5Å; W135-K138 WeakPolarHBondContact O-CB 3.46Å; W135-K138 PolarHBondContact O-N 3.4Å; W135-K138 VanDerWaalsContact O-N 3.17Å; W135-E139 HydrophobicContact CZ2-CG 4.37Å; W135-E139 WeakPolarHBondContact CZ2-OE1 3.47Å; W135-E139 PolarHBondContact O-N 3.11Å
136N98.4Very high98.1Very high2 Ų244.6 Ų44.61%0.01122%0.22CC..Hα-helixtrans-67-39.7179.9-77.3-24.1000110R79 K109 F129 D131 L133 K138 E139 V140R79-N136 VanDerWaalsContact CD-OD1 3.27Å; R79-N136 WeakPolarHBondContact CD-OD1 3.47Å; R79-N136 PolarHBondContact NH1-OD1 3.21Å; R79-N136 VanDerWaalsContact NH1-OD1 3.13Å; K109-N136 HydrophobicContact CD-CB 4.49Å; K109-N136 VanDerWaalsContact CE-CG 3.43Å; K109-N136 WeakPolarHBondContact CE-ND2 3.2Å; K109-N136 HydrophobicContact CG-CB 3.77Å; K109-N136 WeakPolarHBondContact CG-OD1 3.27Å; F129-N136 HydrophobicContact CE1-CB 4.33Å; D131-N136 HydrophobicContact CB-CB 4.3Å; D131-N136 VanDerWaalsContact CG-CB 3.49Å; D131-N136 WeakPolarHBondContact OD1-CB 3.47Å; D131-N136 PolarHBondContact OD1-ND2 2.81Å; D131-N136 VanDerWaalsContact OD1-ND2 3.11Å; D131-N136 VanDerWaalsContact OD2-CB 3.28Å; D131-N136 WeakPolarHBondContact OD2-CB 3.32Å; D131-N136 PolarHBondContact OD2-ND2 3.45Å; L133-N136 HydrophobicContact CB-CB 4.35Å; L133-N136 WeakPolarHBondContact O-CB 3.36Å; L133-N136 PolarHBondContact O-N 2.77Å; N136-K138 VanDerWaalsContact C-N 3.32Å; N136-K138 PolarHBondContact O-N 2.93Å; N136-E139 PolarHBondContact O-N 3.22Å; N136-V140 WeakPolarHBondContact O-CG2 3.2Å; N136-V140 PolarHBondContact O-N 3.09Å
137I98.5Very high98.1Very high11 Ų1142.4 Ų42.46%0.05621%0.213CC..Hα-helixtrans-57.1-44.9172.6-63.9-63.3000111.1F129 D131 L133 W135 K141 H148 H149F129-I137 HydrophobicContact CD1-CD1 4.17Å; F129-I137 HydrophobicContact CE1-CD1 4.31Å; D131-I137 HydrophobicContact CB-CD1 3.72Å; D131-I137 HydrophobicContact CB-CG1 4.17Å; L133-I137 PolarHBondContact O-N 2.74Å; W135-I137 VanDerWaalsContact C-N 3.32Å; W135-I137 PolarHBondContact O-N 3.5Å; I137-K141 WeakPolarHBondContact O-CB 3.26Å; I137-K141 PolarHBondContact O-N 3.43Å; I137-H148 WeakPolarHBondContact CD1-O 3.46Å; I137-H149 HydrophobicContact CD1-CB 4.48Å; I137-H149 HydrophobicContact CG1-CB 4.01Å
138K98.2Very high98.1Very high132 Ų13243.1 Ų43.157%0.57422%0.216SC*.Hα-helixtrans-65.1-45.6176.8-82.5173.6161.4156.80112.6H134 W135 N136 S142H134-K138 PolarHBondContact CD2-NZ 2.62Å; H134-K138 WeakPolarHBondContact NE2-CE 3.49Å; H134-K138 PolarHBondContact NE2-NZ 3.36Å; H134-K138 PolarHBondContact O-N 3.46Å; W135-K138 WeakPolarHBondContact O-CB 3.46Å; W135-K138 PolarHBondContact O-N 3.4Å; W135-K138 VanDerWaalsContact O-N 3.17Å; N136-K138 VanDerWaalsContact C-N 3.32Å; N136-K138 PolarHBondContact O-N 2.93Å; K138-S142 PolarHBondContact O-N 2.89Å
139E97.8Very high98.1Very high34 Ų3446.4 Ų46.416%0.15923%0.231CC..Hα-helixtrans-55.3-55.7176.3-75.7-168.5148.600110.3R79 K109 I110 W135 N136 K141 S142R79-E139 IonicContact NH1-OE1 2.74Å; R79-E139 IonicContact NH1-OE2 2.66Å; R79-E139 PolarHBondContact NH1-OE2 3.39Å; K109-E139 PolarHBondContact N-OE2 3.39Å; I110-E139 HydrophobicContact CD1-CB 4.05Å; I110-E139 VanDerWaalsContact CD1-O 3.22Å; I110-E139 WeakPolarHBondContact CD1-O 3.44Å; I110-E139 HydrophobicContact CG1-CB 4.23Å; W135-E139 HydrophobicContact CZ2-CG 4.37Å; W135-E139 WeakPolarHBondContact CZ2-OE1 3.47Å; W135-E139 PolarHBondContact O-N 3.11Å; N136-E139 PolarHBondContact O-N 3.22Å; E139-K141 PolarHBondContact O-N 2.96Å; E139-S142 WeakPolarHBondContact O-CB 3.47Å; E139-S142 PolarHBondContact O-N 3.39Å; E139-S142 VanDerWaalsContact O-N 3.14Å; E139-S142 PolarHBondContact O-OG 3.32Å
