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Nucleoside triphosphate/diphosphate phosphatase

Has nucleoside phosphatase activity towards nucleoside triphosphates and nucleoside diphosphates (By similarity). Can hydrolyze nucleoside diphosphates (NDPs) and deoxynucleoside diphosphates (dNDPs), including ADP, GDP, UDP, CDP, IDP, TDP, dADP, dGDP and dCDP1. Plays an important role in S.aureus virulence2. Required for hemolysin production, nuclease production and colony spreading, and contributes to the expression of extracellular proteins and cell wall proteins3.

AlphaFold DB , UniProt , Accession Q2G2M8, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene n/a, Length 180 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
1M44.8Very low78.7Confident236 Ų236105.7 Ų105.7100%1.16353%0.525SS*.  01130-81.9-179.3-87.300106.7R3M1-R3 PolarHBondContact O-N 2.88Å
2V53.9Low80.1Confident87 Ų87103.9 Ų103.953%0.52752%0.518SS..  trans-62.5121.6165.1-179.60000105.1E4 D98V2-E4 PolarHBondContact O-N 3.49Å; V2-E4 VanDerWaalsContact O-N 3.14Å; V2-D98 HydrophobicContact CG1-CB 4.04Å
3R54.6Low81.3Confident187 Ų18797.8 Ų97.871%0.70649%0.488SS*.  trans-73.8105.2172.4-76.1-175.9174.6-169.6-2.6105.9M1 S5 E99M1-R3 PolarHBondContact O-N 2.88Å; R3-S5 PolarHBondContact O-N 3.24Å; R3-E99 IonicContact NH1-OE1 2.71Å
4E68.1Low82.5Confident170 Ų17097.9 Ų97.979%0.79448%0.484SS*.  trans-61.5120172.4-71175.7176.100108.5V2 C97V2-E4 PolarHBondContact O-N 3.49Å; V2-E4 VanDerWaalsContact O-N 3.14Å; E4-C97 WeakPolarHBondContact CA-O 3.43Å
5S83Confident83.6Confident42 Ų4291.7 Ų91.729%0.29445%0.454SS..  trans-119.5121.8173.762.90000109R3 P7 C97 D98R3-S5 PolarHBondContact O-N 3.24Å; S5-P7 VanDerWaalsContact O-CD 3.32Å; S5-P7 WeakPolarHBondContact O-CD 3.49Å; S5-C97 PolarHBondContact N-O 3.2Å; S5-C97 WeakPolarHBondContact O-CB 3.11Å; S5-D98 WeakPolarHBondContact OG-CA 3.41Å; S5-D98 PolarHBondContact OG-O 3.48Å
6I89.3Confident84.5Confident79 Ų7986.6 Ų86.641%0.40543%0.428SS..PPolyproline II helixtrans-74.8117.6172.9-52.6171.7000107.8G36 D38I6-G36 VanDerWaalsContact CG2-C 3.42Å; I6-G36 WeakPolarHBondContact CG2-O 3.3Å; I6-D38 WeakPolarHBondContact CD1-OD1 3.29Å; I6-D38 VanDerWaalsContact CG1-OD1 3.25Å; I6-D38 WeakPolarHBondContact CG1-OD1 3.32Å
7P93Very high85.4Confident6 Ų681.5 Ų81.54%0.03940%0.403CS..PPolyproline II helixtrans-66.6137.2177.927.7-33.8000110S5 I13 I33 G36 V41S5-P7 VanDerWaalsContact O-CD 3.32Å; S5-P7 WeakPolarHBondContact O-CD 3.49Å; P7-I13 HydrophobicContact CB-CG2 4.3Å; P7-I33 HydrophobicContact CB-CD1 4.04Å; P7-I33 HydrophobicContact CB-CG1 3.93Å; P7-I33 HydrophobicContact CB-CG2 4.28Å; P7-I33 HydrophobicContact CG-CD1 4.22Å; P7-G36 WeakPolarHBondContact O-CA 3.45Å; P7-V41 HydrophobicContact CG-CG1 4Å; P7-V41 HydrophobicContact CG-CG2 3.68Å
8K94Very high86.1Confident141 Ų14179.9 Ų79.961%0.61339%0.392SS*.PPolyproline II helixtrans-92.7148.7-175.5-55.3177.5-171.9159.30111.3G10 E11 I33K8-G10 PolarHBondContact O-N 3.4Å; K8-E11 HydrophobicContact CB-CG 4.03Å; K8-E11 WeakPolarHBondContact CD-OE1 3.42Å; K8-E11 PolarHBondContact N-OE2 2.88Å; K8-E11 VanDerWaalsContact O-CB 3.31Å; K8-E11 WeakPolarHBondContact O-CB 3.07Å; K8-E11 PolarHBondContact O-N 3.27Å; K8-I33 WeakPolarHBondContact O-CB 3.4Å; K8-I33 WeakPolarHBondContact O-CG2 3.49Å
9E95.4Very high86.7Confident93 Ų9376.9 Ų76.944%0.43538%0.377SS..THydrogen-bonded Turntrans-54.7134.2174.3-173.4-176.3110.500111.4E11 I33 L34 R173 I177E9-E11 VanDerWaalsContact C-N 3.28Å; E9-E11 PolarHBondContact O-N 3.35Å; E9-I33 WeakPolarHBondContact CA-O 3.49Å; E9-L34 VanDerWaalsContact OE2-O 3.12Å; E9-R173 IonicContact OE1-CZ 2.94Å; E9-R173 IonicContact OE1-NE 3.57Å; E9-R173 IonicContact OE1-NH1 3.28Å; E9-R173 PolarHBondContact OE1-NH1 3.28Å; E9-R173 IonicContact OE1-NH2 2.7Å; E9-R173 PolarHBondContact OE1-NH2 3.11Å; E9-R173 IonicContact OE2-CZ 3.19Å; E9-R173 IonicContact OE2-NE 3.28Å; E9-R173 PolarHBondContact OE2-NE 2.79Å; E9-R173 IonicContact OE2-NH2 2.65Å; E9-R173 PolarHBondContact OE2-NH2 2.92Å; E9-I177 HydrophobicContact CG-CD1 3.61Å
