A0A077ZQ06_TRITR Loading...

Mitochondrial inner membrane protease subunit

AlphaFold DB , UniProt , Accession A0A077ZQ06, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 165 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
1M67.2Low71.6Confident203 Ų203107.7 Ų107.7100%157%0.573SS**  0-55.60-153.3-175.5-52.100111.9G3 A4 V5M1-G3 VanDerWaalsContact C-N 3.34Å; M1-G3 PolarHBondContact O-N 2.99Å; M1-A4 WeakPolarHBondContact O-CB 3.42Å; M1-A4 PolarHBondContact O-N 2.81Å; M1-V5 PolarHBondContact O-N 3.44Å; M1-V5 VanDerWaalsContact O-N 3.16Å
2I75.3Confident72.6Confident136 Ų136104.3 Ų104.370%0.69756%0.559SS**Hα-helixtrans-52.7-46.3179-62171.2000112.6A4 V5 I6I2-A4 VanDerWaalsContact C-N 3.3Å; I2-A4 PolarHBondContact O-N 3Å; I2-V5 PolarHBondContact O-N 2.86Å; I2-I6 HydrophobicContact CG2-CD1 3.77Å; I2-I6 HydrophobicContact CG2-CG1 4.39Å; I2-I6 WeakPolarHBondContact O-CG1 3.26Å; I2-I6 PolarHBondContact O-N 3.44Å
3G73.1Confident73.9Confident53 Ų53100.3 Ų100.355%0.54653%0.533SS..Hα-helixtrans-61.8-33.3178.100000114.5M1 A7M1-G3 VanDerWaalsContact C-N 3.34Å; M1-G3 PolarHBondContact O-N 2.99Å; G3-A7 WeakPolarHBondContact O-CB 3.23Å; G3-A7 PolarHBondContact O-N 3.17Å
4A77Confident74.9Confident68 Ų6895.6 Ų95.656%0.56251%0.512SS*.Hα-helixtrans-71.2-39.517600000111.4M1 I2 A7 L8M1-A4 WeakPolarHBondContact O-CB 3.42Å; M1-A4 PolarHBondContact O-N 2.81Å; I2-A4 VanDerWaalsContact C-N 3.3Å; I2-A4 PolarHBondContact O-N 3Å; A4-A7 PolarHBondContact O-N 3.46Å; A4-L8 VanDerWaalsContact O-CB 3.23Å; A4-L8 WeakPolarHBondContact O-CB 3.13Å; A4-L8 PolarHBondContact O-N 3.19Å
5V71Confident76Confident87 Ų8792.6 Ų92.653%0.52750%0.5SS..Hα-helixtrans-65.1-41175.5177.30000111M1 I2 L8 R9M1-V5 PolarHBondContact O-N 3.44Å; M1-V5 VanDerWaalsContact O-N 3.16Å; I2-V5 PolarHBondContact O-N 2.86Å; V5-L8 PolarHBondContact O-N 3.16Å; V5-R9 WeakPolarHBondContact O-CB 3.42Å; V5-R9 PolarHBondContact O-N 3.32Å
6I71.9Confident77.1Confident86 Ų8688.3 Ų88.344%0.44148%0.478SS..Hα-helixtrans-63-49.6175.8-70.1172.7000110.4I2 L8 R9 H10I2-I6 HydrophobicContact CG2-CD1 3.77Å; I2-I6 HydrophobicContact CG2-CG1 4.39Å; I2-I6 WeakPolarHBondContact O-CG1 3.26Å; I2-I6 PolarHBondContact O-N 3.44Å; I6-L8 PolarHBondContact O-N 3.45Å; I6-R9 PolarHBondContact O-N 3.04Å; I6-H10 VanDerWaalsContact CG2-CD2 3.41Å; I6-H10 WeakPolarHBondContact CG2-CD2 3.46Å; I6-H10 PolarHBondContact O-CD2 2.97Å; I6-H10 PolarHBondContact O-N 3.29Å
7A73.4Confident78.1Confident44 Ų4488.2 Ų88.236%0.36447%0.474SS..Hα-helixtrans-59-45.9176.200000111.7G3 A4 R9 H10 Y11G3-A7 WeakPolarHBondContact O-CB 3.23Å; G3-A7 PolarHBondContact O-N 3.17Å; A4-A7 PolarHBondContact O-N 3.46Å; A7-R9 PolarHBondContact O-N 3.43Å; A7-H10 PolarHBondContact O-N 2.97Å; A7-H10 VanDerWaalsContact O-N 3.17Å; A7-Y11 WeakPolarHBondContact O-CD2 3.4Å; A7-Y11 PolarHBondContact O-N 2.77Å
8L69.4Low79.1Confident87 Ų8783.7 Ų83.746%0.45545%0.45SS..Hα-helixtrans-60.6-44.6178.8-168.473.4000111.9A4 V5 I6 Y11 V12 F13A4-L8 VanDerWaalsContact O-CB 3.23Å; A4-L8 WeakPolarHBondContact O-CB 3.13Å; A4-L8 PolarHBondContact O-N 3.19Å; V5-L8 PolarHBondContact O-N 3.16Å; I6-L8 PolarHBondContact O-N 3.45Å; L8-Y11 PolarHBondContact O-N 3.5Å; L8-V12 HydrophobicContact CD1-CB 3.88Å; L8-V12 HydrophobicContact CD1-CG1 4.26Å; L8-V12 HydrophobicContact CD1-CG2 3.61Å; L8-V12 HydrophobicContact CG-CB 4.28Å; L8-V12 HydrophobicContact CG-CG2 4.4Å; L8-V12 WeakPolarHBondContact O-CA 3.33Å; L8-V12 VanDerWaalsContact O-CB 3.26Å; L8-V12 WeakPolarHBondContact O-CB 3.49Å; L8-V12 PolarHBondContact O-N 3.06Å; L8-F13 HydrophobicContact CD2-CD1 4.47Å; L8-F13 HydrophobicContact CD2-CE1 3.73Å; L8-F13 HydrophobicContact CG-CD1 4.2Å; L8-F13 HydrophobicContact CG-CE1 3.78Å; L8-F13 PolarHBondContact O-N 3.28Å
9R65.1Low79.9Confident143 Ų14386.5 Ų86.554%0.5446%0.464SS..Hα-helixtrans-64.4-38.7174.6-179.4-178.6174172.1-0.5112.3V5 I6 A7 F13V5-R9 WeakPolarHBondContact O-CB 3.42Å; V5-R9 PolarHBondContact O-N 3.32Å; I6-R9 PolarHBondContact O-N 3.04Å; A7-R9 PolarHBondContact O-N 3.43Å; R9-F13 CarbonylContact C-O 3.59Å
10H67.4Low80.6Confident112 Ų11283.7 Ų83.752%0.51946%0.456SS..Hα-helixtrans-67.9-37.8-180-79-63.9000112I6 A7 K37I6-H10 VanDerWaalsContact CG2-CD2 3.41Å; I6-H10 WeakPolarHBondContact CG2-CD2 3.46Å; I6-H10 PolarHBondContact O-CD2 2.97Å; I6-H10 PolarHBondContact O-N 3.29Å; A7-H10 PolarHBondContact O-N 2.97Å; A7-H10 VanDerWaalsContact O-N 3.17Å; H10-K37 PolarHBondContact O-NZ 3.33Å
11Y77.1Confident81.3Confident166 Ų16683 Ų8365%0.65145%0.452SS*.Hα-helixtrans-109-20.7-168.7-63.4-69.3000115.9A7 L8A7-Y11 WeakPolarHBondContact O-CD2 3.4Å; A7-Y11 PolarHBondContact O-N 2.77Å; L8-Y11 PolarHBondContact O-N 3.5Å
12V83.7Confident82.6Confident66 Ų6674.6 Ų74.640%0.441%0.413SS..THydrogen-bonded Turntrans-114.7-47.2-168.9-176.50000113.1L8 L36 K37L8-V12 HydrophobicContact CD1-CB 3.88Å; L8-V12 HydrophobicContact CD1-CG1 4.26Å; L8-V12 HydrophobicContact CD1-CG2 3.61Å; L8-V12 HydrophobicContact CG-CB 4.28Å; L8-V12 HydrophobicContact CG-CG2 4.4Å; L8-V12 WeakPolarHBondContact O-CA 3.33Å; L8-V12 VanDerWaalsContact O-CB 3.26Å; L8-V12 WeakPolarHBondContact O-CB 3.49Å; L8-V12 PolarHBondContact O-N 3.06Å; V12-L36 WeakPolarHBondContact O-CA 3.17Å; V12-K37 PolarHBondContact O-N 2.92Å
13F88.5Confident83.7Confident53 Ų5368.3 Ų68.323%0.23238%0.381CS..EExtended strand (participates in β ladder)trans-140.8148.6-178.869.7-93.6000113.6L8 R9 F34 G35 L36L8-F13 HydrophobicContact CD2-CD1 4.47Å; L8-F13 HydrophobicContact CD2-CE1 3.73Å; L8-F13 HydrophobicContact CG-CD1 4.2Å; L8-F13 HydrophobicContact CG-CE1 3.78Å; L8-F13 PolarHBondContact O-N 3.28Å; R9-F13 CarbonylContact C-O 3.59Å; F13-F34 AromaticContact CD2-CD1 3.51Å; F13-F34 HydrophobicContact CD2-CD1 3.51Å; F13-F34 AromaticContact CD2-CE1 3.77Å; F13-F34 HydrophobicContact CD2-CE1 3.77Å; F13-F34 HydrophobicContact CD2-CG 4.45Å; F13-F34 AromaticContact CE2-CD1 3.91Å; F13-F34 HydrophobicContact CE2-CD1 3.91Å; F13-F34 AromaticContact CE2-CE1 3.64Å; F13-F34 HydrophobicContact CE2-CE1 3.64Å; F13-F34 HydrophobicContact CG-CD1 4.41Å; F13-G35 CarbonylContact C-O 3.46Å; F13-G35 WeakPolarHBondContact CA-O 3.5Å; F13-L36 HydrophobicContact CB-CD2 4.41Å
14S88.6Confident84.7Confident34 Ų3469 Ų6924%0.23837%0.369CS..EExtended strand (participates in β ladder)trans-119139.3172.6-162.10000111.1G35S14-G35 PolarHBondContact N-O 3.49Å; S14-G35 PolarHBondContact O-N 2.82Å
15P91.6Very high85.4Confident51 Ų5166.9 Ų66.933%0.33135%0.349SS..EExtended strand (participates in β ladder)trans-67.4139.1161.930.7-33000109.7M33P15-M33 CarbonylContact C-O 3.48Å; P15-M33 WeakPolarHBondContact CA-O 3.33Å
16V93Very high86.5Confident24 Ų2464.1 Ų64.115%0.14533%0.332CS..EExtended strand (participates in β ladder)trans-129.9141.3174.4-179.60000107.5R32 M33 T48 V60V16-R32 CarbonylContact O-C 3.54Å; V16-R32 VanDerWaalsContact O-CA 3.28Å; V16-R32 WeakPolarHBondContact O-CA 3.47Å; V16-M33 HydrophobicContact CB-CE 4.03Å; V16-M33 HydrophobicContact CG1-CE 3.67Å; V16-M33 PolarHBondContact N-O 2.78Å; V16-M33 PolarHBondContact O-N 2.96Å; V16-T48 HydrophobicContact CG1-CG2 3.84Å; V16-T48 HydrophobicContact CG2-CG2 4.18Å; V16-V60 HydrophobicContact CG1-CG2 4.14Å
17E95.2Very high87.6Confident87 Ų8760 Ų6041%0.40731%0.311SS..EExtended strand (participates in β ladder)trans-110129.7171.7-171162.8138.600108.6I19 E31 R32E17-I19 HydrophobicContact CG-CG1 4.46Å; E17-E31 WeakPolarHBondContact CA-O 3.05Å; E17-R32 HydrophobicContact CB-CG 4.45Å; E17-R32 HydrophobicContact CG-CG 4.22Å; E17-R32 IonicContact OE2-CZ 3.8Å; E17-R32 IonicContact OE2-NE 2.86Å; E17-R32 PolarHBondContact OE2-NE 2.83Å; E17-R32 IonicContact OE2-NH2 3.41Å; E17-R32 PolarHBondContact OE2-NH2 3.17Å
18A95.2Very high88.7Confident6 Ų660.1 Ų60.15%0.0531%0.305CS..  trans-75.8122.7172.700000108.5L27 N28 G30 E31 M33A18-L27 HydrophobicContact CB-CB 4.22Å; A18-N28 WeakPolarHBondContact CB-O 3.28Å; A18-G30 PolarHBondContact O-N 3.28Å; A18-E31 HydrophobicContact CB-CB 4.43Å; A18-E31 PolarHBondContact N-O 2.72Å; A18-M33 HydrophobicContact CB-CE 3.77Å
19I93.6Very high90Very high137 Ų13760.5 Ų60.570%0.70331%0.308SS*.  trans-119.8126.3179.6-58.8173.3000108.4E17 D29E17-I19 HydrophobicContact CG-CG1 4.46Å; I19-D29 WeakPolarHBondContact CA-OD1 3.41Å
20G94.4Very high91.4Very high30 Ų3055.1 Ų55.131%0.30930%0.297SS..SBendtrans79.6-169.9179.700000114.8D29G20-D29 PolarHBondContact N-OD1 3.13Å
21D95.1Very high92.9Very high69 Ų6950 Ų5037%0.36927%0.273SS..SBendtrans-99.7-0.1-165-71.3-11.5000114.4M23 K24 N129D21-M23 PolarHBondContact O-N 2.9Å; D21-M23 VanDerWaalsContact O-N 3.09Å; D21-K24 HydrophobicContact CB-CD 4.05Å; D21-K24 PolarHBondContact O-N 3.26Å; D21-K24 VanDerWaalsContact O-N 3.14Å; D21-K24 WeakPolarHBondContact OD1-CD 3.42Å; D21-K24 WeakPolarHBondContact OD1-CE 3.39Å; D21-K24 IonicContact OD1-NZ 3.49Å; D21-K24 PolarHBondContact OD1-NZ 3.15Å; D21-K24 IonicContact OD2-NZ 3.65Å; D21-N129 WeakPolarHBondContact O-CB 3.34Å; D21-N129 PolarHBondContact O-ND2 3.1Å
22S96.2Very high93.8Very high27 Ų2747.3 Ų47.319%0.18926%0.262CS..THydrogen-bonded Turntrans-63.9-21.4-168.670.50000114.5K61 D128 N129S22-K61 PolarHBondContact OG-NZ 2.91Å; S22-D128 PolarHBondContact O-N 2.87Å; S22-N129 WeakPolarHBondContact O-CB 3.4Å; S22-N129 PolarHBondContact O-N 2.91Å
23M96.6Very high94.5Very high5 Ų544.2 Ų44.23%0.02524%0.243CC..THydrogen-bonded Turntrans-114.18.4-179.4-65.6-59.3-65.800113.3D21 N26 L27 V46 V60 K61 R62 D128D21-M23 PolarHBondContact O-N 2.9Å; D21-M23 VanDerWaalsContact O-N 3.09Å; M23-N26 PolarHBondContact O-N 2.86Å; M23-N26 VanDerWaalsContact O-N 3.11Å; M23-L27 CarbonylContact C-O 3.57Å; M23-L27 VanDerWaalsContact C-O 3.27Å; M23-L27 HydrophobicContact CB-CB 3.69Å; M23-L27 HydrophobicContact CB-CD1 4.08Å; M23-L27 HydrophobicContact CB-CG 4.25Å; M23-L27 HydrophobicContact CE-CD1 4.39Å; M23-L27 HydrophobicContact CG-CD1 4.31Å; M23-L27 PolarHBondContact O-N 2.79Å; M23-V46 HydrophobicContact CE-CG1 3.95Å; M23-V46 HydrophobicContact CE-CG2 4.15Å; M23-V60 HydrophobicContact CG-CB 4.26Å; M23-V60 HydrophobicContact CG-CG1 4.14Å; M23-V60 WeakPolarHBondContact CG-O 3.38Å; M23-V60 VanDerWaalsContact SD-O 3.41Å; M23-K61 HydrophobicContact SD-CD 4.31Å; M23-R62 HydrophobicContact CE-CB 4.48Å; M23-D128 HydrophobicContact CE-CB 4.23Å
24K94.5Very high94.8Very high67 Ų6745.2 Ų45.229%0.29125%0.247SC..THydrogen-bonded Turntrans-63.5150.2173.9-79.2-177.6173.1166.40111.6D21 N26 L27 D128 N129D21-K24 HydrophobicContact CB-CD 4.05Å; D21-K24 PolarHBondContact O-N 3.26Å; D21-K24 VanDerWaalsContact O-N 3.14Å; D21-K24 WeakPolarHBondContact OD1-CD 3.42Å; D21-K24 WeakPolarHBondContact OD1-CE 3.39Å; D21-K24 IonicContact OD1-NZ 3.49Å; D21-K24 PolarHBondContact OD1-NZ 3.15Å; D21-K24 IonicContact OD2-NZ 3.65Å; K24-N26 VanDerWaalsContact C-N 3.35Å; K24-L27 PolarHBondContact N-O 2.67Å; K24-D128 CarbonylContact O-C 3.27Å; K24-N129 WeakPolarHBondContact O-CB 3.29Å; K24-N129 PolarHBondContact O-N 2.83Å
25P91.9Very high95.1Very high23 Ų2343.6 Ų43.615%0.14924%0.236CC..THydrogen-bonded Turncis-83.5-3.9-4.735-36.2000114R160P25-R160 PolarHBondContact O-NH2 3.42Å
26N94.4Very high95.2Very high29 Ų2944.5 Ų44.516%0.15524%0.237CC..THydrogen-bonded Turntrans-70.7-37.4-171.4-64.1-32.1000112.7M23 K24 Y89 D128M23-N26 PolarHBondContact O-N 2.86Å; M23-N26 VanDerWaalsContact O-N 3.11Å; K24-N26 VanDerWaalsContact C-N 3.35Å; N26-Y89 PolarHBondContact ND2-O 2.79Å; N26-Y89 PolarHBondContact OD1-O 3.1Å; N26-D128 WeakPolarHBondContact CB-OD2 3.17Å; N26-D128 PolarHBondContact ND2-OD2 2.73Å
27L95.7Very high95.1Very high0 Ų046.2 Ų46.20%024%0.243CC..SBendtrans-123.6119.1167-58.1173.4000109.7A18 M23 K24 E31 M33 V46 V60 V154 V164A18-L27 HydrophobicContact CB-CB 4.22Å; M23-L27 CarbonylContact C-O 3.57Å; M23-L27 VanDerWaalsContact C-O 3.27Å; M23-L27 HydrophobicContact CB-CB 3.69Å; M23-L27 HydrophobicContact CB-CD1 4.08Å; M23-L27 HydrophobicContact CB-CG 4.25Å; M23-L27 HydrophobicContact CE-CD1 4.39Å; M23-L27 HydrophobicContact CG-CD1 4.31Å; M23-L27 PolarHBondContact O-N 2.79Å; K24-L27 PolarHBondContact N-O 2.67Å; L27-E31 VanDerWaalsContact CA-OE2 3.29Å; L27-E31 WeakPolarHBondContact CA-OE2 3.25Å; L27-M33 HydrophobicContact CD1-CE 4.43Å; L27-M33 HydrophobicContact CD1-SD 3.49Å; L27-M33 WeakPolarHBondContact CD1-SD 3.26Å; L27-M33 HydrophobicContact CD2-CG 4.16Å; L27-M33 HydrophobicContact CD2-SD 3.38Å; L27-M33 WeakPolarHBondContact CD2-SD 3.32Å; L27-M33 HydrophobicContact CG-SD 4Å; L27-V46 HydrophobicContact CD1-CG1 4.05Å; L27-V60 HydrophobicContact CD1-CG1 3.77Å; L27-V154 HydrophobicContact CD2-CG2 3.73Å; L27-V164 HydrophobicContact CD2-CG1 4.39Å; L27-V164 HydrophobicContact CD2-CG2 3.84Å