140V98.6Very high98.1Very high0 Ų046.5 Ų46.50%023%0.232CC..Hα-helixtrans-69.8-36.7-173.6176.20000112K109 F113 F129 N136 S142 L143 V145K109-V140 HydrophobicContact CB-CG2 3.34Å; K109-V140 HydrophobicContact CG-CG2 4.06Å; F113-V140 HydrophobicContact CD1-CG1 3.99Å; F113-V140 HydrophobicContact CD2-CB 4.48Å; F113-V140 HydrophobicContact CD2-CG1 3.96Å; F113-V140 HydrophobicContact CD2-CG2 3.63Å; F113-V140 HydrophobicContact CE1-CG1 3.74Å; F113-V140 HydrophobicContact CE2-CB 4.35Å; F113-V140 HydrophobicContact CE2-CG1 3.71Å; F113-V140 HydrophobicContact CE2-CG2 3.62Å; F113-V140 HydrophobicContact CG-CG1 4.1Å; F113-V140 HydrophobicContact CG-CG2 4.37Å; F113-V140 HydrophobicContact CZ-CG1 3.6Å; F113-V140 HydrophobicContact CZ-CG2 4.35Å; F129-V140 HydrophobicContact CB-CG1 3.98Å; F129-V140 HydrophobicContact CD1-CB 3.61Å; F129-V140 HydrophobicContact CD1-CG1 3.59Å; F129-V140 HydrophobicContact CD1-CG2 3.71Å; F129-V140 HydrophobicContact CE1-CB 3.94Å; F129-V140 HydrophobicContact CE1-CG1 4.32Å; F129-V140 HydrophobicContact CE1-CG2 3.56Å; F129-V140 HydrophobicContact CG-CB 4.47Å; F129-V140 HydrophobicContact CG-CG1 3.99Å; F129-V140 HydrophobicContact CZ-CG2 4.3Å; N136-V140 WeakPolarHBondContact O-CG2 3.2Å; N136-V140 PolarHBondContact O-N 3.09Å; V140-S142 PolarHBondContact O-N 3.05Å; V140-L143 WeakPolarHBondContact O-CB 3.24Å; V140-L143 PolarHBondContact O-N 2.95Å; V140-V145 HydrophobicContact CG1-CB 3.6Å; V140-V145 HydrophobicContact CG1-CG1 3.66Å; V140-V145 HydrophobicContact CG1-CG2 3.88Å
141K97.6Very high98Very high143 Ų14350 Ų5062%0.62226%0.255SS*.Hα-helixtrans-58.5-31.8173.4-174.1171.7-177.4172.60112.5I137 E139 L143 G144 S147I137-K141 WeakPolarHBondContact O-CB 3.26Å; I137-K141 PolarHBondContact O-N 3.43Å; E139-K141 PolarHBondContact O-N 2.96Å; K141-L143 PolarHBondContact O-N 2.75Å; K141-G144 PolarHBondContact O-N 3.11Å; K141-S147 PolarHBondContact N-OG 3.48Å
142S97.7Very high97.8Very high90 Ų9057.1 Ų57.163%0.62929%0.293SS*.THydrogen-bonded Turntrans-64.4-21.4177.180.40000113.8K138 E139 V140 G144K138-S142 PolarHBondContact O-N 2.89Å; E139-S142 WeakPolarHBondContact O-CB 3.47Å; E139-S142 PolarHBondContact O-N 3.39Å; E139-S142 VanDerWaalsContact O-N 3.14Å; E139-S142 PolarHBondContact O-OG 3.32Å; V140-S142 PolarHBondContact O-N 3.05Å; S142-G144 VanDerWaalsContact C-N 3.29Å
143L98Very high97.7Very high39 Ų3956 Ų5620%0.20429%0.288CS..THydrogen-bonded Turntrans-81.2-7.8174.5-59.9176.6000113.2I110 F113 Y124 V140 K141 V145I110-L143 HydrophobicContact CD1-CD1 3.87Å; I110-L143 HydrophobicContact CD1-CD2 3.99Å; I110-L143 HydrophobicContact CD1-CG 3.77Å; I110-L143 HydrophobicContact CG2-CD2 4.46Å; F113-L143 HydrophobicContact CB-CD1 3.6Å; F113-L143 HydrophobicContact CG-CD1 4.39Å; Y124-L143 WeakPolarHBondContact CB-O 3.49Å; Y124-L143 HydrophobicContact CD1-CB 4.19Å; Y124-L143 HydrophobicContact CD2-CB 4.04Å; Y124-L143 WeakPolarHBondContact CD2-O 3.45Å; Y124-L143 HydrophobicContact CE1-CB 4.38Å; Y124-L143 HydrophobicContact CE1-CD1 4.06Å; Y124-L143 HydrophobicContact CE2-CB 4.23Å; Y124-L143 HydrophobicContact CE2-CD2 4.43Å; Y124-L143 HydrophobicContact CG-CB 4.03Å; V140-L143 WeakPolarHBondContact O-CB 3.24Å; V140-L143 PolarHBondContact O-N 2.95Å; K141-L143 PolarHBondContact O-N 2.75Å; L143-V145 HydrophobicContact CB-CG2 4.42Å