10G94.9Very high87.3Confident40 Ų4075.6 Ų75.641%0.41237%0.369SS..THydrogen-bonded Turntrans85.9-14.3-177.300000114.6K8 I33K8-G10 PolarHBondContact O-N 3.4Å; G10-I33 PolarHBondContact N-O 3.29Å
11E94.4Very high87.7Confident82 Ų8275.3 Ų75.338%0.38337%0.37SS..  trans-70.8145.9172.5-66.8177.4169.600110.5K8 E9 T32 I33K8-E11 HydrophobicContact CB-CG 4.03Å; K8-E11 WeakPolarHBondContact CD-OE1 3.42Å; K8-E11 PolarHBondContact N-OE2 2.88Å; K8-E11 VanDerWaalsContact O-CB 3.31Å; K8-E11 WeakPolarHBondContact O-CB 3.07Å; K8-E11 PolarHBondContact O-N 3.27Å; E9-E11 VanDerWaalsContact C-N 3.28Å; E9-E11 PolarHBondContact O-N 3.35Å; E11-T32 WeakPolarHBondContact O-CA 3.48Å; E11-I33 WeakPolarHBondContact O-CG1 3.33Å; E11-I33 PolarHBondContact O-N 2.93Å
12N95.4Very high90.1Very high84 Ų8466.5 Ų66.545%0.44934%0.34SS..EExtended strand (participates in β ladder)trans-98.7126.6170-83.4-22.3000108.8E30 T31 T32N12-E30 HydrophobicContact CB-CG 4.17Å; N12-E30 PolarHBondContact ND2-OE1 3.08Å; N12-T31 WeakPolarHBondContact CA-O 3.23Å; N12-T32 VanDerWaalsContact OD1-CA 3.23Å; N12-T32 WeakPolarHBondContact OD1-CA 3.44Å; N12-T32 WeakPolarHBondContact OD1-CB 3.45Å; N12-T32 PolarHBondContact OD1-OG1 3.28Å
13I96.5Very high92.2Very high24 Ų2468.9 Ų68.912%0.12334%0.343CS..EExtended strand (participates in β ladder)trans-122.6160178.567.2163.1000111.3P7 T31 I33 L102P7-I13 HydrophobicContact CB-CG2 4.3Å; I13-T31 PolarHBondContact N-O 3.35Å; I13-T31 PolarHBondContact O-N 3.39Å; I13-I33 HydrophobicContact CD1-CD1 3.38Å; I13-I33 HydrophobicContact CD1-CG1 4.14Å; I13-I33 HydrophobicContact CG1-CD1 3.6Å; I13-I33 HydrophobicContact CG1-CG1 3.95Å; I13-I33 HydrophobicContact CG2-CD1 4.49Å; I13-I33 HydrophobicContact CG2-CG1 4.06Å; I13-L102 HydrophobicContact CD1-CB 3.7Å; I13-L102 HydrophobicContact CD1-CD1 4.44Å
14K98.1Very high94.2Very high99 Ų9963 Ų6343%0.4333%0.325SS..EExtended strand (participates in β ladder)trans-84.9150163.5-67.7177-175.31760109.8V27 W28 S29 A101 L102K14-V27 HydrophobicContact CD-CG1 4.48Å; K14-W28 WeakPolarHBondContact CA-O 3.48Å; K14-S29 WeakPolarHBondContact CG-O 3.35Å; K14-A101 HydrophobicContact CB-CB 3.97Å; K14-A101 WeakPolarHBondContact O-CA 3.31Å; K14-A101 WeakPolarHBondContact O-CB 3.46Å; K14-L102 PolarHBondContact O-N 3.23Å
15I98.6Very high95.7Very high6 Ų655.9 Ų55.93%0.03129%0.292CS..EExtended strand (participates in β ladder)trans-114.6131.2166.4-62.2171.1000107.2V27 W28 T31 V66 F68 L102 Y104I15-V27 CarbonylContact O-C 3.52Å; I15-V27 WeakPolarHBondContact O-CA 3.43Å; I15-W28 HydrophobicContact CB-CB 4.26Å; I15-W28 HydrophobicContact CB-CE3 4.24Å; I15-W28 HydrophobicContact CG2-CE3 3.96Å; I15-W28 HydrophobicContact CG2-CZ3 4.43Å; I15-W28 PolarHBondContact N-O 3.17Å; I15-W28 PolarHBondContact O-N 2.91Å; I15-T31 HydrophobicContact CD1-CG2 4.06Å; I15-V66 HydrophobicContact CD1-CG2 4.01Å; I15-F68 HydrophobicContact CD1-CE2 3.8Å; I15-F68 HydrophobicContact CD1-CZ 3.94Å; I15-F68 HydrophobicContact CG2-CZ 4.05Å; I15-L102 CarbonylContact C-O 3.58Å; I15-L102 WeakPolarHBondContact CA-O 3.33Å; I15-L102 HydrophobicContact CG1-CB 4.39Å; I15-L102 HydrophobicContact CG1-CD2 4.41Å; I15-L102 HydrophobicContact CG2-CD2 4.02Å; I15-Y104 HydrophobicContact CG2-CD1 4.3Å; I15-Y104 HydrophobicContact CG2-CE1 3.67Å
