A0A5K4FAV4_SCHMA Loading...

Rab family GTPase

AlphaFold DB , UniProt , Accession A0A5K4FAV4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 139 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M53.2Low78.3Confident212 Ų212113.2 Ų113.2100%1.04456%0.563SS**  01340-73176.1166.400107.1
2P51.9Low79.8Confident88 Ų88106.8 Ų106.857%0.57153%0.531SS*.  trans-50.4142.5172.1-20.330.8000109.7E4 N5P2-E4 PolarHBondContact O-N 3.44Å; P2-N5 PolarHBondContact O-N 3.24Å; P2-N5 VanDerWaalsContact O-N 3.16Å
3E61.6Low81.2Confident151 Ų15198.5 Ų98.571%0.70649%0.49SS*.G310 helixtrans-51.7-30.3178.6-86.9-110.5126.200112.6N5 K6E3-N5 PolarHBondContact O-N 3.16Å; E3-K6 PolarHBondContact O-N 2.63Å; E3-K6 IonicContact OE1-NZ 2.63Å; E3-K6 PolarHBondContact OE1-NZ 3.27Å
4E63.3Low82.3Confident183 Ų18391.5 Ų91.586%0.85546%0.455SS*.G310 helixtrans-65.5-12.4-179.3-89.3177.3151.300116.1P2P2-E4 PolarHBondContact O-N 3.44Å
5N74.1Confident83.3Confident115 Ų11585.5 Ų85.562%0.61543%0.425SS*.G310 helixtrans-111.120.5-178.4-81.6-13.3000114.3P2 E3P2-N5 PolarHBondContact O-N 3.24Å; P2-N5 VanDerWaalsContact O-N 3.16Å; E3-N5 PolarHBondContact O-N 3.16Å
6K85.6Confident84.2Confident133 Ų13380.1 Ų80.158%0.57840%0.399SS*.PPolyproline II helixtrans-76.2130.5176.3-73.2178179.5171.60110.8E3 I8E3-K6 PolarHBondContact O-N 2.63Å; E3-K6 IonicContact OE1-NZ 2.63Å; E3-K6 PolarHBondContact OE1-NZ 3.27Å; K6-I8 PolarHBondContact O-N 2.87Å
7P91.5Very high85Confident55 Ų5576.8 Ų76.836%0.35738%0.382SS..PPolyproline II helixtrans-59.2135.3175.5-2331.7000111.8K9 E57 R59P7-K9 PolarHBondContact O-N 3.48Å; P7-E57 CarbonylContact C-O 3.58Å; P7-E57 WeakPolarHBondContact CA-O 3.07Å; P7-E57 HydrophobicContact CB-CB 4.02Å; P7-E57 HydrophobicContact CG-CB 4.23Å; P7-R59 HydrophobicContact CB-CB 4.18Å
8I94.2Very high85.6Confident82 Ų8275.9 Ų75.942%0.42138%0.377SS..EExtended strand (participates in β ladder)trans-63.6124.8172.3-63173.8000107.9K6 V10 K56 E57 L58 R59K6-I8 PolarHBondContact O-N 2.87Å; I8-V10 HydrophobicContact CG2-CG2 4.39Å; I8-K56 HydrophobicContact CD1-CB 4.06Å; I8-K56 HydrophobicContact CD1-CD 3.85Å; I8-K56 HydrophobicContact CD1-CG 4.37Å; I8-E57 PolarHBondContact N-O 3.06Å; I8-L58 HydrophobicContact CB-CD2 3.82Å; I8-L58 HydrophobicContact CG2-CD2 3.85Å; I8-L58 CarbonylContact O-C 3.6Å; I8-L58 WeakPolarHBondContact O-CA 3.4Å; I8-R59 PolarHBondContact O-N 2.87Å
9K95.2Very high86.1Confident155 Ų15578.1 Ų78.167%0.67439%0.386SS*.EExtended strand (participates in β ladder)trans-88.9128.9178.5-63.7179-175174.30109.3P7 R59P7-K9 PolarHBondContact O-N 3.48Å; K9-R59 WeakPolarHBondContact CA-O 3.44Å
10V95.1Very high86.6Confident34 Ų3474.2 Ų74.221%0.20637%0.367CS..EExtended strand (participates in β ladder)trans-121.1133.8174.2-178.70000108.1I8 I12 L58 R59 V60 N61 N83I8-V10 HydrophobicContact CG2-CG2 4.39Å; V10-I12 HydrophobicContact CG1-CG1 4.07Å; V10-L58 HydrophobicContact CG2-CD2 3.73Å; V10-R59 PolarHBondContact N-O 3.18Å; V10-V60 HydrophobicContact CB-CG2 4.47Å; V10-N61 PolarHBondContact O-N 3.16Å; V10-N61 PolarHBondContact O-ND2 2.79Å; V10-N83 WeakPolarHBondContact CA-OD1 3.43Å; V10-N83 HydrophobicContact CG1-CB 3.95Å
11K95.8Very high87Confident37 Ų3771.3 Ų71.316%0.16136%0.356CS..EExtended strand (participates in β ladder)trans-102121.7172.7176.1170175.1-173.20109.7F63 F78 K80 N83 G84K11-F63 HydrophobicContact CD-CD2 4.39Å; K11-F63 HydrophobicContact CD-CE2 4.03Å; K11-F63 HydrophobicContact CG-CD2 3.99Å; K11-F63 HydrophobicContact CG-CE2 3.82Å; K11-F78 WeakPolarHBondContact CE-O 3.27Å; K11-F78 PolarHBondContact NZ-O 3.09Å; K11-K80 PolarHBondContact NZ-O 2.95Å; K11-N83 PolarHBondContact N-OD1 3.49Å; K11-N83 WeakPolarHBondContact O-CB 3.3Å; K11-N83 PolarHBondContact O-N 2.99Å; K11-G84 PolarHBondContact O-N 3.4Å
12I96.4Very high89Confident36 Ų3661.7 Ų61.719%0.18531%0.309CS..EExtended strand (participates in β ladder)trans-120.1138.8173.6-60.6-175000108.8V10 V60 N61 I62 F63 G84 I86V10-I12 HydrophobicContact CG1-CG1 4.07Å; I12-V60 HydrophobicContact CB-CG1 4.41Å; I12-V60 HydrophobicContact CD1-CG1 3.44Å; I12-V60 VanDerWaalsContact CD1-CG1 3.44Å; I12-V60 HydrophobicContact CG1-CG1 3.82Å; I12-N61 PolarHBondContact N-O 3.21Å; I12-I62 HydrophobicContact CB-CG1 4.39Å; I12-I62 HydrophobicContact CG2-CG2 4.49Å; I12-I62 CarbonylContact O-C 3.56Å; I12-I62 VanDerWaalsContact O-CA 3.3Å; I12-I62 WeakPolarHBondContact O-CA 3.34Å; I12-F63 PolarHBondContact O-N 3.46Å; I12-G84 VanDerWaalsContact CA-O 3.25Å; I12-G84 WeakPolarHBondContact CA-O 3.35Å; I12-I86 HydrophobicContact CG2-CD1 3.88Å; I12-I86 HydrophobicContact CG2-CG1 3.82Å
13I97.2Very high91Very high0 Ų058.6 Ų58.60%029%0.289CS..EExtended strand (participates in β ladder)trans-116.4148.6171.870.1-177.1000110.3M15 F63 M65 Y79 T82 G84 V85 I86 L107I13-M15 HydrophobicContact CD1-CG 4.17Å; I13-M15 HydrophobicContact CD1-SD 3.82Å; I13-M15 HydrophobicContact CG1-CG 4.19Å; I13-M15 HydrophobicContact CG1-SD 4.31Å; I13-F63 CarbonylContact C-O 3.51Å; I13-F63 WeakPolarHBondContact CA-O 3.49Å; I13-F63 HydrophobicContact CG2-CB 4.22Å; I13-F63 HydrophobicContact CG2-CD2 4.49Å; I13-M65 HydrophobicContact CB-CE 4.01Å; I13-M65 HydrophobicContact CB-SD 4.29Å; I13-M65 HydrophobicContact CD1-CE 3.75Å; I13-M65 HydrophobicContact CG1-CE 4.04Å; I13-Y79 HydrophobicContact CD1-CD1 3.66Å; I13-Y79 HydrophobicContact CD1-CE1 3.93Å; I13-T82 HydrophobicContact CD1-CG2 3.91Å; I13-T82 HydrophobicContact CG1-CG2 3.85Å; I13-T82 HydrophobicContact CG2-CG2 4.09Å; I13-G84 PolarHBondContact N-O 2.53Å; I13-G84 VanDerWaalsContact N-O 3.09Å; I13-V85 HydrophobicContact CD1-CG2 4.03Å; I13-V85 HydrophobicContact CG1-CB 4.38Å; I13-V85 HydrophobicContact CG1-CG1 4.25Å; I13-V85 HydrophobicContact CG1-CG2 3.86Å; I13-V85 WeakPolarHBondContact O-CA 3.39Å; I13-I86 PolarHBondContact O-N 2.77Å; I13-L107 HydrophobicContact CD1-CD1 4.11Å
14S97.2Very high92.5Very high0 Ų053.7 Ų53.70%027%0.271CS..EExtended strand (participates in β ladder)trans-96.7136.4168.983.70000110.5F63 D64 M65 I86S14-F63 PolarHBondContact N-O 2.98Å; S14-D64 VanDerWaalsContact OG-CA 3.27Å; S14-D64 WeakPolarHBondContact OG-CA 3.3Å; S14-D64 PolarHBondContact OG-OD1 3.03Å; S14-M65 VanDerWaalsContact O-CB 3.28Å; S14-M65 WeakPolarHBondContact O-CB 3.05Å; S14-M65 WeakPolarHBondContact O-CE 3.39Å; S14-M65 VanDerWaalsContact O-CG 3.29Å; S14-M65 WeakPolarHBondContact O-CG 3.13Å; S14-M65 PolarHBondContact OG-N 3.08Å; S14-I86 WeakPolarHBondContact CA-O 3.43Å
15M97.5Very high93.8Very high1 Ų147.9 Ų47.91%0.00525%0.245CC..EExtended strand (participates in β ladder)trans-135.1154.2-179.8-67.9-176.47500110.6I13 K22 M65 Y79 V85 I86 L87 T88 W103 L107I13-M15 HydrophobicContact CD1-CG 4.17Å; I13-M15 HydrophobicContact CD1-SD 3.82Å; I13-M15 HydrophobicContact CG1-CG 4.19Å; I13-M15 HydrophobicContact CG1-SD 4.31Å; M15-K22 VanDerWaalsContact C-CD 3.45Å; M15-K22 WeakPolarHBondContact O-CD 3.43Å; M15-M65 HydrophobicContact CB-CE 4.49Å; M15-M65 HydrophobicContact CG-CE 3.28Å; M15-M65 HydrophobicContact SD-CE 4.14Å; M15-Y79 HydrophobicContact CE-CE1 3.45Å; M15-Y79 VanDerWaalsContact CE-CE1 3.45Å; M15-Y79 HydrophobicContact CG-CE1 4.49Å; M15-Y79 HydrophobicContact SD-CD1 4.47Å; M15-Y79 HydrophobicContact SD-CE1 3.73Å; M15-V85 HydrophobicContact CB-CG1 4.06Å; M15-V85 HydrophobicContact CG-CG1 3.84Å; M15-V85 HydrophobicContact SD-CG1 3.55Å; M15-V85 VanDerWaalsContact SD-CG1 3.55Å; M15-V85 HydrophobicContact SD-CG2 4.46Å; M15-I86 PolarHBondContact N-O 2.9Å; M15-L87 HydrophobicContact CB-CD1 3.63Å; M15-T88 PolarHBondContact O-N 2.78Å; M15-W103 HydrophobicContact CB-CE3 4.3Å; M15-W103 HydrophobicContact CE-CB 4.07Å; M15-W103 HydrophobicContact CE-CD2 4.47Å; M15-W103 HydrophobicContact CE-CE3 3.64Å; M15-W103 HydrophobicContact CE-CZ3 4.47Å; M15-W103 WeakPolarHBondContact CE-O 3.26Å; M15-L107 HydrophobicContact CE-CB 3.92Å; M15-L107 HydrophobicContact SD-CB 4.1Å; M15-L107 HydrophobicContact SD-CD1 4.32Å; M15-L107 HydrophobicContact SD-CD2 4.42Å
16G97.7Very high94.6Very high0 Ų043.1 Ų43.10%022%0.219CC..SBendtrans130164.2-178.400000112.3K22 G67 T88 W103G16-K22 WeakPolarHBondContact O-CE 3.32Å; G16-K22 PolarHBondContact O-NZ 2.94Å; G16-G67 VanDerWaalsContact O-CA 3.3Å; G16-G67 WeakPolarHBondContact O-CA 3.37Å; G16-T88 WeakPolarHBondContact CA-O 3.37Å; G16-W103 WeakPolarHBondContact O-CZ2 3.29Å
17D97.8Very high94.8Very high23 Ų2340.1 Ų40.112%0.12321%0.206CC..  trans-57.5163-176.8-73.67.3000112.7T20 K22 T96 N99 W103D17-T20 HydrophobicContact CB-CG2 3.85Å; D17-T20 WeakPolarHBondContact O-CG2 3.2Å; D17-T20 PolarHBondContact O-OG1 3.36Å; D17-K22 PolarHBondContact O-NZ 3.42Å; D17-T96 HydrophobicContact CB-CG2 4.05Å; D17-N99 PolarHBondContact OD2-ND2 2.98Å; D17-W103 PolarHBondContact OD1-NE1 2.88Å
18E96Very high94.7Very high61 Ų6143.5 Ų43.529%0.28521%0.212SC..THydrogen-bonded Turntrans-55.8154169.3-66.7-176.6102.300111.1T20 G67 N68E18-T20 PolarHBondContact O-N 2.69Å; E18-G67 VanDerWaalsContact CG-C 3.42Å; E18-N68 VanDerWaalsContact CD-CA 3.47Å; E18-N68 VanDerWaalsContact CD-CB 3.41Å; E18-N68 VanDerWaalsContact CD-ND2 3.29Å; E18-N68 HydrophobicContact CG-CB 4.1Å; E18-N68 VanDerWaalsContact CG-N 3.29Å; E18-N68 VanDerWaalsContact OE1-CB 3.32Å; E18-N68 WeakPolarHBondContact OE1-CB 3.34Å; E18-N68 PolarHBondContact OE1-ND2 3.12Å; E18-N68 WeakPolarHBondContact OE2-CA 3.45Å; E18-N68 PolarHBondContact OE2-ND2 3.12Å
19E94.9Very high94.3Very high117 Ų11744.5 Ų44.555%0.54721%0.214SC..THydrogen-bonded Turntrans61.9-1.8176-59.1178.6-16600116.7G21 Y38 K128E19-G21 PolarHBondContact O-N 3.04Å; E19-G21 VanDerWaalsContact O-N 3.16Å; E19-Y38 HydrophobicContact CB-CE2 4.45Å; E19-Y38 HydrophobicContact CG-CD1 4.2Å; E19-Y38 HydrophobicContact CG-CD2 4.13Å; E19-Y38 HydrophobicContact CG-CE1 3.66Å; E19-Y38 HydrophobicContact CG-CE2 3.62Å; E19-Y38 HydrophobicContact CG-CG 4.41Å; E19-Y38 WeakPolarHBondContact OE1-CE1 3.11Å; E19-K128 WeakPolarHBondContact O-CE 3.48Å; E19-K128 PolarHBondContact O-NZ 3.11Å