144G97Very high97.6Very high33 Ų3352 Ų5234%0.3427%0.267SS..THydrogen-bonded Turntrans91.511.9-175.700000114.7N125 K141 S142N125-G144 WeakPolarHBondContact CA-O 3.32Å; K141-G144 PolarHBondContact O-N 3.11Å; S142-G144 VanDerWaalsContact C-N 3.29Å
145V98Very high97.5Very high4 Ų452.2 Ų52.22%0.02427%0.268CS..  trans-78.9138.1173.6174.80000110.6F113 Y124 M127 F129 V140 L143 S147F113-V145 HydrophobicContact CD1-CG2 3.83Å; F113-V145 HydrophobicContact CE1-CG1 4Å; F113-V145 HydrophobicContact CE1-CG2 3.94Å; Y124-V145 HydrophobicContact CD1-CG2 3.81Å; Y124-V145 HydrophobicContact CG-CG2 4.16Å; Y124-V145 WeakPolarHBondContact O-CA 3.47Å; M127-V145 HydrophobicContact CB-CG1 3.88Å; M127-V145 HydrophobicContact CB-CG2 4.18Å; M127-V145 HydrophobicContact SD-CG2 4.13Å; F129-V145 HydrophobicContact CB-CG1 3.82Å; V140-V145 HydrophobicContact CG1-CB 3.6Å; V140-V145 HydrophobicContact CG1-CG1 3.66Å; V140-V145 HydrophobicContact CG1-CG2 3.88Å; L143-V145 HydrophobicContact CB-CG2 4.42Å; V145-S147 PolarHBondContact O-N 2.96Å; V145-S147 VanDerWaalsContact O-N 3.13Å; V145-S147 PolarHBondContact O-OG 2.92Å
146H97.9Very high97.4Very high30 Ų3047.5 Ų47.514%0.13926%0.256CS..EExtended strand (participates in β ladder)trans-70.8107.5169.7-174.966.4000109.6M127 I128 F129 A162 E165 Y166M127-H146 PolarHBondContact O-N 3.17Å; I128-H146 CarbonylContact C-O 3.57Å; I128-H146 VanDerWaalsContact CA-O 3.26Å; I128-H146 WeakPolarHBondContact CA-O 3.43Å; I128-H146 HydrophobicContact CG1-CB 4.34Å; F129-H146 PolarHBondContact N-O 3.49Å; H146-A162 PolarHBondContact NE2-O 3.03Å; H146-E165 VanDerWaalsContact CE1-CB 3.46Å; H146-E165 WeakPolarHBondContact CE1-CB 3.36Å; H146-E165 IonicContact CE1-OE2 3.65Å; H146-E165 WeakPolarHBondContact NE2-CB 3.33Å; H146-E165 IonicContact NE2-OE2 3.98Å; H146-E165 PolarHBondContact NE2-OE2 3.18Å; H146-Y166 HydrophobicContact CB-CD2 3.86Å
147S98.2Very high97.3Very high17 Ų1749.4 Ų49.412%0.11928%0.275CS..EExtended strand (participates in β ladder)trans-112120.4-173-53.40000110.2F129 K141 V145F129-S147 CarbonylContact O-C 3.49Å; F129-S147 WeakPolarHBondContact O-CA 3.48Å; K141-S147 PolarHBondContact N-OG 3.48Å; V145-S147 PolarHBondContact O-N 2.96Å; V145-S147 VanDerWaalsContact O-N 3.13Å; V145-S147 PolarHBondContact O-OG 2.92Å
148H98.5Very high97.2Very high15 Ų1549.4 Ų49.47%0.06928%0.277CS..EExtended strand (participates in β ladder)trans-109.4118.2-177.2-162.195000110.8F129 F130 I137 A162 E165F129-H148 PolarHBondContact O-N 2.62Å; F130-H148 WeakPolarHBondContact CA-O 3.38Å; F130-H148 HydrophobicContact CD1-CB 4Å; F130-H148 HydrophobicContact CE1-CB 4.03Å; I137-H148 WeakPolarHBondContact CD1-O 3.46Å; H148-A162 HydrophobicContact CB-CB 3.72Å; H148-E165 IonicContact CE1-OE1 3.98Å; H148-E165 PolarHBondContact CE1-OE1 2.78Å; H148-E165 IonicContact CE1-OE2 3.3Å; H148-E165 PolarHBondContact CE1-OE2 3.44Å; H148-E165 VanDerWaalsContact CE1-OE2 3.25Å; H148-E165 IonicContact CG-OE2 2.63Å; H148-E165 IonicContact ND1-OE1 2.96Å; H148-E165 IonicContact ND1-OE2 3.86Å; H148-E165 PolarHBondContact ND1-OE2 3.04Å
149H98.6Very high97.2Very high69 Ų6943.1 Ų43.132%0.31925%0.25SC..EExtended strand (participates in β ladder)trans-77.1125.8-179-177.3-146.5000110.8D131 D132 I137 P151D131-H149 PolarHBondContact O-CD2 2.59Å; D132-H149 PolarHBondContact O-CD2 3.19Å; D132-H149 VanDerWaalsContact O-CD2 3.22Å; D132-H149 PolarHBondContact O-NE2 3.26Å; I137-H149 HydrophobicContact CD1-CB 4.48Å; I137-H149 HydrophobicContact CG1-CB 4.01Å; H149-P151 WeakPolarHBondContact O-CD 3.42Å