16Q98.6Very high96.4Very high10 Ų1057.6 Ų57.65%0.04729%0.292CS..EExtended strand (participates in β ladder)trans-123.2122.2179.7-63.9177.5-11.600109.1Y18 I24 R26 V27 E100 A101 L102 K103 Y104Q16-Y18 HydrophobicContact CB-CD2 4.47Å; Q16-Y18 HydrophobicContact CB-CE2 3.74Å; Q16-Y18 PolarHBondContact OE1-OH 3.08Å; Q16-I24 HydrophobicContact CB-CD1 3.96Å; Q16-I24 HydrophobicContact CG-CD1 4.35Å; Q16-R26 WeakPolarHBondContact CA-O 3.32Å; Q16-V27 HydrophobicContact CG-CG1 4.1Å; Q16-V27 HydrophobicContact CG-CG2 4.1Å; Q16-E100 PolarHBondContact NE2-OE1 3.06Å; Q16-A101 HydrophobicContact CB-CB 4.44Å; Q16-A101 HydrophobicContact CG-CB 3.74Å; Q16-L102 PolarHBondContact N-O 2.86Å; Q16-K103 HydrophobicContact CB-CG 4.27Å; Q16-K103 VanDerWaalsContact O-CA 3.28Å; Q16-K103 WeakPolarHBondContact O-CA 3.38Å; Q16-Y104 PolarHBondContact O-N 2.89Å; Q16-Y104 VanDerWaalsContact O-N 3.14Å
17S98.6Very high96.8Very high0 Ų055.1 Ų55.10%028%0.28CS..EExtended strand (participates in β ladder)trans-96.9143.716763.60000109.9I24 H25 R26 Y104S17-I24 WeakPolarHBondContact O-CD1 3.28Å; S17-H25 WeakPolarHBondContact O-CA 3.28Å; S17-H25 WeakPolarHBondContact O-CB 3.36Å; S17-H25 PolarHBondContact O-N 2.88Å; S17-H25 WeakPolarHBondContact OG-CB 3.19Å; S17-R26 PolarHBondContact N-O 3.46Å; S17-R26 PolarHBondContact O-N 3.38Å; S17-R26 PolarHBondContact OG-N 3.15Å; S17-R26 PolarHBondContact OG-O 2.89Å; S17-Y104 CarbonylContact C-O 3.53Å; S17-Y104 WeakPolarHBondContact CA-O 3.39Å; S17-Y104 VanDerWaalsContact CB-CZ 3.49Å
18Y98.5Very high97.1Very high53 Ų5356.1 Ų56.121%0.20828%0.283CS..EExtended strand (participates in β ladder)trans-121.7162.7175.7-67.3-96.9000109.7Q16 G22 K23 I24 K103 Y104 I105 D106Q16-Y18 HydrophobicContact CB-CD2 4.47Å; Q16-Y18 HydrophobicContact CB-CE2 3.74Å; Q16-Y18 PolarHBondContact OE1-OH 3.08Å; Y18-G22 WeakPolarHBondContact CD1-O 3.38Å; Y18-K23 CarbonylContact C-O 3.59Å; Y18-K23 WeakPolarHBondContact CA-O 3.37Å; Y18-I24 HydrophobicContact CD1-CB 4.43Å; Y18-I24 HydrophobicContact CD1-CD1 4.11Å; Y18-I24 HydrophobicContact CD2-CD1 4.38Å; Y18-I24 HydrophobicContact CE1-CB 4.3Å; Y18-I24 HydrophobicContact CE1-CD1 3.69Å; Y18-I24 HydrophobicContact CE2-CD1 3.99Å; Y18-I24 HydrophobicContact CG-CD1 4.44Å; Y18-K103 HydrophobicContact CD2-CB 4.45Å; Y18-K103 HydrophobicContact CE2-CB 4.02Å; Y18-K103 HydrophobicContact CE2-CD 4.11Å; Y18-K103 HydrophobicContact CE2-CG 4.07Å; Y18-Y104 PolarHBondContact N-O 3.43Å; Y18-I105 CarbonylContact O-C 3.52Å; Y18-I105 WeakPolarHBondContact O-CA 3.43Å; Y18-D106 PolarHBondContact O-N 3.34Å
19K98Very high97.3Very high22 Ų2251.3 Ų51.310%0.09627%0.267CS..  trans-94167.6163.4-65.4-53.1-168.2173.90110.6D21 G22 K23 H25 D106 D108 M134K19-D21 PolarHBondContact O-N 3.14Å; K19-G22 PolarHBondContact O-N 2.86Å; K19-K23 PolarHBondContact N-O 3.09Å; K19-H25 HydrophobicContact CD-CB 4.28Å; K19-H25 WeakPolarHBondContact CE-ND1 3.4Å; K19-H25 HydrophobicContact CG-CB 4.18Å; K19-D106 IonicContact NZ-OD2 3.62Å; K19-D106 PolarHBondContact NZ-OD2 2.86Å; K19-D108 IonicContact NZ-OD1 3.82Å; K19-D108 PolarHBondContact NZ-OD1 3.45Å; K19-D108 IonicContact NZ-OD2 3.11Å; K19-D108 PolarHBondContact NZ-OD2 2.88Å; K19-M134 HydrophobicContact CB-CE 4.28Å; K19-M134 HydrophobicContact CB-SD 3.84Å
20H97.4Very high97.3Very high50 Ų5050.7 Ų50.723%0.23126%0.264CS..THydrogen-bonded Turntrans-57.8-32.1-175.6-171.478.5000113.2G22 I105 Y107 M134 Y136 P137H20-G22 PolarHBondContact O-N 3.2Å; H20-G22 VanDerWaalsContact O-N 3.16Å; H20-I105 HydrophobicContact CB-CG2 4.43Å; H20-Y107 HydrophobicContact CB-CE1 4.23Å; H20-Y107 AromaticContact ND1-CE1 3.56Å; H20-Y107 AromaticContact ND1-CZ 3.96Å; H20-Y107 PolarHBondContact ND1-OH 2.81Å; H20-M134 HydrophobicContact CB-CB 4.38Å; H20-M134 HydrophobicContact CB-SD 4.15Å; H20-Y136 HydrophobicContact CB-CD1 3.68Å; H20-Y136 HydrophobicContact CB-CE1 3.19Å; H20-Y136 AromaticContact CD2-CD1 3.56Å; H20-Y136 AromaticContact CG-CD1 3.48Å; H20-Y136 VanDerWaalsContact CG-CD1 3.48Å; H20-Y136 AromaticContact CG-CE1 3.59Å; H20-P137 WeakPolarHBondContact NE2-CD 3.4Å