20T96Very high93.8Very high0 Ų038.9 Ų38.90%019%0.193CC..SBendtrans-63.5-17.8173.254.60000113.5D17 E18 D90 T96 N127D17-T20 HydrophobicContact CB-CG2 3.85Å; D17-T20 WeakPolarHBondContact O-CG2 3.2Å; D17-T20 PolarHBondContact O-OG1 3.36Å; E18-T20 PolarHBondContact O-N 2.69Å; T20-D90 HydrophobicContact CG2-CB 4.42Å; T20-T96 HydrophobicContact CG2-CG2 3.91Å; T20-N127 WeakPolarHBondContact O-CB 3.32Å; T20-N127 PolarHBondContact O-ND2 3.09Å
21G94.4Very high93.4Very high14 Ų1442.9 Ų42.914%0.14421%0.21CC..SBendtrans98.918.6172.300000115.8E19 S23 C24 L25E19-G21 PolarHBondContact O-N 3.04Å; E19-G21 VanDerWaalsContact O-N 3.16Å; G21-S23 PolarHBondContact O-N 3.48Å; G21-C24 WeakPolarHBondContact O-CB 3.2Å; G21-C24 PolarHBondContact O-N 3.41Å; G21-C24 VanDerWaalsContact O-N 3.14Å; G21-L25 WeakPolarHBondContact O-CG 3.13Å; G21-L25 PolarHBondContact O-N 3.45Å
22K95.2Very high92.8Very high11 Ų1147.8 Ų47.85%0.04823%0.231CC..Hα-helixtrans-47-56.2176.1-58.8-175.5-58.3-74.20113.3M15 G16 D17 C24 L25 I26 D64 M65 T88M15-K22 VanDerWaalsContact C-CD 3.45Å; M15-K22 WeakPolarHBondContact O-CD 3.43Å; G16-K22 WeakPolarHBondContact O-CE 3.32Å; G16-K22 PolarHBondContact O-NZ 2.94Å; D17-K22 PolarHBondContact O-NZ 3.42Å; K22-C24 VanDerWaalsContact C-N 3.3Å; K22-C24 PolarHBondContact O-N 2.98Å; K22-L25 WeakPolarHBondContact O-CB 3.22Å; K22-L25 PolarHBondContact O-N 2.88Å; K22-L25 VanDerWaalsContact O-N 3.14Å; K22-I26 PolarHBondContact O-N 3.32Å; K22-D64 WeakPolarHBondContact CB-OD1 3.29Å; K22-M65 WeakPolarHBondContact CE-O 3.47Å; K22-T88 HydrophobicContact CG-CG2 4.46Å
23S93.8Very high92.2Very high23 Ų2353.5 Ų53.516%0.16125%0.25CS..Hα-helixtrans-61.4-38.9-179.8-36.80000112.2G21 I26 K27 T41 D64G21-S23 PolarHBondContact O-N 3.48Å; S23-I26 PolarHBondContact O-N 3.49Å; S23-K27 VanDerWaalsContact O-CB 3.31Å; S23-K27 WeakPolarHBondContact O-CB 3.45Å; S23-K27 WeakPolarHBondContact O-CG 3.49Å; S23-K27 PolarHBondContact O-N 3.06Å; S23-T41 PolarHBondContact OG-OG1 3.26Å; S23-D64 WeakPolarHBondContact CA-OD2 3.28Å; S23-D64 WeakPolarHBondContact CB-OD2 3.16Å; S23-D64 PolarHBondContact OG-OD2 2.87Å
24C92.8Very high91.4Very high47 Ų4759 Ų5932%0.31827%0.274SS..Hα-helixtrans-66-40.1177.1-65.60000111.8G21 K22 R28 F34G21-C24 WeakPolarHBondContact O-CB 3.2Å; G21-C24 PolarHBondContact O-N 3.41Å; G21-C24 VanDerWaalsContact O-N 3.14Å; K22-C24 VanDerWaalsContact C-N 3.3Å; K22-C24 PolarHBondContact O-N 2.98Å; C24-R28 WeakPolarHBondContact O-CB 3.33Å; C24-R28 PolarHBondContact O-N 2.71Å; C24-F34 HydrophobicContact CB-CD2 4.27Å; C24-F34 HydrophobicContact CB-CE2 4.02Å
25L91.1Very high90.6Very high61 Ų6161.6 Ų61.632%0.31929%0.29SS..Hα-helixtrans-61.9-48174.6-71.1170.9000110.7G21 K22 R28 F29 T88 C125 N127G21-L25 WeakPolarHBondContact O-CG 3.13Å; G21-L25 PolarHBondContact O-N 3.45Å; K22-L25 WeakPolarHBondContact O-CB 3.22Å; K22-L25 PolarHBondContact O-N 2.88Å; K22-L25 VanDerWaalsContact O-N 3.14Å; L25-R28 PolarHBondContact O-N 2.75Å; L25-F29 WeakPolarHBondContact O-CB 3.01Å; L25-F29 PolarHBondContact O-N 3.46Å; L25-T88 HydrophobicContact CD1-CG2 3.79Å; L25-C125 HydrophobicContact CD1-CB 4.49Å; L25-N127 HydrophobicContact CD1-CB 4.47Å
26I91.8Very high89.8Confident15 Ų1566.7 Ų66.78%0.07733%0.326CS..Hα-helixtrans-64.1-49.6-179.1-68.7171.4000111.3K22 S23 R28 F29 C30 I62 D64K22-I26 PolarHBondContact O-N 3.32Å; S23-I26 PolarHBondContact O-N 3.49Å; I26-R28 VanDerWaalsContact C-N 3.33Å; I26-R28 PolarHBondContact O-N 3.43Å; I26-F29 PolarHBondContact O-N 3.31Å; I26-F29 VanDerWaalsContact O-N 3.15Å; I26-C30 WeakPolarHBondContact O-CB 3.49Å; I26-C30 PolarHBondContact O-N 2.68Å; I26-C30 PolarHBondContact O-SG 3.08Å; I26-I62 HydrophobicContact CD1-CG2 3.49Å; I26-I62 VanDerWaalsContact CD1-CG2 3.49Å; I26-I62 HydrophobicContact CG1-CG2 3.9Å; I26-I62 HydrophobicContact CG2-CG2 4.12Å; I26-D64 HydrophobicContact CD1-CB 3.58Å
27K89.6Confident89.2Confident70 Ų7073.8 Ų73.830%0.30436%0.357SS..Hα-helixtrans-62.4-40.7178.3-73.3176.2178.1170.20111.5S23 F29 E31 K32 R33 D45S23-K27 VanDerWaalsContact O-CB 3.31Å; S23-K27 WeakPolarHBondContact O-CB 3.45Å; S23-K27 WeakPolarHBondContact O-CG 3.49Å; S23-K27 PolarHBondContact O-N 3.06Å; K27-F29 VanDerWaalsContact C-N 3.3Å; K27-F29 PolarHBondContact O-N 3.02Å; K27-E31 WeakPolarHBondContact O-CA 3.44Å; K27-E31 VanDerWaalsContact O-CB 3.29Å; K27-E31 WeakPolarHBondContact O-CB 3.47Å; K27-E31 PolarHBondContact O-N 2.91Å; K27-K32 PolarHBondContact O-N 2.81Å; K27-R33 CarbonylContact C-O 3.55Å; K27-D45 IonicContact NZ-OD2 2.69Å; K27-D45 PolarHBondContact NZ-OD2 3.46Å
28R89Confident88.5Confident127 Ų12777.6 Ų77.648%0.47937%0.37SS..Hα-helixtrans-61.5-41.2174.5176.659.981.4-179.615.5111.8C24 L25 I26 K32 R33 F34C24-R28 WeakPolarHBondContact O-CB 3.33Å; C24-R28 PolarHBondContact O-N 2.71Å; L25-R28 PolarHBondContact O-N 2.75Å; I26-R28 VanDerWaalsContact C-N 3.33Å; I26-R28 PolarHBondContact O-N 3.43Å; R28-K32 PolarHBondContact NH1-O 3.47Å; R28-K32 VanDerWaalsContact O-CA 3.24Å; R28-K32 WeakPolarHBondContact O-CA 3.45Å; R28-K32 PolarHBondContact O-N 3.15Å; R28-R33 WeakPolarHBondContact CA-O 3.22Å; R28-R33 PolarHBondContact N-O 3.32Å; R28-F34 VanDerWaalsContact CZ-CB 3.43Å
29F85.2Confident88.1Confident103 Ų10380.2 Ų80.245%0.45239%0.386SS..Hα-helixtrans-70.7-49.3-178.8-174.1-107.8000112.2L25 I26 K27 K32 F49L25-F29 WeakPolarHBondContact O-CB 3.01Å; L25-F29 PolarHBondContact O-N 3.46Å; I26-F29 PolarHBondContact O-N 3.31Å; I26-F29 VanDerWaalsContact O-N 3.15Å; K27-F29 VanDerWaalsContact C-N 3.3Å; K27-F29 PolarHBondContact O-N 3.02Å; F29-K32 PolarHBondContact O-NZ 3.12Å; F29-F49 HydrophobicContact CD1-CD1 4.32Å; F29-F49 HydrophobicContact CD1-CD2 4.16Å; F29-F49 HydrophobicContact CD1-CE2 4.46Å; F29-F49 HydrophobicContact CD1-CG 4.09Å; F29-F49 HydrophobicContact CE1-CB 4.21Å; F29-F49 AromaticContact CE1-CD1 3.32Å; F29-F49 HydrophobicContact CE1-CD1 3.32Å; F29-F49 AromaticContact CE1-CD2 3.82Å; F29-F49 HydrophobicContact CE1-CD2 3.82Å; F29-F49 AromaticContact CE1-CE1 3.4Å; F29-F49 HydrophobicContact CE1-CE1 3.4Å; F29-F49 VanDerWaalsContact CE1-CE1 3.4Å; F29-F49 AromaticContact CE1-CE2 3.94Å; F29-F49 HydrophobicContact CE1-CE2 3.94Å; F29-F49 AromaticContact CE1-CG 3.5Å; F29-F49 HydrophobicContact CE1-CG 3.5Å; F29-F49 AromaticContact CE1-CZ 3.74Å; F29-F49 HydrophobicContact CE1-CZ 3.74Å; F29-F49 HydrophobicContact CE2-CZ 4.41Å; F29-F49 AromaticContact CZ-CD1 3.83Å; F29-F49 HydrophobicContact CZ-CD1 3.83Å; F29-F49 HydrophobicContact CZ-CD2 4.47Å; F29-F49 AromaticContact CZ-CE1 3.38Å; F29-F49 HydrophobicContact CZ-CE1 3.38Å; F29-F49 HydrophobicContact CZ-CE2 4.15Å; F29-F49 HydrophobicContact CZ-CG 4.33Å; F29-F49 AromaticContact CZ-CZ 3.59Å; F29-F49 HydrophobicContact CZ-CZ 3.59Å
30C85.1Confident87.6Confident37 Ų3777.8 Ų77.825%0.2538%0.38CS..Hα-helixtrans-79-41.1-174-58.10000113.3I26I26-C30 WeakPolarHBondContact O-CB 3.49Å; I26-C30 PolarHBondContact O-N 2.68Å; I26-C30 PolarHBondContact O-SG 3.08Å
31E86.1Confident87.1Confident117 Ų11778.6 Ų78.655%0.54739%0.385SS..Hα-helixtrans-109.3-4.4-170.6-54.8173.3-169.600113.1K27 R33K27-E31 WeakPolarHBondContact O-CA 3.44Å; K27-E31 VanDerWaalsContact O-CB 3.29Å; K27-E31 WeakPolarHBondContact O-CB 3.47Å; K27-E31 PolarHBondContact O-N 2.91Å; E31-R33 HydrophobicContact CB-CB 4.3Å; E31-R33 PolarHBondContact O-N 3.43Å
32K85.2Confident86.9Confident140 Ų14084.6 Ų84.661%0.60941%0.412SS*.SBendtrans56.816.1-172.5-52.9-52.4-177.3-157.70114.2K27 R28 F29K27-K32 PolarHBondContact O-N 2.81Å; R28-K32 PolarHBondContact NH1-O 3.47Å; R28-K32 VanDerWaalsContact O-CA 3.24Å; R28-K32 WeakPolarHBondContact O-CA 3.45Å; R28-K32 PolarHBondContact O-N 3.15Å; F29-K32 PolarHBondContact O-NZ 3.12Å
33R82Confident86.6Confident157 Ų15784.2 Ų84.259%0.59241%0.412SS*.  trans-108150.4-179.3-174.4177.4177.6-174.50.9111.7K27 R28 E31 V35K27-R33 CarbonylContact C-O 3.55Å; R28-R33 WeakPolarHBondContact CA-O 3.22Å; R28-R33 PolarHBondContact N-O 3.32Å; E31-R33 HydrophobicContact CB-CB 4.3Å; E31-R33 PolarHBondContact O-N 3.43Å; R33-V35 HydrophobicContact CG-CG2 4.47Å
34F81.7Confident86.4Confident114 Ų11485 Ų8550%0.541%0.413SS..  trans-124.5138.6166.1177.5-101.1000109.7C24 R28C24-F34 HydrophobicContact CB-CD2 4.27Å; C24-F34 HydrophobicContact CB-CE2 4.02Å; R28-F34 VanDerWaalsContact CZ-CB 3.43Å
35V78.9Confident86.4Confident56 Ų5686 Ų8634%0.33942%0.416SS..  trans-118.3119.6174.7-179.30000106.5R33 K37R33-V35 HydrophobicContact CG-CG2 4.47Å; V35-K37 HydrophobicContact CG1-CB 4.24Å
36S81.2Confident86.5Confident108 Ų10888.4 Ų88.476%0.75542%0.421SS*.  trans-76.3-27.2-178.952.30000112.9Y38S36-Y38 PolarHBondContact O-N 3.03Å
37K84.7Confident86.4Confident149 Ų14988.4 Ų88.465%0.64843%0.425SS*.SBendtrans-69.3123177.4-177.5174.9-178.8179.90109.8V35 L39V35-K37 HydrophobicContact CG1-CB 4.24Å; K37-L39 PolarHBondContact O-N 2.85Å
38Y84.1Confident86.5Confident103 Ų10387.6 Ų87.640%0.40443%0.426SS..  trans-67.7126.4171179.7-120.8000110.3E19 S36 P40E19-Y38 HydrophobicContact CB-CE2 4.45Å; E19-Y38 HydrophobicContact CG-CD1 4.2Å; E19-Y38 HydrophobicContact CG-CD2 4.13Å; E19-Y38 HydrophobicContact CG-CE1 3.66Å; E19-Y38 HydrophobicContact CG-CE2 3.62Å; E19-Y38 HydrophobicContact CG-CG 4.41Å; E19-Y38 WeakPolarHBondContact OE1-CE1 3.11Å; S36-Y38 PolarHBondContact O-N 3.03Å; Y38-P40 HydrophobicContact CD1-CG 4.37Å; Y38-P40 HydrophobicContact CE1-CB 4.39Å; Y38-P40 HydrophobicContact CE1-CG 3.6Å