150V97.8Very high97.1Very high3 Ų344 Ų442%0.01825%0.251CS..  trans-122.772.7180-71.60000110.6T24 F130 D131 D132 N152 G153 A158T24-V150 HydrophobicContact CG2-CG2 4Å; F130-V150 HydrophobicContact CB-CG2 4.26Å; F130-V150 HydrophobicContact CD1-CG1 4.05Å; D131-V150 WeakPolarHBondContact O-CG2 3.33Å; D131-V150 PolarHBondContact O-N 2.9Å; D132-V150 WeakPolarHBondContact CA-O 3.49Å; D132-V150 WeakPolarHBondContact CB-O 3.48Å; V150-N152 PolarHBondContact O-N 2.99Å; V150-G153 PolarHBondContact O-N 2.86Å; V150-A158 HydrophobicContact CG1-CB 4.07Å
151P96.6Very high97Very high74 Ų7449.5 Ų49.548%0.48128%0.276SS..THydrogen-bonded Turntrans-62.5-14.1-169.824.9-35.3000115.2H149H149-P151 WeakPolarHBondContact O-CD 3.42Å
152N94.7Very high97.1Very high149 Ų14942.7 Ų42.780%0.79725%0.246SC*.THydrogen-bonded Turntrans-123.127.5178.9-56-55.6000111.2V150V150-N152 PolarHBondContact O-N 2.99Å
153G96Very high97.1Very high4 Ų438.4 Ų38.44%0.04122%0.216CC..  trans78.8166.1-174.500000114.5C23 T24 V150C23-G153 VanDerWaalsContact O-CA 3.25Å; C23-G153 WeakPolarHBondContact O-CA 3.38Å; C23-G153 PolarHBondContact O-N 3.43Å; T24-G153 WeakPolarHBondContact O-CA 3.17Å; V150-G153 PolarHBondContact O-N 2.86Å
154V96.7Very high97Very high3 Ų340 Ų402%0.01822%0.221CC..  trans-76.8137.6-179.575.20000111.1F19 T24 L25 I62 F130 F159F19-V154 HydrophobicContact CE1-CB 4.27Å; F19-V154 HydrophobicContact CE1-CG1 4.22Å; F19-V154 HydrophobicContact CE1-CG2 3.94Å; T24-V154 PolarHBondContact O-N 3.43Å; L25-V154 HydrophobicContact CD2-CG1 3.79Å; I62-V154 HydrophobicContact CD1-CB 4.5Å; I62-V154 HydrophobicContact CD1-CG1 4.02Å; I62-V154 HydrophobicContact CD1-CG2 3.8Å; F130-V154 HydrophobicContact CD1-CG2 4.37Å; V154-F159 HydrophobicContact CG2-CB 4.26Å
155H95.7Very high97Very high98 Ų9841 Ų4145%0.45422%0.217SC..  trans-138.1166.8167.465.595.3000109.9D58 G157 A158 F159D58-H155 HydrophobicContact CB-CB 4.35Å; D58-H155 WeakPolarHBondContact OD2-CA 3.4Å; H155-G157 VanDerWaalsContact C-N 3.26Å; H155-G157 PolarHBondContact ND1-N 3.3Å; H155-G157 PolarHBondContact O-N 3.23Å; H155-A158 PolarHBondContact CE1-N 2.97Å; H155-A158 VanDerWaalsContact CE1-N 3.31Å; H155-A158 PolarHBondContact O-N 3.01Å; H155-A158 VanDerWaalsContact O-N 3.1Å; H155-F159 PolarHBondContact O-N 3.4Å
156T95.2Very high96.9Very high48 Ų4841 Ų4129%0.29422%0.216SC..Hα-helixtrans-53.2-42.1-172.8-64.60000112.7L6 D58 F159 R160L6-T156 HydrophobicContact CD2-CG2 3.5Å; L6-T156 VanDerWaalsContact CD2-CG2 3.5Å; D58-T156 WeakPolarHBondContact OD2-CB 3.33Å; D58-T156 PolarHBondContact OD2-N 3.24Å; D58-T156 PolarHBondContact OD2-OG1 3.22Å; T156-F159 PolarHBondContact O-N 2.85Å; T156-R160 WeakPolarHBondContact O-CG 3.38Å; T156-R160 PolarHBondContact O-N 3.2Å
157G95.3Very high96.8Very high41 Ų4140.6 Ų40.642%0.42322%0.215SC..Hα-helixtrans-64.3-47.317800000113.3H155 F159 R160 K161H155-G157 VanDerWaalsContact C-N 3.26Å; H155-G157 PolarHBondContact ND1-N 3.3Å; H155-G157 PolarHBondContact O-N 3.23Å; G157-F159 VanDerWaalsContact C-N 3.34Å; G157-R160 PolarHBondContact O-N 3.23Å; G157-K161 WeakPolarHBondContact O-CB 3.48Å; G157-K161 PolarHBondContact O-N 3.49Å
158A96.5Very high96.5Very high11 Ų1145.9 Ų45.99%0.09124%0.238CC..Hα-helixtrans-63.8-40.7176.500000111.5V150 H155 K161 A162V150-A158 HydrophobicContact CG1-CB 4.07Å; H155-A158 PolarHBondContact CE1-N 2.97Å; H155-A158 VanDerWaalsContact CE1-N 3.31Å; H155-A158 PolarHBondContact O-N 3.01Å; H155-A158 VanDerWaalsContact O-N 3.1Å; A158-K161 PolarHBondContact O-N 3.39Å; A158-A162 WeakPolarHBondContact O-CB 3.3Å; A158-A162 PolarHBondContact O-N 3.37Å