21D95.9Very high97.4Very high70 Ų7048.9 Ų48.937%0.37425%0.245SC..THydrogen-bonded Turntrans-73.74.1176.372.5-8.3000114.1K19 K23 M134K19-D21 PolarHBondContact O-N 3.14Å; D21-K23 VanDerWaalsContact C-N 3.32Å; D21-K23 WeakPolarHBondContact OD1-CB 3.49Å; D21-K23 WeakPolarHBondContact OD1-CG 3.38Å; D21-K23 PolarHBondContact OD1-N 3.31Å; D21-K23 VanDerWaalsContact OD1-N 3.09Å; D21-K23 VanDerWaalsContact OD2-CD 3.28Å; D21-K23 WeakPolarHBondContact OD2-CD 3.48Å; D21-K23 VanDerWaalsContact OD2-CE 3.22Å; D21-K23 WeakPolarHBondContact OD2-CE 3.38Å; D21-K23 IonicContact OD2-NZ 3.34Å; D21-K23 PolarHBondContact OD2-NZ 3.32Å; D21-M134 HydrophobicContact CB-CG 4.1Å; D21-M134 HydrophobicContact CB-SD 3.96Å
22G96Very high97.6Very high52 Ų5245.1 Ų45.154%0.53623%0.228SC..SBendtrans82.82.8177.500000114.4Y18 K19 H20Y18-G22 WeakPolarHBondContact CD1-O 3.38Å; K19-G22 PolarHBondContact O-N 2.86Å; H20-G22 PolarHBondContact O-N 3.2Å; H20-G22 VanDerWaalsContact O-N 3.16Å
23K97.3Very high97.7Very high137 Ų13741.2 Ų41.260%0.59621%0.207SC*.  trans-76.4144.4175.7-65.9179.6-169.6134.20111.1Y18 K19 D21 H25Y18-K23 CarbonylContact C-O 3.59Å; Y18-K23 WeakPolarHBondContact CA-O 3.37Å; K19-K23 PolarHBondContact N-O 3.09Å; D21-K23 VanDerWaalsContact C-N 3.32Å; D21-K23 WeakPolarHBondContact OD1-CB 3.49Å; D21-K23 WeakPolarHBondContact OD1-CG 3.38Å; D21-K23 PolarHBondContact OD1-N 3.31Å; D21-K23 VanDerWaalsContact OD1-N 3.09Å; D21-K23 VanDerWaalsContact OD2-CD 3.28Å; D21-K23 WeakPolarHBondContact OD2-CD 3.48Å; D21-K23 VanDerWaalsContact OD2-CE 3.22Å; D21-K23 WeakPolarHBondContact OD2-CE 3.38Å; D21-K23 IonicContact OD2-NZ 3.34Å; D21-K23 PolarHBondContact OD2-NZ 3.32Å; K23-H25 PolarHBondContact O-N 2.93Å
24I98Very high97.8Very high62 Ų6240 Ų4032%0.31820%0.201SC..EExtended strand (participates in β ladder)trans-63.2134.1173.2-165.773000109.5Q16 S17 Y18 V27 S53Q16-I24 HydrophobicContact CB-CD1 3.96Å; Q16-I24 HydrophobicContact CG-CD1 4.35Å; S17-I24 WeakPolarHBondContact O-CD1 3.28Å; Y18-I24 HydrophobicContact CD1-CB 4.43Å; Y18-I24 HydrophobicContact CD1-CD1 4.11Å; Y18-I24 HydrophobicContact CD2-CD1 4.38Å; Y18-I24 HydrophobicContact CE1-CB 4.3Å; Y18-I24 HydrophobicContact CE1-CD1 3.69Å; Y18-I24 HydrophobicContact CE2-CD1 3.99Å; Y18-I24 HydrophobicContact CG-CD1 4.44Å; I24-V27 HydrophobicContact CD1-CG2 3.93Å; I24-V27 HydrophobicContact CG1-CG2 3.93Å; I24-S53 WeakPolarHBondContact O-CB 3.36Å
25H97.9Very high97.7Very high22 Ų2239.4 Ų39.410%0.10220%0.198CC..EExtended strand (participates in β ladder)trans-99.7-62.7175.2176.8-159000109.7S17 K19 K23 S53 D106S17-H25 WeakPolarHBondContact O-CA 3.28Å; S17-H25 WeakPolarHBondContact O-CB 3.36Å; S17-H25 PolarHBondContact O-N 2.88Å; S17-H25 WeakPolarHBondContact OG-CB 3.19Å; K19-H25 HydrophobicContact CD-CB 4.28Å; K19-H25 WeakPolarHBondContact CE-ND1 3.4Å; K19-H25 HydrophobicContact CG-CB 4.18Å; K23-H25 PolarHBondContact O-N 2.93Å; H25-S53 WeakPolarHBondContact O-CB 3.23Å; H25-S53 PolarHBondContact O-N 2.84Å; H25-D106 IonicContact CE1-OD2 3.75Å; H25-D106 IonicContact ND1-OD2 3.73Å
26R98.3Very high97.6Very high78 Ų7840.1 Ų40.129%0.29421%0.207SC..EExtended strand (participates in β ladder)trans-143.6154.1178.7-65.8-176.8-175.7123.27.8112.1Q16 S17 W28 V50 T51 E52Q16-R26 WeakPolarHBondContact CA-O 3.32Å; S17-R26 PolarHBondContact N-O 3.46Å; S17-R26 PolarHBondContact O-N 3.38Å; S17-R26 PolarHBondContact OG-N 3.15Å; S17-R26 PolarHBondContact OG-O 2.89Å; R26-W28 HydrophobicContact CB-CE3 4.3Å; R26-W28 HydrophobicContact CB-CH2 3.7Å; R26-W28 HydrophobicContact CB-CZ2 4.32Å; R26-W28 HydrophobicContact CB-CZ3 3.68Å; R26-W28 HydrophobicContact CG-CH2 4.47Å; R26-V50 HydrophobicContact CB-CG1 4.3Å; R26-T51 CarbonylContact C-O 3.55Å; R26-T51 VanDerWaalsContact CA-O 3.31Å; R26-T51 WeakPolarHBondContact CA-O 3.45Å; R26-E52 VanDerWaalsContact CG-OE2 3.28Å; R26-E52 WeakPolarHBondContact CG-OE2 3.29Å; R26-E52 IonicContact CZ-OE2 2.83Å; R26-E52 IonicContact NE-OE1 2.53Å; R26-E52 PolarHBondContact NE-OE1 2.83Å; R26-E52 IonicContact NE-OE2 3.68Å; R26-E52 PolarHBondContact NE-OE2 2.66Å; R26-E52 IonicContact NH2-OE2 3.92Å