39L86.6Confident86.6Confident116 Ų11683.5 Ų83.561%0.60741%0.412SS*.  trans-130.6114.8167.5-67.6174.8000105.9K37K37-L39 PolarHBondContact O-N 2.85Å
40P86.4Confident86.9Confident66 Ų6687.7 Ų87.743%0.42943%0.425SS..  trans-57.4139176.8-19.927.7000111.1Y38 I42Y38-P40 HydrophobicContact CD1-CG 4.37Å; Y38-P40 HydrophobicContact CE1-CB 4.39Å; Y38-P40 HydrophobicContact CE1-CG 3.6Å; P40-I42 PolarHBondContact O-N 3.18Å
41T85.4Confident87.2Confident17 Ų1788.5 Ų88.510%0.10443%0.429CS..  trans-67.3122.6165.8-56.40000108.4S23 D45 D64 S66S23-T41 PolarHBondContact OG-OG1 3.26Å; T41-D45 HydrophobicContact CG2-CB 4.05Å; T41-D64 PolarHBondContact OG1-OD2 2.74Å; T41-S66 WeakPolarHBondContact O-CB 3.49Å; T41-S66 PolarHBondContact O-OG 3.43Å
42I88.8Confident87.6Confident140 Ų14089 Ų8972%0.71843%0.429SS*.  trans-90.4109.4175.4-60.3177.6000107.3P40 I44 F71P40-I42 PolarHBondContact O-N 3.18Å; I42-I44 PolarHBondContact O-N 3.16Å; I42-F71 HydrophobicContact CB-CZ 4.26Å; I42-F71 HydrophobicContact CG2-CE1 3.99Å; I42-F71 HydrophobicContact CG2-CZ 3.77Å
43G88.6Confident87.8Confident3 Ų385.9 Ų85.93%0.03142%0.422CS..SBendtrans66-100.5-173.400000111.7S66G43-S66 VanDerWaalsContact O-CB 3.27Å; G43-S66 WeakPolarHBondContact O-CB 3.3Å; G43-S66 PolarHBondContact O-N 3.16Å
44I91.3Very high88.3Confident39 Ų3986.5 Ų86.520%0.243%0.431CS..EExtended strand (participates in β ladder)trans-136.1135.6-174.5-55.8-64.9000110I42 F63 D64 M65 I74 R75 F78I42-I44 PolarHBondContact O-N 3.16Å; I44-F63 HydrophobicContact CG2-CB 4.16Å; I44-F63 HydrophobicContact CG2-CD1 4.17Å; I44-D64 CarbonylContact C-O 3.53Å; I44-D64 WeakPolarHBondContact CA-O 3.38Å; I44-M65 HydrophobicContact CD1-CB 3.66Å; I44-M65 HydrophobicContact CD1-CG 3.53Å; I44-M65 HydrophobicContact CD1-SD 4.07Å; I44-I74 HydrophobicContact CG1-CG2 3.87Å; I44-R75 HydrophobicContact CD1-CG 4.2Å; I44-F78 HydrophobicContact CB-CE2 4.46Å; I44-F78 HydrophobicContact CB-CZ 4.41Å; I44-F78 HydrophobicContact CD1-CD2 4.12Å; I44-F78 HydrophobicContact CD1-CE2 4.41Å; I44-F78 HydrophobicContact CD1-CG 4.48Å; I44-F78 HydrophobicContact CG1-CD2 3.85Å; I44-F78 HydrophobicContact CG1-CE2 3.65Å; I44-F78 HydrophobicContact CG1-CG 4.45Å; I44-F78 HydrophobicContact CG1-CZ 4.07Å; I44-F78 HydrophobicContact CG2-CE1 4.22Å; I44-F78 HydrophobicContact CG2-CZ 4.27Å
45D92.7Very high88.6Confident68 Ų6887.6 Ų87.636%0.36444%0.442SS..EExtended strand (participates in β ladder)trans-106.9150.5166.1-163.52.9000109.2K27 T41 D64K27-D45 IonicContact NZ-OD2 2.69Å; K27-D45 PolarHBondContact NZ-OD2 3.46Å; T41-D45 HydrophobicContact CG2-CB 4.05Å; D45-D64 HydrophobicContact CB-CB 4.1Å; D45-D64 PolarHBondContact N-O 2.8Å; D45-D64 PolarHBondContact O-N 3.19Å
46Y91.9Very high89.2Confident111 Ų11190.8 Ų90.844%0.43545%0.451SS..EExtended strand (participates in β ladder)trans-125.1122.2-171172.7-106.2000111.7V48 R59 N61 F63Y46-V48 HydrophobicContact CE1-CG2 3.58Å; Y46-V48 HydrophobicContact CE2-CG2 4.25Å; Y46-V48 WeakPolarHBondContact OH-CG2 3.13Å; Y46-R59 PolarHBondContact OH-NH2 3.28Å; Y46-N61 HydrophobicContact CE2-CB 4.01Å; Y46-N61 PolarHBondContact OH-OD1 2.83Å; Y46-F63 AromaticContact CD2-CD1 3.91Å; Y46-F63 HydrophobicContact CD2-CD1 3.91Å; Y46-F63 AromaticContact CD2-CE1 3.59Å; Y46-F63 HydrophobicContact CD2-CE1 3.59Å; Y46-F63 HydrophobicContact CD2-CZ 4.02Å; Y46-F63 AromaticContact CE2-CE1 3.94Å; Y46-F63 HydrophobicContact CE2-CE1 3.94Å; Y46-F63 AromaticContact CE2-CZ 3.91Å; Y46-F63 HydrophobicContact CE2-CZ 3.91Å
47G90.1Very high89.9Confident16 Ų1691.1 Ų91.117%0.16544%0.441CS..EExtended strand (participates in β ladder)trans-119.2151.9176.500000112.4I62G47-I62 PolarHBondContact N-O 3.5Å; G47-I62 PolarHBondContact O-N 3.06Å
48V92.1Very high90.3Very high53 Ų5385.6 Ų85.632%0.32142%0.418SS..EExtended strand (participates in β ladder)trans-126.3125.4170.3-178.50000109.4Y46 R50 R59 V60Y46-V48 HydrophobicContact CE1-CG2 3.58Å; Y46-V48 HydrophobicContact CE2-CG2 4.25Å; Y46-V48 WeakPolarHBondContact OH-CG2 3.13Å; V48-R50 HydrophobicContact CG1-CG 4.39Å; V48-R59 HydrophobicContact CG1-CG 3.78Å; V48-V60 CarbonylContact C-O 3.49Å; V48-V60 WeakPolarHBondContact CA-O 3.44Å
49F90.6Very high90.9Very high41 Ų4184.6 Ų84.618%0.1841%0.414CS..EExtended strand (participates in β ladder)trans-115124.2172-179.9-107.1000109.6F29 T51 V60 I62F29-F49 HydrophobicContact CD1-CD1 4.32Å; F29-F49 HydrophobicContact CD1-CD2 4.16Å; F29-F49 HydrophobicContact CD1-CE2 4.46Å; F29-F49 HydrophobicContact CD1-CG 4.09Å; F29-F49 HydrophobicContact CE1-CB 4.21Å; F29-F49 AromaticContact CE1-CD1 3.32Å; F29-F49 HydrophobicContact CE1-CD1 3.32Å; F29-F49 AromaticContact CE1-CD2 3.82Å; F29-F49 HydrophobicContact CE1-CD2 3.82Å; F29-F49 AromaticContact CE1-CE1 3.4Å; F29-F49 HydrophobicContact CE1-CE1 3.4Å; F29-F49 VanDerWaalsContact CE1-CE1 3.4Å; F29-F49 AromaticContact CE1-CE2 3.94Å; F29-F49 HydrophobicContact CE1-CE2 3.94Å; F29-F49 AromaticContact CE1-CG 3.5Å; F29-F49 HydrophobicContact CE1-CG 3.5Å; F29-F49 AromaticContact CE1-CZ 3.74Å; F29-F49 HydrophobicContact CE1-CZ 3.74Å; F29-F49 HydrophobicContact CE2-CZ 4.41Å; F29-F49 AromaticContact CZ-CD1 3.83Å; F29-F49 HydrophobicContact CZ-CD1 3.83Å; F29-F49 HydrophobicContact CZ-CD2 4.47Å; F29-F49 AromaticContact CZ-CE1 3.38Å; F29-F49 HydrophobicContact CZ-CE1 3.38Å; F29-F49 HydrophobicContact CZ-CE2 4.15Å; F29-F49 HydrophobicContact CZ-CG 4.33Å; F29-F49 AromaticContact CZ-CZ 3.59Å; F29-F49 HydrophobicContact CZ-CZ 3.59Å; F49-T51 HydrophobicContact CD1-CG2 4.12Å; F49-T51 VanDerWaalsContact CE1-CB 3.42Å; F49-T51 HydrophobicContact CE1-CG2 3.76Å; F49-V60 HydrophobicContact CB-CB 4.33Å; F49-V60 HydrophobicContact CD1-CG2 4.45Å; F49-V60 PolarHBondContact N-O 2.82Å; F49-V60 WeakPolarHBondContact O-CB 3.25Å; F49-V60 PolarHBondContact O-N 3.19Å; F49-I62 HydrophobicContact CB-CD1 4.47Å
50R92Very high91.3Very high190 Ų19079.8 Ų79.872%0.71739%0.389SS*.EExtended strand (participates in β ladder)trans-103129.5175.2-64.1-175.9-175-176.82.3109.1V48 L58V48-R50 HydrophobicContact CG1-CG 4.39Å; R50-L58 WeakPolarHBondContact CA-O 3.34Å
51T91.8Very high91.7Very high55 Ų5577.5 Ų77.534%0.33737%0.374SS..EExtended strand (participates in β ladder)trans-145.8172.1178.8-169.40000110.5F49 V53 L58F49-T51 HydrophobicContact CD1-CG2 4.12Å; F49-T51 VanDerWaalsContact CE1-CB 3.42Å; F49-T51 HydrophobicContact CE1-CG2 3.76Å; T51-V53 HydrophobicContact CG2-CG2 4.4Å; T51-L58 HydrophobicContact CG2-CB 3.91Å; T51-L58 HydrophobicContact CG2-CD1 4.1Å; T51-L58 PolarHBondContact N-O 2.86Å; T51-L58 PolarHBondContact O-N 2.91Å
52K92.8Very high92.3Very high127 Ų12777 Ų7755%0.55237%0.37SS*.EExtended strand (participates in β ladder)trans-124.8125.9175.1-174171.5175.3174.30108.3N55 K56K52-N55 WeakPolarHBondContact CE-O 3.48Å; K52-N55 WeakPolarHBondContact CE-OD1 3.35Å; K52-K56 WeakPolarHBondContact CA-O 3.17Å
53V91Very high92.6Very high75 Ų7572 Ų7246%0.45534%0.343SS..EExtended strand (participates in β ladder)trans-128.3129.8176.3175.80000107.1T51 N55 K56 L58T51-V53 HydrophobicContact CG2-CG2 4.4Å; V53-N55 PolarHBondContact O-N 3.42Å; V53-N55 VanDerWaalsContact O-N 3.16Å; V53-K56 PolarHBondContact N-O 3.37Å; V53-K56 WeakPolarHBondContact O-CB 3.46Å; V53-K56 PolarHBondContact O-N 2.97Å; V53-L58 HydrophobicContact CB-CD1 3.57Å; V53-L58 HydrophobicContact CG2-CD1 3.45Å; V53-L58 VanDerWaalsContact CG2-CD1 3.45Å
54E91.9Very high93Very high170 Ų17072.1 Ų72.179%0.79434%0.343SS*.THydrogen-bonded Turntrans49.644.1179.8-62.2-179.4169.300113.6K56E54-K56 PolarHBondContact O-N 3.48Å; E54-K56 VanDerWaalsContact O-N 3.08Å
55N88.6Confident93.2Very high136 Ų13670.3 Ų70.373%0.72733%0.334SS*.THydrogen-bonded Turntrans63.72.8-175.2-69.1-39.7000117.6K52 V53K52-N55 WeakPolarHBondContact CE-O 3.48Å; K52-N55 WeakPolarHBondContact CE-OD1 3.35Å; V53-N55 PolarHBondContact O-N 3.42Å; V53-N55 VanDerWaalsContact O-N 3.16Å
56K91.1Very high93.3Very high123 Ų12367.2 Ų67.254%0.53532%0.317SS..EExtended strand (participates in β ladder)trans-95.6131.6175.1-64.6170.5178.7175.40110.6I8 K52 V53 E54I8-K56 HydrophobicContact CD1-CB 4.06Å; I8-K56 HydrophobicContact CD1-CD 3.85Å; I8-K56 HydrophobicContact CD1-CG 4.37Å; K52-K56 WeakPolarHBondContact CA-O 3.17Å; V53-K56 PolarHBondContact N-O 3.37Å; V53-K56 WeakPolarHBondContact O-CB 3.46Å; V53-K56 PolarHBondContact O-N 2.97Å; E54-K56 PolarHBondContact O-N 3.48Å; E54-K56 VanDerWaalsContact O-N 3.08Å
57E94.7Very high93.5Very high115 Ų11562.2 Ų62.254%0.53730%0.3SS..EExtended strand (participates in β ladder)trans-73.7131.5172.9-65.6-169.3171.800110.2P7 I8P7-E57 CarbonylContact C-O 3.58Å; P7-E57 WeakPolarHBondContact CA-O 3.07Å; P7-E57 HydrophobicContact CB-CB 4.02Å; P7-E57 HydrophobicContact CG-CB 4.23Å; I8-E57 PolarHBondContact N-O 3.06Å
58L94.9Very high93.7Very high33 Ų3363.2 Ų63.217%0.17330%0.301CS..EExtended strand (participates in β ladder)trans-117.8131.8178.7-72.4158.9000109.6I8 V10 R50 T51 V53 V60I8-L58 HydrophobicContact CB-CD2 3.82Å; I8-L58 HydrophobicContact CG2-CD2 3.85Å; I8-L58 CarbonylContact O-C 3.6Å; I8-L58 WeakPolarHBondContact O-CA 3.4Å; V10-L58 HydrophobicContact CG2-CD2 3.73Å; R50-L58 WeakPolarHBondContact CA-O 3.34Å; T51-L58 HydrophobicContact CG2-CB 3.91Å; T51-L58 HydrophobicContact CG2-CD1 4.1Å; T51-L58 PolarHBondContact N-O 2.86Å; T51-L58 PolarHBondContact O-N 2.91Å; V53-L58 HydrophobicContact CB-CD1 3.57Å; V53-L58 HydrophobicContact CG2-CD1 3.45Å; V53-L58 VanDerWaalsContact CG2-CD1 3.45Å; L58-V60 HydrophobicContact CB-CG2 4.49Å