28N95.3Very high94.8Very high46 Ų4650.3 Ų50.325%0.24626%0.262CS..  trans-91.9151.6177-59.7-66.2000111.3A18 G30 E31 R160A18-N28 WeakPolarHBondContact CB-O 3.28Å; N28-G30 PolarHBondContact O-N 3.49Å; N28-E31 HydrophobicContact CB-CG 4.01Å; N28-E31 VanDerWaalsContact N-CD 3.29Å; N28-E31 PolarHBondContact N-OE2 3.09Å; N28-E31 PolarHBondContact ND2-OE1 3.41Å; N28-E31 VanDerWaalsContact O-CB 3.26Å; N28-E31 WeakPolarHBondContact O-CB 3.05Å; N28-E31 WeakPolarHBondContact O-CG 3.44Å; N28-E31 PolarHBondContact O-N 3.29Å; N28-R160 PolarHBondContact ND2-NE 2.98Å; N28-R160 PolarHBondContact ND2-NH2 3.04Å; N28-R160 VanDerWaalsContact ND2-NH2 3.1Å
29D96.4Very high94.5Very high96 Ų9651.6 Ų51.651%0.51327%0.272SS..THydrogen-bonded Turntrans-51.5131.6172.6-174.360.4000111.6I19 G20 E31I19-D29 WeakPolarHBondContact CA-OD1 3.41Å; G20-D29 PolarHBondContact N-OD1 3.13Å; D29-E31 VanDerWaalsContact C-N 3.3Å; D29-E31 PolarHBondContact O-N 3.41Å
30G96.2Very high94.5Very high30 Ų3052.4 Ų52.431%0.30927%0.273SS..THydrogen-bonded Turntrans80.7-3.6-177.400000115.5A18 N28A18-G30 PolarHBondContact O-N 3.28Å; N28-G30 PolarHBondContact O-N 3.49Å
31E97.5Very high94.6Very high4 Ų451.9 Ų51.92%0.01926%0.263CS..  trans-66.8139.6171.3-71.8-179.5169.900110.5E17 A18 L27 N28 D29 V154 W156 R160E17-E31 WeakPolarHBondContact CA-O 3.05Å; A18-E31 HydrophobicContact CB-CB 4.43Å; A18-E31 PolarHBondContact N-O 2.72Å; L27-E31 VanDerWaalsContact CA-OE2 3.29Å; L27-E31 WeakPolarHBondContact CA-OE2 3.25Å; N28-E31 HydrophobicContact CB-CG 4.01Å; N28-E31 VanDerWaalsContact N-CD 3.29Å; N28-E31 PolarHBondContact N-OE2 3.09Å; N28-E31 PolarHBondContact ND2-OE1 3.41Å; N28-E31 VanDerWaalsContact O-CB 3.26Å; N28-E31 WeakPolarHBondContact O-CB 3.05Å; N28-E31 WeakPolarHBondContact O-CG 3.44Å; N28-E31 PolarHBondContact O-N 3.29Å; D29-E31 VanDerWaalsContact C-N 3.3Å; D29-E31 PolarHBondContact O-N 3.41Å; E31-V154 HydrophobicContact CB-CG1 4.19Å; E31-V154 HydrophobicContact CG-CG1 4.38Å; E31-W156 CarbonylContact C-O 3.46Å; E31-W156 WeakPolarHBondContact CA-O 3.1Å; E31-R160 WeakPolarHBondContact OE1-CG 3.47Å; E31-R160 IonicContact OE1-CZ 3.55Å; E31-R160 IonicContact OE1-NE 2.83Å; E31-R160 PolarHBondContact OE1-NE 2.96Å; E31-R160 IonicContact OE1-NH2 3.77Å; E31-R160 PolarHBondContact OE1-NH2 3.2Å
32R97.4Very high94.7Very high110 Ų11052.3 Ų52.342%0.41527%0.265SS..EExtended strand (participates in β ladder)trans-113.6137.7177.4-54.9179.2166.2163.10.4110.8V16 E17 V154 F155 W156V16-R32 CarbonylContact O-C 3.54Å; V16-R32 VanDerWaalsContact O-CA 3.28Å; V16-R32 WeakPolarHBondContact O-CA 3.47Å; E17-R32 HydrophobicContact CB-CG 4.45Å; E17-R32 HydrophobicContact CG-CG 4.22Å; E17-R32 IonicContact OE2-CZ 3.8Å; E17-R32 IonicContact OE2-NE 2.86Å; E17-R32 PolarHBondContact OE2-NE 2.83Å; E17-R32 IonicContact OE2-NH2 3.41Å; E17-R32 PolarHBondContact OE2-NH2 3.17Å; R32-V154 CarbonylContact O-C 3.47Å; R32-V154 WeakPolarHBondContact O-CA 3.4Å; R32-F155 HydrophobicContact CB-CD1 4.35Å; R32-F155 HydrophobicContact CB-CD2 4.48Å; R32-F155 HydrophobicContact CB-CE1 3.68Å; R32-F155 HydrophobicContact CB-CE2 3.82Å; R32-F155 HydrophobicContact CB-CZ 3.38Å; R32-F155 HydrophobicContact CG-CZ 4.42Å; R32-F155 WeakPolarHBondContact O-CD1 3.46Å; R32-F155 PolarHBondContact O-N 3.14Å; R32-W156 HydrophobicContact CB-CB 4.06Å; R32-W156 HydrophobicContact CG-CB 4.38Å; R32-W156 PolarHBondContact N-O 3.37Å; R32-W156 PolarHBondContact O-N 3.09Å
33M96.5Very high94.7Very high0 Ų053.3 Ų53.30%027%0.265CS..EExtended strand (participates in β ladder)trans-130.5154.4-170.3-56152.9-70.400111.8P15 V16 A18 L27 V151 F153 V154 F155P15-M33 CarbonylContact C-O 3.48Å; P15-M33 WeakPolarHBondContact CA-O 3.33Å; V16-M33 HydrophobicContact CB-CE 4.03Å; V16-M33 HydrophobicContact CG1-CE 3.67Å; V16-M33 PolarHBondContact N-O 2.78Å; V16-M33 PolarHBondContact O-N 2.96Å; A18-M33 HydrophobicContact CB-CE 3.77Å; L27-M33 HydrophobicContact CD1-CE 4.43Å; L27-M33 HydrophobicContact CD1-SD 3.49Å; L27-M33 WeakPolarHBondContact CD1-SD 3.26Å; L27-M33 HydrophobicContact CD2-CG 4.16Å; L27-M33 HydrophobicContact CD2-SD 3.38Å; L27-M33 WeakPolarHBondContact CD2-SD 3.32Å; L27-M33 HydrophobicContact CG-SD 4Å; M33-V151 HydrophobicContact CB-CG1 3.72Å; M33-V151 HydrophobicContact CG-CG1 3.93Å; M33-V151 HydrophobicContact SD-CG1 3.4Å; M33-V151 WeakPolarHBondContact SD-CG1 3.2Å; M33-F153 CarbonylContact C-O 3.57Å; M33-F153 WeakPolarHBondContact CA-O 3.43Å; M33-F153 WeakPolarHBondContact CB-O 3.31Å; M33-V154 HydrophobicContact CG-CB 4.44Å; M33-V154 HydrophobicContact CG-CG2 3.8Å; M33-F155 VanDerWaalsContact C-CE1 3.48Å; M33-F155 WeakPolarHBondContact O-CE1 3.47Å
34F95.1Very high94.8Very high74 Ų7455.1 Ų55.133%0.32527%0.273SS..EExtended strand (participates in β ladder)trans-92.6124.3162.1-68.1-58.5000109.9F13 K152 F153 F155F13-F34 AromaticContact CD2-CD1 3.51Å; F13-F34 HydrophobicContact CD2-CD1 3.51Å; F13-F34 AromaticContact CD2-CE1 3.77Å; F13-F34 HydrophobicContact CD2-CE1 3.77Å; F13-F34 HydrophobicContact CD2-CG 4.45Å; F13-F34 AromaticContact CE2-CD1 3.91Å; F13-F34 HydrophobicContact CE2-CD1 3.91Å; F13-F34 AromaticContact CE2-CE1 3.64Å; F13-F34 HydrophobicContact CE2-CE1 3.64Å; F13-F34 HydrophobicContact CG-CD1 4.41Å; F34-K152 PolarHBondContact O-N 3.33Å; F34-F153 HydrophobicContact CD2-CD1 4.18Å; F34-F153 PolarHBondContact N-O 3.28Å; F34-F155 HydrophobicContact CD1-CD1 4.14Å; F34-F155 HydrophobicContact CD1-CE1 4.11Å; F34-F155 HydrophobicContact CD2-CB 4.13Å; F34-F155 AromaticContact CD2-CD1 3.63Å; F34-F155 HydrophobicContact CD2-CD1 3.63Å; F34-F155 HydrophobicContact CD2-CE1 4.41Å; F34-F155 HydrophobicContact CD2-CG 4.16Å; F34-F155 HydrophobicContact CE1-CD1 4.07Å; F34-F155 AromaticContact CE1-CE1 3.96Å; F34-F155 HydrophobicContact CE1-CE1 3.96Å; F34-F155 HydrophobicContact CE2-CB 3.77Å; F34-F155 AromaticContact CE2-CD1 3.55Å; F34-F155 HydrophobicContact CE2-CD1 3.55Å; F34-F155 HydrophobicContact CE2-CE1 4.27Å; F34-F155 AromaticContact CE2-CG 3.72Å; F34-F155 HydrophobicContact CE2-CG 3.72Å; F34-F155 AromaticContact CG-CD1 3.93Å; F34-F155 HydrophobicContact CG-CD1 3.93Å; F34-F155 HydrophobicContact CG-CE1 4.33Å; F34-F155 AromaticContact CZ-CD1 3.78Å; F34-F155 HydrophobicContact CZ-CD1 3.78Å; F34-F155 HydrophobicContact CZ-CE1 4.04Å; F34-F155 HydrophobicContact CZ-CG 4.05Å
35G94.8Very high95Very high0 Ų052.8 Ų52.80%026%0.264CS..EExtended strand (participates in β ladder)trans-103.8135166.800000111.1F13 S14 N150F13-G35 CarbonylContact C-O 3.46Å; F13-G35 WeakPolarHBondContact CA-O 3.5Å; S14-G35 PolarHBondContact N-O 3.49Å; S14-G35 PolarHBondContact O-N 2.82Å; G35-N150 CarbonylContact C-O 3.59Å; G35-N150 VanDerWaalsContact CA-O 3.27Å; G35-N150 WeakPolarHBondContact CA-O 3.5Å
36L94.1Very high95.2Very high70 Ų7051.9 Ų51.937%0.36626%0.257SS..EExtended strand (participates in β ladder)trans-83.3132.6173.7-62179.7000110.3V12 F13 A39 T149 N150 K152V12-L36 WeakPolarHBondContact O-CA 3.17Å; F13-L36 HydrophobicContact CB-CD2 4.41Å; L36-A39 HydrophobicContact CB-CB 3.98Å; L36-T149 CarbonylContact O-C 3.5Å; L36-T149 VanDerWaalsContact O-CA 3.32Å; L36-T149 WeakPolarHBondContact O-CA 3.4Å; L36-N150 PolarHBondContact N-O 2.85Å; L36-N150 PolarHBondContact O-N 3.03Å; L36-K152 HydrophobicContact CD1-CG 3.86Å; L36-K152 HydrophobicContact CG-CG 4.08Å
37K91.4Very high95.4Very high60 Ų6050.5 Ų50.526%0.26125%0.25SS..SBendtrans-85.9146.9173.2-64-175.2-179.1-1730110.1H10 V12 A39 T149H10-K37 PolarHBondContact O-NZ 3.33Å; V12-K37 PolarHBondContact O-N 2.92Å; K37-A39 PolarHBondContact O-N 3.03Å; K37-T149 HydrophobicContact CG-CG2 4.12Å
38H88.2Confident95.5Very high173 Ų17350.7 Ų50.780%0.80125%0.251SS*.SBendtrans57.515.6176-46.8-65.5000115.1
39A89.5Confident95.6Very high33 Ų3348.6 Ų48.627%0.27324%0.24SC..PPolyproline II helixtrans-68.6146.5172.400000109.6L36 K37 I41 N150L36-A39 HydrophobicContact CB-CB 3.98Å; K37-A39 PolarHBondContact O-N 3.03Å; A39-I41 PolarHBondContact O-N 3.16Å; A39-N150 HydrophobicContact CB-CB 4.02Å
40E92.6Very high95.6Very high155 Ų15547 Ų4772%0.72424%0.235SC*.PPolyproline II helixtrans-57.8139166.4-173.7172-163.800109.5N150E40-N150 PolarHBondContact O-ND2 2.91Å
41I96.9Very high95.6Very high19 Ų1946 Ų4610%0.09722%0.224CC..PPolyproline II helixtrans-100.6117.5-179.1-55.7-53.6000108.3A39 V47 V63 L123 I147 N150A39-I41 PolarHBondContact O-N 3.16Å; I41-V47 HydrophobicContact CD1-CG1 3.93Å; I41-V47 HydrophobicContact CG2-CG1 4.11Å; I41-V63 HydrophobicContact CG2-CG1 4.45Å; I41-V63 HydrophobicContact CG2-CG2 3.77Å; I41-L123 HydrophobicContact CG2-CD1 3.93Å; I41-I147 HydrophobicContact CD1-CG2 3.87Å; I41-I147 HydrophobicContact CG1-CG2 4.25Å; I41-N150 HydrophobicContact CD1-CB 3.95Å
42N97Very high95.4Very high77 Ų7750 Ų5041%0.41225%0.25SC..  trans-107.9162.9179.9-63.8-76.8000110.5F44 D45N42-F44 PolarHBondContact O-N 3.31Å; N42-D45 PolarHBondContact N-OD2 2.67Å; N42-D45 VanDerWaalsContact O-CB 3.3Å; N42-D45 WeakPolarHBondContact O-CB 3.24Å; N42-D45 PolarHBondContact O-N 2.99Å; N42-D45 VanDerWaalsContact O-N 3.16Å
43R97.6Very high95.2Very high48 Ų4848.1 Ų48.118%0.18125%0.248CC..THydrogen-bonded Turntrans-57.3139.9169.9-169.8-174.8-54.4-62.5-2.5109.9D45 I64 L66 D69 I80R43-D45 PolarHBondContact O-N 2.94Å; R43-I64 PolarHBondContact NH1-O 2.79Å; R43-L66 HydrophobicContact CB-CD1 4.24Å; R43-L66 HydrophobicContact CB-CG 4.48Å; R43-D69 IonicContact CZ-OD2 3.44Å; R43-D69 IonicContact NH1-OD2 3.34Å; R43-D69 PolarHBondContact NH1-OD2 3.23Å; R43-D69 IonicContact NH2-OD1 3.28Å; R43-D69 PolarHBondContact NH2-OD1 2.92Å; R43-D69 IonicContact NH2-OD2 3.28Å; R43-D69 PolarHBondContact NH2-OD2 3.2Å; R43-I80 HydrophobicContact CG-CD1 4.49Å
44F97.9Very high94.9Very high43 Ų4351.6 Ų51.619%0.18927%0.267CS..THydrogen-bonded Turntrans68.83-175.4-50.7-61.6000115.9N42 R62 V63 I64 L78 Y85 Y89N42-F44 PolarHBondContact O-N 3.31Å; F44-R62 WeakPolarHBondContact O-CG 3.29Å; F44-R62 PolarHBondContact O-NH1 2.92Å; F44-V63 VanDerWaalsContact CA-O 3.23Å; F44-V63 WeakPolarHBondContact CA-O 3.41Å; F44-V63 PolarHBondContact N-O 2.9Å; F44-I64 HydrophobicContact CD1-CD1 3.94Å; F44-I64 HydrophobicContact CE1-CD1 3.98Å; F44-L78 HydrophobicContact CE1-CD2 3.7Å; F44-L78 HydrophobicContact CZ-CD2 3.88Å; F44-Y85 AromaticContact CE2-CD1 3.8Å; F44-Y85 HydrophobicContact CE2-CD1 3.8Å; F44-Y85 HydrophobicContact CE2-CE1 4.37Å; F44-Y85 AromaticContact CZ-CD1 3.83Å; F44-Y85 HydrophobicContact CZ-CD1 3.83Å; F44-Y85 HydrophobicContact CZ-CG 4.22Å; F44-Y89 AromaticContact CD1-CE1 3.86Å; F44-Y89 HydrophobicContact CD1-CE1 3.86Å; F44-Y89 WeakPolarHBondContact CD1-OH 3.49Å; F44-Y89 HydrophobicContact CE1-CE1 4.33Å; F44-Y89 HydrophobicContact CG-CE1 4.37Å
45D97.7Very high94.8Very high19 Ų1954 Ų5410%0.10229%0.289CS..  trans-63.5142.1169.7-78-22.9000111.1N42 R43 V47 R62 V63 N150 K152N42-D45 PolarHBondContact N-OD2 2.67Å; N42-D45 VanDerWaalsContact O-CB 3.3Å; N42-D45 WeakPolarHBondContact O-CB 3.24Å; N42-D45 PolarHBondContact O-N 2.99Å; N42-D45 VanDerWaalsContact O-N 3.16Å; R43-D45 PolarHBondContact O-N 2.94Å; D45-V47 HydrophobicContact CB-CG1 4.29Å; D45-R62 CarbonylContact O-C 3.53Å; D45-R62 WeakPolarHBondContact O-CA 3.26Å; D45-V63 PolarHBondContact O-N 2.85Å; D45-N150 VanDerWaalsContact CG-ND2 3.29Å; D45-N150 PolarHBondContact OD2-ND2 2.96Å; D45-K152 VanDerWaalsContact CG-NZ 3.34Å; D45-K152 IonicContact OD1-NZ 3.76Å; D45-K152 PolarHBondContact OD1-NZ 2.81Å; D45-K152 IonicContact OD2-NZ 2.82Å
46V98Very high94.7Very high3 Ų358 Ų582%0.01833%0.332CS..EExtended strand (participates in β ladder)trans-89.7126.6168.9-179.20000108.3M23 L27 V60 K61 R62 N150 V151 V164M23-V46 HydrophobicContact CE-CG1 3.95Å; M23-V46 HydrophobicContact CE-CG2 4.15Å; L27-V46 HydrophobicContact CD1-CG1 4.05Å; V46-V60 HydrophobicContact CG1-CG1 3.41Å; V46-V60 VanDerWaalsContact CG1-CG1 3.41Å; V46-K61 CarbonylContact C-O 3.54Å; V46-K61 WeakPolarHBondContact CA-O 3.23Å; V46-R62 HydrophobicContact CG2-CB 4.44Å; V46-N150 CarbonylContact O-C 3.56Å; V46-N150 PolarHBondContact O-OD1 2.82Å; V46-V151 HydrophobicContact CB-CB 4.13Å; V46-V151 HydrophobicContact CG1-CB 3.97Å; V46-V151 HydrophobicContact CG1-CG1 4.43Å; V46-V151 HydrophobicContact CG1-CG2 4.32Å; V46-V151 WeakPolarHBondContact O-CB 3.32Å; V46-V151 PolarHBondContact O-N 3.05Å; V46-V164 HydrophobicContact CB-CG1 4.13Å; V46-V164 HydrophobicContact CG2-CG1 3.67Å
47V97.9Very high94.6Very high0 Ų057.3 Ų57.30%033%0.33CS..EExtended strand (participates in β ladder)trans-130.2154.1-171.5-65.30000111.6I41 D45 F49 V60 K61 V63 V125 I147 T149I41-V47 HydrophobicContact CD1-CG1 3.93Å; I41-V47 HydrophobicContact CG2-CG1 4.11Å; D45-V47 HydrophobicContact CB-CG1 4.29Å; V47-F49 HydrophobicContact CG2-CD1 4.35Å; V47-V60 WeakPolarHBondContact O-CA 3.18Å; V47-K61 WeakPolarHBondContact CG2-O 3.45Å; V47-K61 PolarHBondContact N-O 2.79Å; V47-K61 PolarHBondContact O-N 2.78Å; V47-V63 HydrophobicContact CB-CG2 4.41Å; V47-V63 HydrophobicContact CG1-CG2 3.83Å; V47-V63 HydrophobicContact CG2-CG2 3.64Å; V47-V125 HydrophobicContact CG2-CG1 4.33Å; V47-I147 HydrophobicContact CB-CD1 3.9Å; V47-I147 HydrophobicContact CB-CG2 4.06Å; V47-I147 HydrophobicContact CG1-CD1 4.43Å; V47-I147 HydrophobicContact CG1-CG2 4.15Å; V47-I147 HydrophobicContact CG2-CD1 3.67Å; V47-T149 CarbonylContact C-O 3.53Å; V47-T149 VanDerWaalsContact CA-O 3.26Å; V47-T149 WeakPolarHBondContact CA-O 3.47Å