27V98.7Very high97.5Very high27 Ų2742 Ų4216%0.16422%0.219CC..EExtended strand (participates in β ladder)trans-126.1119.8172.2-174.60000109.8K14 I15 Q16 I24 V50 T51K14-V27 HydrophobicContact CD-CG1 4.48Å; I15-V27 CarbonylContact O-C 3.52Å; I15-V27 WeakPolarHBondContact O-CA 3.43Å; Q16-V27 HydrophobicContact CG-CG1 4.1Å; Q16-V27 HydrophobicContact CG-CG2 4.1Å; I24-V27 HydrophobicContact CD1-CG2 3.93Å; I24-V27 HydrophobicContact CG1-CG2 3.93Å; V27-V50 CarbonylContact O-C 3.55Å; V27-V50 VanDerWaalsContact O-CA 3.29Å; V27-V50 WeakPolarHBondContact O-CA 3.18Å; V27-T51 PolarHBondContact N-O 2.79Å; V27-T51 PolarHBondContact O-N 2.84Å
28W98.5Very high97.2Very high27 Ų2746.9 Ų46.910%0.10225%0.245CC..EExtended strand (participates in β ladder)trans-91.2121.6166.4-63.2-104.3000108.4K14 I15 R26 T48 V50 Y104K14-W28 WeakPolarHBondContact CA-O 3.48Å; I15-W28 HydrophobicContact CB-CB 4.26Å; I15-W28 HydrophobicContact CB-CE3 4.24Å; I15-W28 HydrophobicContact CG2-CE3 3.96Å; I15-W28 HydrophobicContact CG2-CZ3 4.43Å; I15-W28 PolarHBondContact N-O 3.17Å; I15-W28 PolarHBondContact O-N 2.91Å; R26-W28 HydrophobicContact CB-CE3 4.3Å; R26-W28 HydrophobicContact CB-CH2 3.7Å; R26-W28 HydrophobicContact CB-CZ2 4.32Å; R26-W28 HydrophobicContact CB-CZ3 3.68Å; R26-W28 HydrophobicContact CG-CH2 4.47Å; W28-T48 HydrophobicContact CB-CG2 4.27Å; W28-T48 HydrophobicContact CG-CG2 4.41Å; W28-V50 HydrophobicContact CG-CG2 4.26Å; W28-Y104 WeakPolarHBondContact CH2-OH 3.39Å
29S97.4Very high97Very high40 Ų4048.9 Ų48.928%0.2826%0.256SS..EExtended strand (participates in β ladder)trans-76.3-31.6-164.4-60.40000114.1K14 L49K14-S29 WeakPolarHBondContact CG-O 3.35Å; S29-L49 WeakPolarHBondContact CB-O 3.43Å; S29-L49 PolarHBondContact N-O 3.15Å; S29-L49 PolarHBondContact OG-O 2.76Å
30E95.7Very high97Very high80 Ų8048.8 Ų48.837%0.37426%0.258SS..EExtended strand (participates in β ladder)trans-142.4125.3-178.2-171.5179.1165.200110.8N12 T48 R178N12-E30 HydrophobicContact CB-CG 4.17Å; N12-E30 PolarHBondContact ND2-OE1 3.08Å; E30-T48 PolarHBondContact N-OG1 3.36Å; E30-T48 VanDerWaalsContact N-OG1 3.15Å; E30-T48 WeakPolarHBondContact O-CB 3.32Å; E30-T48 PolarHBondContact O-OG1 2.99Å; E30-R178 IonicContact OE1-CZ 3.94Å; E30-R178 IonicContact OE1-NH1 2.89Å; E30-R178 PolarHBondContact OE1-NH1 3.15Å
31T97.9Very high97Very high1 Ų146.5 Ų46.51%0.00625%0.247CC..EExtended strand (participates in β ladder)trans-139.2123.1166.6-66.50000108.8N12 I13 I15 N45 V66N12-T31 WeakPolarHBondContact CA-O 3.23Å; I13-T31 PolarHBondContact N-O 3.35Å; I13-T31 PolarHBondContact O-N 3.39Å; I15-T31 HydrophobicContact CD1-CG2 4.06Å; T31-N45 PolarHBondContact OG1-ND2 2.95Å; T31-V66 HydrophobicContact CG2-CG2 3.79Å
32T97.8Very high97.2Very high4 Ų443.4 Ų43.43%0.02523%0.23CC..EExtended strand (participates in β ladder)trans-81.5125.7177.1-53.80000110E11 N12 G43 G44 Y174 I177E11-T32 WeakPolarHBondContact O-CA 3.48Å; N12-T32 VanDerWaalsContact OD1-CA 3.23Å; N12-T32 WeakPolarHBondContact OD1-CA 3.44Å; N12-T32 WeakPolarHBondContact OD1-CB 3.45Å; N12-T32 PolarHBondContact OD1-OG1 3.28Å; T32-G43 CarbonylContact O-C 3.59Å; T32-G43 VanDerWaalsContact O-CA 3.23Å; T32-G43 WeakPolarHBondContact O-CA 3.27Å; T32-G44 PolarHBondContact N-O 3.3Å; T32-G44 PolarHBondContact O-N 3.47Å; T32-Y174 HydrophobicContact CG2-CE2 4.41Å; T32-I177 HydrophobicContact CG2-CG2 3.68Å