59R95Very high93.8Very high83 Ų8364 Ų6431%0.31331%0.308SS..EExtended strand (participates in β ladder)trans-11098.8166.3-178.9-178.6167.8171.5-1.1108.2P7 I8 K9 V10 Y46 V48 N61P7-R59 HydrophobicContact CB-CB 4.18Å; I8-R59 PolarHBondContact O-N 2.87Å; K9-R59 WeakPolarHBondContact CA-O 3.44Å; V10-R59 PolarHBondContact N-O 3.18Å; Y46-R59 PolarHBondContact OH-NH2 3.28Å; V48-R59 HydrophobicContact CG1-CG 3.78Å; R59-N61 PolarHBondContact NE-OD1 3.25Å; R59-N61 VanDerWaalsContact NE-OD1 3.16Å; R59-N61 PolarHBondContact O-ND2 3.01Å
60V95.3Very high94Very high14 Ų1467 Ų679%0.08533%0.333CS..EExtended strand (participates in β ladder)trans-85.8115.7177.3-171.60000108.4V10 I12 V48 F49 L58 I62V10-V60 HydrophobicContact CB-CG2 4.47Å; I12-V60 HydrophobicContact CB-CG1 4.41Å; I12-V60 HydrophobicContact CD1-CG1 3.44Å; I12-V60 VanDerWaalsContact CD1-CG1 3.44Å; I12-V60 HydrophobicContact CG1-CG1 3.82Å; V48-V60 CarbonylContact C-O 3.49Å; V48-V60 WeakPolarHBondContact CA-O 3.44Å; F49-V60 HydrophobicContact CB-CB 4.33Å; F49-V60 HydrophobicContact CD1-CG2 4.45Å; F49-V60 PolarHBondContact N-O 2.82Å; F49-V60 WeakPolarHBondContact O-CB 3.25Å; F49-V60 PolarHBondContact O-N 3.19Å; L58-V60 HydrophobicContact CB-CG2 4.49Å; V60-I62 HydrophobicContact CG1-CD1 4.28Å; V60-I62 HydrophobicContact CG1-CG1 3.8Å
61N95.8Very high94.2Very high19 Ų1960.1 Ų60.110%0.10231%0.309CS..EExtended strand (participates in β ladder)trans-98.9114.7176-51.9-80.1000106.6V10 I12 Y46 R59 F63V10-N61 PolarHBondContact O-N 3.16Å; V10-N61 PolarHBondContact O-ND2 2.79Å; I12-N61 PolarHBondContact N-O 3.21Å; Y46-N61 HydrophobicContact CE2-CB 4.01Å; Y46-N61 PolarHBondContact OH-OD1 2.83Å; R59-N61 PolarHBondContact NE-OD1 3.25Å; R59-N61 VanDerWaalsContact NE-OD1 3.16Å; R59-N61 PolarHBondContact O-ND2 3.01Å; N61-F63 HydrophobicContact CB-CE2 4.21Å
62I96.4Very high94.3Very high5 Ų561 Ų613%0.02631%0.306CS..EExtended strand (participates in β ladder)trans-108.9122.4-174.1-51.5178.3000108.1I12 I26 G47 F49 V60I12-I62 HydrophobicContact CB-CG1 4.39Å; I12-I62 HydrophobicContact CG2-CG2 4.49Å; I12-I62 CarbonylContact O-C 3.56Å; I12-I62 VanDerWaalsContact O-CA 3.3Å; I12-I62 WeakPolarHBondContact O-CA 3.34Å; I26-I62 HydrophobicContact CD1-CG2 3.49Å; I26-I62 VanDerWaalsContact CD1-CG2 3.49Å; I26-I62 HydrophobicContact CG1-CG2 3.9Å; I26-I62 HydrophobicContact CG2-CG2 4.12Å; G47-I62 PolarHBondContact N-O 3.5Å; G47-I62 PolarHBondContact O-N 3.06Å; F49-I62 HydrophobicContact CB-CD1 4.47Å; V60-I62 HydrophobicContact CG1-CD1 4.28Å; V60-I62 HydrophobicContact CG1-CG1 3.8Å
63F96.6Very high94.3Very high37 Ų3760.8 Ų60.816%0.16231%0.311CS..EExtended strand (participates in β ladder)trans-103104.3174.4-60.8-87.5000108.3K11 I12 I13 S14 I44 Y46 N61 M65 F78K11-F63 HydrophobicContact CD-CD2 4.39Å; K11-F63 HydrophobicContact CD-CE2 4.03Å; K11-F63 HydrophobicContact CG-CD2 3.99Å; K11-F63 HydrophobicContact CG-CE2 3.82Å; I12-F63 PolarHBondContact O-N 3.46Å; I13-F63 CarbonylContact C-O 3.51Å; I13-F63 WeakPolarHBondContact CA-O 3.49Å; I13-F63 HydrophobicContact CG2-CB 4.22Å; I13-F63 HydrophobicContact CG2-CD2 4.49Å; S14-F63 PolarHBondContact N-O 2.98Å; I44-F63 HydrophobicContact CG2-CB 4.16Å; I44-F63 HydrophobicContact CG2-CD1 4.17Å; Y46-F63 AromaticContact CD2-CD1 3.91Å; Y46-F63 HydrophobicContact CD2-CD1 3.91Å; Y46-F63 AromaticContact CD2-CE1 3.59Å; Y46-F63 HydrophobicContact CD2-CE1 3.59Å; Y46-F63 HydrophobicContact CD2-CZ 4.02Å; Y46-F63 AromaticContact CE2-CE1 3.94Å; Y46-F63 HydrophobicContact CE2-CE1 3.94Å; Y46-F63 AromaticContact CE2-CZ 3.91Å; Y46-F63 HydrophobicContact CE2-CZ 3.91Å; N61-F63 HydrophobicContact CB-CE2 4.21Å; F63-M65 PolarHBondContact O-N 2.84Å; F63-F78 HydrophobicContact CB-CD1 4.22Å; F63-F78 AromaticContact CD1-CD1 3.38Å; F63-F78 HydrophobicContact CD1-CD1 3.38Å; F63-F78 AromaticContact CD1-CE1 3.39Å; F63-F78 HydrophobicContact CD1-CE1 3.39Å; F63-F78 AromaticContact CE1-CD1 3.79Å; F63-F78 HydrophobicContact CE1-CD1 3.79Å; F63-F78 AromaticContact CE1-CE1 3.57Å; F63-F78 HydrophobicContact CE1-CE1 3.57Å; F63-F78 AromaticContact CG-CD1 3.79Å; F63-F78 HydrophobicContact CG-CD1 3.79Å; F63-F78 HydrophobicContact CG-CE1 4.27Å
64D95.5Very high94.4Very high4 Ų460.9 Ų60.92%0.02131%0.308CS..EExtended strand (participates in β ladder)trans-78.6110.4174.9-177.841.2000109.3S14 K22 S23 I26 T41 I44 D45S14-D64 VanDerWaalsContact OG-CA 3.27Å; S14-D64 WeakPolarHBondContact OG-CA 3.3Å; S14-D64 PolarHBondContact OG-OD1 3.03Å; K22-D64 WeakPolarHBondContact CB-OD1 3.29Å; S23-D64 WeakPolarHBondContact CA-OD2 3.28Å; S23-D64 WeakPolarHBondContact CB-OD2 3.16Å; S23-D64 PolarHBondContact OG-OD2 2.87Å; I26-D64 HydrophobicContact CD1-CB 3.58Å; T41-D64 PolarHBondContact OG1-OD2 2.74Å; I44-D64 CarbonylContact C-O 3.53Å; I44-D64 WeakPolarHBondContact CA-O 3.38Å; D45-D64 HydrophobicContact CB-CB 4.1Å; D45-D64 PolarHBondContact N-O 2.8Å; D45-D64 PolarHBondContact O-N 3.19Å
65M95.9Very high94.6Very high1 Ų152.8 Ų52.81%0.00527%0.271CS..EExtended strand (participates in β ladder)trans-94.5143-175.5-47.3-158.9-75.300111.5I13 S14 M15 K22 I44 F63 G67 R75 F78 Y79I13-M65 HydrophobicContact CB-CE 4.01Å; I13-M65 HydrophobicContact CB-SD 4.29Å; I13-M65 HydrophobicContact CD1-CE 3.75Å; I13-M65 HydrophobicContact CG1-CE 4.04Å; S14-M65 VanDerWaalsContact O-CB 3.28Å; S14-M65 WeakPolarHBondContact O-CB 3.05Å; S14-M65 WeakPolarHBondContact O-CE 3.39Å; S14-M65 VanDerWaalsContact O-CG 3.29Å; S14-M65 WeakPolarHBondContact O-CG 3.13Å; S14-M65 PolarHBondContact OG-N 3.08Å; M15-M65 HydrophobicContact CB-CE 4.49Å; M15-M65 HydrophobicContact CG-CE 3.28Å; M15-M65 HydrophobicContact SD-CE 4.14Å; K22-M65 WeakPolarHBondContact CE-O 3.47Å; I44-M65 HydrophobicContact CD1-CB 3.66Å; I44-M65 HydrophobicContact CD1-CG 3.53Å; I44-M65 HydrophobicContact CD1-SD 4.07Å; F63-M65 PolarHBondContact O-N 2.84Å; M65-G67 PolarHBondContact O-N 3.09Å; M65-R75 HydrophobicContact CB-CG 4Å; M65-R75 HydrophobicContact SD-CB 4.09Å; M65-R75 HydrophobicContact SD-CG 4.04Å; M65-F78 HydrophobicContact SD-CB 4.21Å; M65-Y79 HydrophobicContact CE-CD1 4.47Å; M65-Y79 HydrophobicContact CE-CE1 3.66Å; M65-Y79 HydrophobicContact SD-CE1 4.5Å
66S96Very high94.7Very high3 Ų347.3 Ų47.32%0.02124%0.241CC..  trans-65.2134.8171.9-167.60000111.3T41 G43 N68 F71 R75T41-S66 WeakPolarHBondContact O-CB 3.49Å; T41-S66 PolarHBondContact O-OG 3.43Å; G43-S66 VanDerWaalsContact O-CB 3.27Å; G43-S66 WeakPolarHBondContact O-CB 3.3Å; G43-S66 PolarHBondContact O-N 3.16Å; S66-N68 PolarHBondContact O-N 2.99Å; S66-N68 PolarHBondContact OG-N 2.93Å; S66-F71 VanDerWaalsContact CB-CD2 3.4Å; S66-F71 VanDerWaalsContact OG-CD2 3.22Å; S66-F71 WeakPolarHBondContact OG-CD2 3.35Å; S66-R75 WeakPolarHBondContact O-CD 3.32Å; S66-R75 PolarHBondContact O-NH1 3.17Å
67G95.1Very high94.7Very high6 Ų648.6 Ų48.66%0.06225%0.249CC..  trans-75-10.1172.500000113.2G16 E18 M65G16-G67 VanDerWaalsContact O-CA 3.3Å; G16-G67 WeakPolarHBondContact O-CA 3.37Å; E18-G67 VanDerWaalsContact CG-C 3.42Å; M65-G67 PolarHBondContact O-N 3.09Å
68N95.1Very high94.7Very high38 Ų3845.5 Ų45.520%0.20323%0.234CC..  trans-70.4129.7-175-160.9-64.8000109.9E18 S66 S70 F71 R75E18-N68 VanDerWaalsContact CD-CA 3.47Å; E18-N68 VanDerWaalsContact CD-CB 3.41Å; E18-N68 VanDerWaalsContact CD-ND2 3.29Å; E18-N68 HydrophobicContact CG-CB 4.1Å; E18-N68 VanDerWaalsContact CG-N 3.29Å; E18-N68 VanDerWaalsContact OE1-CB 3.32Å; E18-N68 WeakPolarHBondContact OE1-CB 3.34Å; E18-N68 PolarHBondContact OE1-ND2 3.12Å; E18-N68 WeakPolarHBondContact OE2-CA 3.45Å; E18-N68 PolarHBondContact OE2-ND2 3.12Å; S66-N68 PolarHBondContact O-N 2.99Å; S66-N68 PolarHBondContact OG-N 2.93Å; N68-S70 PolarHBondContact O-N 2.76Å; N68-S70 VanDerWaalsContact O-N 3.12Å; N68-S70 VanDerWaalsContact OD1-CB 3.24Å; N68-S70 WeakPolarHBondContact OD1-CB 3.46Å; N68-S70 PolarHBondContact OD1-N 2.95Å; N68-S70 PolarHBondContact OD1-OG 2.79Å; N68-F71 HydrophobicContact CB-CD2 3.7Å; N68-F71 HydrophobicContact CB-CE2 4.13Å; N68-F71 PolarHBondContact O-N 3.5Å; N68-F71 VanDerWaalsContact O-N 3.11Å; N68-R75 PolarHBondContact O-NH1 3.24Å
69P93.5Very high94.6Very high70 Ų7044 Ų4446%0.45523%0.226SC..G310 helixtrans-56.2-28.8176.2-26.835.6000113.9F71 Y72P69-F71 PolarHBondContact O-N 2.91Å; P69-F71 VanDerWaalsContact O-N 3.14Å; P69-Y72 VanDerWaalsContact O-CB 3.3Å; P69-Y72 WeakPolarHBondContact O-CB 3.26Å; P69-Y72 PolarHBondContact O-N 2.87Å; P69-Y72 VanDerWaalsContact O-N 3.09Å
70S95.1Very high94.5Very high102 Ų10246 Ų4671%0.71324%0.237SC*.G310 helixtrans-65.8-14.1-179.9-43.80000114N68N68-S70 PolarHBondContact O-N 2.76Å; N68-S70 VanDerWaalsContact O-N 3.12Å; N68-S70 VanDerWaalsContact OD1-CB 3.24Å; N68-S70 WeakPolarHBondContact OD1-CB 3.46Å; N68-S70 PolarHBondContact OD1-N 2.95Å; N68-S70 PolarHBondContact OD1-OG 2.79Å
71F95.2Very high94.2Very high46 Ų4652.3 Ų52.320%0.20227%0.27CS..G310 helixtrans-101.814.5175.9-64.4-62.4000113.3I42 S66 N68 P69 D73 I74 R75I42-F71 HydrophobicContact CB-CZ 4.26Å; I42-F71 HydrophobicContact CG2-CE1 3.99Å; I42-F71 HydrophobicContact CG2-CZ 3.77Å; S66-F71 VanDerWaalsContact CB-CD2 3.4Å; S66-F71 VanDerWaalsContact OG-CD2 3.22Å; S66-F71 WeakPolarHBondContact OG-CD2 3.35Å; N68-F71 HydrophobicContact CB-CD2 3.7Å; N68-F71 HydrophobicContact CB-CE2 4.13Å; N68-F71 PolarHBondContact O-N 3.5Å; N68-F71 VanDerWaalsContact O-N 3.11Å; P69-F71 PolarHBondContact O-N 2.91Å; P69-F71 VanDerWaalsContact O-N 3.14Å; F71-D73 PolarHBondContact O-N 2.9Å; F71-I74 HydrophobicContact CD1-CD1 3.69Å; F71-I74 HydrophobicContact CD1-CG1 4.44Å; F71-I74 HydrophobicContact CE1-CD1 4.32Å; F71-I74 PolarHBondContact O-N 3.38Å; F71-I74 VanDerWaalsContact O-N 3.12Å; F71-R75 WeakPolarHBondContact O-CG 3.46Å; F71-R75 PolarHBondContact O-N 2.83Å