48T97.8Very high94.9Very high4 Ų458.7 Ų58.73%0.02534%0.34CS..EExtended strand (participates in β ladder)trans-108141.1169.3630000112.3V16 Y59 V60 L148 T149 V151V16-T48 HydrophobicContact CG1-CG2 3.84Å; V16-T48 HydrophobicContact CG2-CG2 4.18Å; T48-Y59 WeakPolarHBondContact CA-O 3.08Å; T48-V60 HydrophobicContact CG2-CB 4.48Å; T48-V60 HydrophobicContact CG2-CG2 3.79Å; T48-L148 PolarHBondContact O-N 2.81Å; T48-T149 PolarHBondContact N-O 3.18Å; T48-T149 PolarHBondContact OG1-N 3.37Å; T48-T149 PolarHBondContact OG1-OG1 3.31Å; T48-V151 HydrophobicContact CG2-CG2 3.81Å
49F97.5Very high95.3Very high2 Ų252.2 Ų52.21%0.00931%0.309CS..EExtended strand (participates in β ladder)trans-152.3156.6175.757-88.2000110.8V47 A51 D58 Y59 K61 V125 I139 I142 I147V47-F49 HydrophobicContact CG2-CD1 4.35Å; F49-A51 PolarHBondContact O-N 2.67Å; F49-D58 CarbonylContact O-C 3.4Å; F49-D58 WeakPolarHBondContact O-CA 3.27Å; F49-Y59 HydrophobicContact CE2-CD2 4.11Å; F49-Y59 HydrophobicContact CE2-CG 4.45Å; F49-Y59 HydrophobicContact CZ-CD2 4.33Å; F49-Y59 PolarHBondContact N-O 3.16Å; F49-Y59 PolarHBondContact O-N 3.48Å; F49-K61 HydrophobicContact CE1-CB 3.97Å; F49-K61 HydrophobicContact CE1-CG 3.92Å; F49-K61 HydrophobicContact CZ-CB 4.42Å; F49-K61 HydrophobicContact CZ-CG 3.92Å; F49-V125 HydrophobicContact CE1-CG2 3.98Å; F49-V125 HydrophobicContact CZ-CG2 3.92Å; F49-I139 HydrophobicContact CE2-CD1 3.95Å; F49-I139 HydrophobicContact CZ-CD1 4.03Å; F49-I142 HydrophobicContact CD2-CG2 3.63Å; F49-I142 HydrophobicContact CE1-CG2 4.46Å; F49-I142 HydrophobicContact CE2-CG2 3.5Å; F49-I142 VanDerWaalsContact CE2-CG2 3.5Å; F49-I142 HydrophobicContact CG-CG2 4.21Å; F49-I142 HydrophobicContact CZ-CG2 3.94Å; F49-I147 HydrophobicContact CB-CD1 4.28Å; F49-I147 HydrophobicContact CD1-CD1 4.32Å
50P97Very high95.7Very high64 Ų6451.3 Ų51.342%0.41630%0.3SS..EExtended strand (participates in β ladder)trans-59.2130.5176.3-23.334.3000111.8D146 L148P50-D146 VanDerWaalsContact CD-O 3.23Å; P50-D146 WeakPolarHBondContact CD-O 3.22Å; P50-L148 HydrophobicContact CG-CD1 4.36Å
51A95.7Very high96Very high8 Ų844.2 Ų44.27%0.06627%0.267CS..  trans-64.6124.517700000110.1F49 D53 D54 T57 Y59F49-A51 PolarHBondContact O-N 2.67Å; A51-D53 PolarHBondContact O-N 3.35Å; A51-D54 HydrophobicContact CB-CB 4.11Å; A51-T57 HydrophobicContact CB-CG2 4.44Å; A51-T57 VanDerWaalsContact CB-O 3.3Å; A51-T57 WeakPolarHBondContact CB-O 3.36Å; A51-T57 PolarHBondContact N-O 2.76Å; A51-Y59 HydrophobicContact CB-CD1 3.6Å; A51-Y59 HydrophobicContact CB-CD2 3.97Å; A51-Y59 HydrophobicContact CB-CE1 3.48Å; A51-Y59 VanDerWaalsContact CB-CE1 3.48Å; A51-Y59 HydrophobicContact CB-CE2 3.88Å; A51-Y59 HydrophobicContact CB-CG 3.85Å
52P93.5Very high96.1Very high87 Ų8743.3 Ų43.357%0.56526%0.262SS*.THydrogen-bonded Turntrans-68.7-19.8-176.626.6-33.6000113I139P52-I139 HydrophobicContact CG-CB 3.91Å; P52-I139 HydrophobicContact CG-CD1 4.18Å; P52-I139 HydrophobicContact CG-CG1 4.41Å; P52-I139 HydrophobicContact CG-CG2 4.28Å
53D91.6Very high96.1Very high72 Ų7239.7 Ų39.739%0.38524%0.243SC..THydrogen-bonded Turntrans-112.7-4.7-175.263.8-69.8000114.5A51 Y59 K134A51-D53 PolarHBondContact O-N 3.35Å; D53-Y59 WeakPolarHBondContact OD1-CE2 3.48Å; D53-Y59 PolarHBondContact OD1-OH 2.95Å; D53-Y59 VanDerWaalsContact OD1-OH 3.05Å; D53-Y59 PolarHBondContact OD2-OH 3.06Å; D53-Y59 VanDerWaalsContact OD2-OH 3.09Å; D53-K134 IonicContact OD1-NZ 2.63Å; D53-K134 VanDerWaalsContact OD2-CE 3.22Å; D53-K134 WeakPolarHBondContact OD2-CE 3.23Å; D53-K134 IonicContact OD2-NZ 3.51Å; D53-K134 PolarHBondContact OD2-NZ 2.92Å
54D91.6Very high96.2Very high73 Ų7337.4 Ų37.439%0.3923%0.234SC..SBendtrans-139.485.5-178.9-172.920.4000111A51 G56 T57A51-D54 HydrophobicContact CB-CB 4.11Å; D54-G56 PolarHBondContact O-N 2.82Å; D54-T57 VanDerWaalsContact CG-OG1 3.31Å; D54-T57 WeakPolarHBondContact O-CB 3.21Å; D54-T57 PolarHBondContact O-N 3.37Å; D54-T57 VanDerWaalsContact O-N 3.08Å; D54-T57 VanDerWaalsContact OD2-CB 3.28Å; D54-T57 WeakPolarHBondContact OD2-CB 3.45Å; D54-T57 PolarHBondContact OD2-OG1 2.81Å
55P91.9Very high96.2Very high123 Ų12335.3 Ų35.380%0.79923%0.225SC*.THydrogen-bonded Turntrans-58.7127-175.7-25.434.9000113.1
56G92.6Very high96.3Very high86 Ų8636.4 Ų36.489%0.88723%0.231SC*.THydrogen-bonded Turntrans94.3-5.2-177.900000114D54D54-G56 PolarHBondContact O-N 2.82Å
57T93.8Very high96.3Very high54 Ų5438.7 Ų38.733%0.33125%0.246SC..PPolyproline II helixtrans-101139.5170.5-61.60000110.1A51 D54 Y59A51-T57 HydrophobicContact CB-CG2 4.44Å; A51-T57 VanDerWaalsContact CB-O 3.3Å; A51-T57 WeakPolarHBondContact CB-O 3.36Å; A51-T57 PolarHBondContact N-O 2.76Å; D54-T57 VanDerWaalsContact CG-OG1 3.31Å; D54-T57 WeakPolarHBondContact O-CB 3.21Å; D54-T57 PolarHBondContact O-N 3.37Å; D54-T57 VanDerWaalsContact O-N 3.08Å; D54-T57 VanDerWaalsContact OD2-CB 3.28Å; D54-T57 WeakPolarHBondContact OD2-CB 3.45Å; D54-T57 PolarHBondContact OD2-OG1 2.81Å; T57-Y59 HydrophobicContact CG2-CD1 4.23Å; T57-Y59 HydrophobicContact CG2-CE1 4.19Å
58D96.1Very high96.3Very high89 Ų8940 Ų4048%0.47626%0.26SS..EExtended strand (participates in β ladder)trans-103.5133170.1-65.4-23.5000109.7F49 L148F49-D58 CarbonylContact O-C 3.4Å; F49-D58 WeakPolarHBondContact O-CA 3.27Å; D58-L148 HydrophobicContact CB-CD1 4.36Å; D58-L148 WeakPolarHBondContact OD1-CD1 3.34Å; D58-L148 WeakPolarHBondContact OD2-CD1 3.33Å
59Y97.6Very high96.3Very high37 Ų3740.4 Ų40.415%0.14526%0.261CS..EExtended strand (participates in β ladder)trans-89.2139171.7-76.5-5.6000111.2T48 F49 A51 D53 T57 I139T48-Y59 WeakPolarHBondContact CA-O 3.08Å; F49-Y59 HydrophobicContact CE2-CD2 4.11Å; F49-Y59 HydrophobicContact CE2-CG 4.45Å; F49-Y59 HydrophobicContact CZ-CD2 4.33Å; F49-Y59 PolarHBondContact N-O 3.16Å; F49-Y59 PolarHBondContact O-N 3.48Å; A51-Y59 HydrophobicContact CB-CD1 3.6Å; A51-Y59 HydrophobicContact CB-CD2 3.97Å; A51-Y59 HydrophobicContact CB-CE1 3.48Å; A51-Y59 VanDerWaalsContact CB-CE1 3.48Å; A51-Y59 HydrophobicContact CB-CE2 3.88Å; A51-Y59 HydrophobicContact CB-CG 3.85Å; D53-Y59 WeakPolarHBondContact OD1-CE2 3.48Å; D53-Y59 PolarHBondContact OD1-OH 2.95Å; D53-Y59 VanDerWaalsContact OD1-OH 3.05Å; D53-Y59 PolarHBondContact OD2-OH 3.06Å; D53-Y59 VanDerWaalsContact OD2-OH 3.09Å; T57-Y59 HydrophobicContact CG2-CD1 4.23Å; T57-Y59 HydrophobicContact CG2-CE1 4.19Å; Y59-I139 HydrophobicContact CD2-CD1 4.18Å; Y59-I139 HydrophobicContact CE2-CD1 4.45Å
60V97.8Very high96.4Very high15 Ų1541.9 Ų41.99%0.09127%0.271CS..EExtended strand (participates in β ladder)trans-101.3122.8167.8-175.20000108V16 M23 L27 V46 V47 T48 V151V16-V60 HydrophobicContact CG1-CG2 4.14Å; M23-V60 HydrophobicContact CG-CB 4.26Å; M23-V60 HydrophobicContact CG-CG1 4.14Å; M23-V60 WeakPolarHBondContact CG-O 3.38Å; M23-V60 VanDerWaalsContact SD-O 3.41Å; L27-V60 HydrophobicContact CD1-CG1 3.77Å; V46-V60 HydrophobicContact CG1-CG1 3.41Å; V46-V60 VanDerWaalsContact CG1-CG1 3.41Å; V47-V60 WeakPolarHBondContact O-CA 3.18Å; T48-V60 HydrophobicContact CG2-CB 4.48Å; T48-V60 HydrophobicContact CG2-CG2 3.79Å; V60-V151 HydrophobicContact CG1-CG2 4.49Å
61K98.3Very high96.5Very high5 Ų539 Ų392%0.02225%0.252CS..EExtended strand (participates in β ladder)trans-147.5161.6178.2-59.2-68.9171-87.50111.8S22 M23 V46 V47 F49 V125 S133 K134 D135S22-K61 PolarHBondContact OG-NZ 2.91Å; M23-K61 HydrophobicContact SD-CD 4.31Å; V46-K61 CarbonylContact C-O 3.54Å; V46-K61 WeakPolarHBondContact CA-O 3.23Å; V47-K61 WeakPolarHBondContact CG2-O 3.45Å; V47-K61 PolarHBondContact N-O 2.79Å; V47-K61 PolarHBondContact O-N 2.78Å; F49-K61 HydrophobicContact CE1-CB 3.97Å; F49-K61 HydrophobicContact CE1-CG 3.92Å; F49-K61 HydrophobicContact CZ-CB 4.42Å; F49-K61 HydrophobicContact CZ-CG 3.92Å; K61-V125 HydrophobicContact CB-CB 3.69Å; K61-V125 HydrophobicContact CB-CG1 4.44Å; K61-V125 HydrophobicContact CB-CG2 3.6Å; K61-V125 HydrophobicContact CG-CG2 3.89Å; K61-S133 WeakPolarHBondContact CE-OG 3.02Å; K61-K134 WeakPolarHBondContact CE-O 3.38Å; K61-D135 HydrophobicContact CD-CB 3.88Å
62R98.4Very high96.6Very high1 Ų139.4 Ų39.40%0.00426%0.255CS..EExtended strand (participates in β ladder)trans-91.7131.6175.4-171.2174.6-60.9-88.45.6111.5M23 F44 D45 V46 I64 Y89 V125 L126 D128 E165M23-R62 HydrophobicContact CE-CB 4.48Å; F44-R62 WeakPolarHBondContact O-CG 3.29Å; F44-R62 PolarHBondContact O-NH1 2.92Å; D45-R62 CarbonylContact O-C 3.53Å; D45-R62 WeakPolarHBondContact O-CA 3.26Å; V46-R62 HydrophobicContact CG2-CB 4.44Å; R62-I64 HydrophobicContact CG-CD1 4.2Å; R62-I64 PolarHBondContact O-N 2.92Å; R62-Y89 VanDerWaalsContact CD-OH 3.27Å; R62-Y89 WeakPolarHBondContact CD-OH 3.49Å; R62-Y89 VanDerWaalsContact NE-CE2 3.29Å; R62-V125 CarbonylContact O-C 3.53Å; R62-V125 WeakPolarHBondContact O-CA 3.49Å; R62-V125 WeakPolarHBondContact O-CB 3.4Å; R62-L126 WeakPolarHBondContact CB-O 3.31Å; R62-L126 PolarHBondContact N-O 2.94Å; R62-L126 PolarHBondContact O-N 3.23Å; R62-D128 IonicContact CZ-OD1 2.67Å; R62-D128 IonicContact CZ-OD2 3.63Å; R62-D128 IonicContact NE-OD1 3.56Å; R62-D128 PolarHBondContact NE-OD1 3.46Å; R62-D128 IonicContact NE-OD2 2.67Å; R62-D128 PolarHBondContact NE-OD2 2.73Å; R62-D128 IonicContact NH2-OD1 3.17Å; R62-D128 IonicContact NH2-OD2 3.09Å; R62-D128 PolarHBondContact NH2-OD2 2.88Å; R62-E165 PolarHBondContact NH1-O 3.19Å; R62-E165 PolarHBondContact NH2-O 3.43Å
63V98.6Very high96.9Very high0 Ų035.3 Ų35.30%023%0.228CC..EExtended strand (participates in β ladder)trans-72.1121.4175179.10000109.8I41 F44 D45 V47 L66 L123 V125I41-V63 HydrophobicContact CG2-CG1 4.45Å; I41-V63 HydrophobicContact CG2-CG2 3.77Å; F44-V63 VanDerWaalsContact CA-O 3.23Å; F44-V63 WeakPolarHBondContact CA-O 3.41Å; F44-V63 PolarHBondContact N-O 2.9Å; D45-V63 PolarHBondContact O-N 2.85Å; V47-V63 HydrophobicContact CB-CG2 4.41Å; V47-V63 HydrophobicContact CG1-CG2 3.83Å; V47-V63 HydrophobicContact CG2-CG2 3.64Å; V63-L66 HydrophobicContact CG1-CD2 3.78Å; V63-L123 HydrophobicContact CG1-CD2 4.19Å; V63-L123 HydrophobicContact CG2-CD1 4.17Å; V63-V125 HydrophobicContact CG2-CG1 4.11Å
64I98.7Very high97.2Very high0 Ų037.3 Ų37.30%023%0.234CC..EExtended strand (participates in β ladder)trans-111-45.1178.8-60.1-59.5000111.1R43 F44 R62 V71 L78 F124 L126R43-I64 PolarHBondContact NH1-O 2.79Å; F44-I64 HydrophobicContact CD1-CD1 3.94Å; F44-I64 HydrophobicContact CE1-CD1 3.98Å; R62-I64 HydrophobicContact CG-CD1 4.2Å; R62-I64 PolarHBondContact O-N 2.92Å; I64-V71 HydrophobicContact CG2-CG1 4.01Å; I64-L78 HydrophobicContact CG2-CD1 3.74Å; I64-L78 HydrophobicContact CG2-CD2 4.15Å; I64-F124 HydrophobicContact CB-CD1 4.18Å; I64-F124 HydrophobicContact CG2-CD1 4.39Å; I64-F124 PolarHBondContact N-O 3.05Å; I64-L126 HydrophobicContact CB-CG 4.49Å; I64-L126 HydrophobicContact CG1-CB 3.86Å; I64-L126 HydrophobicContact CG1-CD1 3.86Å; I64-L126 HydrophobicContact CG1-CG 3.75Å
65G98.4Very high97.4Very high0 Ų040.7 Ų40.70%025%0.251CS..EExtended strand (participates in β ladder)trans-111131.7178.200000111.8L123 F124G65-L123 WeakPolarHBondContact O-CA 3.3Å; G65-F124 PolarHBondContact N-O 3.27Å; G65-F124 PolarHBondContact O-N 3.31Å
66L98.6Very high97.6Very high41 Ų4135.9 Ų35.922%0.21522%0.219CC..  trans-97.5165.1171-60.3179000109.6R43 V63 G68 D69 V118 L123R43-L66 HydrophobicContact CB-CD1 4.24Å; R43-L66 HydrophobicContact CB-CG 4.48Å; V63-L66 HydrophobicContact CG1-CD2 3.78Å; L66-G68 PolarHBondContact O-N 2.79Å; L66-D69 WeakPolarHBondContact CB-OD2 3.26Å; L66-D69 PolarHBondContact N-OD2 3.03Å; L66-D69 VanDerWaalsContact O-CB 3.28Å; L66-D69 WeakPolarHBondContact O-CB 3.43Å; L66-D69 PolarHBondContact O-N 3.47Å; L66-V118 WeakPolarHBondContact O-CB 3.3Å; L66-L123 HydrophobicContact CD2-CD2 3.83Å
67P98.4Very high97.8Very high52 Ų5233.3 Ų33.334%0.33818%0.184SC..THydrogen-bonded Turntrans-49.6129.6178.2-29.236000112.9D69 Q122P67-D69 VanDerWaalsContact C-N 3.34Å; P67-D69 PolarHBondContact O-N 2.79Å; P67-Q122 WeakPolarHBondContact CD-O 3.44Å; P67-Q122 WeakPolarHBondContact CG-O 3.45Å
68G98.3Very high98.1Very high28 Ų2830.8 Ų30.829%0.28917%0.168SC..THydrogen-bonded Turntrans84.3-4.9179.300000116L66 K117 V118L66-G68 PolarHBondContact O-N 2.79Å; G68-K117 WeakPolarHBondContact O-CD 3.39Å; G68-V118 PolarHBondContact N-O 3.02Å