33I97.7Very high97.3Very high1 Ų140.9 Ų40.91%0.00521%0.205CC..EExtended strand (participates in β ladder)trans-77.8127.2-177.4-60.8-67.8000110.1P7 K8 E9 G10 E11 I13 V41P7-I33 HydrophobicContact CB-CD1 4.04Å; P7-I33 HydrophobicContact CB-CG1 3.93Å; P7-I33 HydrophobicContact CB-CG2 4.28Å; P7-I33 HydrophobicContact CG-CD1 4.22Å; K8-I33 WeakPolarHBondContact O-CB 3.4Å; K8-I33 WeakPolarHBondContact O-CG2 3.49Å; E9-I33 WeakPolarHBondContact CA-O 3.49Å; G10-I33 PolarHBondContact N-O 3.29Å; E11-I33 WeakPolarHBondContact O-CG1 3.33Å; E11-I33 PolarHBondContact O-N 2.93Å; I13-I33 HydrophobicContact CD1-CD1 3.38Å; I13-I33 HydrophobicContact CD1-CG1 4.14Å; I13-I33 HydrophobicContact CG1-CD1 3.6Å; I13-I33 HydrophobicContact CG1-CG1 3.95Å; I13-I33 HydrophobicContact CG2-CD1 4.49Å; I13-I33 HydrophobicContact CG2-CG1 4.06Å; I33-V41 HydrophobicContact CD1-CG1 3.71Å
34L98.1Very high97.3Very high0 Ų034.4 Ų34.40%018%0.177CC..EExtended strand (participates in β ladder)trans-102.4-26.4178.6-48.7-176.6000111.9E9 I42 I65 W170 R173 Y174 I177E9-L34 VanDerWaalsContact OE2-O 3.12Å; L34-I42 HydrophobicContact CB-CG2 4.32Å; L34-I42 HydrophobicContact CD1-CG2 4.23Å; L34-I42 PolarHBondContact N-O 2.85Å; L34-I65 HydrophobicContact CD1-CD1 3.72Å; L34-W170 HydrophobicContact CB-CE3 3.77Å; L34-W170 HydrophobicContact CB-CZ3 4.02Å; L34-W170 HydrophobicContact CD1-CB 4.21Å; L34-W170 HydrophobicContact CD1-CE3 4.28Å; L34-R173 HydrophobicContact CB-CG 4.29Å; L34-Y174 HydrophobicContact CD2-CD2 3.75Å; L34-Y174 HydrophobicContact CD2-CG 4.21Å; L34-I177 HydrophobicContact CD2-CD1 3.82Å
35K97.3Very high97.2Very high86 Ų8631.9 Ų31.937%0.37416%0.164SC..EExtended strand (participates in β ladder)trans-160134.2173.1177.4172.2177.5178.30108.6T37 V41 I42 W170K35-T37 HydrophobicContact CG-CG2 4.39Å; K35-V41 CarbonylContact O-C 3.57Å; K35-V41 WeakPolarHBondContact O-CA 3.36Å; K35-I42 HydrophobicContact CB-CB 4.28Å; K35-I42 PolarHBondContact N-O 2.91Å; K35-I42 VanDerWaalsContact N-O 3.17Å; K35-I42 PolarHBondContact O-N 2.98Å; K35-W170 HydrophobicContact CB-CH2 3.72Å; K35-W170 HydrophobicContact CB-CZ3 3.89Å; K35-W170 HydrophobicContact CD-CH2 3.69Å; K35-W170 HydrophobicContact CD-CZ2 4.12Å; K35-W170 HydrophobicContact CG-CH2 4.33Å
36G96.3Very high97.1Very high21 Ų2133.6 Ų33.622%0.21617%0.174CC..EExtended strand (participates in β ladder)trans-132.5131.3167.500000110.1I6 P7 V40I6-G36 VanDerWaalsContact CG2-C 3.42Å; I6-G36 WeakPolarHBondContact CG2-O 3.3Å; P7-G36 WeakPolarHBondContact O-CA 3.45Å; G36-V40 CarbonylContact C-O 3.53Å
37T95.7Very high97Very high50 Ų5034.5 Ų34.531%0.30718%0.181SC..  trans-139.1174.7169.173.30000108.6K35 H39 V40K35-T37 HydrophobicContact CG-CG2 4.39Å; T37-H39 PolarHBondContact O-N 3Å; T37-H39 VanDerWaalsContact O-N 3.1Å; T37-H39 PolarHBondContact OG1-N 2.97Å; T37-V40 PolarHBondContact N-O 2.96Å; T37-V40 PolarHBondContact OG1-N 2.79Å; T37-V40 PolarHBondContact OG1-O 2.94Å
38D92Very high96.8Very high102 Ų10233.6 Ų33.655%0.54518%0.175SC..SBendtrans-59-21.4173.3-56.9-44.6000113.3I6 S70I6-D38 WeakPolarHBondContact CD1-OD1 3.29Å; I6-D38 VanDerWaalsContact CG1-OD1 3.25Å; I6-D38 WeakPolarHBondContact CG1-OD1 3.32Å; D38-S70 WeakPolarHBondContact O-CB 3.48Å; D38-S70 PolarHBondContact O-OG 3.04Å
39H95.1Very high96.8Very high94 Ų9435.7 Ų35.744%0.43519%0.189SC..SBendtrans-106.4-35.7-175.4-62.5-68.2000114T37 H69 S70 E71T37-H39 PolarHBondContact O-N 3Å; T37-H39 VanDerWaalsContact O-N 3.1Å; T37-H39 PolarHBondContact OG1-N 2.97Å; H39-H69 CarbonylContact O-C 2.94Å; H39-H69 VanDerWaalsContact O-CA 3.24Å; H39-H69 WeakPolarHBondContact O-CA 3.45Å; H39-S70 WeakPolarHBondContact CA-OG 3.18Å; H39-S70 PolarHBondContact O-N 2.82Å; H39-E71 IonicContact CE1-OE1 2.92Å; H39-E71 IonicContact ND1-OE1 3Å
40V97.4Very high96.9Very high21 Ų2133.8 Ų33.813%0.12718%0.175CC..EExtended strand (participates in β ladder)trans-137.1129.3-168.5175.10000110.2G36 T37 I42 Y67 F68G36-V40 CarbonylContact C-O 3.53Å; T37-V40 PolarHBondContact N-O 2.96Å; T37-V40 PolarHBondContact OG1-N 2.79Å; T37-V40 PolarHBondContact OG1-O 2.94Å; V40-I42 HydrophobicContact CG1-CD1 4.06Å; V40-I42 HydrophobicContact CG1-CG1 3.75Å; V40-Y67 HydrophobicContact CG1-CD2 4.27Å; V40-Y67 HydrophobicContact CG1-CE2 3.73Å; V40-F68 WeakPolarHBondContact CA-O 3.49Å