159F97.8Very high95.8Very high0 Ų049.2 Ų49.20%025%0.252CS..Hα-helixtrans-61-49.8176.1-176.6-101.3000112.1L6 F7 I17 F19 I62 I66 F130 V154 H155 T156 G157 K161 A162 L163L6-F159 HydrophobicContact CB-CD1 4.16Å; L6-F159 HydrophobicContact CB-CE1 3.95Å; L6-F159 HydrophobicContact CD1-CD1 3.84Å; L6-F159 HydrophobicContact CD1-CE1 3.93Å; L6-F159 HydrophobicContact CG-CD1 4.48Å; F7-F159 AromaticContact CE2-CE1 3.95Å; F7-F159 HydrophobicContact CE2-CE1 3.95Å; F7-F159 HydrophobicContact CE2-CZ 4Å; F7-F159 HydrophobicContact CZ-CE1 4.06Å; F7-F159 AromaticContact CZ-CZ 3.75Å; F7-F159 HydrophobicContact CZ-CZ 3.75Å; I17-F159 HydrophobicContact CD1-CE2 4.16Å; I17-F159 HydrophobicContact CD1-CZ 3.98Å; I17-F159 HydrophobicContact CG2-CE2 4.38Å; F19-F159 AromaticContact CZ-CD2 3.99Å; F19-F159 HydrophobicContact CZ-CD2 3.99Å; F19-F159 AromaticContact CZ-CE2 3.94Å; F19-F159 HydrophobicContact CZ-CE2 3.94Å; I62-F159 HydrophobicContact CD1-CB 4.08Å; I62-F159 HydrophobicContact CD1-CG 4.5Å; I62-F159 HydrophobicContact CG1-CB 4.48Å; I62-F159 HydrophobicContact CG1-CG 4.48Å; I62-F159 HydrophobicContact CG2-CD1 4.33Å; I62-F159 HydrophobicContact CG2-CD2 3.7Å; I62-F159 HydrophobicContact CG2-CE1 4.44Å; I62-F159 HydrophobicContact CG2-CE2 3.87Å; I62-F159 HydrophobicContact CG2-CG 3.95Å; I62-F159 HydrophobicContact CG2-CZ 4.24Å; I66-F159 HydrophobicContact CD1-CE2 3.76Å; I66-F159 HydrophobicContact CD1-CZ 3.78Å; I66-F159 HydrophobicContact CG1-CE2 4.22Å; I66-F159 HydrophobicContact CG1-CZ 3.7Å; F130-F159 HydrophobicContact CE1-CD2 4.12Å; F130-F159 AromaticContact CE2-CD2 3.88Å; F130-F159 HydrophobicContact CE2-CD2 3.88Å; F130-F159 AromaticContact CE2-CE2 3.93Å; F130-F159 HydrophobicContact CE2-CE2 3.93Å; F130-F159 AromaticContact CZ-CD2 3.45Å; F130-F159 HydrophobicContact CZ-CD2 3.45Å; F130-F159 VanDerWaalsContact CZ-CD2 3.45Å; F130-F159 AromaticContact CZ-CE2 3.87Å; F130-F159 HydrophobicContact CZ-CE2 3.87Å; F130-F159 HydrophobicContact CZ-CG 4.42Å; V154-F159 HydrophobicContact CG2-CB 4.26Å; H155-F159 PolarHBondContact O-N 3.4Å; T156-F159 PolarHBondContact O-N 2.85Å; G157-F159 VanDerWaalsContact C-N 3.34Å; F159-K161 VanDerWaalsContact C-N 3.33Å; F159-K161 PolarHBondContact O-N 2.75Å; F159-A162 WeakPolarHBondContact O-CB 3.48Å; F159-A162 PolarHBondContact O-N 3.38Å; F159-L163 HydrophobicContact CD1-CD1 4Å; F159-L163 HydrophobicContact CE1-CD1 3.49Å; F159-L163 VanDerWaalsContact CE1-CD1 3.49Å; F159-L163 HydrophobicContact CE1-CG 4.14Å; F159-L163 HydrophobicContact CZ-CD1 4.03Å; F159-L163 HydrophobicContact CZ-CD2 4.35Å; F159-L163 HydrophobicContact CZ-CG 4.3Å; F159-L163 PolarHBondContact O-N 3.32Å; F159-L163 VanDerWaalsContact O-N 3.08Å
160R97Very high94.9Very high52 Ų5248.6 Ų48.620%0.19625%0.247CC..Hα-helixtrans-62.8-39.3176.9-74.3-172.267.275.1-6.2112.2E4 R5 L6 D8 T156 G157 A162 L163 K164E4-R160 IonicContact OE1-CZ 3.43Å; E4-R160 VanDerWaalsContact OE1-CZ 3.3Å; E4-R160 IonicContact OE1-NE 3.74Å; E4-R160 IonicContact OE1-NH1 3.69Å; E4-R160 IonicContact OE1-NH2 2.9Å; E4-R160 PolarHBondContact OE1-NH2 2.82Å; R5-R160 PolarHBondContact O-NH1 2.87Å; R5-R160 VanDerWaalsContact O-NH1 3.11Å; L6-R160 HydrophobicContact CD2-CG 4.41Å; L6-R160 PolarHBondContact O-NH1 3.28Å; D8-R160 PolarHBondContact O-NH2 2.94Å; T156-R160 WeakPolarHBondContact O-CG 3.38Å; T156-R160 PolarHBondContact O-N 3.2Å; G157-R160 PolarHBondContact O-N 3.23Å; R160-A162 VanDerWaalsContact C-N 3.35Å; R160-A162 PolarHBondContact O-N 2.86Å; R160-L163 PolarHBondContact O-N 2.99Å; R160-K164 PolarHBondContact O-N 3.19Å; R160-K164 VanDerWaalsContact O-N 3.07Å