69D98.7Very high98.2Very high12 Ų1230 Ų306%0.06416%0.159CC..  trans-72.3141177.4-76.6-27.2000112.4R43 L66 P67 V71 I80 N81 K117 V118R43-D69 IonicContact CZ-OD2 3.44Å; R43-D69 IonicContact NH1-OD2 3.34Å; R43-D69 PolarHBondContact NH1-OD2 3.23Å; R43-D69 IonicContact NH2-OD1 3.28Å; R43-D69 PolarHBondContact NH2-OD1 2.92Å; R43-D69 IonicContact NH2-OD2 3.28Å; R43-D69 PolarHBondContact NH2-OD2 3.2Å; L66-D69 WeakPolarHBondContact CB-OD2 3.26Å; L66-D69 PolarHBondContact N-OD2 3.03Å; L66-D69 VanDerWaalsContact O-CB 3.28Å; L66-D69 WeakPolarHBondContact O-CB 3.43Å; L66-D69 PolarHBondContact O-N 3.47Å; P67-D69 VanDerWaalsContact C-N 3.34Å; P67-D69 PolarHBondContact O-N 2.79Å; D69-V71 HydrophobicContact CB-CG2 4.36Å; D69-I80 HydrophobicContact CB-CG2 3.99Å; D69-N81 WeakPolarHBondContact CA-OD1 3.39Å; D69-N81 PolarHBondContact OD1-ND2 3.44Å; D69-K117 CarbonylContact O-C 3.5Å; D69-K117 WeakPolarHBondContact O-CA 3.32Å; D69-V118 HydrophobicContact CB-CG2 4.28Å; D69-V118 PolarHBondContact O-N 2.82Å
70T98.6Very high98.3Very high33 Ų3328.2 Ų28.220%0.20215%0.152CC..  trans-85.2140153.869.50000109.1I80 N81 E116 K117T70-I80 VanDerWaalsContact O-CA 3.27Å; T70-I80 WeakPolarHBondContact O-CA 3.39Å; T70-N81 PolarHBondContact N-OD1 2.78Å; T70-N81 PolarHBondContact O-N 2.81Å; T70-N81 VanDerWaalsContact OG1-CA 3.29Å; T70-N81 WeakPolarHBondContact OG1-CA 3.45Å; T70-N81 PolarHBondContact OG1-N 2.69Å; T70-E116 HydrophobicContact CG2-CG 3.92Å; T70-E116 WeakPolarHBondContact CG2-O 3.37Å; T70-K117 HydrophobicContact CG2-CG 3.74Å
71V98.7Very high98.3Very high3 Ų331.7 Ų31.72%0.01817%0.17CC..EExtended strand (participates in β ladder)trans-128.6130.3178.5-179.50000109.1I64 D69 L78 F107 D108 L109 V118 F124I64-V71 HydrophobicContact CG2-CG1 4.01Å; D69-V71 HydrophobicContact CB-CG2 4.36Å; V71-L78 HydrophobicContact CG1-CD1 4.16Å; V71-F107 HydrophobicContact CG1-CE2 4.48Å; V71-D108 VanDerWaalsContact O-CA 3.32Å; V71-D108 WeakPolarHBondContact O-CA 3.45Å; V71-L109 HydrophobicContact CB-CD1 4.17Å; V71-L109 HydrophobicContact CB-CD2 4.23Å; V71-L109 HydrophobicContact CB-CG 3.99Å; V71-L109 HydrophobicContact CG2-CD1 4.28Å; V71-L109 PolarHBondContact O-N 2.79Å; V71-V118 HydrophobicContact CG2-CG2 4.38Å; V71-F124 HydrophobicContact CB-CD1 4.46Å; V71-F124 HydrophobicContact CG1-CD1 4.03Å; V71-F124 HydrophobicContact CG1-CE1 4.05Å; V71-F124 HydrophobicContact CG2-CD1 4.42Å
72A98.5Very high98.3Very high16 Ų1634.5 Ų34.513%0.13220%0.201CC..EExtended strand (participates in β ladder)trans-143.3149.2174.700000111.6Y79 F107 D108A72-Y79 PolarHBondContact N-O 2.84Å; A72-Y79 PolarHBondContact O-N 2.68Å; A72-F107 CarbonylContact C-O 3.09Å; A72-F107 VanDerWaalsContact CA-O 3.23Å; A72-F107 WeakPolarHBondContact CA-O 3.26Å; A72-D108 HydrophobicContact CB-CB 3.79Å
73Y98.5Very high98.3Very high2 Ų240.8 Ų40.81%0.00823%0.228CC..EExtended strand (participates in β ladder)trans-116134.6163.4-84.7-98.3000109.6Q77 L78 E87 T104 D106 F107 L126 R130Y73-Q77 WeakPolarHBondContact CA-O 3.06Å; Y73-L78 HydrophobicContact CD1-CB 4.46Å; Y73-L78 HydrophobicContact CD2-CD1 4.12Å; Y73-L78 HydrophobicContact CE1-CB 3.76Å; Y73-L78 HydrophobicContact CE2-CB 4.23Å; Y73-L78 HydrophobicContact CE2-CD1 3.41Å; Y73-L78 VanDerWaalsContact CE2-CD1 3.41Å; Y73-L78 HydrophobicContact CE2-CG 4.34Å; Y73-E87 WeakPolarHBondContact CE1-OE2 3.32Å; Y73-E87 PolarHBondContact OH-OE1 2.92Å; Y73-E87 PolarHBondContact OH-OE2 3.33Å; Y73-T104 HydrophobicContact CD1-CG2 3.49Å; Y73-T104 VanDerWaalsContact CD1-CG2 3.49Å; Y73-T104 HydrophobicContact CD2-CG2 4.08Å; Y73-T104 HydrophobicContact CE1-CG2 3.75Å; Y73-T104 HydrophobicContact CE2-CG2 4.29Å; Y73-T104 HydrophobicContact CG-CG2 3.66Å; Y73-D106 VanDerWaalsContact O-CA 3.3Å; Y73-D106 WeakPolarHBondContact O-CA 3.23Å; Y73-F107 HydrophobicContact CD2-CD1 4.21Å; Y73-F107 AromaticContact CD2-CE1 3.34Å; Y73-F107 HydrophobicContact CD2-CE1 3.34Å; Y73-F107 HydrophobicContact CD2-CE2 4.13Å; Y73-F107 AromaticContact CD2-CZ 3.31Å; Y73-F107 HydrophobicContact CD2-CZ 3.31Å; Y73-F107 HydrophobicContact CE2-CE1 4.06Å; Y73-F107 AromaticContact CE2-CZ 3.79Å; Y73-F107 HydrophobicContact CE2-CZ 3.79Å; Y73-F107 HydrophobicContact CG-CD1 4.42Å; Y73-F107 AromaticContact CG-CE1 3.84Å; Y73-F107 HydrophobicContact CG-CE1 3.84Å; Y73-F107 HydrophobicContact CG-CZ 4.25Å; Y73-F107 PolarHBondContact N-O 3.05Å; Y73-F107 PolarHBondContact O-N 2.91Å; Y73-F107 VanDerWaalsContact O-N 3.12Å; Y73-L126 HydrophobicContact CE2-CD1 3.76Å; Y73-R130 PolarHBondContact OH-NH1 3.22Å; Y73-R130 PolarHBondContact OH-NH2 3.27Å
74K98Very high98.3Very high114 Ų11446.3 Ų46.350%0.49625%0.252SS..EExtended strand (participates in β ladder)trans-140.5127.1172.7-57.2-177.2-179-177.60108.7D76 Q77 Y79 D106K74-D76 VanDerWaalsContact C-N 3.29Å; K74-D76 PolarHBondContact O-N 3.07Å; K74-Q77 PolarHBondContact N-O 3.17Å; K74-Q77 VanDerWaalsContact N-O 3.09Å; K74-Q77 VanDerWaalsContact O-CB 3.23Å; K74-Q77 WeakPolarHBondContact O-CB 3.4Å; K74-Q77 PolarHBondContact O-N 2.87Å; K74-Y79 HydrophobicContact CB-CD2 4.47Å; K74-Y79 HydrophobicContact CB-CE2 3.97Å; K74-Y79 HydrophobicContact CG-CE2 4.42Å; K74-D106 WeakPolarHBondContact CA-OD1 3.44Å
75D96Very high98.2Very high143 Ų14349 Ų4977%0.76526%0.263SS*.THydrogen-bonded Turntrans51.147.2-178.4-57.9-53000112.4Q77 D106D75-Q77 PolarHBondContact O-N 3.48Å; D75-Q77 VanDerWaalsContact O-N 3.14Å; D75-D106 PolarHBondContact N-OD1 3.01Å
76D96.5Very high98.2Very high22 Ų2254.4 Ų54.412%0.11829%0.292CS..THydrogen-bonded Turntrans60.119.1-177.5-155.99.6000115.3K74 K94 P102 L103 T104K74-D76 VanDerWaalsContact C-N 3.29Å; K74-D76 PolarHBondContact O-N 3.07Å; D76-K94 VanDerWaalsContact CG-CE 3.5Å; D76-K94 PolarHBondContact O-NZ 3.19Å; D76-K94 WeakPolarHBondContact OD1-CE 3.34Å; D76-K94 IonicContact OD1-NZ 3.56Å; D76-K94 PolarHBondContact OD1-NZ 2.84Å; D76-K94 WeakPolarHBondContact OD2-CE 3.13Å; D76-K94 IonicContact OD2-NZ 2.68Å; D76-P102 HydrophobicContact CB-CB 3.71Å; D76-L103 WeakPolarHBondContact OD2-CB 3.39Å; D76-L103 PolarHBondContact OD2-N 3.48Å; D76-T104 WeakPolarHBondContact CA-O 3.21Å; D76-T104 VanDerWaalsContact OD1-CB 3.26Å; D76-T104 WeakPolarHBondContact OD1-CB 3.33Å; D76-T104 PolarHBondContact OD1-N 2.78Å; D76-T104 PolarHBondContact OD1-OG1 2.87Å
77Q98.1Very high98.1Very high33 Ų3353 Ų5315%0.15428%0.284CS..EExtended strand (participates in β ladder)trans-111.1126.1179.6179.55666.400111.3Y73 K74 D75 Y79 K84 Y85Y73-Q77 WeakPolarHBondContact CA-O 3.06Å; K74-Q77 PolarHBondContact N-O 3.17Å; K74-Q77 VanDerWaalsContact N-O 3.09Å; K74-Q77 VanDerWaalsContact O-CB 3.23Å; K74-Q77 WeakPolarHBondContact O-CB 3.4Å; K74-Q77 PolarHBondContact O-N 2.87Å; D75-Q77 PolarHBondContact O-N 3.48Å; D75-Q77 VanDerWaalsContact O-N 3.14Å; Q77-Y79 HydrophobicContact CB-CE2 3.83Å; Q77-Y79 HydrophobicContact CG-CD2 4.34Å; Q77-Y79 HydrophobicContact CG-CE2 3.59Å; Q77-Y79 WeakPolarHBondContact O-CD2 3.27Å; Q77-Y79 VanDerWaalsContact O-CE2 3.31Å; Q77-Y79 WeakPolarHBondContact O-CE2 3.22Å; Q77-K84 VanDerWaalsContact CD-CG 3.49Å; Q77-K84 HydrophobicContact CG-CD 4.2Å; Q77-K84 HydrophobicContact CG-CG 3.77Å; Q77-K84 VanDerWaalsContact NE2-CG 3.32Å; Q77-Y85 PolarHBondContact NE2-O 2.59Å
78L98.7Very high98Very high0 Ų054.1 Ų54.10%029%0.291CS..EExtended strand (participates in β ladder)trans-72.6132.5173.8176.859.2000111.7F44 I64 V71 Y73 I80 Y85 E87F44-L78 HydrophobicContact CE1-CD2 3.7Å; F44-L78 HydrophobicContact CZ-CD2 3.88Å; I64-L78 HydrophobicContact CG2-CD1 3.74Å; I64-L78 HydrophobicContact CG2-CD2 4.15Å; V71-L78 HydrophobicContact CG1-CD1 4.16Å; Y73-L78 HydrophobicContact CD1-CB 4.46Å; Y73-L78 HydrophobicContact CD2-CD1 4.12Å; Y73-L78 HydrophobicContact CE1-CB 3.76Å; Y73-L78 HydrophobicContact CE2-CB 4.23Å; Y73-L78 HydrophobicContact CE2-CD1 3.41Å; Y73-L78 VanDerWaalsContact CE2-CD1 3.41Å; Y73-L78 HydrophobicContact CE2-CG 4.34Å; L78-I80 HydrophobicContact CD1-CD1 4.14Å; L78-I80 HydrophobicContact CD1-CG1 3.83Å; L78-I80 HydrophobicContact CD2-CD1 3.84Å; L78-I80 HydrophobicContact CD2-CG1 4.41Å; L78-I80 HydrophobicContact CG-CD1 4.08Å; L78-I80 HydrophobicContact CG-CG1 4.11Å; L78-Y85 PolarHBondContact O-N 2.78Å; L78-E87 HydrophobicContact CB-CG 4.36Å; L78-E87 HydrophobicContact CD2-CG 4.07Å
79Y98.8Very high97.9Very high72 Ų7253.3 Ų53.328%0.28228%0.28SS..EExtended strand (participates in β ladder)trans-125.4130.5168.2-60.8-94.5000110.1A72 K74 Q77 K83 K84A72-Y79 PolarHBondContact N-O 2.84Å; A72-Y79 PolarHBondContact O-N 2.68Å; K74-Y79 HydrophobicContact CB-CD2 4.47Å; K74-Y79 HydrophobicContact CB-CE2 3.97Å; K74-Y79 HydrophobicContact CG-CE2 4.42Å; Q77-Y79 HydrophobicContact CB-CE2 3.83Å; Q77-Y79 HydrophobicContact CG-CD2 4.34Å; Q77-Y79 HydrophobicContact CG-CE2 3.59Å; Q77-Y79 WeakPolarHBondContact O-CD2 3.27Å; Q77-Y79 VanDerWaalsContact O-CE2 3.31Å; Q77-Y79 WeakPolarHBondContact O-CE2 3.22Å; Y79-K83 CarbonylContact C-O 3.56Å; Y79-K83 VanDerWaalsContact CA-O 3.26Å; Y79-K83 WeakPolarHBondContact CA-O 3.25Å; Y79-K84 HydrophobicContact CD1-CB 4.36Å; Y79-K84 HydrophobicContact CE1-CB 4.13Å; Y79-K84 HydrophobicContact CE1-CG 4.46Å
80I98.6Very high97.8Very high0 Ų052.8 Ų52.80%028%0.277CS..EExtended strand (participates in β ladder)trans-127.6125.5174-59.9157.1000108.2R43 D69 T70 L78 G82 K83 Y85R43-I80 HydrophobicContact CG-CD1 4.49Å; D69-I80 HydrophobicContact CB-CG2 3.99Å; T70-I80 VanDerWaalsContact O-CA 3.27Å; T70-I80 WeakPolarHBondContact O-CA 3.39Å; L78-I80 HydrophobicContact CD1-CD1 4.14Å; L78-I80 HydrophobicContact CD1-CG1 3.83Å; L78-I80 HydrophobicContact CD2-CD1 3.84Å; L78-I80 HydrophobicContact CD2-CG1 4.41Å; L78-I80 HydrophobicContact CG-CD1 4.08Å; L78-I80 HydrophobicContact CG-CG1 4.11Å; I80-G82 PolarHBondContact O-N 2.69Å; I80-K83 PolarHBondContact N-O 2.86Å; I80-K83 WeakPolarHBondContact O-CB 3.31Å; I80-K83 PolarHBondContact O-N 2.83Å; I80-Y85 HydrophobicContact CB-CD2 3.93Å; I80-Y85 HydrophobicContact CB-CE2 3.64Å; I80-Y85 HydrophobicContact CD1-CD2 3.82Å; I80-Y85 HydrophobicContact CD1-CE2 4.01Å; I80-Y85 HydrophobicContact CD1-CG 4.11Å; I80-Y85 HydrophobicContact CG1-CD2 4.14Å; I80-Y85 HydrophobicContact CG1-CE2 4.28Å; I80-Y85 HydrophobicContact CG2-CE2 4.5Å
81N98.4Very high97.6Very high88 Ų8857.4 Ų57.447%0.47130%0.296SS..THydrogen-bonded Turntrans51.837.8-173.1-57.4-39.9000111.9D69 T70 K83D69-N81 WeakPolarHBondContact CA-OD1 3.39Å; D69-N81 PolarHBondContact OD1-ND2 3.44Å; T70-N81 PolarHBondContact N-OD1 2.78Å; T70-N81 PolarHBondContact O-N 2.81Å; T70-N81 VanDerWaalsContact OG1-CA 3.29Å; T70-N81 WeakPolarHBondContact OG1-CA 3.45Å; T70-N81 PolarHBondContact OG1-N 2.69Å; N81-K83 PolarHBondContact O-N 3.41Å; N81-K83 VanDerWaalsContact O-N 3.16Å
82G98Very high97.2Very high64 Ų6462.8 Ų62.866%0.6632%0.321SS*.THydrogen-bonded Turntrans72.5-4.7-176.700000115.7I80I80-G82 PolarHBondContact O-N 2.69Å
83K98.6Very high96.9Very high133 Ų13364.1 Ų64.158%0.57832%0.323SS*.EExtended strand (participates in β ladder)trans-89.5134.6177.7-177.4-177.4175-172.60110.4Y79 I80 N81 Y85Y79-K83 CarbonylContact C-O 3.56Å; Y79-K83 VanDerWaalsContact CA-O 3.26Å; Y79-K83 WeakPolarHBondContact CA-O 3.25Å; I80-K83 PolarHBondContact N-O 2.86Å; I80-K83 WeakPolarHBondContact O-CB 3.31Å; I80-K83 PolarHBondContact O-N 2.83Å; N81-K83 PolarHBondContact O-N 3.41Å; N81-K83 VanDerWaalsContact O-N 3.16Å; K83-Y85 HydrophobicContact CB-CE2 4.05Å; K83-Y85 HydrophobicContact CD-CE2 4.12Å; K83-Y85 HydrophobicContact CG-CE2 4.12Å; K83-Y85 VanDerWaalsContact O-CD2 3.24Å; K83-Y85 WeakPolarHBondContact O-CD2 3.19Å
84K98.4Very high96.7Very high117 Ų11767 Ų6751%0.50934%0.336SS..EExtended strand (participates in β ladder)trans-67.1136.7172.7-170.1-172.3178.7-166.20111.2Q77 Y79Q77-K84 VanDerWaalsContact CD-CG 3.49Å; Q77-K84 HydrophobicContact CG-CD 4.2Å; Q77-K84 HydrophobicContact CG-CG 3.77Å; Q77-K84 VanDerWaalsContact NE2-CG 3.32Å; Y79-K84 HydrophobicContact CD1-CB 4.36Å; Y79-K84 HydrophobicContact CE1-CB 4.13Å; Y79-K84 HydrophobicContact CE1-CG 4.46Å
85Y98.4Very high96.4Very high57 Ų5765 Ų6522%0.22435%0.346CS..EExtended strand (participates in β ladder)trans-124.7132173-78.4-99.8000111.3F44 Q77 L78 I80 K83F44-Y85 AromaticContact CE2-CD1 3.8Å; F44-Y85 HydrophobicContact CE2-CD1 3.8Å; F44-Y85 HydrophobicContact CE2-CE1 4.37Å; F44-Y85 AromaticContact CZ-CD1 3.83Å; F44-Y85 HydrophobicContact CZ-CD1 3.83Å; F44-Y85 HydrophobicContact CZ-CG 4.22Å; Q77-Y85 PolarHBondContact NE2-O 2.59Å; L78-Y85 PolarHBondContact O-N 2.78Å; I80-Y85 HydrophobicContact CB-CD2 3.93Å; I80-Y85 HydrophobicContact CB-CE2 3.64Å; I80-Y85 HydrophobicContact CD1-CD2 3.82Å; I80-Y85 HydrophobicContact CD1-CE2 4.01Å; I80-Y85 HydrophobicContact CD1-CG 4.11Å; I80-Y85 HydrophobicContact CG1-CD2 4.14Å; I80-Y85 HydrophobicContact CG1-CE2 4.28Å; I80-Y85 HydrophobicContact CG2-CE2 4.5Å; K83-Y85 HydrophobicContact CB-CE2 4.05Å; K83-Y85 HydrophobicContact CD-CE2 4.12Å; K83-Y85 HydrophobicContact CG-CE2 4.12Å; K83-Y85 VanDerWaalsContact O-CD2 3.24Å; K83-Y85 WeakPolarHBondContact O-CD2 3.19Å
86D97.4Very high96.2Very high113 Ų11363.8 Ų63.860%0.60433%0.334SS*.  trans-78.6146.7170.9-57.9-39.3000110P88D86-P88 WeakPolarHBondContact O-CD 3.23Å