41V98.4Very high97Very high2 Ų232 Ų321%0.01217%0.17CC..EExtended strand (participates in β ladder)trans-117.7129.1166.4177.20000108.9P7 I33 K35 F68 F95 L102P7-V41 HydrophobicContact CG-CG1 4Å; P7-V41 HydrophobicContact CG-CG2 3.68Å; I33-V41 HydrophobicContact CD1-CG1 3.71Å; K35-V41 CarbonylContact O-C 3.57Å; K35-V41 WeakPolarHBondContact O-CA 3.36Å; V41-F68 HydrophobicContact CB-CB 4.36Å; V41-F68 PolarHBondContact N-O 2.73Å; V41-F68 VanDerWaalsContact N-O 3.08Å; V41-F68 PolarHBondContact O-N 2.96Å; V41-F95 HydrophobicContact CB-CZ 4.37Å; V41-F95 HydrophobicContact CG2-CD2 4.39Å; V41-F95 HydrophobicContact CG2-CE1 4.29Å; V41-F95 HydrophobicContact CG2-CE2 3.6Å; V41-F95 HydrophobicContact CG2-CZ 3.54Å; V41-L102 HydrophobicContact CB-CD1 3.98Å; V41-L102 HydrophobicContact CG1-CD1 3.82Å; V41-L102 HydrophobicContact CG2-CD1 4.24Å
42I98.6Very high97Very high4 Ų433.5 Ų33.52%0.02118%0.177CC..EExtended strand (participates in β ladder)trans-122.5125.6174.3-55.3178000107.5L34 K35 V40 I65 V66 Y67 F166 W170L34-I42 HydrophobicContact CB-CG2 4.32Å; L34-I42 HydrophobicContact CD1-CG2 4.23Å; L34-I42 PolarHBondContact N-O 2.85Å; K35-I42 HydrophobicContact CB-CB 4.28Å; K35-I42 PolarHBondContact N-O 2.91Å; K35-I42 VanDerWaalsContact N-O 3.17Å; K35-I42 PolarHBondContact O-N 2.98Å; V40-I42 HydrophobicContact CG1-CD1 4.06Å; V40-I42 HydrophobicContact CG1-CG1 3.75Å; I42-I65 HydrophobicContact CG2-CG2 3.71Å; I42-V66 VanDerWaalsContact CA-O 3.31Å; I42-V66 WeakPolarHBondContact CA-O 3.12Å; I42-Y67 HydrophobicContact CD1-CD2 4.2Å; I42-Y67 HydrophobicContact CG1-CD2 3.96Å; I42-F166 HydrophobicContact CD1-CE2 3.85Å; I42-F166 HydrophobicContact CD1-CZ 4.07Å; I42-F166 HydrophobicContact CG2-CZ 4.41Å; I42-W170 HydrophobicContact CD1-CD2 3.94Å; I42-W170 HydrophobicContact CD1-CE3 4.49Å; I42-W170 HydrophobicContact CD1-CG 4.49Å; I42-W170 HydrophobicContact CD1-CH2 4.07Å; I42-W170 HydrophobicContact CD1-CZ2 3.43Å; I42-W170 VanDerWaalsContact CD1-CZ2 3.43Å; I42-W170 HydrophobicContact CG2-CB 4.45Å; I42-W170 HydrophobicContact CG2-CD2 3.94Å; I42-W170 HydrophobicContact CG2-CE3 4.16Å; I42-W170 HydrophobicContact CG2-CG 4.03Å
43G98.3Very high97Very high0 Ų036.9 Ų36.90%020%0.201CC..EExtended strand (participates in β ladder)trans-123.8158.5178.400000111.7T32 I65 V66T32-G43 CarbonylContact O-C 3.59Å; T32-G43 VanDerWaalsContact O-CA 3.23Å; T32-G43 WeakPolarHBondContact O-CA 3.27Å; G43-I65 CarbonylContact O-C 3.53Å; G43-I65 WeakPolarHBondContact O-CA 3.34Å; G43-V66 PolarHBondContact N-O 3.05Å; G43-V66 PolarHBondContact O-N 2.89Å
44G98.1Very high96.9Very high0 Ų041.2 Ų41.20%022%0.224CC..EExtended strand (participates in β ladder)trans-122.9138.1168.500000109.9T32 A64 Y174T32-G44 PolarHBondContact N-O 3.3Å; T32-G44 PolarHBondContact O-N 3.47Å; G44-A64 WeakPolarHBondContact CA-O 3.48Å; G44-Y174 WeakPolarHBondContact O-CE2 3.33Å
45N96.8Very high96.9Very high9 Ų943.7 Ų43.75%0.04825%0.249CC..EExtended strand (participates in β ladder)trans-135.9157.8168.264.355.9000110.6T31 T48 P63 A64 Y174T31-N45 PolarHBondContact OG1-ND2 2.95Å; N45-T48 HydrophobicContact CB-CG2 4.25Å; N45-P63 CarbonylContact O-C 3.54Å; N45-P63 WeakPolarHBondContact O-CA 3.42Å; N45-A64 PolarHBondContact N-O 3.04Å; N45-A64 PolarHBondContact O-N 3.03Å; N45-Y174 VanDerWaalsContact CA-OH 3.31Å; N45-Y174 WeakPolarHBondContact CA-OH 3.5Å
46D95.4Very high96.9Very high59 Ų5947.5 Ų47.532%0.31626%0.261SS..EExtended strand (participates in β ladder)trans-139.9103.9-179.3-165.4-8.5000107P63 Y174 Y180D46-P63 HydrophobicContact CB-CB 4.48Å; D46-P63 WeakPolarHBondContact OD1-CG 3.45Å; D46-Y174 HydrophobicContact CB-CE1 4.25Å; D46-Y174 PolarHBondContact N-OH 3.46Å; D46-Y180 PolarHBondContact OD2-OH 3.42Å