72Y94.4Very high94.1Very high73 Ų7352 Ų5229%0.28627%0.269SS..Hα-helixtrans-50.2-54.6178.1177.7-99.3000112.5P69 I74 R75 N76 E106 E110P69-Y72 VanDerWaalsContact O-CB 3.3Å; P69-Y72 WeakPolarHBondContact O-CB 3.26Å; P69-Y72 PolarHBondContact O-N 2.87Å; P69-Y72 VanDerWaalsContact O-N 3.09Å; Y72-I74 PolarHBondContact O-N 2.85Å; Y72-I74 VanDerWaalsContact O-N 3.12Å; Y72-R75 WeakPolarHBondContact O-CB 3.34Å; Y72-R75 PolarHBondContact O-N 2.86Å; Y72-N76 WeakPolarHBondContact CD1-ND2 3.45Å; Y72-N76 WeakPolarHBondContact CE1-ND2 3.11Å; Y72-N76 VanDerWaalsContact O-CG 3.32Å; Y72-N76 PolarHBondContact O-N 2.84Å; Y72-N76 PolarHBondContact O-OD1 3.02Å; Y72-N76 VanDerWaalsContact O-OD1 3.08Å; Y72-E106 HydrophobicContact CD2-CG 4.34Å; Y72-E106 HydrophobicContact CE2-CG 3.83Å; Y72-E110 VanDerWaalsContact CZ-OE1 3.31Å; Y72-E110 PolarHBondContact OH-OE1 3.3Å
73D93.7Very high94Very high123 Ų12355.7 Ų55.766%0.65829%0.289SS*.Hα-helixtrans-59-31.6-179-60.2-28.2000112.8F71F71-D73 PolarHBondContact O-N 2.9Å
74I93.7Very high93.9Very high77 Ų7754.4 Ų54.440%0.39529%0.286SS..Hα-helixtrans-72.9-41.3175.5-53.9-170.2000110.8I44 F71 Y72 N76 F78I44-I74 HydrophobicContact CG1-CG2 3.87Å; F71-I74 HydrophobicContact CD1-CD1 3.69Å; F71-I74 HydrophobicContact CD1-CG1 4.44Å; F71-I74 HydrophobicContact CE1-CD1 4.32Å; F71-I74 PolarHBondContact O-N 3.38Å; F71-I74 VanDerWaalsContact O-N 3.12Å; Y72-I74 PolarHBondContact O-N 2.85Å; Y72-I74 VanDerWaalsContact O-N 3.12Å; I74-N76 VanDerWaalsContact C-N 3.31Å; I74-N76 PolarHBondContact O-N 3.09Å; I74-F78 VanDerWaalsContact O-CD2 3.22Å; I74-F78 WeakPolarHBondContact O-CD2 3.24Å; I74-F78 WeakPolarHBondContact O-CE2 3.22Å
75R94.6Very high94Very high0 Ų054.4 Ų54.40%029%0.286CS..Hα-helixtrans-65-34.9179.4-69.8-162.2-62.8-78.2-4.8112.7I44 M65 S66 N68 F71 Y72 E77 F78 Y79 E106I44-R75 HydrophobicContact CD1-CG 4.2Å; M65-R75 HydrophobicContact CB-CG 4Å; M65-R75 HydrophobicContact SD-CB 4.09Å; M65-R75 HydrophobicContact SD-CG 4.04Å; S66-R75 WeakPolarHBondContact O-CD 3.32Å; S66-R75 PolarHBondContact O-NH1 3.17Å; N68-R75 PolarHBondContact O-NH1 3.24Å; F71-R75 WeakPolarHBondContact O-CG 3.46Å; F71-R75 PolarHBondContact O-N 2.83Å; Y72-R75 WeakPolarHBondContact O-CB 3.34Å; Y72-R75 PolarHBondContact O-N 2.86Å; R75-E77 PolarHBondContact O-N 3.27Å; R75-E77 VanDerWaalsContact O-N 3.15Å; R75-F78 PolarHBondContact O-N 2.82Å; R75-Y79 HydrophobicContact CB-CE2 4Å; R75-Y79 PolarHBondContact NE-OH 3.41Å; R75-E106 IonicContact CZ-OE1 3.54Å; R75-E106 VanDerWaalsContact CZ-OE1 3.27Å; R75-E106 IonicContact NE-OE1 3.27Å; R75-E106 PolarHBondContact NE-OE1 3.01Å; R75-E106 IonicContact NH2-OE1 3.74Å; R75-E106 PolarHBondContact NH2-OE1 3.19Å; R75-E106 IonicContact NH2-OE2 3.31Å
76N91.3Very high94Very high22 Ų2256.2 Ų56.212%0.11830%0.295CS..Hα-helixtrans-54-38.1-174.4-722000113Y72 I74 F78 Y79 E110Y72-N76 WeakPolarHBondContact CD1-ND2 3.45Å; Y72-N76 WeakPolarHBondContact CE1-ND2 3.11Å; Y72-N76 VanDerWaalsContact O-CG 3.32Å; Y72-N76 PolarHBondContact O-N 2.84Å; Y72-N76 PolarHBondContact O-OD1 3.02Å; Y72-N76 VanDerWaalsContact O-OD1 3.08Å; I74-N76 VanDerWaalsContact C-N 3.31Å; I74-N76 PolarHBondContact O-N 3.09Å; N76-F78 PolarHBondContact O-N 2.86Å; N76-F78 VanDerWaalsContact O-N 3.12Å; N76-Y79 PolarHBondContact O-N 2.88Å; N76-E110 PolarHBondContact ND2-OE1 2.98Å; N76-E110 PolarHBondContact ND2-OE2 3.11Å
77E91.4Very high94.1Very high149 Ų14956.3 Ų56.370%0.69630%0.296SS*.Hα-helixtrans-64.2-15.8177.5-62.2-57.4136.100114.1R75R75-E77 PolarHBondContact O-N 3.27Å; R75-E77 VanDerWaalsContact O-N 3.15Å
78F94.2Very high94.2Very high51 Ų5156 Ų5622%0.22429%0.293CS..Hα-helixtrans-104.5-8.1-174.5-65.9-94.6000114.2K11 I44 F63 M65 I74 R75 N76 T82K11-F78 WeakPolarHBondContact CE-O 3.27Å; K11-F78 PolarHBondContact NZ-O 3.09Å; I44-F78 HydrophobicContact CB-CE2 4.46Å; I44-F78 HydrophobicContact CB-CZ 4.41Å; I44-F78 HydrophobicContact CD1-CD2 4.12Å; I44-F78 HydrophobicContact CD1-CE2 4.41Å; I44-F78 HydrophobicContact CD1-CG 4.48Å; I44-F78 HydrophobicContact CG1-CD2 3.85Å; I44-F78 HydrophobicContact CG1-CE2 3.65Å; I44-F78 HydrophobicContact CG1-CG 4.45Å; I44-F78 HydrophobicContact CG1-CZ 4.07Å; I44-F78 HydrophobicContact CG2-CE1 4.22Å; I44-F78 HydrophobicContact CG2-CZ 4.27Å; F63-F78 HydrophobicContact CB-CD1 4.22Å; F63-F78 AromaticContact CD1-CD1 3.38Å; F63-F78 HydrophobicContact CD1-CD1 3.38Å; F63-F78 AromaticContact CD1-CE1 3.39Å; F63-F78 HydrophobicContact CD1-CE1 3.39Å; F63-F78 AromaticContact CE1-CD1 3.79Å; F63-F78 HydrophobicContact CE1-CD1 3.79Å; F63-F78 AromaticContact CE1-CE1 3.57Å; F63-F78 HydrophobicContact CE1-CE1 3.57Å; F63-F78 AromaticContact CG-CD1 3.79Å; F63-F78 HydrophobicContact CG-CD1 3.79Å; F63-F78 HydrophobicContact CG-CE1 4.27Å; M65-F78 HydrophobicContact SD-CB 4.21Å; I74-F78 VanDerWaalsContact O-CD2 3.22Å; I74-F78 WeakPolarHBondContact O-CD2 3.24Å; I74-F78 WeakPolarHBondContact O-CE2 3.22Å; R75-F78 PolarHBondContact O-N 2.82Å; N76-F78 PolarHBondContact O-N 2.86Å; N76-F78 VanDerWaalsContact O-N 3.12Å; F78-T82 PolarHBondContact O-OG1 2.86Å
79Y93.6Very high94.4Very high1 Ų155.7 Ų55.70%0.00429%0.289CS..Hα-helixtrans-70.2-39.2-179.8-70.8-62.9000113.5I13 M15 M65 R75 N76 T82 E106 L107 E110I13-Y79 HydrophobicContact CD1-CD1 3.66Å; I13-Y79 HydrophobicContact CD1-CE1 3.93Å; M15-Y79 HydrophobicContact CE-CE1 3.45Å; M15-Y79 VanDerWaalsContact CE-CE1 3.45Å; M15-Y79 HydrophobicContact CG-CE1 4.49Å; M15-Y79 HydrophobicContact SD-CD1 4.47Å; M15-Y79 HydrophobicContact SD-CE1 3.73Å; M65-Y79 HydrophobicContact CE-CD1 4.47Å; M65-Y79 HydrophobicContact CE-CE1 3.66Å; M65-Y79 HydrophobicContact SD-CE1 4.5Å; R75-Y79 HydrophobicContact CB-CE2 4Å; R75-Y79 PolarHBondContact NE-OH 3.41Å; N76-Y79 PolarHBondContact O-N 2.88Å; Y79-T82 VanDerWaalsContact O-CB 3.32Å; Y79-T82 WeakPolarHBondContact O-CB 3.33Å; Y79-T82 PolarHBondContact O-N 3.11Å; Y79-T82 PolarHBondContact O-OG1 3.14Å; Y79-E106 HydrophobicContact CE2-CG 4.06Å; Y79-E106 PolarHBondContact OH-OE1 2.8Å; Y79-L107 HydrophobicContact CD1-CB 4.4Å; Y79-L107 HydrophobicContact CD1-CD1 3.54Å; Y79-L107 HydrophobicContact CE1-CB 4.43Å; Y79-L107 HydrophobicContact CE1-CD1 4.21Å; Y79-L107 HydrophobicContact CG-CD1 4.42Å; Y79-E110 HydrophobicContact CD2-CB 3.28Å; Y79-E110 HydrophobicContact CD2-CG 3.75Å; Y79-E110 HydrophobicContact CE2-CB 4.06Å; Y79-E110 HydrophobicContact CE2-CG 4.03Å; Y79-E110 HydrophobicContact CG-CB 3.81Å
80K91.3Very high94.5Very high126 Ų12652.8 Ų52.855%0.54827%0.27SS..THydrogen-bonded Turntrans-58.1145.8-179.4-65.1179.4-178.5170.70112.5K11 T82K11-K80 PolarHBondContact NZ-O 2.95Å; K80-T82 PolarHBondContact O-N 3.12Å; K80-T82 VanDerWaalsContact O-N 3.09Å
81D90.2Very high94.6Very high146 Ų14649.5 Ų49.578%0.78125%0.246SC*.THydrogen-bonded Turntrans56.822177.5-51.1-47.4000115.1
82T93.8Very high94.6Very high12 Ų1249.9 Ų49.97%0.07425%0.252CS..  trans-71.9130.2176-65.30000109.9I13 F78 Y79 K80 G84 V85 P120I13-T82 HydrophobicContact CD1-CG2 3.91Å; I13-T82 HydrophobicContact CG1-CG2 3.85Å; I13-T82 HydrophobicContact CG2-CG2 4.09Å; F78-T82 PolarHBondContact O-OG1 2.86Å; Y79-T82 VanDerWaalsContact O-CB 3.32Å; Y79-T82 WeakPolarHBondContact O-CB 3.33Å; Y79-T82 PolarHBondContact O-N 3.11Å; Y79-T82 PolarHBondContact O-OG1 3.14Å; K80-T82 PolarHBondContact O-N 3.12Å; K80-T82 VanDerWaalsContact O-N 3.09Å; T82-G84 WeakPolarHBondContact CG2-O 3.2Å; T82-V85 HydrophobicContact CG2-CG2 3.94Å; T82-P120 HydrophobicContact CG2-CB 4.02Å
83N93.8Very high94.7Very high83 Ų8350 Ų5044%0.44426%0.257SS..  trans-91.2-30.8175.4-53.3125.8000112.1V10 K11 V121V10-N83 WeakPolarHBondContact CA-OD1 3.43Å; V10-N83 HydrophobicContact CG1-CB 3.95Å; K11-N83 PolarHBondContact N-OD1 3.49Å; K11-N83 WeakPolarHBondContact O-CB 3.3Å; K11-N83 PolarHBondContact O-N 2.99Å; N83-V121 PolarHBondContact O-N 3.31Å
84G95.1Very high94.7Very high10 Ų1053.3 Ų53.310%0.10326%0.261CS..EExtended strand (participates in β ladder)trans-152156.2178.300000114K11 I12 I13 T82 V121K11-G84 PolarHBondContact O-N 3.4Å; I12-G84 VanDerWaalsContact CA-O 3.25Å; I12-G84 WeakPolarHBondContact CA-O 3.35Å; I13-G84 PolarHBondContact N-O 2.53Å; I13-G84 VanDerWaalsContact N-O 3.09Å; T82-G84 WeakPolarHBondContact CG2-O 3.2Å; G84-V121 CarbonylContact C-O 3.55Å; G84-V121 WeakPolarHBondContact CA-O 2.93Å
85V96.3Very high94.9Very high3 Ų356.1 Ų56.12%0.01827%0.27CS..EExtended strand (participates in β ladder)trans-126.7129.4-177-179.80000109.5I13 M15 T82 L87 L107 P120 V121 I122 I123I13-V85 HydrophobicContact CD1-CG2 4.03Å; I13-V85 HydrophobicContact CG1-CB 4.38Å; I13-V85 HydrophobicContact CG1-CG1 4.25Å; I13-V85 HydrophobicContact CG1-CG2 3.86Å; I13-V85 WeakPolarHBondContact O-CA 3.39Å; M15-V85 HydrophobicContact CB-CG1 4.06Å; M15-V85 HydrophobicContact CG-CG1 3.84Å; M15-V85 HydrophobicContact SD-CG1 3.55Å; M15-V85 VanDerWaalsContact SD-CG1 3.55Å; M15-V85 HydrophobicContact SD-CG2 4.46Å; T82-V85 HydrophobicContact CG2-CG2 3.94Å; V85-L87 HydrophobicContact CG1-CB 4.29Å; V85-L107 HydrophobicContact CG2-CD1 4.29Å; V85-L107 HydrophobicContact CG2-CD2 3.83Å; V85-P120 HydrophobicContact CG2-CB 4.03Å; V85-P120 HydrophobicContact CG2-CG 4.11Å; V85-V121 PolarHBondContact N-O 3.44Å; V85-I122 HydrophobicContact CB-CG1 4.24Å; V85-I122 HydrophobicContact CB-CG2 4.49Å; V85-I122 HydrophobicContact CG2-CG1 4.44Å; V85-I123 PolarHBondContact O-N 2.69Å
86I97Very high95.1Very high39 Ų3956.4 Ų56.420%0.227%0.272CS..EExtended strand (participates in β ladder)trans-95.799166.9-58.6172.4000107.4I12 I13 S14 M15I12-I86 HydrophobicContact CG2-CD1 3.88Å; I12-I86 HydrophobicContact CG2-CG1 3.82Å; I13-I86 PolarHBondContact O-N 2.77Å; S14-I86 WeakPolarHBondContact CA-O 3.43Å; M15-I86 PolarHBondContact N-O 2.9Å