87E97.4Very high96Very high12 Ų1264.7 Ų64.76%0.05634%0.339CS..  trans-126.170.8-179.2-61.9-173.7101.100109.4Y73 L78 Y89 L90 R130Y73-E87 WeakPolarHBondContact CE1-OE2 3.32Å; Y73-E87 PolarHBondContact OH-OE1 2.92Å; Y73-E87 PolarHBondContact OH-OE2 3.33Å; L78-E87 HydrophobicContact CB-CG 4.36Å; L78-E87 HydrophobicContact CD2-CG 4.07Å; E87-Y89 HydrophobicContact CB-CE1 3.94Å; E87-Y89 HydrophobicContact CB-CE2 4.36Å; E87-Y89 HydrophobicContact CG-CE1 4.25Å; E87-Y89 PolarHBondContact O-N 3.39Å; E87-Y89 VanDerWaalsContact O-N 3.17Å; E87-Y89 PolarHBondContact OE1-OH 3.23Å; E87-L90 HydrophobicContact CB-CB 4.43Å; E87-L90 HydrophobicContact CB-CD1 3.94Å; E87-L90 HydrophobicContact CB-CG 4.13Å; E87-L90 HydrophobicContact CG-CD1 4.47Å; E87-L90 PolarHBondContact O-N 2.83Å; E87-L90 WeakPolarHBondContact OE2-CD1 3.42Å; E87-R130 IonicContact OE1-CZ 2.7Å; E87-R130 IonicContact OE1-NH1 3.07Å; E87-R130 IonicContact OE1-NH2 3.44Å; E87-R130 PolarHBondContact OE1-NH2 2.79Å; E87-R130 IonicContact OE2-NH1 2.57Å; E87-R130 PolarHBondContact OE2-NH1 2.96Å; E87-R130 IonicContact OE2-NH2 2.91Å
88P96.1Very high95.7Very high75 Ų7569.9 Ų69.949%0.48737%0.373SS..G310 helixtrans-57.7-32.8-174.122-33.1000112.7D86 L90 E91D86-P88 WeakPolarHBondContact O-CD 3.23Å; P88-L90 PolarHBondContact O-N 3.06Å; P88-E91 WeakPolarHBondContact O-CB 3.18Å; P88-E91 PolarHBondContact O-N 3.46Å
89Y95.1Very high95.5Very high11 Ų1173.9 Ų73.94%0.04339%0.394CS..G310 helixtrans-61.6-10.1174.861.7-96.3000113.9N26 F44 R62 E87N26-Y89 PolarHBondContact ND2-O 2.79Å; N26-Y89 PolarHBondContact OD1-O 3.1Å; F44-Y89 AromaticContact CD1-CE1 3.86Å; F44-Y89 HydrophobicContact CD1-CE1 3.86Å; F44-Y89 WeakPolarHBondContact CD1-OH 3.49Å; F44-Y89 HydrophobicContact CE1-CE1 4.33Å; F44-Y89 HydrophobicContact CG-CE1 4.37Å; R62-Y89 VanDerWaalsContact CD-OH 3.27Å; R62-Y89 WeakPolarHBondContact CD-OH 3.49Å; R62-Y89 VanDerWaalsContact NE-CE2 3.29Å; E87-Y89 HydrophobicContact CB-CE1 3.94Å; E87-Y89 HydrophobicContact CB-CE2 4.36Å; E87-Y89 HydrophobicContact CG-CE1 4.25Å; E87-Y89 PolarHBondContact O-N 3.39Å; E87-Y89 VanDerWaalsContact O-N 3.17Å; E87-Y89 PolarHBondContact OE1-OH 3.23Å
90L96.7Very high95.2Very high0 Ų074 Ų740%042%0.417CS..G310 helixtrans-104.5-10174.3-59.4-179.3000113.6E87 P88 E92 Y93 K94 L103 D128 R130E87-L90 HydrophobicContact CB-CB 4.43Å; E87-L90 HydrophobicContact CB-CD1 3.94Å; E87-L90 HydrophobicContact CB-CG 4.13Å; E87-L90 HydrophobicContact CG-CD1 4.47Å; E87-L90 PolarHBondContact O-N 2.83Å; E87-L90 WeakPolarHBondContact OE2-CD1 3.42Å; P88-L90 PolarHBondContact O-N 3.06Å; L90-E92 PolarHBondContact O-N 2.86Å; L90-Y93 PolarHBondContact O-N 3.4Å; L90-Y93 VanDerWaalsContact O-N 3.09Å; L90-K94 HydrophobicContact CB-CD 4.48Å; L90-K94 WeakPolarHBondContact O-CG 3.27Å; L90-K94 PolarHBondContact O-N 3.32Å; L90-L103 HydrophobicContact CB-CD2 4.05Å; L90-L103 HydrophobicContact CD1-CD2 4.22Å; L90-L103 HydrophobicContact CD2-CD2 4.24Å; L90-L103 HydrophobicContact CG-CD2 4.4Å; L90-D128 HydrophobicContact CD2-CB 4.11Å; L90-D128 WeakPolarHBondContact CD2-O 3.43Å; L90-R130 VanDerWaalsContact CD1-CZ 3.48Å
91E94Very high95Very high130 Ų13078.9 Ų78.961%0.60744%0.441SS*.Hα-helixtrans-60.6-44.2-172.1-73.7-179.5179.700112.2P88 Y93 K94 G95P88-E91 WeakPolarHBondContact O-CB 3.18Å; P88-E91 PolarHBondContact O-N 3.46Å; E91-Y93 VanDerWaalsContact C-N 3.27Å; E91-Y93 PolarHBondContact O-N 3.33Å; E91-K94 PolarHBondContact O-N 2.8Å; E91-G95 PolarHBondContact O-N 3.14Å
92E90.7Very high94.8Very high117 Ų11776.5 Ų76.555%0.54743%0.43SS..Hα-helixtrans-59.7-40.7176.8-174.8-175.3160.900111.1L90 K96L90-E92 PolarHBondContact O-N 2.86Å; E92-K96 WeakPolarHBondContact O-CG 3.17Å; E92-K96 PolarHBondContact O-N 3.09Å; E92-K96 WeakPolarHBondContact OE1-CE 3.18Å; E92-K96 IonicContact OE1-NZ 3.36Å; E92-K96 PolarHBondContact OE1-NZ 3.12Å
93Y93Very high94.8Very high44 Ų4473.4 Ų73.417%0.17340%0.398CS..Hα-helixtrans-71.4-45.9179.8-167-171.1000111.3L90 E91 G95 K96 L97 L103 N129L90-Y93 PolarHBondContact O-N 3.4Å; L90-Y93 VanDerWaalsContact O-N 3.09Å; E91-Y93 VanDerWaalsContact C-N 3.27Å; E91-Y93 PolarHBondContact O-N 3.33Å; Y93-G95 PolarHBondContact O-N 3Å; Y93-K96 PolarHBondContact O-N 2.79Å; Y93-L97 HydrophobicContact CD2-CD2 4.47Å; Y93-L97 HydrophobicContact CE2-CD2 4.03Å; Y93-L97 PolarHBondContact O-N 2.71Å; Y93-L103 HydrophobicContact CD1-CD1 3.64Å; Y93-L103 HydrophobicContact CD1-CD2 3.99Å; Y93-L103 HydrophobicContact CD1-CG 4.5Å; Y93-L103 HydrophobicContact CE1-CD1 3.51Å; Y93-L103 HydrophobicContact CG-CD1 4.26Å; Y93-L103 HydrophobicContact CG-CD2 4.34Å; Y93-N129 HydrophobicContact CE1-CB 4.34Å; Y93-N129 WeakPolarHBondContact CE1-OD1 3.29Å; Y93-N129 PolarHBondContact OH-OD1 2.7Å
94K93.6Very high94.7Very high63 Ų6367.1 Ų67.127%0.27437%0.371SS..Hα-helixtrans-54.6-42.1174.9-72.3-177.4175.1-169.30111.3D76 L90 E91 K96 L97 L103D76-K94 VanDerWaalsContact CG-CE 3.5Å; D76-K94 PolarHBondContact O-NZ 3.19Å; D76-K94 WeakPolarHBondContact OD1-CE 3.34Å; D76-K94 IonicContact OD1-NZ 3.56Å; D76-K94 PolarHBondContact OD1-NZ 2.84Å; D76-K94 WeakPolarHBondContact OD2-CE 3.13Å; D76-K94 IonicContact OD2-NZ 2.68Å; L90-K94 HydrophobicContact CB-CD 4.48Å; L90-K94 WeakPolarHBondContact O-CG 3.27Å; L90-K94 PolarHBondContact O-N 3.32Å; E91-K94 PolarHBondContact O-N 2.8Å; K94-K96 PolarHBondContact O-N 3.32Å; K94-L97 WeakPolarHBondContact O-CB 3.35Å; K94-L97 PolarHBondContact O-N 3.06Å; K94-L103 HydrophobicContact CG-CB 3.9Å; K94-L103 HydrophobicContact CG-CD2 3.67Å; K94-L103 HydrophobicContact CG-CG 4.43Å
95G91.9Very high94.6Very high70 Ų7067 Ų6772%0.72237%0.37SS*.Hα-helixtrans-65.9-18.2177.500000115.3E91 Y93E91-G95 PolarHBondContact O-N 3.14Å; Y93-G95 PolarHBondContact O-N 3Å
96K91.7Very high94.6Very high118 Ų11868.8 Ų68.851%0.51338%0.384SS..THydrogen-bonded Turntrans-91.2-7.5176.8-69.9173.4-174.4172.90113.5E92 Y93 K94 T98E92-K96 WeakPolarHBondContact O-CG 3.17Å; E92-K96 PolarHBondContact O-N 3.09Å; E92-K96 WeakPolarHBondContact OE1-CE 3.18Å; E92-K96 IonicContact OE1-NZ 3.36Å; E92-K96 PolarHBondContact OE1-NZ 3.12Å; Y93-K96 PolarHBondContact O-N 2.79Å; K94-K96 PolarHBondContact O-N 3.32Å; K96-T98 PolarHBondContact O-N 2.77Å
97L91.7Very high94.7Very high41 Ų4164.7 Ų64.722%0.21536%0.361CS..  trans-74.2125.5178.7-62.2177.7000110.4Y93 K94 L103Y93-L97 HydrophobicContact CD2-CD2 4.47Å; Y93-L97 HydrophobicContact CE2-CD2 4.03Å; Y93-L97 PolarHBondContact O-N 2.71Å; K94-L97 WeakPolarHBondContact O-CB 3.35Å; K94-L97 PolarHBondContact O-N 3.06Å; L97-L103 HydrophobicContact CD1-CB 3.77Å; L97-L103 HydrophobicContact CD1-CD1 4.32Å
98T92.9Very high94.7Very high142 Ų14267.1 Ų67.187%0.87137%0.374SS*.  trans-115.6-1.3-177.560.30000113.6K96K96-T98 PolarHBondContact O-N 2.77Å
99D95Very high94.8Very high84 Ų8463.6 Ų63.645%0.44935%0.351SS..SBendtrans-93.3-0.7-175.561.32.8000113.7Q101 R131D99-Q101 PolarHBondContact O-N 3.36Å; D99-Q101 PolarHBondContact OD1-N 3Å; D99-Q101 VanDerWaalsContact OD1-N 3.09Å; D99-R131 IonicContact OD1-CZ 3.67Å; D99-R131 IonicContact OD1-NH1 3.43Å; D99-R131 PolarHBondContact OD1-NH1 2.8Å; D99-R131 IonicContact OD1-NH2 3.48Å; D99-R131 PolarHBondContact OD1-NH2 2.81Å; D99-R131 IonicContact OD2-CZ 3.6Å; D99-R131 IonicContact OD2-NH1 2.75Å; D99-R131 PolarHBondContact OD2-NH1 2.84Å; D99-R131 IonicContact OD2-NH2 3.93Å
100G92Very high94.9Very high74 Ų7469 Ų6976%0.76338%0.377SS*.SBendtrans67.88.6-178.400000114.3
101Q93.8Very high94.9Very high104 Ų10472.3 Ų72.349%0.48641%0.411SS..  trans-90151.2175.2-62.4-56.2-57.800110.2D99 R131D99-Q101 PolarHBondContact O-N 3.36Å; D99-Q101 PolarHBondContact OD1-N 3Å; D99-Q101 VanDerWaalsContact OD1-N 3.09Å; Q101-R131 VanDerWaalsContact C-NH2 3.29Å; Q101-R131 PolarHBondContact O-NH2 3.48Å
102P95Very high95Very high37 Ų3769.1 Ų69.124%0.2440%0.397CS..  trans-63.8156.6174.628.7-35.9000111.4D76 F105 R131D76-P102 HydrophobicContact CB-CB 3.71Å; P102-F105 HydrophobicContact CG-CD1 3.96Å; P102-F105 HydrophobicContact CG-CE1 4.19Å; P102-R131 PolarHBondContact O-NE 3.27Å; P102-R131 PolarHBondContact O-NH2 2.69Å
103L96.6Very high95.3Very high0 Ų066.7 Ų66.70%039%0.385CS..SBendtrans-70-43.6169.6179.657.4000110.1D76 L90 Y93 K94 L97 R130 R131D76-L103 WeakPolarHBondContact OD2-CB 3.39Å; D76-L103 PolarHBondContact OD2-N 3.48Å; L90-L103 HydrophobicContact CB-CD2 4.05Å; L90-L103 HydrophobicContact CD1-CD2 4.22Å; L90-L103 HydrophobicContact CD2-CD2 4.24Å; L90-L103 HydrophobicContact CG-CD2 4.4Å; Y93-L103 HydrophobicContact CD1-CD1 3.64Å; Y93-L103 HydrophobicContact CD1-CD2 3.99Å; Y93-L103 HydrophobicContact CD1-CG 4.5Å; Y93-L103 HydrophobicContact CE1-CD1 3.51Å; Y93-L103 HydrophobicContact CG-CD1 4.26Å; Y93-L103 HydrophobicContact CG-CD2 4.34Å; K94-L103 HydrophobicContact CG-CB 3.9Å; K94-L103 HydrophobicContact CG-CD2 3.67Å; K94-L103 HydrophobicContact CG-CG 4.43Å; L97-L103 HydrophobicContact CD1-CB 3.77Å; L97-L103 HydrophobicContact CD1-CD1 4.32Å; L103-R130 HydrophobicContact CD1-CB 4.01Å; L103-R130 HydrophobicContact CD1-CG 4.44Å; L103-R130 HydrophobicContact CD2-CG 4.25Å; L103-R130 HydrophobicContact CG-CB 3.87Å; L103-R130 HydrophobicContact CG-CG 3.91Å; L103-R130 VanDerWaalsContact O-CB 3.31Å; L103-R130 WeakPolarHBondContact O-CB 3.49Å; L103-R131 HydrophobicContact CD1-CG 4.29Å; L103-R131 WeakPolarHBondContact O-CG 3.41Å
104T97.7Very high95.4Very high0 Ų067.5 Ų67.50%041%0.407CS..SBendtrans-116.4119.3178.1-40.10000110Y73 D76 F107 R130Y73-T104 HydrophobicContact CD1-CG2 3.49Å; Y73-T104 VanDerWaalsContact CD1-CG2 3.49Å; Y73-T104 HydrophobicContact CD2-CG2 4.08Å; Y73-T104 HydrophobicContact CE1-CG2 3.75Å; Y73-T104 HydrophobicContact CE2-CG2 4.29Å; Y73-T104 HydrophobicContact CG-CG2 3.66Å; D76-T104 WeakPolarHBondContact CA-O 3.21Å; D76-T104 VanDerWaalsContact OD1-CB 3.26Å; D76-T104 WeakPolarHBondContact OD1-CB 3.33Å; D76-T104 PolarHBondContact OD1-N 2.78Å; D76-T104 PolarHBondContact OD1-OG1 2.87Å; T104-F107 HydrophobicContact CG2-CE1 3.84Å; T104-R130 WeakPolarHBondContact OG1-CG 3.22Å; T104-R130 PolarHBondContact OG1-NH1 3Å
105F96.6Very high95.3Very high114 Ų11468 Ų6850%0.541%0.407SS..  trans-68.5160.8173.3-61-77.6000111.8P102 F107P102-F105 HydrophobicContact CG-CD1 3.96Å; P102-F105 HydrophobicContact CG-CE1 4.19Å; F105-F107 WeakPolarHBondContact O-CD1 3.33Å
106D98.1Very high95.5Very high95 Ų9570.7 Ų70.751%0.50840%0.401SS..  trans-67.2132.1178.3-71.314000111.7Y73 K74 D75Y73-D106 VanDerWaalsContact O-CA 3.3Å; Y73-D106 WeakPolarHBondContact O-CA 3.23Å; K74-D106 WeakPolarHBondContact CA-OD1 3.44Å; D75-D106 PolarHBondContact N-OD1 3.01Å
107F98.3Very high95.8Very high28 Ų2870.3 Ų70.312%0.12340%0.399CS..EExtended strand (participates in β ladder)trans-161.5165.6172.470.5-94000110.9V71 A72 Y73 T104 F105 L112 F124 L126 R137V71-F107 HydrophobicContact CG1-CE2 4.48Å; A72-F107 CarbonylContact C-O 3.09Å; A72-F107 VanDerWaalsContact CA-O 3.23Å; A72-F107 WeakPolarHBondContact CA-O 3.26Å; Y73-F107 HydrophobicContact CD2-CD1 4.21Å; Y73-F107 AromaticContact CD2-CE1 3.34Å; Y73-F107 HydrophobicContact CD2-CE1 3.34Å; Y73-F107 HydrophobicContact CD2-CE2 4.13Å; Y73-F107 AromaticContact CD2-CZ 3.31Å; Y73-F107 HydrophobicContact CD2-CZ 3.31Å; Y73-F107 HydrophobicContact CE2-CE1 4.06Å; Y73-F107 AromaticContact CE2-CZ 3.79Å; Y73-F107 HydrophobicContact CE2-CZ 3.79Å; Y73-F107 HydrophobicContact CG-CD1 4.42Å; Y73-F107 AromaticContact CG-CE1 3.84Å; Y73-F107 HydrophobicContact CG-CE1 3.84Å; Y73-F107 HydrophobicContact CG-CZ 4.25Å; Y73-F107 PolarHBondContact N-O 3.05Å; Y73-F107 PolarHBondContact O-N 2.91Å; Y73-F107 VanDerWaalsContact O-N 3.12Å; T104-F107 HydrophobicContact CG2-CE1 3.84Å; F105-F107 WeakPolarHBondContact O-CD1 3.33Å; F107-L112 HydrophobicContact CB-CD1 4.22Å; F107-L112 HydrophobicContact CB-CD2 4.28Å; F107-L112 HydrophobicContact CB-CG 4.15Å; F107-L112 HydrophobicContact CD2-CD1 3.34Å; F107-L112 HydrophobicContact CD2-CG 4.1Å; F107-L112 HydrophobicContact CE2-CD1 3.86Å; F107-L112 HydrophobicContact CG-CD1 3.94Å; F107-L112 HydrophobicContact CG-CG 4.42Å; F107-F124 AromaticContact CE2-CE1 3.87Å; F107-F124 HydrophobicContact CE2-CE1 3.87Å; F107-F124 AromaticContact CE2-CZ 3.72Å; F107-F124 HydrophobicContact CE2-CZ 3.72Å; F107-F124 AromaticContact CZ-CE1 3.99Å; F107-F124 HydrophobicContact CZ-CE1 3.99Å; F107-F124 HydrophobicContact CZ-CZ 4.02Å; F107-L126 HydrophobicContact CZ-CD1 4.27Å; F107-L126 HydrophobicContact CZ-CD2 4.47Å; F107-R137 HydrophobicContact CE1-CG 4.13Å; F107-R137 HydrophobicContact CE2-CG 4.39Å; F107-R137 HydrophobicContact CZ-CG 4.05Å
108D98.3Very high96.2Very high62 Ų6268.4 Ų68.433%0.33239%0.39SS..EExtended strand (participates in β ladder)trans-140.7169.1159.659.436.3000109.9V71 A72 Q110 G111 L112V71-D108 VanDerWaalsContact O-CA 3.32Å; V71-D108 WeakPolarHBondContact O-CA 3.45Å; A72-D108 HydrophobicContact CB-CB 3.79Å; D108-Q110 PolarHBondContact O-N 3.22Å; D108-Q110 PolarHBondContact OD1-N 2.94Å; D108-G111 PolarHBondContact O-N 3.41Å; D108-G111 PolarHBondContact OD1-N 2.82Å; D108-L112 WeakPolarHBondContact O-CG 3.44Å; D108-L112 PolarHBondContact O-N 2.75Å