161K97Very high93.7Very high117 Ų11752.3 Ų52.351%0.50927%0.273SS..Hα-helixtrans-58.9-46.3174.5-176.9177.6177.6-86.30111.2G157 A158 F159 L163 K164 E165G157-K161 WeakPolarHBondContact O-CB 3.48Å; G157-K161 PolarHBondContact O-N 3.49Å; A158-K161 PolarHBondContact O-N 3.39Å; F159-K161 VanDerWaalsContact C-N 3.33Å; F159-K161 PolarHBondContact O-N 2.75Å; K161-L163 PolarHBondContact O-N 3.08Å; K161-K164 PolarHBondContact O-N 3.23Å; K161-E165 WeakPolarHBondContact CE-OE1 3.3Å; K161-E165 HydrophobicContact CG-CG 4.49Å; K161-E165 IonicContact NZ-OE1 2.68Å; K161-E165 PolarHBondContact NZ-OE1 2.97Å; K161-E165 WeakPolarHBondContact O-CG 3.49Å; K161-E165 PolarHBondContact O-N 2.9Å
162A98Very high92.3Very high0 Ų054.2 Ų54.20%029%0.287CS..Hα-helixtrans-61.9-40.1177.500000113I128 F130 H146 H148 A158 F159 R160 K164 E165 Y166I128-A162 HydrophobicContact CG2-CB 4.45Å; F130-A162 HydrophobicContact CE1-CB 3.36Å; F130-A162 HydrophobicContact CZ-CB 3.46Å; F130-A162 VanDerWaalsContact CZ-CB 3.46Å; H146-A162 PolarHBondContact NE2-O 3.03Å; H148-A162 HydrophobicContact CB-CB 3.72Å; A158-A162 WeakPolarHBondContact O-CB 3.3Å; A158-A162 PolarHBondContact O-N 3.37Å; F159-A162 WeakPolarHBondContact O-CB 3.48Å; F159-A162 PolarHBondContact O-N 3.38Å; R160-A162 VanDerWaalsContact C-N 3.35Å; R160-A162 PolarHBondContact O-N 2.86Å; A162-K164 VanDerWaalsContact C-N 3.34Å; A162-K164 PolarHBondContact O-N 2.99Å; A162-E165 PolarHBondContact O-N 3.46Å; A162-Y166 WeakPolarHBondContact O-CB 3.08Å; A162-Y166 PolarHBondContact O-N 2.88Å
163L97.8Very high90.7Very high0 Ų055.5 Ų55.50%029%0.285CS..Hα-helixtrans-61.1-42.4174.4-69.2176.3000111.9L6 F7 I10 P14 I128 F159 R160 K161 Y166 E167L6-L163 WeakPolarHBondContact O-CD1 3.5Å; F7-L163 HydrophobicContact CD1-CD1 3.88Å; F7-L163 HydrophobicContact CD1-CD2 4.29Å; F7-L163 HydrophobicContact CE1-CD1 3.86Å; F7-L163 HydrophobicContact CE1-CD2 3.69Å; F7-L163 HydrophobicContact CE1-CG 4.47Å; F7-L163 HydrophobicContact CG-CD1 4.31Å; F7-L163 HydrophobicContact CZ-CD1 4.25Å; F7-L163 HydrophobicContact CZ-CD2 4.33Å; I10-L163 HydrophobicContact CD1-CB 3.85Å; I10-L163 HydrophobicContact CG1-CB 4.17Å; I10-L163 HydrophobicContact CG1-CD1 4.22Å; P14-L163 HydrophobicContact CG-CD2 4.39Å; I128-L163 HydrophobicContact CD1-CD2 3.87Å; F159-L163 HydrophobicContact CD1-CD1 4Å; F159-L163 HydrophobicContact CE1-CD1 3.49Å; F159-L163 VanDerWaalsContact CE1-CD1 3.49Å; F159-L163 HydrophobicContact CE1-CG 4.14Å; F159-L163 HydrophobicContact CZ-CD1 4.03Å; F159-L163 HydrophobicContact CZ-CD2 4.35Å; F159-L163 HydrophobicContact CZ-CG 4.3Å; F159-L163 PolarHBondContact O-N 3.32Å; F159-L163 VanDerWaalsContact O-N 3.08Å; R160-L163 PolarHBondContact O-N 2.99Å; K161-L163 PolarHBondContact O-N 3.08Å; L163-Y166 PolarHBondContact O-N 2.84Å; L163-E167 PolarHBondContact O-N 3.32Å