87L97.6Very high95.4Very high5 Ų560.6 Ų60.63%0.02629%0.289CS..EExtended strand (participates in β ladder)trans-95.3103.3-177.7-174.361.2000110M15 V85 L100 W103 V104 I122 I123 V124 C125M15-L87 HydrophobicContact CB-CD1 3.63Å; V85-L87 HydrophobicContact CG1-CB 4.29Å; L87-L100 HydrophobicContact CD1-CD2 3.82Å; L87-L100 HydrophobicContact CD2-CB 4.19Å; L87-L100 HydrophobicContact CD2-CD1 4.49Å; L87-L100 HydrophobicContact CD2-CD2 4.15Å; L87-L100 HydrophobicContact CD2-CG 4.5Å; L87-L100 HydrophobicContact CG-CD2 3.67Å; L87-L100 HydrophobicContact CG-CG 4.49Å; L87-W103 HydrophobicContact CD1-CB 3.72Å; L87-W103 HydrophobicContact CD1-CG 4.28Å; L87-V104 HydrophobicContact CD2-CG2 3.74Å; L87-I122 HydrophobicContact CB-CG2 4.02Å; L87-I122 HydrophobicContact CD2-CG2 4.14Å; L87-I123 PolarHBondContact N-O 2.87Å; L87-V124 HydrophobicContact CD2-CG2 4.38Å; L87-V124 CarbonylContact O-C 3.6Å; L87-V124 WeakPolarHBondContact O-CA 3.21Å; L87-C125 PolarHBondContact O-N 2.8Å
88T98Very high95.7Very high0 Ų058.2 Ų58.20%028%0.278CS..EExtended strand (participates in β ladder)trans-104.6136.5-168.8-49.10000111.9M15 G16 K22 L25 C125 N127M15-T88 PolarHBondContact O-N 2.78Å; G16-T88 WeakPolarHBondContact CA-O 3.37Å; K22-T88 HydrophobicContact CG-CG2 4.46Å; L25-T88 HydrophobicContact CD1-CG2 3.79Å; T88-C125 WeakPolarHBondContact CA-O 3.13Å; T88-C125 HydrophobicContact CG2-CB 4.38Å; T88-N127 HydrophobicContact CG2-CB 3.83Å
89F98.3Very high95.9Very high31 Ų3157.7 Ų57.714%0.13628%0.277CS..EExtended strand (participates in β ladder)trans-129.2161.7166.173.8-83000110.5V91 F97 L100 V124 C125 G126 N127F89-V91 HydrophobicContact CD2-CG1 4.46Å; F89-V91 HydrophobicContact CE2-CB 4.44Å; F89-V91 HydrophobicContact CE2-CG1 3.72Å; F89-V91 HydrophobicContact CZ-CG1 4.11Å; F89-F97 HydrophobicContact CB-CB 4.44Å; F89-F97 HydrophobicContact CD1-CD2 4.09Å; F89-F97 HydrophobicContact CD2-CB 3.68Å; F89-F97 HydrophobicContact CD2-CD2 4.05Å; F89-F97 HydrophobicContact CD2-CG 4.34Å; F89-F97 AromaticContact CE1-CD2 3.9Å; F89-F97 HydrophobicContact CE1-CD2 3.9Å; F89-F97 HydrophobicContact CE1-CE2 4.45Å; F89-F97 HydrophobicContact CE2-CB 4.06Å; F89-F97 AromaticContact CE2-CD2 3.86Å; F89-F97 HydrophobicContact CE2-CD2 3.86Å; F89-F97 HydrophobicContact CE2-CG 4.33Å; F89-F97 HydrophobicContact CG-CB 4.11Å; F89-F97 HydrophobicContact CG-CD2 4.15Å; F89-F97 AromaticContact CZ-CD2 3.78Å; F89-F97 HydrophobicContact CZ-CD2 3.78Å; F89-F97 HydrophobicContact CZ-CE2 4.4Å; F89-L100 HydrophobicContact CB-CD1 4.28Å; F89-L100 HydrophobicContact CB-CD2 4.06Å; F89-L100 HydrophobicContact CB-CG 4.31Å; F89-L100 HydrophobicContact CD1-CD1 3.78Å; F89-L100 HydrophobicContact CE1-CD1 4.47Å; F89-L100 HydrophobicContact CG-CD1 4.27Å; F89-V124 HydrophobicContact CD1-CG1 4.03Å; F89-V124 HydrophobicContact CE1-CG1 3.89Å; F89-C125 PolarHBondContact N-O 2.73Å; F89-G126 VanDerWaalsContact CZ-CA 3.48Å; F89-N127 WeakPolarHBondContact O-CB 3.4Å; F89-N127 PolarHBondContact O-N 2.87Å
90D96.9Very high96.1Very high10 Ų1058.2 Ų58.25%0.05328%0.281CS..EExtended strand (participates in β ladder)trans-94.5118174.8-177.4-13.9000109.3T20 T92 N93 T96 K128T20-D90 HydrophobicContact CG2-CB 4.42Å; D90-T92 PolarHBondContact O-N 2.82Å; D90-T92 VanDerWaalsContact O-N 3.14Å; D90-T92 WeakPolarHBondContact OD1-CA 3.27Å; D90-T92 WeakPolarHBondContact OD1-CB 3.42Å; D90-T92 PolarHBondContact OD1-N 2.67Å; D90-T92 PolarHBondContact OD1-OG1 3.28Å; D90-T92 PolarHBondContact OD2-OG1 2.58Å; D90-N93 HydrophobicContact CB-CB 4.23Å; D90-N93 CarbonylContact O-C 3.44Å; D90-N93 PolarHBondContact O-N 2.97Å; D90-N93 VanDerWaalsContact O-O 3.12Å; D90-T96 HydrophobicContact CB-CG2 4.4Å; D90-T96 PolarHBondContact N-OG1 3.35Å; D90-T96 PolarHBondContact O-OG1 2.89Å; D90-K128 VanDerWaalsContact OD2-CD 3.32Å; D90-K128 WeakPolarHBondContact OD2-CD 3.35Å; D90-K128 WeakPolarHBondContact OD2-CE 3.47Å; D90-K128 IonicContact OD2-NZ 3.67Å; D90-K128 PolarHBondContact OD2-NZ 3.11Å
91V96.5Very high96.3Very high33 Ų3357.4 Ų57.420%0.228%0.281CS..THydrogen-bonded Turntrans-64.4-19.2-179.7-61.40000113F89 N93 N127 V129 Y132F89-V91 HydrophobicContact CD2-CG1 4.46Å; F89-V91 HydrophobicContact CE2-CB 4.44Å; F89-V91 HydrophobicContact CE2-CG1 3.72Å; F89-V91 HydrophobicContact CZ-CG1 4.11Å; V91-N93 VanDerWaalsContact C-N 3.33Å; V91-N127 WeakPolarHBondContact CG2-O 3.04Å; V91-N127 PolarHBondContact N-O 2.67Å; V91-V129 HydrophobicContact CG1-CG1 4.27Å; V91-V129 HydrophobicContact CG2-CG1 4.1Å; V91-Y132 HydrophobicContact CB-CD2 4.29Å; V91-Y132 HydrophobicContact CG2-CD2 4.19Å; V91-Y132 HydrophobicContact CG2-CG 4.04Å; V91-Y132 WeakPolarHBondContact O-CD2 3.4Å; V91-Y132 WeakPolarHBondContact O-CE2 3.19Å
92T95.2Very high96.5Very high53 Ų5355.5 Ų55.533%0.32526%0.263SS..THydrogen-bonded Turntrans-83-9.2175.174.80000113.1D90 L131 I135D90-T92 PolarHBondContact O-N 2.82Å; D90-T92 VanDerWaalsContact O-N 3.14Å; D90-T92 WeakPolarHBondContact OD1-CA 3.27Å; D90-T92 WeakPolarHBondContact OD1-CB 3.42Å; D90-T92 PolarHBondContact OD1-N 2.67Å; D90-T92 PolarHBondContact OD1-OG1 3.28Å; D90-T92 PolarHBondContact OD2-OG1 2.58Å; T92-L131 HydrophobicContact CG2-CB 3.78Å; T92-I135 HydrophobicContact CG2-CD1 3.85Å
93N95.2Very high96.7Very high75 Ų7555 Ų5540%0.40126%0.26SS..  trans-132.894.3-179.1-175.1-10.8000111.4D90 V91 K95 T96D90-N93 HydrophobicContact CB-CB 4.23Å; D90-N93 CarbonylContact O-C 3.44Å; D90-N93 PolarHBondContact O-N 2.97Å; D90-N93 VanDerWaalsContact O-O 3.12Å; V91-N93 VanDerWaalsContact C-N 3.33Å; N93-K95 PolarHBondContact O-N 2.94Å; N93-K95 VanDerWaalsContact O-N 3.11Å; N93-K95 WeakPolarHBondContact OD1-CB 3.39Å; N93-K95 PolarHBondContact OD1-N 3.41Å; N93-T96 HydrophobicContact CB-CG2 4.03Å; N93-T96 WeakPolarHBondContact O-CB 3.45Å; N93-T96 PolarHBondContact O-N 2.82Å; N93-T96 PolarHBondContact O-OG1 3.04Å
94R95.7Very high96.7Very high194 Ų19453 Ų5373%0.73225%0.251SS*.Hα-helixtrans-52.4-33.8-179.3-178.5174.8176.4146.75.9114.2T96 F97 E98R94-T96 PolarHBondContact O-N 2.73Å; R94-F97 WeakPolarHBondContact O-CB 3.39Å; R94-F97 PolarHBondContact O-N 3.01Å; R94-E98 HydrophobicContact CG-CG 4.35Å; R94-E98 WeakPolarHBondContact CG-OE1 3.4Å; R94-E98 IonicContact CZ-OE1 2.89Å; R94-E98 IonicContact NE-OE1 3.91Å; R94-E98 PolarHBondContact NE-OE1 2.79Å; R94-E98 IonicContact NH2-OE1 3.25Å; R94-E98 PolarHBondContact O-N 2.97Å
95K97.6Very high96.6Very high135 Ų13561.2 Ų61.259%0.58728%0.278SS*.Hα-helixtrans-58.1-36.1178-176.3177.9177.6-179.80111.7N93 F97 E98 N99N93-K95 PolarHBondContact O-N 2.94Å; N93-K95 VanDerWaalsContact O-N 3.11Å; N93-K95 WeakPolarHBondContact OD1-CB 3.39Å; N93-K95 PolarHBondContact OD1-N 3.41Å; K95-F97 VanDerWaalsContact C-N 3.28Å; K95-F97 PolarHBondContact O-N 3.31Å; K95-E98 PolarHBondContact O-N 3.42Å; K95-N99 WeakPolarHBondContact O-CB 3.49Å; K95-N99 VanDerWaalsContact O-CG 3.25Å; K95-N99 PolarHBondContact O-N 2.8Å; K95-N99 PolarHBondContact O-ND2 2.91Å
96T98.1Very high96.5Very high6 Ų661.8 Ų61.84%0.03728%0.281CS..Hα-helixtrans-68.4-29178.569.30000112.5D17 T20 D90 N93 R94D17-T96 HydrophobicContact CB-CG2 4.05Å; T20-T96 HydrophobicContact CG2-CG2 3.91Å; D90-T96 HydrophobicContact CB-CG2 4.4Å; D90-T96 PolarHBondContact N-OG1 3.35Å; D90-T96 PolarHBondContact O-OG1 2.89Å; N93-T96 HydrophobicContact CB-CG2 4.03Å; N93-T96 WeakPolarHBondContact O-CB 3.45Å; N93-T96 PolarHBondContact O-N 2.82Å; N93-T96 PolarHBondContact O-OG1 3.04Å; R94-T96 PolarHBondContact O-N 2.73Å
97F98.1Very high96.3Very high110 Ų11060 Ų6048%0.48227%0.272SS..Hα-helixtrans-73-44.9171.9175.8-100.4000111.4F89 R94 K95 N99 L100F89-F97 HydrophobicContact CB-CB 4.44Å; F89-F97 HydrophobicContact CD1-CD2 4.09Å; F89-F97 HydrophobicContact CD2-CB 3.68Å; F89-F97 HydrophobicContact CD2-CD2 4.05Å; F89-F97 HydrophobicContact CD2-CG 4.34Å; F89-F97 AromaticContact CE1-CD2 3.9Å; F89-F97 HydrophobicContact CE1-CD2 3.9Å; F89-F97 HydrophobicContact CE1-CE2 4.45Å; F89-F97 HydrophobicContact CE2-CB 4.06Å; F89-F97 AromaticContact CE2-CD2 3.86Å; F89-F97 HydrophobicContact CE2-CD2 3.86Å; F89-F97 HydrophobicContact CE2-CG 4.33Å; F89-F97 HydrophobicContact CG-CB 4.11Å; F89-F97 HydrophobicContact CG-CD2 4.15Å; F89-F97 AromaticContact CZ-CD2 3.78Å; F89-F97 HydrophobicContact CZ-CD2 3.78Å; F89-F97 HydrophobicContact CZ-CE2 4.4Å; R94-F97 WeakPolarHBondContact O-CB 3.39Å; R94-F97 PolarHBondContact O-N 3.01Å; K95-F97 VanDerWaalsContact C-N 3.28Å; K95-F97 PolarHBondContact O-N 3.31Å; F97-N99 VanDerWaalsContact C-N 3.25Å; F97-N99 PolarHBondContact O-N 3.33Å; F97-L100 HydrophobicContact CD2-CD1 3.9Å; F97-L100 HydrophobicContact CE2-CD1 4.29Å; F97-L100 VanDerWaalsContact O-CB 3.26Å; F97-L100 WeakPolarHBondContact O-CB 3.22Å; F97-L100 WeakPolarHBondContact O-CG 3.36Å; F97-L100 PolarHBondContact O-N 2.94Å; F97-L100 VanDerWaalsContact O-N 3.09Å
98E98Very high96Very high100 Ų10063.6 Ų63.647%0.46729%0.288SS..Hα-helixtrans-62.1-35.9178.3-68.8170.1175.300111.6R94 K95 L100R94-E98 HydrophobicContact CG-CG 4.35Å; R94-E98 WeakPolarHBondContact CG-OE1 3.4Å; R94-E98 IonicContact CZ-OE1 2.89Å; R94-E98 IonicContact NE-OE1 3.91Å; R94-E98 PolarHBondContact NE-OE1 2.79Å; R94-E98 IonicContact NH2-OE1 3.25Å; R94-E98 PolarHBondContact O-N 2.97Å; K95-E98 PolarHBondContact O-N 3.42Å; E98-L100 PolarHBondContact O-N 3.29Å
99N98Very high95.7Very high39 Ų3971 Ų7121%0.20932%0.321CS..THydrogen-bonded Turntrans-69.5-12.2176.5-75.5-19000114.2D17 K95 F97 I101 R102 W103D17-N99 PolarHBondContact OD2-ND2 2.98Å; K95-N99 WeakPolarHBondContact O-CB 3.49Å; K95-N99 VanDerWaalsContact O-CG 3.25Å; K95-N99 PolarHBondContact O-N 2.8Å; K95-N99 PolarHBondContact O-ND2 2.91Å; F97-N99 VanDerWaalsContact C-N 3.25Å; F97-N99 PolarHBondContact O-N 3.33Å; N99-I101 PolarHBondContact O-N 2.99Å; N99-R102 WeakPolarHBondContact O-CB 3.32Å; N99-R102 PolarHBondContact O-N 3.25Å; N99-W103 PolarHBondContact O-N 2.71Å