109L98.2Very high96.4Very high2 Ų263.8 Ų63.81%0.0136%0.362CS..Hα-helixtrans-60.3-32.3-179.3-62-176.6000112.4V71 L112 F113 Y115 V118 F124 M141V71-L109 HydrophobicContact CB-CD1 4.17Å; V71-L109 HydrophobicContact CB-CD2 4.23Å; V71-L109 HydrophobicContact CB-CG 3.99Å; V71-L109 HydrophobicContact CG2-CD1 4.28Å; V71-L109 PolarHBondContact O-N 2.79Å; L109-L112 PolarHBondContact O-N 2.89Å; L109-F113 PolarHBondContact O-N 3.42Å; L109-Y115 CarbonylContact C-O 3.56Å; L109-Y115 HydrophobicContact CB-CD2 4.4Å; L109-Y115 HydrophobicContact CB-CE2 4.26Å; L109-Y115 WeakPolarHBondContact CB-O 3.49Å; L109-Y115 HydrophobicContact CD1-CE2 4.47Å; L109-V118 HydrophobicContact CD1-CG2 3.72Å; L109-F124 HydrophobicContact CD2-CD1 4.47Å; L109-F124 HydrophobicContact CD2-CD2 3.9Å; L109-F124 HydrophobicContact CD2-CE2 3.98Å; L109-F124 HydrophobicContact CD2-CG 4.15Å; L109-F124 HydrophobicContact CD2-CZ 4.31Å; L109-M141 HydrophobicContact CD1-CE 3.86Å; L109-M141 HydrophobicContact CD2-CE 3.59Å; L109-M141 HydrophobicContact CG-CE 4.3Å
110Q96.6Very high96.5Very high125 Ų12566.8 Ų66.858%0.58438%0.378SS*.Hα-helixtrans-69.6-43.8-179.6-174.4174.430.900111.2D108 L112 G114 Y115D108-Q110 PolarHBondContact O-N 3.22Å; D108-Q110 PolarHBondContact OD1-N 2.94Å; Q110-L112 VanDerWaalsContact C-N 3.33Å; Q110-G114 WeakPolarHBondContact O-CA 3.38Å; Q110-G114 PolarHBondContact O-N 3.1Å; Q110-Y115 VanDerWaalsContact CA-O 3.25Å; Q110-Y115 WeakPolarHBondContact CA-O 3.33Å; Q110-Y115 PolarHBondContact N-O 2.93Å
111G97.1Very high96.8Very high69 Ų6965.2 Ų65.271%0.71136%0.362SS*.Hα-helixtrans-68.5-31176.900000113D108D108-G111 PolarHBondContact O-N 3.41Å; D108-G111 PolarHBondContact OD1-N 2.82Å
112L97Very high97Very high62 Ų6262.6 Ų62.633%0.32535%0.349SS..Hα-helixtrans-80.2-44.4177.2-68.1177.1000113.2F107 D108 L109 Q110 F124 R137F107-L112 HydrophobicContact CB-CD1 4.22Å; F107-L112 HydrophobicContact CB-CD2 4.28Å; F107-L112 HydrophobicContact CB-CG 4.15Å; F107-L112 HydrophobicContact CD2-CD1 3.34Å; F107-L112 HydrophobicContact CD2-CG 4.1Å; F107-L112 HydrophobicContact CE2-CD1 3.86Å; F107-L112 HydrophobicContact CG-CD1 3.94Å; F107-L112 HydrophobicContact CG-CG 4.42Å; D108-L112 WeakPolarHBondContact O-CG 3.44Å; D108-L112 PolarHBondContact O-N 2.75Å; L109-L112 PolarHBondContact O-N 2.89Å; Q110-L112 VanDerWaalsContact C-N 3.33Å; L112-F124 HydrophobicContact CD1-CZ 4.46Å; L112-R137 HydrophobicContact CD1-CB 4.4Å; L112-R137 HydrophobicContact CD1-CG 4.13Å
113F95.7Very high97.2Very high67 Ų6760.8 Ų60.829%0.29434%0.338SS..Hα-helixtrans-132.5-2.5-165.6-53.9-62.1000115L109 Y115 F124 G136L109-F113 PolarHBondContact O-N 3.42Å; F113-Y115 VanDerWaalsContact C-N 3.34Å; F113-Y115 HydrophobicContact CB-CD1 3.79Å; F113-Y115 HydrophobicContact CB-CE1 3.23Å; F113-Y115 HydrophobicContact CB-CE2 4.21Å; F113-Y115 HydrophobicContact CB-CG 4.49Å; F113-Y115 VanDerWaalsContact CB-CZ 3.46Å; F113-Y115 HydrophobicContact CD2-CE2 4.42Å; F113-Y115 AromaticContact CD2-CZ 3.89Å; F113-Y115 WeakPolarHBondContact CD2-OH 3.43Å; F113-Y115 HydrophobicContact CG-CE1 4.06Å; F113-Y115 AromaticContact CG-CZ 3.89Å; F113-Y115 PolarHBondContact O-N 3.28Å; F113-F124 HydrophobicContact CE2-CE2 4.17Å; F113-G136 WeakPolarHBondContact CZ-O 3.4Å
114G94.7Very high97.3Very high60 Ų6060.8 Ų60.862%0.61934%0.338SS*.SBendtrans80.66.8177.400000115.4Q110Q110-G114 WeakPolarHBondContact O-CA 3.38Å; Q110-G114 PolarHBondContact O-N 3.1Å
115Y92.7Very high97.3Very high73 Ų7360.8 Ų60.829%0.28634%0.338SS..  trans-125.2152174.455.9-106000111.7L109 Q110 F113 K117 M141L109-Y115 CarbonylContact C-O 3.56Å; L109-Y115 HydrophobicContact CB-CD2 4.4Å; L109-Y115 HydrophobicContact CB-CE2 4.26Å; L109-Y115 WeakPolarHBondContact CB-O 3.49Å; L109-Y115 HydrophobicContact CD1-CE2 4.47Å; Q110-Y115 VanDerWaalsContact CA-O 3.25Å; Q110-Y115 WeakPolarHBondContact CA-O 3.33Å; Q110-Y115 PolarHBondContact N-O 2.93Å; F113-Y115 VanDerWaalsContact C-N 3.34Å; F113-Y115 HydrophobicContact CB-CD1 3.79Å; F113-Y115 HydrophobicContact CB-CE1 3.23Å; F113-Y115 HydrophobicContact CB-CE2 4.21Å; F113-Y115 HydrophobicContact CB-CG 4.49Å; F113-Y115 VanDerWaalsContact CB-CZ 3.46Å; F113-Y115 HydrophobicContact CD2-CE2 4.42Å; F113-Y115 AromaticContact CD2-CZ 3.89Å; F113-Y115 WeakPolarHBondContact CD2-OH 3.43Å; F113-Y115 HydrophobicContact CG-CE1 4.06Å; F113-Y115 AromaticContact CG-CZ 3.89Å; F113-Y115 PolarHBondContact O-N 3.28Å; Y115-K117 WeakPolarHBondContact CD2-O 3.41Å; Y115-K117 WeakPolarHBondContact CE2-O 3.35Å; Y115-M141 HydrophobicContact CE2-CE 3.56Å; Y115-M141 WeakPolarHBondContact OH-CE 3.39Å; Y115-M141 WeakPolarHBondContact OH-CG 3.3Å
116E96.2Very high97.4Very high127 Ų12755.4 Ų55.459%0.59331%0.314SS*.SBendtrans-80.3-33.1-171.3-166.9-171.9165.400113.3T70T70-E116 HydrophobicContact CG2-CG 3.92Å; T70-E116 WeakPolarHBondContact CG2-O 3.37Å
117K98.5Very high97.4Very high110 Ų11050.9 Ų50.948%0.47829%0.29SS..SBendtrans-126.1150.7-168.3-68.9177.1175.5-170.40112.6G68 D69 T70 Y115 P119G68-K117 WeakPolarHBondContact O-CD 3.39Å; D69-K117 CarbonylContact O-C 3.5Å; D69-K117 WeakPolarHBondContact O-CA 3.32Å; T70-K117 HydrophobicContact CG2-CG 3.74Å; Y115-K117 WeakPolarHBondContact CD2-O 3.41Å; Y115-K117 WeakPolarHBondContact CE2-O 3.35Å; K117-P119 WeakPolarHBondContact O-CD 3.28Å
118V98.5Very high97.4Very high2 Ų249.5 Ų49.51%0.01228%0.284CS..PPolyproline II helixtrans-56.7125.7166.1-178.20000108.9L66 G68 D69 V71 L109 Q122 F124 M141L66-V118 WeakPolarHBondContact O-CB 3.3Å; G68-V118 PolarHBondContact N-O 3.02Å; D69-V118 HydrophobicContact CB-CG2 4.28Å; D69-V118 PolarHBondContact O-N 2.82Å; V71-V118 HydrophobicContact CG2-CG2 4.38Å; L109-V118 HydrophobicContact CD1-CG2 3.72Å; V118-Q122 HydrophobicContact CG1-CB 4.42Å; V118-Q122 WeakPolarHBondContact CG1-O 3.18Å; V118-F124 HydrophobicContact CG2-CB 3.98Å; V118-M141 HydrophobicContact CB-CE 4.43Å; V118-M141 HydrophobicContact CG1-CE 4.49Å; V118-M141 HydrophobicContact CG1-SD 4.1Å; V118-M141 HydrophobicContact CG2-CE 4.02Å; V118-M141 HydrophobicContact CG2-SD 4.42Å
119P98Very high97.3Very high44 Ų4446.8 Ų46.829%0.28627%0.27SS..PPolyproline II helixtrans-60.5156.9179.2-25.636.1000113.6K117 G121 Q122K117-P119 WeakPolarHBondContact O-CD 3.28Å; P119-G121 PolarHBondContact O-N 2.88Å; P119-Q122 HydrophobicContact CB-CB 4.34Å; P119-Q122 HydrophobicContact CB-CG 4.28Å; P119-Q122 PolarHBondContact O-N 2.81Å; P119-Q122 VanDerWaalsContact O-N 3.15Å
120D97.9Very high97.3Very high147 Ų14746.8 Ų46.879%0.78627%0.27SS*.THydrogen-bonded Turntrans-57.3134.4175.6-69.9-17.9000111.3Q122D120-Q122 PolarHBondContact O-N 3.21Å
121G97.5Very high97.2Very high41 Ų4144.5 Ų44.542%0.42326%0.255SS..THydrogen-bonded Turntrans71.47.218000000115.1P119 Q144P119-G121 PolarHBondContact O-N 2.88Å; G121-Q144 VanDerWaalsContact O-CB 3.25Å; G121-Q144 WeakPolarHBondContact O-CB 3.23Å; G121-Q144 PolarHBondContact O-N 2.78Å
122Q98.3Very high97.1Very high49 Ų4946.3 Ų46.323%0.22925%0.248CC..EExtended strand (participates in β ladder)trans-115.5161.9177.2-61.2-164.4-28.200112.4P67 V118 P119 D120 M141 I142 D143P67-Q122 WeakPolarHBondContact CD-O 3.44Å; P67-Q122 WeakPolarHBondContact CG-O 3.45Å; V118-Q122 HydrophobicContact CG1-CB 4.42Å; V118-Q122 WeakPolarHBondContact CG1-O 3.18Å; P119-Q122 HydrophobicContact CB-CB 4.34Å; P119-Q122 HydrophobicContact CB-CG 4.28Å; P119-Q122 PolarHBondContact O-N 2.81Å; P119-Q122 VanDerWaalsContact O-N 3.15Å; D120-Q122 PolarHBondContact O-N 3.21Å; Q122-M141 HydrophobicContact CB-CB 4.06Å; Q122-I142 CarbonylContact C-O 3.5Å; Q122-I142 VanDerWaalsContact CA-O 3.26Å; Q122-I142 WeakPolarHBondContact CA-O 3.38Å; Q122-D143 WeakPolarHBondContact CG-OD1 3.33Å; Q122-D143 PolarHBondContact NE2-OD1 3.5Å
123L98.6Very high97.1Very high0 Ų043.5 Ų43.50%023%0.234CC..EExtended strand (participates in β ladder)trans-123.7150.7177.1-53.9170.8000109.5I41 V63 G65 L66 M141 I142 Q144 I147I41-L123 HydrophobicContact CG2-CD1 3.93Å; V63-L123 HydrophobicContact CG1-CD2 4.19Å; V63-L123 HydrophobicContact CG2-CD1 4.17Å; G65-L123 WeakPolarHBondContact O-CA 3.3Å; L66-L123 HydrophobicContact CD2-CD2 3.83Å; L123-M141 WeakPolarHBondContact O-CA 3.36Å; L123-M141 VanDerWaalsContact O-SD 3.42Å; L123-I142 HydrophobicContact CB-CG1 4Å; L123-I142 PolarHBondContact N-O 2.77Å; L123-I142 WeakPolarHBondContact O-CD1 3.47Å; L123-I142 VanDerWaalsContact O-CG1 3.31Å; L123-I142 WeakPolarHBondContact O-CG1 3.46Å; L123-I142 PolarHBondContact O-N 3.39Å; L123-Q144 HydrophobicContact CD1-CB 4.31Å; L123-Q144 HydrophobicContact CD1-CG 4.2Å; L123-Q144 HydrophobicContact CG-CB 4.2Å; L123-Q144 HydrophobicContact CG-CG 4.43Å; L123-I147 HydrophobicContact CD1-CD1 4Å; L123-I147 HydrophobicContact CD1-CG1 4.01Å
124F98.5Very high97.1Very high0 Ų044.1 Ų44.10%024%0.236CC..EExtended strand (participates in β ladder)trans-104.7124.4165-176.4-109.1000108.7I64 G65 V71 F107 L109 L112 F113 V118 L126 G136 R137 M141I64-F124 HydrophobicContact CB-CD1 4.18Å; I64-F124 HydrophobicContact CG2-CD1 4.39Å; I64-F124 PolarHBondContact N-O 3.05Å; G65-F124 PolarHBondContact N-O 3.27Å; G65-F124 PolarHBondContact O-N 3.31Å; V71-F124 HydrophobicContact CB-CD1 4.46Å; V71-F124 HydrophobicContact CG1-CD1 4.03Å; V71-F124 HydrophobicContact CG1-CE1 4.05Å; V71-F124 HydrophobicContact CG2-CD1 4.42Å; F107-F124 AromaticContact CE2-CE1 3.87Å; F107-F124 HydrophobicContact CE2-CE1 3.87Å; F107-F124 AromaticContact CE2-CZ 3.72Å; F107-F124 HydrophobicContact CE2-CZ 3.72Å; F107-F124 AromaticContact CZ-CE1 3.99Å; F107-F124 HydrophobicContact CZ-CE1 3.99Å; F107-F124 HydrophobicContact CZ-CZ 4.02Å; L109-F124 HydrophobicContact CD2-CD1 4.47Å; L109-F124 HydrophobicContact CD2-CD2 3.9Å; L109-F124 HydrophobicContact CD2-CE2 3.98Å; L109-F124 HydrophobicContact CD2-CG 4.15Å; L109-F124 HydrophobicContact CD2-CZ 4.31Å; L112-F124 HydrophobicContact CD1-CZ 4.46Å; F113-F124 HydrophobicContact CE2-CE2 4.17Å; V118-F124 HydrophobicContact CG2-CB 3.98Å; F124-L126 HydrophobicContact CE1-CD1 4.3Å; F124-L126 HydrophobicContact CE1-CD2 3.74Å; F124-L126 HydrophobicContact CE1-CG 3.93Å; F124-L126 HydrophobicContact CZ-CD2 3.79Å; F124-L126 HydrophobicContact CZ-CG 4.49Å; F124-G136 WeakPolarHBondContact CE2-O 3.06Å; F124-R137 HydrophobicContact CZ-CG 4.03Å; F124-M141 HydrophobicContact CB-CE 4.02Å; F124-M141 HydrophobicContact CB-SD 3.62Å; F124-M141 HydrophobicContact CD2-CE 3.81Å; F124-M141 HydrophobicContact CD2-SD 3.77Å; F124-M141 HydrophobicContact CG-CE 4.26Å; F124-M141 HydrophobicContact CG-SD 4.18Å
125V98.7Very high97.3Very high0 Ų041.2 Ų41.20%021%0.206CC..EExtended strand (participates in β ladder)trans-120.9148.8-177-60.20000111.5V47 F49 K61 R62 V63 G136 I142V47-V125 HydrophobicContact CG2-CG1 4.33Å; F49-V125 HydrophobicContact CE1-CG2 3.98Å; F49-V125 HydrophobicContact CZ-CG2 3.92Å; K61-V125 HydrophobicContact CB-CB 3.69Å; K61-V125 HydrophobicContact CB-CG1 4.44Å; K61-V125 HydrophobicContact CB-CG2 3.6Å; K61-V125 HydrophobicContact CG-CG2 3.89Å; R62-V125 CarbonylContact O-C 3.53Å; R62-V125 WeakPolarHBondContact O-CA 3.49Å; R62-V125 WeakPolarHBondContact O-CB 3.4Å; V63-V125 HydrophobicContact CG2-CG1 4.11Å; V125-G136 VanDerWaalsContact O-CA 3.29Å; V125-G136 WeakPolarHBondContact O-CA 3.49Å; V125-G136 PolarHBondContact O-N 3.14Å; V125-I142 HydrophobicContact CB-CD1 3.83Å; V125-I142 HydrophobicContact CG1-CD1 3.53Å; V125-I142 HydrophobicContact CG1-CG1 3.87Å; V125-I142 HydrophobicContact CG2-CD1 3.3Å; V125-I142 HydrophobicContact CG2-CG1 4.31Å
126L98.6Very high97.5Very high0 Ų037.8 Ų37.80%019%0.193CC..EExtended strand (participates in β ladder)trans-125.2151.7172.5-64.3-178.1000110R62 I64 Y73 F107 F124 D135 R137R62-L126 WeakPolarHBondContact CB-O 3.31Å; R62-L126 PolarHBondContact N-O 2.94Å; R62-L126 PolarHBondContact O-N 3.23Å; I64-L126 HydrophobicContact CB-CG 4.49Å; I64-L126 HydrophobicContact CG1-CB 3.86Å; I64-L126 HydrophobicContact CG1-CD1 3.86Å; I64-L126 HydrophobicContact CG1-CG 3.75Å; Y73-L126 HydrophobicContact CE2-CD1 3.76Å; F107-L126 HydrophobicContact CZ-CD1 4.27Å; F107-L126 HydrophobicContact CZ-CD2 4.47Å; F124-L126 HydrophobicContact CE1-CD1 4.3Å; F124-L126 HydrophobicContact CE1-CD2 3.74Å; F124-L126 HydrophobicContact CE1-CG 3.93Å; F124-L126 HydrophobicContact CZ-CD2 3.79Å; F124-L126 HydrophobicContact CZ-CG 4.49Å; L126-D135 WeakPolarHBondContact CD2-OD1 3.41Å; L126-R137 HydrophobicContact CD2-CG 3.76Å
127G98.2Very high97.5Very high0 Ų033.9 Ų33.90%017%0.173CC..  trans-83.2151.7162.900000110.5N129 R130 S133 D135G127-N129 PolarHBondContact O-N 3.36Å; G127-R130 WeakPolarHBondContact O-CD 3.44Å; G127-R130 PolarHBondContact O-NE 2.84Å; G127-S133 VanDerWaalsContact CA-OG 3.23Å; G127-S133 WeakPolarHBondContact CA-OG 3.45Å; G127-S133 PolarHBondContact N-OG 3.11Å; G127-D135 PolarHBondContact N-OD2 2.91Å