164K96.8Very high90.4Very high73 Ų7358.1 Ų58.132%0.31730%0.298SS..Hα-helixtrans-68.7-39.9177.4-74.6-66.3179.8-169.50113.2D9 I10 R160 K161 A162 Y166 E167 Q168D9-K164 PolarHBondContact O-NZ 3.39Å; I10-K164 HydrophobicContact CD1-CD 3.72Å; I10-K164 VanDerWaalsContact CD1-CE 3.47Å; I10-K164 HydrophobicContact CD1-CG 4Å; R160-K164 PolarHBondContact O-N 3.19Å; R160-K164 VanDerWaalsContact O-N 3.07Å; K161-K164 PolarHBondContact O-N 3.23Å; A162-K164 VanDerWaalsContact C-N 3.34Å; A162-K164 PolarHBondContact O-N 2.99Å; K164-Y166 VanDerWaalsContact C-N 3.34Å; K164-E167 WeakPolarHBondContact CD-OE2 3.32Å; K164-E167 IonicContact NZ-OE2 3.69Å; K164-E167 PolarHBondContact NZ-OE2 2.82Å; K164-E167 PolarHBondContact O-N 3.22Å; K164-Q168 WeakPolarHBondContact O-CG 3.39Å; K164-Q168 PolarHBondContact O-N 3.38Å; K164-Q168 VanDerWaalsContact O-N 3.1Å
165E96.9Very high90.1Very high53 Ų5361 Ų6125%0.24831%0.312CS..Hα-helixtrans-63.3-40.7173.9-70.6169.3178.900111.8H146 H148 K161 A162 Q168 F169H146-E165 VanDerWaalsContact CE1-CB 3.46Å; H146-E165 WeakPolarHBondContact CE1-CB 3.36Å; H146-E165 IonicContact CE1-OE2 3.65Å; H146-E165 WeakPolarHBondContact NE2-CB 3.33Å; H146-E165 IonicContact NE2-OE2 3.98Å; H146-E165 PolarHBondContact NE2-OE2 3.18Å; H148-E165 IonicContact CE1-OE1 3.98Å; H148-E165 PolarHBondContact CE1-OE1 2.78Å; H148-E165 IonicContact CE1-OE2 3.3Å; H148-E165 PolarHBondContact CE1-OE2 3.44Å; H148-E165 VanDerWaalsContact CE1-OE2 3.25Å; H148-E165 IonicContact CG-OE2 2.63Å; H148-E165 IonicContact ND1-OE1 2.96Å; H148-E165 IonicContact ND1-OE2 3.86Å; H148-E165 PolarHBondContact ND1-OE2 3.04Å; K161-E165 WeakPolarHBondContact CE-OE1 3.3Å; K161-E165 HydrophobicContact CG-CG 4.49Å; K161-E165 IonicContact NZ-OE1 2.68Å; K161-E165 PolarHBondContact NZ-OE1 2.97Å; K161-E165 WeakPolarHBondContact O-CG 3.49Å; K161-E165 PolarHBondContact O-N 2.9Å; A162-E165 PolarHBondContact O-N 3.46Å; E165-Q168 PolarHBondContact O-N 3.25Å; E165-F169 WeakPolarHBondContact O-CB 3.44Å; E165-F169 PolarHBondContact O-N 2.77Å
166Y96.9Very high89.8Confident3 Ų358.9 Ų58.91%0.01231%0.305CS..Hα-helixtrans-61.8-45.9175.3172.1-92.8000111.9I12 K13 P14 N125 K126 I128 H146 A162 L163 K164 Q168 F169 W170I12-Y166 HydrophobicContact CG2-CE1 3.97Å; K13-Y166 VanDerWaalsContact C-CE1 3.48Å; K13-Y166 PolarHBondContact O-OH 3.46Å; P14-Y166 WeakPolarHBondContact CA-OH 3.4Å; P14-Y166 HydrophobicContact CB-CE1 4.14Å; P14-Y166 HydrophobicContact CB-CE2 4.14Å; N125-Y166 WeakPolarHBondContact O-CE2 3.47Å; K126-Y166 WeakPolarHBondContact CA-OH 3.36Å; I128-Y166 HydrophobicContact CD1-CD1 4.27Å; I128-Y166 HydrophobicContact CD1-CD2 3.97Å; I128-Y166 HydrophobicContact CD1-CG 3.68Å; I128-Y166 HydrophobicContact CG1-CD2 3.6Å; I128-Y166 HydrophobicContact CG1-CE2 4.23Å; I128-Y166 HydrophobicContact CG1-CG 3.88Å; H146-Y166 HydrophobicContact CB-CD2 3.86Å; A162-Y166 WeakPolarHBondContact O-CB 3.08Å; A162-Y166 PolarHBondContact O-N 2.88Å; L163-Y166 PolarHBondContact O-N 2.84Å; K164-Y166 VanDerWaalsContact C-N 3.34Å; Y166-Q168 VanDerWaalsContact C-N 3.33Å; Y166-Q168 PolarHBondContact O-N 3.22Å; Y166-F169 WeakPolarHBondContact O-CB 3.44Å; Y166-F169 PolarHBondContact O-N 2.92Å; Y166-W170 AromaticContact CD2-CD1 3.85Å; Y166-W170 AromaticContact CD2-NE1 3.94Å; Y166-W170 AromaticContact CE1-CD1 3.63Å; Y166-W170 HydrophobicContact CE1-CG 4.49Å; Y166-W170 AromaticContact CE1-NE1 3.92Å; Y166-W170 AromaticContact CE2-CD1 3.42Å; Y166-W170 VanDerWaalsContact CE2-CD1 3.42Å; Y166-W170 AromaticContact CE2-NE1 3.11Å; Y166-W170 AromaticContact CZ-CD1 3.27Å; Y166-W170 AromaticContact CZ-NE1 3.08Å; Y166-W170 PolarHBondContact O-N 3.12Å; Y166-W170 PolarHBondContact OH-NE1 3.49Å