100L97.1Very high95.3Very high13 Ų1371.3 Ų71.37%0.06832%0.322CS..Hα-helixtrans-57.8-34.1178.3-66.1-172.7000112.6L87 F89 F97 E98 R102 W103 V104 V124L87-L100 HydrophobicContact CD1-CD2 3.82Å; L87-L100 HydrophobicContact CD2-CB 4.19Å; L87-L100 HydrophobicContact CD2-CD1 4.49Å; L87-L100 HydrophobicContact CD2-CD2 4.15Å; L87-L100 HydrophobicContact CD2-CG 4.5Å; L87-L100 HydrophobicContact CG-CD2 3.67Å; L87-L100 HydrophobicContact CG-CG 4.49Å; F89-L100 HydrophobicContact CB-CD1 4.28Å; F89-L100 HydrophobicContact CB-CD2 4.06Å; F89-L100 HydrophobicContact CB-CG 4.31Å; F89-L100 HydrophobicContact CD1-CD1 3.78Å; F89-L100 HydrophobicContact CE1-CD1 4.47Å; F89-L100 HydrophobicContact CG-CD1 4.27Å; F97-L100 HydrophobicContact CD2-CD1 3.9Å; F97-L100 HydrophobicContact CE2-CD1 4.29Å; F97-L100 VanDerWaalsContact O-CB 3.26Å; F97-L100 WeakPolarHBondContact O-CB 3.22Å; F97-L100 WeakPolarHBondContact O-CG 3.36Å; F97-L100 PolarHBondContact O-N 2.94Å; F97-L100 VanDerWaalsContact O-N 3.09Å; E98-L100 PolarHBondContact O-N 3.29Å; L100-R102 VanDerWaalsContact C-N 3.29Å; L100-R102 PolarHBondContact O-N 2.84Å; L100-W103 WeakPolarHBondContact O-CB 3.31Å; L100-W103 PolarHBondContact O-N 3.41Å; L100-W103 VanDerWaalsContact O-N 3.17Å; L100-V104 WeakPolarHBondContact O-CG2 3.36Å; L100-V104 PolarHBondContact O-N 3.34Å; L100-V124 HydrophobicContact CD1-CG1 3.89Å
101I95.5Very high94.9Very high108 Ų10871.9 Ų71.955%0.55433%0.327SS*.Hα-helixtrans-61.8-39.9177.3-62.4170.2000110.9N99 W103 V104 R105N99-I101 PolarHBondContact O-N 2.99Å; I101-W103 VanDerWaalsContact C-N 3.35Å; I101-V104 PolarHBondContact O-N 3.14Å; I101-R105 WeakPolarHBondContact O-CG 3.36Å; I101-R105 PolarHBondContact O-N 3.4Å
102R95.8Very high94Very high107 Ų10772.4 Ų72.440%0.40434%0.339SS..Hα-helixtrans-62.2-44.9175.3174-170.6163.3-168.3-2.8110.6N99 L100 V104 R105 E106N99-R102 WeakPolarHBondContact O-CB 3.32Å; N99-R102 PolarHBondContact O-N 3.25Å; L100-R102 VanDerWaalsContact C-N 3.29Å; L100-R102 PolarHBondContact O-N 2.84Å; R102-V104 PolarHBondContact O-N 3.41Å; R102-R105 PolarHBondContact O-N 3.47Å; R102-E106 PolarHBondContact O-N 2.86Å
103W96.4Very high92.6Very high1 Ų171.5 Ų71.50%0.00433%0.331CS..Hα-helixtrans-62-41.9179-74.5108.1000112.6M15 G16 D17 L87 N99 L100 I101 R105 E106 L107M15-W103 HydrophobicContact CB-CE3 4.3Å; M15-W103 HydrophobicContact CE-CB 4.07Å; M15-W103 HydrophobicContact CE-CD2 4.47Å; M15-W103 HydrophobicContact CE-CE3 3.64Å; M15-W103 HydrophobicContact CE-CZ3 4.47Å; M15-W103 WeakPolarHBondContact CE-O 3.26Å; G16-W103 WeakPolarHBondContact O-CZ2 3.29Å; D17-W103 PolarHBondContact OD1-NE1 2.88Å; L87-W103 HydrophobicContact CD1-CB 3.72Å; L87-W103 HydrophobicContact CD1-CG 4.28Å; N99-W103 PolarHBondContact O-N 2.71Å; L100-W103 WeakPolarHBondContact O-CB 3.31Å; L100-W103 PolarHBondContact O-N 3.41Å; L100-W103 VanDerWaalsContact O-N 3.17Å; I101-W103 VanDerWaalsContact C-N 3.35Å; W103-R105 VanDerWaalsContact C-N 3.35Å; W103-E106 PolarHBondContact O-N 3.15Å; W103-L107 PolarHBondContact O-N 3.22Å
104V94.2Very high90.8Very high42 Ų4272.5 Ų72.526%0.25535%0.35SS..Hα-helixtrans-64.9-39.2175.4174.30000111.6L87 L100 I101 R102 L107 H108L87-V104 HydrophobicContact CD2-CG2 3.74Å; L100-V104 WeakPolarHBondContact O-CG2 3.36Å; L100-V104 PolarHBondContact O-N 3.34Å; I101-V104 PolarHBondContact O-N 3.14Å; R102-V104 PolarHBondContact O-N 3.41Å; V104-L107 WeakPolarHBondContact O-CB 3.4Å; V104-L107 PolarHBondContact O-N 3.16Å; V104-H108 PolarHBondContact O-N 2.81Å
105R93Very high88.8Confident181 Ų18170.6 Ų70.668%0.68335%0.354SS*.Hα-helixtrans-64.4-43.2174.7-72.5174.7179.8173.70.6112.3I101 R102 W103 H108 F109I101-R105 WeakPolarHBondContact O-CG 3.36Å; I101-R105 PolarHBondContact O-N 3.4Å; R102-R105 PolarHBondContact O-N 3.47Å; W103-R105 VanDerWaalsContact C-N 3.35Å; R105-H108 PolarHBondContact O-N 2.83Å; R105-F109 VanDerWaalsContact O-CB 3.26Å; R105-F109 WeakPolarHBondContact O-CB 3.46Å; R105-F109 PolarHBondContact O-N 3Å
106E94Very high86.7Confident15 Ų1566.7 Ų66.77%0.0734%0.344CS..Hα-helixtrans-58.6-47.2175.1-177.7166.7140.300110.6Y72 R75 Y79 R102 W103 H108 F109 E110Y72-E106 HydrophobicContact CD2-CG 4.34Å; Y72-E106 HydrophobicContact CE2-CG 3.83Å; R75-E106 IonicContact CZ-OE1 3.54Å; R75-E106 VanDerWaalsContact CZ-OE1 3.27Å; R75-E106 IonicContact NE-OE1 3.27Å; R75-E106 PolarHBondContact NE-OE1 3.01Å; R75-E106 IonicContact NH2-OE1 3.74Å; R75-E106 PolarHBondContact NH2-OE1 3.19Å; R75-E106 IonicContact NH2-OE2 3.31Å; Y79-E106 HydrophobicContact CE2-CG 4.06Å; Y79-E106 PolarHBondContact OH-OE1 2.8Å; R102-E106 PolarHBondContact O-N 2.86Å; W103-E106 PolarHBondContact O-N 3.15Å; E106-H108 PolarHBondContact O-N 3.45Å; E106-F109 PolarHBondContact O-N 2.96Å; E106-E110 WeakPolarHBondContact O-CB 3.44Å; E106-E110 WeakPolarHBondContact O-CG 3.46Å; E106-E110 PolarHBondContact O-N 3.14Å
107L93.7Very high84.7Confident2 Ų273.9 Ų73.91%0.0139%0.387CS..Hα-helixtrans-54.5-54.7174.9173.364.7000112.3I13 M15 Y79 V85 W103 V104 F109 E110 S111 P120 I122I13-L107 HydrophobicContact CD1-CD1 4.11Å; M15-L107 HydrophobicContact CE-CB 3.92Å; M15-L107 HydrophobicContact SD-CB 4.1Å; M15-L107 HydrophobicContact SD-CD1 4.32Å; M15-L107 HydrophobicContact SD-CD2 4.42Å; Y79-L107 HydrophobicContact CD1-CB 4.4Å; Y79-L107 HydrophobicContact CD1-CD1 3.54Å; Y79-L107 HydrophobicContact CE1-CB 4.43Å; Y79-L107 HydrophobicContact CE1-CD1 4.21Å; Y79-L107 HydrophobicContact CG-CD1 4.42Å; V85-L107 HydrophobicContact CG2-CD1 4.29Å; V85-L107 HydrophobicContact CG2-CD2 3.83Å; W103-L107 PolarHBondContact O-N 3.22Å; V104-L107 WeakPolarHBondContact O-CB 3.4Å; V104-L107 PolarHBondContact O-N 3.16Å; L107-F109 VanDerWaalsContact C-N 3.35Å; L107-F109 PolarHBondContact O-N 3.42Å; L107-E110 PolarHBondContact O-N 2.93Å; L107-S111 WeakPolarHBondContact O-CB 3.46Å; L107-S111 PolarHBondContact O-N 3.24Å; L107-S111 PolarHBondContact O-OG 2.69Å; L107-P120 HydrophobicContact CD1-CG 4.31Å; L107-P120 HydrophobicContact CD2-CG 3.92Å; L107-P120 HydrophobicContact CG-CG 4.45Å; L107-I122 HydrophobicContact CD2-CD1 3.91Å; L107-I122 HydrophobicContact CD2-CG1 4.37Å
108H90.6Very high83.1Confident80 Ų8073 Ų7337%0.3740%0.395SS..Hα-helixtrans-68.7-33.7-175.3-68.1-23.7000113.2V104 R105 E106 S111 E113V104-H108 PolarHBondContact O-N 2.81Å; R105-H108 PolarHBondContact O-N 2.83Å; E106-H108 PolarHBondContact O-N 3.45Å; H108-S111 PolarHBondContact O-OG 2.93Å; H108-E113 IonicContact CE1-OE2 2.76Å; H108-E113 IonicContact ND1-OE1 3.81Å; H108-E113 IonicContact ND1-OE2 2.91Å; H108-E113 PolarHBondContact ND1-OE2 3.14Å
109F91Very high82.3Confident156 Ų15672 Ų7268%0.68440%0.399SS*.Hα-helixtrans-66.9-46.3177.1-177.7-99.6000111R105 E106 L107R105-F109 VanDerWaalsContact O-CB 3.26Å; R105-F109 WeakPolarHBondContact O-CB 3.46Å; R105-F109 PolarHBondContact O-N 3Å; E106-F109 PolarHBondContact O-N 2.96Å; L107-F109 VanDerWaalsContact C-N 3.35Å; L107-F109 PolarHBondContact O-N 3.42Å
110E91.8Very high82Confident37 Ų3770.8 Ų70.817%0.17339%0.393CS..Hα-helixtrans-83.8-24.3-175.4-62.9-64.2159.800113.9Y72 N76 Y79 E106 L107 G112Y72-E110 VanDerWaalsContact CZ-OE1 3.31Å; Y72-E110 PolarHBondContact OH-OE1 3.3Å; N76-E110 PolarHBondContact ND2-OE1 2.98Å; N76-E110 PolarHBondContact ND2-OE2 3.11Å; Y79-E110 HydrophobicContact CD2-CB 3.28Å; Y79-E110 HydrophobicContact CD2-CG 3.75Å; Y79-E110 HydrophobicContact CE2-CB 4.06Å; Y79-E110 HydrophobicContact CE2-CG 4.03Å; Y79-E110 HydrophobicContact CG-CB 3.81Å; E106-E110 WeakPolarHBondContact O-CB 3.44Å; E106-E110 WeakPolarHBondContact O-CG 3.46Å; E106-E110 PolarHBondContact O-N 3.14Å; L107-E110 PolarHBondContact O-N 2.93Å; E110-G112 PolarHBondContact O-N 3.21Å
111S86.9Confident81.8Confident22 Ų2275 Ų7515%0.15442%0.419CS..THydrogen-bonded Turntrans-72.4-13.7175.9660000113.2L107 H108 E113L107-S111 WeakPolarHBondContact O-CB 3.46Å; L107-S111 PolarHBondContact O-N 3.24Å; L107-S111 PolarHBondContact O-OG 2.69Å; H108-S111 PolarHBondContact O-OG 2.93Å; S111-E113 WeakPolarHBondContact CB-OE1 3.43Å; S111-E113 PolarHBondContact O-N 2.96Å; S111-E113 WeakPolarHBondContact OG-CB 3.15Å; S111-E113 VanDerWaalsContact OG-CD 3.23Å; S111-E113 WeakPolarHBondContact OG-CG 3.24Å; S111-E113 PolarHBondContact OG-OE1 3.23Å
112G78.8Confident81.8Confident44 Ų4472.7 Ų72.745%0.45441%0.408SS..THydrogen-bonded Turntrans67.424.7-175.100000112.5E110 A114 D115E110-G112 PolarHBondContact O-N 3.21Å; G112-A114 PolarHBondContact O-N 2.89Å; G112-D115 PolarHBondContact O-N 2.97Å
113E65.1Low81.8Confident35 Ų3572.5 Ų72.516%0.16441%0.413CS..THydrogen-bonded Turntrans-642.5-172-102.5171.1-108.900115.3H108 S111 D115 S116 S119 P120H108-E113 IonicContact CE1-OE2 2.76Å; H108-E113 IonicContact ND1-OE1 3.81Å; H108-E113 IonicContact ND1-OE2 2.91Å; H108-E113 PolarHBondContact ND1-OE2 3.14Å; S111-E113 WeakPolarHBondContact CB-OE1 3.43Å; S111-E113 PolarHBondContact O-N 2.96Å; S111-E113 WeakPolarHBondContact OG-CB 3.15Å; S111-E113 VanDerWaalsContact OG-CD 3.23Å; S111-E113 WeakPolarHBondContact OG-CG 3.24Å; S111-E113 PolarHBondContact OG-OE1 3.23Å; E113-D115 PolarHBondContact O-N 2.83Å; E113-S116 WeakPolarHBondContact CA-OG 3.19Å; E113-S116 WeakPolarHBondContact CG-OG 3.2Å; E113-S119 WeakPolarHBondContact OE2-CB 3.46Å; E113-S119 PolarHBondContact OE2-OG 2.93Å; E113-P120 WeakPolarHBondContact OE1-CD 3.48Å
114A57.1Low81.8Confident95 Ų9576.3 Ų76.379%0.78544%0.436SS*.THydrogen-bonded Turntrans-57.5-28.3166.300000112.3G112G112-A114 PolarHBondContact O-N 2.89Å
115D53.5Low81.9Confident155 Ų15576 Ų7683%0.82944%0.436SS*.SBendtrans-127.13.1-172.8-65.7-45.3000115.1G112 E113G112-D115 PolarHBondContact O-N 2.97Å; E113-D115 PolarHBondContact O-N 2.83Å