128D97.6Very high97.4Very high0 Ų034.3 Ų34.30%018%0.179CC..SBendtrans-69.9-27.7178.4-68.4-4.7000111S22 M23 K24 N26 R62 L90 R130S22-D128 PolarHBondContact O-N 2.87Å; M23-D128 HydrophobicContact CE-CB 4.23Å; K24-D128 CarbonylContact O-C 3.27Å; N26-D128 WeakPolarHBondContact CB-OD2 3.17Å; N26-D128 PolarHBondContact ND2-OD2 2.73Å; R62-D128 IonicContact CZ-OD1 2.67Å; R62-D128 IonicContact CZ-OD2 3.63Å; R62-D128 IonicContact NE-OD1 3.56Å; R62-D128 PolarHBondContact NE-OD1 3.46Å; R62-D128 IonicContact NE-OD2 2.67Å; R62-D128 PolarHBondContact NE-OD2 2.73Å; R62-D128 IonicContact NH2-OD1 3.17Å; R62-D128 IonicContact NH2-OD2 3.09Å; R62-D128 PolarHBondContact NH2-OD2 2.88Å; L90-D128 HydrophobicContact CD2-CB 4.11Å; L90-D128 WeakPolarHBondContact CD2-O 3.43Å; D128-R130 VanDerWaalsContact C-N 3.28Å; D128-R130 PolarHBondContact O-N 3.48Å
129N96.5Very high97.3Very high5 Ų535.8 Ų35.83%0.02719%0.186CC..SBendtrans-83.173.3168.5-167.5-17.9000111.1D21 S22 K24 Y93 G127 R131 I132 S133D21-N129 WeakPolarHBondContact O-CB 3.34Å; D21-N129 PolarHBondContact O-ND2 3.1Å; S22-N129 WeakPolarHBondContact O-CB 3.4Å; S22-N129 PolarHBondContact O-N 2.91Å; K24-N129 WeakPolarHBondContact O-CB 3.29Å; K24-N129 PolarHBondContact O-N 2.83Å; Y93-N129 HydrophobicContact CE1-CB 4.34Å; Y93-N129 WeakPolarHBondContact CE1-OD1 3.29Å; Y93-N129 PolarHBondContact OH-OD1 2.7Å; G127-N129 PolarHBondContact O-N 3.36Å; N129-R131 PolarHBondContact O-N 2.89Å; N129-I132 PolarHBondContact O-N 3.34Å; N129-S133 WeakPolarHBondContact O-CB 3.42Å; N129-S133 PolarHBondContact O-N 3.08Å
130R97.3Very high97.3Very high2 Ų234.1 Ų34.11%0.00818%0.177CC..THydrogen-bonded Turntrans-54.5-28-170.9-60.8-70.4171.487.1-9.1115Y73 E87 L90 L103 T104 G127 D128 R137Y73-R130 PolarHBondContact OH-NH1 3.22Å; Y73-R130 PolarHBondContact OH-NH2 3.27Å; E87-R130 IonicContact OE1-CZ 2.7Å; E87-R130 IonicContact OE1-NH1 3.07Å; E87-R130 IonicContact OE1-NH2 3.44Å; E87-R130 PolarHBondContact OE1-NH2 2.79Å; E87-R130 IonicContact OE2-NH1 2.57Å; E87-R130 PolarHBondContact OE2-NH1 2.96Å; E87-R130 IonicContact OE2-NH2 2.91Å; L90-R130 VanDerWaalsContact CD1-CZ 3.48Å; L103-R130 HydrophobicContact CD1-CB 4.01Å; L103-R130 HydrophobicContact CD1-CG 4.44Å; L103-R130 HydrophobicContact CD2-CG 4.25Å; L103-R130 HydrophobicContact CG-CB 3.87Å; L103-R130 HydrophobicContact CG-CG 3.91Å; L103-R130 VanDerWaalsContact O-CB 3.31Å; L103-R130 WeakPolarHBondContact O-CB 3.49Å; T104-R130 WeakPolarHBondContact OG1-CG 3.22Å; T104-R130 PolarHBondContact OG1-NH1 3Å; G127-R130 WeakPolarHBondContact O-CD 3.44Å; G127-R130 PolarHBondContact O-NE 2.84Å; D128-R130 VanDerWaalsContact C-N 3.28Å; D128-R130 PolarHBondContact O-N 3.48Å; R130-R137 PolarHBondContact O-NH1 3.39Å; R130-R137 PolarHBondContact O-NH2 3.35Å
131R95.6Very high97.2Very high76 Ų7628.3 Ų28.329%0.28715%0.146SC..THydrogen-bonded Turntrans-85.1-19.8-178.2-67.4179.2178.7-171.72.7113.9D99 Q101 P102 L103 N129D99-R131 IonicContact OD1-CZ 3.67Å; D99-R131 IonicContact OD1-NH1 3.43Å; D99-R131 PolarHBondContact OD1-NH1 2.8Å; D99-R131 IonicContact OD1-NH2 3.48Å; D99-R131 PolarHBondContact OD1-NH2 2.81Å; D99-R131 IonicContact OD2-CZ 3.6Å; D99-R131 IonicContact OD2-NH1 2.75Å; D99-R131 PolarHBondContact OD2-NH1 2.84Å; D99-R131 IonicContact OD2-NH2 3.93Å; Q101-R131 VanDerWaalsContact C-NH2 3.29Å; Q101-R131 PolarHBondContact O-NH2 3.48Å; P102-R131 PolarHBondContact O-NE 3.27Å; P102-R131 PolarHBondContact O-NH2 2.69Å; L103-R131 HydrophobicContact CD1-CG 4.29Å; L103-R131 WeakPolarHBondContact O-CG 3.41Å; N129-R131 PolarHBondContact O-N 2.89Å
132I94Very high97.2Very high107 Ų10727 Ų2755%0.54913%0.129SC..THydrogen-bonded Turntrans-116.8-27.4-173.8-67.3165.3000111.7N129 K134N129-I132 PolarHBondContact O-N 3.34Å; I132-K134 PolarHBondContact O-N 3.25Å
133S97.1Very high97.2Very high4 Ų427 Ų273%0.02813%0.13CC..  trans-63.2125.5-174.51740000112.6K61 G127 N129 D135K61-S133 WeakPolarHBondContact CE-OG 3.02Å; G127-S133 VanDerWaalsContact CA-OG 3.23Å; G127-S133 WeakPolarHBondContact CA-OG 3.45Å; G127-S133 PolarHBondContact N-OG 3.11Å; N129-S133 WeakPolarHBondContact O-CB 3.42Å; N129-S133 PolarHBondContact O-N 3.08Å; S133-D135 WeakPolarHBondContact CB-OD2 3.45Å; S133-D135 PolarHBondContact O-N 3.31Å; S133-D135 WeakPolarHBondContact OG-CB 2.99Å; S133-D135 PolarHBondContact OG-OD2 2.78Å
134K96.3Very high97.1Very high79 Ų7930.6 Ų30.634%0.34315%0.147SC..  trans-78.9102.8159.3-176.9170.4-177.5169.10108.6D53 K61 I132 I138 I139D53-K134 IonicContact OD1-NZ 2.63Å; D53-K134 VanDerWaalsContact OD2-CE 3.22Å; D53-K134 WeakPolarHBondContact OD2-CE 3.23Å; D53-K134 IonicContact OD2-NZ 3.51Å; D53-K134 PolarHBondContact OD2-NZ 2.92Å; K61-K134 WeakPolarHBondContact CE-O 3.38Å; I132-K134 PolarHBondContact O-N 3.25Å; K134-I138 HydrophobicContact CG-CB 4.4Å; K134-I138 HydrophobicContact CG-CG2 4.32Å; K134-I139 HydrophobicContact CD-CG2 4.19Å; K134-I139 HydrophobicContact CG-CG2 3.66Å
135D98Very high97Very high0 Ų038.3 Ų38.30%018%0.181CC..  trans-139.3-162.4-175.157.640.2000111.4K61 L126 G127 S133 R137 I138 I139K61-D135 HydrophobicContact CD-CB 3.88Å; L126-D135 WeakPolarHBondContact CD2-OD1 3.41Å; G127-D135 PolarHBondContact N-OD2 2.91Å; S133-D135 WeakPolarHBondContact CB-OD2 3.45Å; S133-D135 PolarHBondContact O-N 3.31Å; S133-D135 WeakPolarHBondContact OG-CB 2.99Å; S133-D135 PolarHBondContact OG-OD2 2.78Å; D135-R137 PolarHBondContact O-N 2.89Å; D135-R137 IonicContact OD1-CZ 3.5Å; D135-R137 PolarHBondContact OD1-N 3.27Å; D135-R137 IonicContact OD1-NE 3.59Å; D135-R137 PolarHBondContact OD1-NE 3.44Å; D135-R137 IonicContact OD1-NH2 2.66Å; D135-R137 PolarHBondContact OD1-NH2 3.07Å; D135-R137 IonicContact OD2-CZ 2.61Å; D135-R137 IonicContact OD2-NE 2.96Å; D135-R137 IonicContact OD2-NH2 3.52Å; D135-R137 PolarHBondContact OD2-NH2 2.92Å; D135-I138 PolarHBondContact O-N 3.16Å; D135-I139 WeakPolarHBondContact O-CG1 3.34Å; D135-I139 PolarHBondContact O-N 2.86Å
136G97.5Very high96.9Very high0 Ų042 Ų420%020%0.2CC..Hα-helixtrans-55.8-20.2-171.700000114.5F113 F124 V125 I138 G140F113-G136 WeakPolarHBondContact CZ-O 3.4Å; F124-G136 WeakPolarHBondContact CE2-O 3.06Å; V125-G136 VanDerWaalsContact O-CA 3.29Å; V125-G136 WeakPolarHBondContact O-CA 3.49Å; V125-G136 PolarHBondContact O-N 3.14Å; G136-I138 VanDerWaalsContact C-N 3.26Å; G136-I138 PolarHBondContact O-N 3.02Å; G136-G140 WeakPolarHBondContact CA-O 3.41Å; G136-G140 VanDerWaalsContact O-CA 3.29Å; G136-G140 WeakPolarHBondContact O-CA 3.29Å; G136-G140 PolarHBondContact O-N 2.84Å; G136-G140 VanDerWaalsContact O-N 3.1Å
137R97.5Very high96.8Very high46 Ų4643.3 Ų43.317%0.17421%0.207CC..Hα-helixtrans-68.1-23.7172.9-64.8168.4-66.4165.63113.7F107 L112 F124 L126 R130 D135F107-R137 HydrophobicContact CE1-CG 4.13Å; F107-R137 HydrophobicContact CE2-CG 4.39Å; F107-R137 HydrophobicContact CZ-CG 4.05Å; L112-R137 HydrophobicContact CD1-CB 4.4Å; L112-R137 HydrophobicContact CD1-CG 4.13Å; F124-R137 HydrophobicContact CZ-CG 4.03Å; L126-R137 HydrophobicContact CD2-CG 3.76Å; R130-R137 PolarHBondContact O-NH1 3.39Å; R130-R137 PolarHBondContact O-NH2 3.35Å; D135-R137 PolarHBondContact O-N 2.89Å; D135-R137 IonicContact OD1-CZ 3.5Å; D135-R137 PolarHBondContact OD1-N 3.27Å; D135-R137 IonicContact OD1-NE 3.59Å; D135-R137 PolarHBondContact OD1-NE 3.44Å; D135-R137 IonicContact OD1-NH2 2.66Å; D135-R137 PolarHBondContact OD1-NH2 3.07Å; D135-R137 IonicContact OD2-CZ 2.61Å; D135-R137 IonicContact OD2-NE 2.96Å; D135-R137 IonicContact OD2-NH2 3.52Å; D135-R137 PolarHBondContact OD2-NH2 2.92Å
138I96.2Very high96.7Very high118 Ų11846.8 Ų46.861%0.60523%0.225SC*.Hα-helixtrans-113.1-45-178-58.6177.8000110.6K134 D135 G136K134-I138 HydrophobicContact CG-CB 4.4Å; K134-I138 HydrophobicContact CG-CG2 4.32Å; D135-I138 PolarHBondContact O-N 3.16Å; G136-I138 VanDerWaalsContact C-N 3.26Å; G136-I138 PolarHBondContact O-N 3.02Å
139I96.1Very high96.7Very high33 Ų3347 Ų4717%0.16923%0.227CC..Hα-helixtrans-88.2-11.2-175.476-174.2000113.2F49 P52 Y59 K134 D135F49-I139 HydrophobicContact CE2-CD1 3.95Å; F49-I139 HydrophobicContact CZ-CD1 4.03Å; P52-I139 HydrophobicContact CG-CB 3.91Å; P52-I139 HydrophobicContact CG-CD1 4.18Å; P52-I139 HydrophobicContact CG-CG1 4.41Å; P52-I139 HydrophobicContact CG-CG2 4.28Å; Y59-I139 HydrophobicContact CD2-CD1 4.18Å; Y59-I139 HydrophobicContact CE2-CD1 4.45Å; K134-I139 HydrophobicContact CD-CG2 4.19Å; K134-I139 HydrophobicContact CG-CG2 3.66Å; D135-I139 WeakPolarHBondContact O-CG1 3.34Å; D135-I139 PolarHBondContact O-N 2.86Å
140G96.6Very high96.7Very high9 Ų946.9 Ų46.99%0.09323%0.226CC..  trans79.6-150.1-176.300000113.1G136G136-G140 WeakPolarHBondContact CA-O 3.41Å; G136-G140 VanDerWaalsContact O-CA 3.29Å; G136-G140 WeakPolarHBondContact O-CA 3.29Å; G136-G140 PolarHBondContact O-N 2.84Å; G136-G140 VanDerWaalsContact O-N 3.1Å
141M96.9Very high96.7Very high26 Ų2646.9 Ų46.913%0.12823%0.226CC..  trans-85.3159-176.8-60.3-62.3178.200111.6L109 Y115 V118 Q122 L123 F124L109-M141 HydrophobicContact CD1-CE 3.86Å; L109-M141 HydrophobicContact CD2-CE 3.59Å; L109-M141 HydrophobicContact CG-CE 4.3Å; Y115-M141 HydrophobicContact CE2-CE 3.56Å; Y115-M141 WeakPolarHBondContact OH-CE 3.39Å; Y115-M141 WeakPolarHBondContact OH-CG 3.3Å; V118-M141 HydrophobicContact CB-CE 4.43Å; V118-M141 HydrophobicContact CG1-CE 4.49Å; V118-M141 HydrophobicContact CG1-SD 4.1Å; V118-M141 HydrophobicContact CG2-CE 4.02Å; V118-M141 HydrophobicContact CG2-SD 4.42Å; Q122-M141 HydrophobicContact CB-CB 4.06Å; L123-M141 WeakPolarHBondContact O-CA 3.36Å; L123-M141 VanDerWaalsContact O-SD 3.42Å; F124-M141 HydrophobicContact CB-CE 4.02Å; F124-M141 HydrophobicContact CB-SD 3.62Å; F124-M141 HydrophobicContact CD2-CE 3.81Å; F124-M141 HydrophobicContact CD2-SD 3.77Å; F124-M141 HydrophobicContact CG-CE 4.26Å; F124-M141 HydrophobicContact CG-SD 4.18Å
142I97.2Very high96.6Very high14 Ų1446.4 Ų46.47%0.07223%0.226CC..EExtended strand (participates in β ladder)trans-124.8133.1-178.338.4-82.8000108.3F49 Q122 L123 V125 Q144F49-I142 HydrophobicContact CD2-CG2 3.63Å; F49-I142 HydrophobicContact CE1-CG2 4.46Å; F49-I142 HydrophobicContact CE2-CG2 3.5Å; F49-I142 VanDerWaalsContact CE2-CG2 3.5Å; F49-I142 HydrophobicContact CG-CG2 4.21Å; F49-I142 HydrophobicContact CZ-CG2 3.94Å; Q122-I142 CarbonylContact C-O 3.5Å; Q122-I142 VanDerWaalsContact CA-O 3.26Å; Q122-I142 WeakPolarHBondContact CA-O 3.38Å; L123-I142 HydrophobicContact CB-CG1 4Å; L123-I142 PolarHBondContact N-O 2.77Å; L123-I142 WeakPolarHBondContact O-CD1 3.47Å; L123-I142 VanDerWaalsContact O-CG1 3.31Å; L123-I142 WeakPolarHBondContact O-CG1 3.46Å; L123-I142 PolarHBondContact O-N 3.39Å; V125-I142 HydrophobicContact CB-CD1 3.83Å; V125-I142 HydrophobicContact CG1-CD1 3.53Å; V125-I142 HydrophobicContact CG1-CG1 3.87Å; V125-I142 HydrophobicContact CG2-CD1 3.3Å; V125-I142 HydrophobicContact CG2-CG1 4.31Å; I142-Q144 PolarHBondContact O-N 3.34Å
143D97.5Very high96.7Very high47 Ų4744.9 Ų44.925%0.25122%0.216SC..EExtended strand (participates in β ladder)trans-66.1127177.3-80.5-9.4000109.5Q122 K145 D146Q122-D143 WeakPolarHBondContact CG-OD1 3.33Å; Q122-D143 PolarHBondContact NE2-OD1 3.5Å; D143-K145 HydrophobicContact CB-CG 3.87Å; D143-K145 PolarHBondContact O-N 3.02Å; D143-K145 VanDerWaalsContact O-N 3.13Å; D143-K145 WeakPolarHBondContact OD2-CE 3.41Å; D143-K145 IonicContact OD2-NZ 2.72Å; D143-K145 PolarHBondContact OD2-NZ 2.72Å; D143-K145 VanDerWaalsContact OD2-NZ 3.09Å; D143-D146 HydrophobicContact CB-CB 4.37Å; D143-D146 WeakPolarHBondContact O-CB 3.26Å; D143-D146 PolarHBondContact O-N 2.86Å
144Q97.1Very high96.7Very high76 Ų7645 Ų4536%0.35522%0.217SC..G310 helixtrans-59.6-29-179-176.2176.33.400112.4G121 L123 I142 D146 I147G121-Q144 VanDerWaalsContact O-CB 3.25Å; G121-Q144 WeakPolarHBondContact O-CB 3.23Å; G121-Q144 PolarHBondContact O-N 2.78Å; L123-Q144 HydrophobicContact CD1-CB 4.31Å; L123-Q144 HydrophobicContact CD1-CG 4.2Å; L123-Q144 HydrophobicContact CG-CB 4.2Å; L123-Q144 HydrophobicContact CG-CG 4.43Å; I142-Q144 PolarHBondContact O-N 3.34Å; Q144-D146 VanDerWaalsContact C-N 3.25Å; Q144-D146 PolarHBondContact O-N 2.98Å; Q144-I147 WeakPolarHBondContact O-CB 3.42Å; Q144-I147 VanDerWaalsContact O-CG1 3.26Å; Q144-I147 WeakPolarHBondContact O-CG1 3.28Å; Q144-I147 PolarHBondContact O-N 3.09Å
145K96.4Very high96.6Very high163 Ų16344 Ų4471%0.70921%0.212SC*.G310 helixtrans-68.6-19.9175.358.2165.3-166.8-159.40113.7D143 I147D143-K145 HydrophobicContact CB-CG 3.87Å; D143-K145 PolarHBondContact O-N 3.02Å; D143-K145 VanDerWaalsContact O-N 3.13Å; D143-K145 WeakPolarHBondContact OD2-CE 3.41Å; D143-K145 IonicContact OD2-NZ 2.72Å; D143-K145 PolarHBondContact OD2-NZ 2.72Å; D143-K145 VanDerWaalsContact OD2-NZ 3.09Å; K145-I147 VanDerWaalsContact C-N 3.29Å