167E94.7Very high89.4Confident22 Ų2259.6 Ų59.610%0.10331%0.305CS..Hα-helixtrans-57.9-44176.7175.2173.9-115.900112S11 I12 L163 K164 W170 S171S11-E167 WeakPolarHBondContact CA-OE1 3.25Å; S11-E167 WeakPolarHBondContact CB-OE1 3.49Å; S11-E167 PolarHBondContact N-OE1 3.44Å; S11-E167 PolarHBondContact OG-OE1 2.98Å; I12-E167 HydrophobicContact CB-CG 4.34Å; I12-E167 HydrophobicContact CG1-CG 4.44Å; L163-E167 PolarHBondContact O-N 3.32Å; K164-E167 WeakPolarHBondContact CD-OE2 3.32Å; K164-E167 IonicContact NZ-OE2 3.69Å; K164-E167 PolarHBondContact NZ-OE2 2.82Å; K164-E167 PolarHBondContact O-N 3.22Å; E167-W170 PolarHBondContact O-N 3.3Å; E167-S171 PolarHBondContact O-N 3.07Å; E167-S171 PolarHBondContact O-OG 2.98Å
168Q91.2Very high89.1Confident128 Ų12860.8 Ų60.860%0.59830%0.298SS*.Hα-helixtrans-64.8-42.9176-70.8172.73.100112.1K164 E165 Y166 W170 S171 C172K164-Q168 WeakPolarHBondContact O-CG 3.39Å; K164-Q168 PolarHBondContact O-N 3.38Å; K164-Q168 VanDerWaalsContact O-N 3.1Å; E165-Q168 PolarHBondContact O-N 3.25Å; Y166-Q168 VanDerWaalsContact C-N 3.33Å; Y166-Q168 PolarHBondContact O-N 3.22Å; Q168-W170 PolarHBondContact O-N 2.86Å; Q168-S171 PolarHBondContact O-N 2.8Å; Q168-C172 PolarHBondContact O-N 3.19Å; Q168-C172 PolarHBondContact O-SG 3.24Å
169F84.9Confident88.6Confident86 Ų8664.1 Ų64.138%0.37731%0.312SS..Hα-helixtrans-59.8-36.7177.4178.3-101.9000112.4E165 Y166E165-F169 WeakPolarHBondContact O-CB 3.44Å; E165-F169 PolarHBondContact O-N 2.77Å; Y166-F169 WeakPolarHBondContact O-CB 3.44Å; Y166-F169 PolarHBondContact O-N 2.92Å
170W80.1Confident87.9Confident56 Ų5668.6 Ų68.621%0.21233%0.334CS..Hα-helixtrans-76.8-35.1177.3-89.492.1000113.9I12 N125 K126 Y166 E167 Q168 C172 K173I12-W170 HydrophobicContact CD1-CB 3.89Å; I12-W170 HydrophobicContact CG2-CB 3.92Å; I12-W170 HydrophobicContact CG2-CG 4.07Å; N125-W170 HydrophobicContact CB-CZ2 3.88Å; N125-W170 WeakPolarHBondContact ND2-CH2 3.25Å; N125-W170 WeakPolarHBondContact ND2-CZ2 3.11Å; N125-W170 VanDerWaalsContact O-CE2 3.23Å; N125-W170 WeakPolarHBondContact O-CZ2 3.36Å; N125-W170 PolarHBondContact O-NE1 3.41Å; K126-W170 HydrophobicContact CB-CZ2 4.4Å; K126-W170 HydrophobicContact CG-CH2 3.85Å; K126-W170 HydrophobicContact CG-CZ2 3.49Å; K126-W170 VanDerWaalsContact CG-CZ2 3.49Å; Y166-W170 AromaticContact CD2-CD1 3.85Å; Y166-W170 AromaticContact CD2-NE1 3.94Å; Y166-W170 AromaticContact CE1-CD1 3.63Å; Y166-W170 HydrophobicContact CE1-CG 4.49Å; Y166-W170 AromaticContact CE1-NE1 3.92Å; Y166-W170 AromaticContact CE2-CD1 3.42Å; Y166-W170 VanDerWaalsContact CE2-CD1 3.42Å; Y166-W170 AromaticContact CE2-NE1 3.11Å; Y166-W170 AromaticContact CZ-CD1 3.27Å; Y166-W170 AromaticContact CZ-NE1 3.08Å; Y166-W170 PolarHBondContact O-N 3.12Å; Y166-W170 PolarHBondContact OH-NE1 3.49Å; E167-W170 PolarHBondContact O-N 3.3Å; Q168-W170 PolarHBondContact O-N 2.86Å; W170-C172 PolarHBondContact O-N 2.86Å; W170-K173 PolarHBondContact O-N 3.21Å
171S72.8Confident87.2Confident80 Ų8069.9 Ų69.956%0.55934%0.344SS*.Hα-helixtrans-69.3-15.7179.8-62.40000113.4E167 Q168E167-S171 PolarHBondContact O-N 3.07Å; E167-S171 PolarHBondContact O-OG 2.98Å; Q168-S171 PolarHBondContact O-N 2.8Å
172C66.1Low86.4Confident115 Ų11566 Ų6678%0.77733%0.331SS*.THydrogen-bonded Turntrans-94.14.3177-64.70000114.5Q168 W170Q168-C172 PolarHBondContact O-N 3.19Å; Q168-C172 PolarHBondContact O-SG 3.24Å; W170-C172 PolarHBondContact O-N 2.86Å
173K60.5Low85.3Confident176 Ų17672 Ų7277%0.76536%0.361SS*.  trans-108.10176.1-73.1-171.4176.3-176.70111.4W170W170-K173 PolarHBondContact O-N 3.21Å

Retrieved 173 of 173 residues in 115.8 ms (Link to these results)

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