116S54.8Low82.1Confident53 Ų5369 Ų6937%0.37142%0.42SS..  trans-94.6132.8-174.367.80000113.6E113 S118E113-S116 WeakPolarHBondContact CA-OG 3.19Å; E113-S116 WeakPolarHBondContact CG-OG 3.2Å; S116-S118 PolarHBondContact O-N 3.4Å; S116-S118 VanDerWaalsContact O-N 3.16Å
117V54.5Low82.1Confident156 Ų15670 Ų7095%0.94543%0.426SS*.SBendtrans-69.2-9.2-174.9-1790000114
118S65.6Low82Confident92 Ų9272.6 Ų72.664%0.64344%0.437SS*.  trans-147.2107.8-178.961.40000112.4S116S116-S118 PolarHBondContact O-N 3.4Å; S116-S118 VanDerWaalsContact O-N 3.16Å
119S82Confident81.9Confident79 Ų7972.6 Ų72.655%0.55244%0.443SS*.PPolyproline II helixtrans-69.3144.9167.3-64.40000111E113E113-S119 WeakPolarHBondContact OE2-CB 3.46Å; E113-S119 PolarHBondContact OE2-OG 2.93Å
120P90.9Very high81.3Confident13 Ų1372.8 Ų72.88%0.08445%0.447CS..PPolyproline II helixtrans-64.5147.917727.6-34.7000111.5T82 V85 L107 E113 I122T82-P120 HydrophobicContact CG2-CB 4.02Å; V85-P120 HydrophobicContact CG2-CB 4.03Å; V85-P120 HydrophobicContact CG2-CG 4.11Å; L107-P120 HydrophobicContact CD1-CG 4.31Å; L107-P120 HydrophobicContact CD2-CG 3.92Å; L107-P120 HydrophobicContact CG-CG 4.45Å; E113-P120 WeakPolarHBondContact OE1-CD 3.48Å; P120-I122 PolarHBondContact O-N 3.02Å
121V92.8Very high79.8Confident101 Ų10175.5 Ų75.561%0.61246%0.462SS*.EExtended strand (participates in β ladder)trans-72.8118.7171.2177.50000109.3N83 G84 V85N83-V121 PolarHBondContact O-N 3.31Å; G84-V121 CarbonylContact C-O 3.55Å; G84-V121 WeakPolarHBondContact CA-O 2.93Å; V85-V121 PolarHBondContact N-O 3.44Å
122I95Very high78.5Confident61 Ų6179.4 Ų79.431%0.31348%0.475SS..EExtended strand (participates in β ladder)trans-96.8123.1179.7-55.2177.7000110V85 L87 L107 P120 V124V85-I122 HydrophobicContact CB-CG1 4.24Å; V85-I122 HydrophobicContact CB-CG2 4.49Å; V85-I122 HydrophobicContact CG2-CG1 4.44Å; L87-I122 HydrophobicContact CB-CG2 4.02Å; L87-I122 HydrophobicContact CD2-CG2 4.14Å; L107-I122 HydrophobicContact CD2-CD1 3.91Å; L107-I122 HydrophobicContact CD2-CG1 4.37Å; P120-I122 PolarHBondContact O-N 3.02Å; I122-V124 HydrophobicContact CG2-CG2 4.46Å
123I95.6Very high77.1Confident102 Ų10283.6 Ų83.652%0.52348%0.481SS..EExtended strand (participates in β ladder)trans-110118.5172-60175000108.1V85 L87V85-I123 PolarHBondContact O-N 2.69Å; L87-I123 PolarHBondContact N-O 2.87Å
124V96.9Very high76.7Confident81 Ų8185.1 Ų85.149%0.49150%0.495SS..EExtended strand (participates in β ladder)trans-87.4127.5176.7-176.10000110L87 F89 L100 I122L87-V124 HydrophobicContact CD2-CG2 4.38Å; L87-V124 CarbonylContact O-C 3.6Å; L87-V124 WeakPolarHBondContact O-CA 3.21Å; F89-V124 HydrophobicContact CD1-CG1 4.03Å; F89-V124 HydrophobicContact CE1-CG1 3.89Å; L100-V124 HydrophobicContact CD1-CG1 3.89Å; I122-V124 HydrophobicContact CG2-CG2 4.46Å
125C96.3Very high76.9Confident36 Ų3684.7 Ų84.724%0.24348%0.479CS..EExtended strand (participates in β ladder)trans-117.1106.5-179.3-63.80000111L25 L87 T88 F89 N127L25-C125 HydrophobicContact CD1-CB 4.49Å; L87-C125 PolarHBondContact O-N 2.8Å; T88-C125 WeakPolarHBondContact CA-O 3.13Å; T88-C125 HydrophobicContact CG2-CB 4.38Å; F89-C125 PolarHBondContact N-O 2.73Å; C125-N127 PolarHBondContact O-N 3.18Å
126G96.5Very high77.2Confident33 Ų3380.9 Ų80.934%0.3446%0.458SS..EExtended strand (participates in β ladder)trans-78.799.5166.400000110.3F89F89-G126 VanDerWaalsContact CZ-CA 3.48Å
127N95.1Very high77.5Confident37 Ų3783 Ų8320%0.19847%0.469CS..EExtended strand (participates in β ladder)trans-93.8164.6-174-165.622.9000112.5T20 L25 T88 F89 V91 C125T20-N127 WeakPolarHBondContact O-CB 3.32Å; T20-N127 PolarHBondContact O-ND2 3.09Å; L25-N127 HydrophobicContact CD1-CB 4.47Å; T88-N127 HydrophobicContact CG2-CB 3.83Å; F89-N127 WeakPolarHBondContact O-CB 3.4Å; F89-N127 PolarHBondContact O-N 2.87Å; V91-N127 WeakPolarHBondContact CG2-O 3.04Å; V91-N127 PolarHBondContact N-O 2.67Å; C125-N127 PolarHBondContact O-N 3.18Å
128K91.1Very high77.4Confident56 Ų5683.9 Ų83.924%0.24346%0.46CS..  trans67.428.4179.1-46.1-166.4-161.5164.40115.3E19 D90 M130 L131 Y132E19-K128 WeakPolarHBondContact O-CE 3.48Å; E19-K128 PolarHBondContact O-NZ 3.11Å; D90-K128 VanDerWaalsContact OD2-CD 3.32Å; D90-K128 WeakPolarHBondContact OD2-CD 3.35Å; D90-K128 WeakPolarHBondContact OD2-CE 3.47Å; D90-K128 IonicContact OD2-NZ 3.67Å; D90-K128 PolarHBondContact OD2-NZ 3.11Å; K128-M130 PolarHBondContact O-N 2.82Å; K128-M130 VanDerWaalsContact O-N 3.11Å; K128-L131 HydrophobicContact CB-CD1 4.2Å; K128-L131 HydrophobicContact CD-CD1 4.04Å; K128-L131 WeakPolarHBondContact O-CB 3.32Å; K128-L131 PolarHBondContact O-N 3.27Å; K128-Y132 PolarHBondContact O-N 2.94Å
129V87.8Confident76.6Confident81 Ų8187.2 Ų87.249%0.49148%0.477SS..Hα-helixtrans-52-35.9177.1-64.40000113.7V91 L131 Y132 F133V91-V129 HydrophobicContact CG1-CG1 4.27Å; V91-V129 HydrophobicContact CG2-CG1 4.1Å; V129-L131 VanDerWaalsContact C-N 3.28Å; V129-L131 PolarHBondContact O-N 3.13Å; V129-Y132 WeakPolarHBondContact O-CB 3.15Å; V129-Y132 PolarHBondContact O-N 3.33Å; V129-Y132 VanDerWaalsContact O-N 3.13Å; V129-F133 WeakPolarHBondContact O-CD2 3.41Å; V129-F133 PolarHBondContact O-N 3.38Å; V129-F133 VanDerWaalsContact O-N 3.11Å
130M78.9Confident76.4Confident159 Ų15987.7 Ų87.778%0.78347%0.473SS*.Hα-helixtrans-59.4-38.8177.3-168.5179.9-138.500112.2K128 S134K128-M130 PolarHBondContact O-N 2.82Å; K128-M130 VanDerWaalsContact O-N 3.11Å; M130-S134 PolarHBondContact O-N 3.43Å; M130-S134 PolarHBondContact O-OG 3Å
131L59.8Low75.6Confident94 Ų9491.6 Ų91.649%0.49249%0.494SS..Hα-helixtrans-73.1-34.9176.8-65.3176.4000111.6T92 K128 V129 F133 S134 I135T92-L131 HydrophobicContact CG2-CB 3.78Å; K128-L131 HydrophobicContact CB-CD1 4.2Å; K128-L131 HydrophobicContact CD-CD1 4.04Å; K128-L131 WeakPolarHBondContact O-CB 3.32Å; K128-L131 PolarHBondContact O-N 3.27Å; V129-L131 VanDerWaalsContact C-N 3.28Å; V129-L131 PolarHBondContact O-N 3.13Å; L131-F133 PolarHBondContact O-N 2.93Å; L131-S134 WeakPolarHBondContact O-CB 3.22Å; L131-S134 PolarHBondContact O-N 3.16Å; L131-S134 VanDerWaalsContact O-N 3.16Å; L131-I135 VanDerWaalsContact O-CG1 3.3Å; L131-I135 WeakPolarHBondContact O-CG1 3.16Å; L131-I135 PolarHBondContact O-N 3.37Å
132Y59.3Low74.6Confident104 Ų10491.1 Ų91.141%0.40849%0.487SS..Hα-helixtrans-64.4-40.6178.8-173.7-90.8000112.7V91 K128 V129 S134 I135 N136V91-Y132 HydrophobicContact CB-CD2 4.29Å; V91-Y132 HydrophobicContact CG2-CD2 4.19Å; V91-Y132 HydrophobicContact CG2-CG 4.04Å; V91-Y132 WeakPolarHBondContact O-CD2 3.4Å; V91-Y132 WeakPolarHBondContact O-CE2 3.19Å; K128-Y132 PolarHBondContact O-N 2.94Å; V129-Y132 WeakPolarHBondContact O-CB 3.15Å; V129-Y132 PolarHBondContact O-N 3.33Å; V129-Y132 VanDerWaalsContact O-N 3.13Å; Y132-S134 VanDerWaalsContact C-N 3.33Å; Y132-I135 PolarHBondContact O-N 3.49Å; Y132-N136 WeakPolarHBondContact CD2-ND2 3.48Å; Y132-N136 VanDerWaalsContact CE1-ND2 3.32Å; Y132-N136 WeakPolarHBondContact CE1-ND2 3.18Å; Y132-N136 WeakPolarHBondContact CE2-ND2 3.32Å; Y132-N136 PolarHBondContact O-N 3.29Å; Y132-N136 PolarHBondContact O-ND2 3.09Å
133F50.6Low73.4Confident133 Ų13392.8 Ų92.858%0.58350%0.497SS*.Hα-helixtrans-64.3-38.6172.5-74.1-67.9000111.5V129 L131 I135 V137V129-F133 WeakPolarHBondContact O-CD2 3.41Å; V129-F133 PolarHBondContact O-N 3.38Å; V129-F133 VanDerWaalsContact O-N 3.11Å; L131-F133 PolarHBondContact O-N 2.93Å; F133-I135 VanDerWaalsContact C-N 3.32Å; F133-I135 PolarHBondContact O-N 3.04Å; F133-V137 HydrophobicContact CD1-CG2 4.35Å; F133-V137 WeakPolarHBondContact O-CB 3.3Å; F133-V137 WeakPolarHBondContact O-CG2 3.36Å; F133-V137 PolarHBondContact O-N 3.23Å; F133-V137 VanDerWaalsContact O-N 3.09Å
134S56Low72.1Confident66 Ų6692.3 Ų92.346%0.46250%0.496SS..Hα-helixtrans-66.1-30.9174.6-60.30000113.7M130 L131 Y132 F138M130-S134 PolarHBondContact O-N 3.43Å; M130-S134 PolarHBondContact O-OG 3Å; L131-S134 WeakPolarHBondContact O-CB 3.22Å; L131-S134 PolarHBondContact O-N 3.16Å; L131-S134 VanDerWaalsContact O-N 3.16Å; Y132-S134 VanDerWaalsContact C-N 3.33Å; S134-F138 WeakPolarHBondContact O-CD2 3.48Å
135I62.5Low70.4Confident87 Ų8793 Ų9345%0.44650%0.496SS..Hα-helixtrans-78.6-43.7180-67.3162.3000111.2T92 L131 Y132 F133 T139T92-I135 HydrophobicContact CG2-CD1 3.85Å; L131-I135 VanDerWaalsContact O-CG1 3.3Å; L131-I135 WeakPolarHBondContact O-CG1 3.16Å; L131-I135 PolarHBondContact O-N 3.37Å; Y132-I135 PolarHBondContact O-N 3.49Å; F133-I135 VanDerWaalsContact C-N 3.32Å; F133-I135 PolarHBondContact O-N 3.04Å; I135-T139 WeakPolarHBondContact O-CG2 3.37Å; I135-T139 PolarHBondContact O-OG1 3.25Å
136N59.3Low68.5Low75 Ų7597.1 Ų97.140%0.40151%0.514SS..Hα-helixtrans-95.7-11.7-170.8-64.5-78.2000115.1Y132Y132-N136 WeakPolarHBondContact CD2-ND2 3.48Å; Y132-N136 VanDerWaalsContact CE1-ND2 3.32Å; Y132-N136 WeakPolarHBondContact CE1-ND2 3.18Å; Y132-N136 WeakPolarHBondContact CE2-ND2 3.32Å; Y132-N136 PolarHBondContact O-N 3.29Å; Y132-N136 PolarHBondContact O-ND2 3.09Å
137V60.3Low66.4Low98 Ų98102 Ų10259%0.59453%0.528SS*.SBendtrans-91.7-15.3177.3-179.40000111.6F133F133-V137 HydrophobicContact CD1-CG2 4.35Å; F133-V137 WeakPolarHBondContact O-CB 3.3Å; F133-V137 WeakPolarHBondContact O-CG2 3.36Å; F133-V137 PolarHBondContact O-N 3.23Å; F133-V137 VanDerWaalsContact O-N 3.09Å
138F53.8Low64Low174 Ų174107.4 Ų107.476%0.76356%0.555SS**  trans-114.213.8-177.1-65.5-78000114.2S134S134-F138 WeakPolarHBondContact O-CD2 3.48Å
139T48.7Very low61.5Low162 Ų162112.1 Ų112.199%0.99458%0.583SS**  trans-122.30172.157.70000110.1I135I135-T139 WeakPolarHBondContact O-CG2 3.37Å; I135-T139 PolarHBondContact O-OG1 3.25Å

Retrieved 139 of 139 residues in 297.9 ms (Link to these results)

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