146D96.6Very high96.6Very high76 Ų7650.1 Ų50.141%0.40624%0.235SC..G310 helixtrans-88.6-2.9-178.6-65.1-11.1000111.5P50 D143 Q144 L148P50-D146 VanDerWaalsContact CD-O 3.23Å; P50-D146 WeakPolarHBondContact CD-O 3.22Å; D143-D146 HydrophobicContact CB-CB 4.37Å; D143-D146 WeakPolarHBondContact O-CB 3.26Å; D143-D146 PolarHBondContact O-N 2.86Å; Q144-D146 VanDerWaalsContact C-N 3.25Å; Q144-D146 PolarHBondContact O-N 2.98Å; D146-L148 PolarHBondContact O-N 3.04Å
147I97.3Very high96.6Very high28 Ų2852 Ų5214%0.14425%0.247CC..  trans-65.3120.7173.1-58.8-67.9000109.6I41 V47 F49 L123 Q144 K145I41-I147 HydrophobicContact CD1-CG2 3.87Å; I41-I147 HydrophobicContact CG1-CG2 4.25Å; V47-I147 HydrophobicContact CB-CD1 3.9Å; V47-I147 HydrophobicContact CB-CG2 4.06Å; V47-I147 HydrophobicContact CG1-CD1 4.43Å; V47-I147 HydrophobicContact CG1-CG2 4.15Å; V47-I147 HydrophobicContact CG2-CD1 3.67Å; F49-I147 HydrophobicContact CB-CD1 4.28Å; F49-I147 HydrophobicContact CD1-CD1 4.32Å; L123-I147 HydrophobicContact CD1-CD1 4Å; L123-I147 HydrophobicContact CD1-CG1 4.01Å; Q144-I147 WeakPolarHBondContact O-CB 3.42Å; Q144-I147 VanDerWaalsContact O-CG1 3.26Å; Q144-I147 WeakPolarHBondContact O-CG1 3.28Å; Q144-I147 PolarHBondContact O-N 3.09Å; K145-I147 VanDerWaalsContact C-N 3.29Å
148L96.2Very high96.4Very high73 Ų7355.7 Ų55.738%0.38227%0.269SS..  trans-86.2-46.7-179.2-59.1173.4000111.2T48 P50 D58 D146T48-L148 PolarHBondContact O-N 2.81Å; P50-L148 HydrophobicContact CG-CD1 4.36Å; D58-L148 HydrophobicContact CB-CD1 4.36Å; D58-L148 WeakPolarHBondContact OD1-CD1 3.34Å; D58-L148 WeakPolarHBondContact OD2-CD1 3.33Å; D146-L148 PolarHBondContact O-N 3.04Å
149T96.1Very high96.4Very high5 Ų556.5 Ų56.53%0.03128%0.275CS..EExtended strand (participates in β ladder)trans-149.2153.8179.269.40000113.2L36 K37 V47 T48L36-T149 CarbonylContact O-C 3.5Å; L36-T149 VanDerWaalsContact O-CA 3.32Å; L36-T149 WeakPolarHBondContact O-CA 3.4Å; K37-T149 HydrophobicContact CG-CG2 4.12Å; V47-T149 CarbonylContact C-O 3.53Å; V47-T149 VanDerWaalsContact CA-O 3.26Å; V47-T149 WeakPolarHBondContact CA-O 3.47Å; T48-T149 PolarHBondContact N-O 3.18Å; T48-T149 PolarHBondContact OG1-N 3.37Å; T48-T149 PolarHBondContact OG1-OG1 3.31Å
150N97.1Very high96.3Very high2 Ų259.8 Ų59.81%0.01129%0.285CS..EExtended strand (participates in β ladder)trans-98108165.7-172-22.7000108.9G35 L36 A39 E40 I41 D45 V46 K152G35-N150 CarbonylContact C-O 3.59Å; G35-N150 VanDerWaalsContact CA-O 3.27Å; G35-N150 WeakPolarHBondContact CA-O 3.5Å; L36-N150 PolarHBondContact N-O 2.85Å; L36-N150 PolarHBondContact O-N 3.03Å; A39-N150 HydrophobicContact CB-CB 4.02Å; E40-N150 PolarHBondContact O-ND2 2.91Å; I41-N150 HydrophobicContact CD1-CB 3.95Å; D45-N150 VanDerWaalsContact CG-ND2 3.29Å; D45-N150 PolarHBondContact OD2-ND2 2.96Å; V46-N150 CarbonylContact O-C 3.56Å; V46-N150 PolarHBondContact O-OD1 2.82Å; N150-K152 VanDerWaalsContact CG-NZ 3.33Å; N150-K152 WeakPolarHBondContact ND2-CE 3.44Å; N150-K152 PolarHBondContact ND2-NZ 3.09Å; N150-K152 VanDerWaalsContact ND2-NZ 3.17Å; N150-K152 PolarHBondContact O-N 2.57Å; N150-K152 WeakPolarHBondContact OD1-CD 3.4Å; N150-K152 WeakPolarHBondContact OD1-CE 3.42Å; N150-K152 PolarHBondContact OD1-NZ 2.61Å
151V96.8Very high96.3Very high2 Ų263.5 Ų63.51%0.01230%0.302CS..EExtended strand (participates in β ladder)trans-73.6120-176.6-179.60000109.8M33 V46 T48 V60 V164M33-V151 HydrophobicContact CB-CG1 3.72Å; M33-V151 HydrophobicContact CG-CG1 3.93Å; M33-V151 HydrophobicContact SD-CG1 3.4Å; M33-V151 WeakPolarHBondContact SD-CG1 3.2Å; V46-V151 HydrophobicContact CB-CB 4.13Å; V46-V151 HydrophobicContact CG1-CB 3.97Å; V46-V151 HydrophobicContact CG1-CG1 4.43Å; V46-V151 HydrophobicContact CG1-CG2 4.32Å; V46-V151 WeakPolarHBondContact O-CB 3.32Å; V46-V151 PolarHBondContact O-N 3.05Å; T48-V151 HydrophobicContact CG2-CG2 3.81Å; V60-V151 HydrophobicContact CG1-CG2 4.49Å; V151-V164 HydrophobicContact CG1-CG2 4.03Å
152K94.2Very high96.2Very high67 Ų6763.5 Ų63.529%0.29131%0.308SS..EExtended strand (participates in β ladder)trans-118.9-27.3-174.1-65.9-52.2-167.9-163.90115F34 L36 D45 N150 V163 V164F34-K152 PolarHBondContact O-N 3.33Å; L36-K152 HydrophobicContact CD1-CG 3.86Å; L36-K152 HydrophobicContact CG-CG 4.08Å; D45-K152 VanDerWaalsContact CG-NZ 3.34Å; D45-K152 IonicContact OD1-NZ 3.76Å; D45-K152 PolarHBondContact OD1-NZ 2.81Å; D45-K152 IonicContact OD2-NZ 2.82Å; N150-K152 VanDerWaalsContact CG-NZ 3.33Å; N150-K152 WeakPolarHBondContact ND2-CE 3.44Å; N150-K152 PolarHBondContact ND2-NZ 3.09Å; N150-K152 VanDerWaalsContact ND2-NZ 3.17Å; N150-K152 PolarHBondContact O-N 2.57Å; N150-K152 WeakPolarHBondContact OD1-CD 3.4Å; N150-K152 WeakPolarHBondContact OD1-CE 3.42Å; N150-K152 PolarHBondContact OD1-NZ 2.61Å; K152-V163 WeakPolarHBondContact O-CA 3.02Å; K152-V164 PolarHBondContact O-N 2.63Å
153F95.3Very high96.1Very high75 Ų7568.1 Ų68.133%0.32934%0.337SS..EExtended strand (participates in β ladder)trans-150.8124.4-166.3-171.5-97.1000112.2M33 F34 F155 I161 G162 V163M33-F153 CarbonylContact C-O 3.57Å; M33-F153 WeakPolarHBondContact CA-O 3.43Å; M33-F153 WeakPolarHBondContact CB-O 3.31Å; F34-F153 HydrophobicContact CD2-CD1 4.18Å; F34-F153 PolarHBondContact N-O 3.28Å; F153-F155 HydrophobicContact CD1-CB 4.07Å; F153-F155 HydrophobicContact CE1-CB 4.02Å; F153-I161 HydrophobicContact CE1-CG2 3.88Å; F153-I161 HydrophobicContact CE2-CG2 4.29Å; F153-I161 HydrophobicContact CZ-CG2 3.38Å; F153-G162 CarbonylContact C-O 3.56Å; F153-G162 WeakPolarHBondContact CA-O 3.26Å; F153-G162 WeakPolarHBondContact CD2-O 3.42Å; F153-V163 HydrophobicContact CD2-CG2 4.26Å
154V97.2Very high95.8Very high7 Ų766.6 Ų66.64%0.04233%0.33CS..EExtended strand (participates in β ladder)trans-79.3126.7167.4179.10000108.3L27 E31 R32 M33 R160 I161 G162 V164L27-V154 HydrophobicContact CD2-CG2 3.73Å; E31-V154 HydrophobicContact CB-CG1 4.19Å; E31-V154 HydrophobicContact CG-CG1 4.38Å; R32-V154 CarbonylContact O-C 3.47Å; R32-V154 WeakPolarHBondContact O-CA 3.4Å; M33-V154 HydrophobicContact CG-CB 4.44Å; M33-V154 HydrophobicContact CG-CG2 3.8Å; V154-R160 WeakPolarHBondContact CB-O 3.22Å; V154-R160 HydrophobicContact CG1-CB 4.18Å; V154-R160 WeakPolarHBondContact CG1-O 3.43Å; V154-I161 WeakPolarHBondContact O-CA 3.47Å; V154-G162 PolarHBondContact N-O 2.9Å; V154-G162 PolarHBondContact O-N 3.39Å; V154-G162 VanDerWaalsContact O-N 3.1Å; V154-V164 HydrophobicContact CG2-CG2 3.92Å
155F95.8Very high95Very high58 Ų5870.5 Ų70.525%0.25435%0.348SS..EExtended strand (participates in β ladder)trans-115-10178.671.5-98.4000113.8R32 M33 F34 F153R32-F155 HydrophobicContact CB-CD1 4.35Å; R32-F155 HydrophobicContact CB-CD2 4.48Å; R32-F155 HydrophobicContact CB-CE1 3.68Å; R32-F155 HydrophobicContact CB-CE2 3.82Å; R32-F155 HydrophobicContact CB-CZ 3.38Å; R32-F155 HydrophobicContact CG-CZ 4.42Å; R32-F155 WeakPolarHBondContact O-CD1 3.46Å; R32-F155 PolarHBondContact O-N 3.14Å; M33-F155 VanDerWaalsContact C-CE1 3.48Å; M33-F155 WeakPolarHBondContact O-CE1 3.47Å; F34-F155 HydrophobicContact CD1-CD1 4.14Å; F34-F155 HydrophobicContact CD1-CE1 4.11Å; F34-F155 HydrophobicContact CD2-CB 4.13Å; F34-F155 AromaticContact CD2-CD1 3.63Å; F34-F155 HydrophobicContact CD2-CD1 3.63Å; F34-F155 HydrophobicContact CD2-CE1 4.41Å; F34-F155 HydrophobicContact CD2-CG 4.16Å; F34-F155 HydrophobicContact CE1-CD1 4.07Å; F34-F155 AromaticContact CE1-CE1 3.96Å; F34-F155 HydrophobicContact CE1-CE1 3.96Å; F34-F155 HydrophobicContact CE2-CB 3.77Å; F34-F155 AromaticContact CE2-CD1 3.55Å; F34-F155 HydrophobicContact CE2-CD1 3.55Å; F34-F155 HydrophobicContact CE2-CE1 4.27Å; F34-F155 AromaticContact CE2-CG 3.72Å; F34-F155 HydrophobicContact CE2-CG 3.72Å; F34-F155 AromaticContact CG-CD1 3.93Å; F34-F155 HydrophobicContact CG-CD1 3.93Å; F34-F155 HydrophobicContact CG-CE1 4.33Å; F34-F155 AromaticContact CZ-CD1 3.78Å; F34-F155 HydrophobicContact CZ-CD1 3.78Å; F34-F155 HydrophobicContact CZ-CE1 4.04Å; F34-F155 HydrophobicContact CZ-CG 4.05Å; F153-F155 HydrophobicContact CD1-CB 4.07Å; F153-F155 HydrophobicContact CE1-CB 4.02Å
156W96.9Very high94.9Very high127 Ų12765.9 Ų65.948%0.48133%0.33SS..EExtended strand (participates in β ladder)trans-150.9141177.5-177.6-94000110.7E31 R32 I158E31-W156 CarbonylContact C-O 3.46Å; E31-W156 WeakPolarHBondContact CA-O 3.1Å; R32-W156 HydrophobicContact CB-CB 4.06Å; R32-W156 HydrophobicContact CG-CB 4.38Å; R32-W156 PolarHBondContact N-O 3.37Å; R32-W156 PolarHBondContact O-N 3.09Å; W156-I158 HydrophobicContact CE3-CG1 4.13Å; W156-I158 HydrophobicContact CZ3-CD1 4.11Å; W156-I158 HydrophobicContact CZ3-CG1 3.84Å
157P97.1Very high94.8Very high39 Ų3965.3 Ų65.325%0.25333%0.326SS..SBendcis-71.5164.4-1.931.7-35.7000113.3N159 R160 I161P157-N159 WeakPolarHBondContact CB-OD1 3.36Å; P157-N159 WeakPolarHBondContact CG-OD1 3.16Å; P157-N159 PolarHBondContact O-N 3.03Å; P157-N159 VanDerWaalsContact O-N 3.16Å; P157-R160 HydrophobicContact CG-CB 4.17Å; P157-R160 HydrophobicContact CG-CG 3.94Å; P157-R160 PolarHBondContact O-N 2.76Å; P157-I161 PolarHBondContact O-N 3.49Å
158I94.5Very high94.7Very high124 Ų12467.4 Ų67.464%0.63634%0.336SS*.G310 helixtrans-57.1-35.2-172.2-62.2174.4000112.5W156 R160 I161W156-I158 HydrophobicContact CE3-CG1 4.13Å; W156-I158 HydrophobicContact CZ3-CD1 4.11Å; W156-I158 HydrophobicContact CZ3-CG1 3.84Å; I158-R160 PolarHBondContact O-N 2.78Å; I158-I161 HydrophobicContact CB-CD1 4.31Å; I158-I161 HydrophobicContact CG1-CD1 4.47Å; I158-I161 HydrophobicContact CG2-CD1 4.11Å; I158-I161 WeakPolarHBondContact O-CG1 3.34Å; I158-I161 PolarHBondContact O-N 3.25Å
159N95.7Very high94.6Very high136 Ų13667.1 Ų67.173%0.72733%0.333SS*.G310 helixtrans-74.3-2.6178.666.2-39.9000114.4P157P157-N159 WeakPolarHBondContact CB-OD1 3.36Å; P157-N159 WeakPolarHBondContact CG-OD1 3.16Å; P157-N159 PolarHBondContact O-N 3.03Å; P157-N159 VanDerWaalsContact O-N 3.16Å
160R94.4Very high94.5Very high101 Ų10170.9 Ų70.938%0.38135%0.352SS..G310 helixtrans-1207.7178.1-64.9-67.3-64.7175.5-0.3112.5P25 N28 E31 V154 P157 I158 G162P25-R160 PolarHBondContact O-NH2 3.42Å; N28-R160 PolarHBondContact ND2-NE 2.98Å; N28-R160 PolarHBondContact ND2-NH2 3.04Å; N28-R160 VanDerWaalsContact ND2-NH2 3.1Å; E31-R160 WeakPolarHBondContact OE1-CG 3.47Å; E31-R160 IonicContact OE1-CZ 3.55Å; E31-R160 IonicContact OE1-NE 2.83Å; E31-R160 PolarHBondContact OE1-NE 2.96Å; E31-R160 IonicContact OE1-NH2 3.77Å; E31-R160 PolarHBondContact OE1-NH2 3.2Å; V154-R160 WeakPolarHBondContact CB-O 3.22Å; V154-R160 HydrophobicContact CG1-CB 4.18Å; V154-R160 WeakPolarHBondContact CG1-O 3.43Å; P157-R160 HydrophobicContact CG-CB 4.17Å; P157-R160 HydrophobicContact CG-CG 3.94Å; P157-R160 PolarHBondContact O-N 2.76Å; I158-R160 PolarHBondContact O-N 2.78Å; R160-G162 PolarHBondContact O-N 2.66Å
161I96Very high94.3Very high88 Ų8875.5 Ų75.545%0.45138%0.375SS..  trans-59.1125.3178.3-68.8175.2000109.6F153 V154 P157 I158F153-I161 HydrophobicContact CE1-CG2 3.88Å; F153-I161 HydrophobicContact CE2-CG2 4.29Å; F153-I161 HydrophobicContact CZ-CG2 3.38Å; V154-I161 WeakPolarHBondContact O-CA 3.47Å; P157-I161 PolarHBondContact O-N 3.49Å; I158-I161 HydrophobicContact CB-CD1 4.31Å; I158-I161 HydrophobicContact CG1-CD1 4.47Å; I158-I161 HydrophobicContact CG2-CD1 4.11Å; I158-I161 WeakPolarHBondContact O-CG1 3.34Å; I158-I161 PolarHBondContact O-N 3.25Å
162G95.6Very high94.1Very high25 Ų2580.8 Ų80.826%0.25840%0.401SS..EExtended strand (participates in β ladder)trans175.3166.8-176.300000113.2F153 V154 R160F153-G162 CarbonylContact C-O 3.56Å; F153-G162 WeakPolarHBondContact CA-O 3.26Å; F153-G162 WeakPolarHBondContact CD2-O 3.42Å; V154-G162 PolarHBondContact N-O 2.9Å; V154-G162 PolarHBondContact O-N 3.39Å; V154-G162 VanDerWaalsContact O-N 3.1Å; R160-G162 PolarHBondContact O-N 2.66Å
163V94.3Very high94.1Very high112 Ų11281.8 Ų81.868%0.67941%0.409SS*.EExtended strand (participates in β ladder)trans-70.1139.4170.1-179.80000108.1K152 F153 E165K152-V163 WeakPolarHBondContact O-CA 3.02Å; F153-V163 HydrophobicContact CD2-CG2 4.26Å; V163-E165 PolarHBondContact O-N 3.09Å
164V91.4Very high94Very high15 Ų1582.4 Ų82.49%0.09142%0.416CS..  trans-74.5113.7167.6179.40000106.8L27 V46 V151 K152 V154L27-V164 HydrophobicContact CD2-CG1 4.39Å; L27-V164 HydrophobicContact CD2-CG2 3.84Å; V46-V164 HydrophobicContact CB-CG1 4.13Å; V46-V164 HydrophobicContact CG2-CG1 3.67Å; V151-V164 HydrophobicContact CG1-CG2 4.03Å; K152-V164 PolarHBondContact O-N 2.63Å; V154-V164 HydrophobicContact CG2-CG2 3.92Å
165E79.3Confident93.7Very high157 Ų15789.3 Ų89.373%0.73445%0.45SS*.  trans-57.10174.2-66.6-173.5-177.800112.1R62 V163R62-E165 PolarHBondContact NH1-O 3.19Å; R62-E165 PolarHBondContact NH2-O 3.43Å; V163-E165 PolarHBondContact O-N 3.09Å

Retrieved 165 of 165 residues in 413.7 ms (Link to these results)

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