47H94.7Very high97Very high97 Ų9750.5 Ų50.545%0.44928%0.276SS..SBendtrans54.761-177-59.975.5000113.4I59 T60 R61H47-I59 HydrophobicContact CB-CG2 3.76Å; H47-I59 WeakPolarHBondContact O-CG2 3.31Å; H47-T60 WeakPolarHBondContact CA-O 3.38Å; H47-T60 WeakPolarHBondContact CA-OG1 3.33Å; H47-T60 PolarHBondContact CD2-O 3.25Å; H47-R61 PolarHBondContact NE2-O 3.32Å; H47-R61 VanDerWaalsContact NE2-O 3.08Å
48T96Very high97.1Very high7 Ų753.5 Ų53.54%0.04328%0.282CS..  trans-82.3145.4-179.2-165.60000112W28 E30 N45 I59 T60W28-T48 HydrophobicContact CB-CG2 4.27Å; W28-T48 HydrophobicContact CG-CG2 4.41Å; E30-T48 PolarHBondContact N-OG1 3.36Å; E30-T48 VanDerWaalsContact N-OG1 3.15Å; E30-T48 WeakPolarHBondContact O-CB 3.32Å; E30-T48 PolarHBondContact O-OG1 2.99Å; N45-T48 HydrophobicContact CB-CG2 4.25Å; T48-I59 WeakPolarHBondContact O-CA 3.39Å; T48-T60 HydrophobicContact CG2-CG2 3.84Å; T48-T60 PolarHBondContact N-OG1 3.5Å; T48-T60 PolarHBondContact O-N 3.03Å
49L98.3Very high97.4Very high72 Ų7253.4 Ų53.438%0.37728%0.28SS..EExtended strand (participates in β ladder)trans-73.8125174.8-178.974.2000110.1S29 I59S29-L49 WeakPolarHBondContact CB-O 3.43Å; S29-L49 PolarHBondContact N-O 3.15Å; S29-L49 PolarHBondContact OG-O 2.76Å; L49-I59 HydrophobicContact CD1-CG1 4.11Å
50V98.5Very high97.4Very high0 Ų049.7 Ų49.70%026%0.264CS..EExtended strand (participates in β ladder)trans-107.7130.1175.5-171.60000109.4R26 V27 W28 T57 W58 T60R26-V50 HydrophobicContact CB-CG1 4.3Å; V27-V50 CarbonylContact O-C 3.55Å; V27-V50 VanDerWaalsContact O-CA 3.29Å; V27-V50 WeakPolarHBondContact O-CA 3.18Å; W28-V50 HydrophobicContact CG-CG2 4.26Å; V50-T57 CarbonylContact O-C 3.6Å; V50-T57 WeakPolarHBondContact O-CA 3.42Å; V50-W58 HydrophobicContact CB-CD2 4.02Å; V50-W58 HydrophobicContact CB-CG 4.42Å; V50-W58 HydrophobicContact CB-CH2 4.45Å; V50-W58 HydrophobicContact CB-CZ2 3.88Å; V50-W58 HydrophobicContact CG1-CZ2 3.78Å; V50-W58 HydrophobicContact CG2-CD2 4.29Å; V50-W58 HydrophobicContact CG2-CE3 4.38Å; V50-W58 HydrophobicContact CG2-CH2 3.96Å; V50-W58 HydrophobicContact CG2-CZ2 3.87Å; V50-W58 HydrophobicContact CG2-CZ3 4.23Å; V50-W58 PolarHBondContact N-O 2.86Å; V50-W58 PolarHBondContact O-N 3.45Å; V50-T60 HydrophobicContact CG2-CG2 3.75Å
51T98.6Very high97.3Very high43 Ų4358.5 Ų58.526%0.26430%0.295SS..EExtended strand (participates in β ladder)trans-109.7123.6171.8-51.10000109.1R26 V27 R56 T57R26-T51 CarbonylContact C-O 3.55Å; R26-T51 VanDerWaalsContact CA-O 3.31Å; R26-T51 WeakPolarHBondContact CA-O 3.45Å; V27-T51 PolarHBondContact N-O 2.79Å; V27-T51 PolarHBondContact O-N 2.84Å; T51-R56 WeakPolarHBondContact CA-O 3.4Å; T51-T57 HydrophobicContact CG2-CG2 4.01Å
52E98.3Very high97.1Very high31 Ų3160.1 Ų60.115%0.14530%0.302CS..EExtended strand (participates in β ladder)trans-77.2163.4174.2-61.5-66.2165.800111.4R26 D54 G55 R56 W58R26-E52 VanDerWaalsContact CG-OE2 3.28Å; R26-E52 WeakPolarHBondContact CG-OE2 3.29Å; R26-E52 IonicContact CZ-OE2 2.83Å; R26-E52 IonicContact NE-OE1 2.53Å; R26-E52 PolarHBondContact NE-OE1 2.83Å; R26-E52 IonicContact NE-OE2 3.68Å; R26-E52 PolarHBondContact NE-OE2 2.66Å; R26-E52 IonicContact NH2-OE2 3.92Å; E52-D54 PolarHBondContact O-N 2.81Å; E52-D54 VanDerWaalsContact O-N 3.15Å; E52-G55 PolarHBondContact O-N 3.06Å; E52-R56 HydrophobicContact CB-CB 4.34Å; E52-R56 HydrophobicContact CG-CB 4.38Å; E52-R56 PolarHBondContact N-O 3.47Å; E52-W58 PolarHBondContact OE1-NE1 3.01Å
53S96.5Very high96.9Very high76 Ų7661.8 Ų61.853%0.53131%0.313SS..THydrogen-bonded Turntrans-57.8-27.417961.60000114.3I24 H25 G55I24-S53 WeakPolarHBondContact O-CB 3.36Å; H25-S53 WeakPolarHBondContact O-CB 3.23Å; H25-S53 PolarHBondContact O-N 2.84Å; S53-G55 VanDerWaalsContact C-N 3.34Å
54D96.9Very high96.9Very high91 Ų9162 Ų6249%0.48732%0.315SS..THydrogen-bonded Turntrans-905.4176.864.518.5000114.1E52 R56E52-D54 PolarHBondContact O-N 2.81Å; E52-D54 VanDerWaalsContact O-N 3.15Å; D54-R56 VanDerWaalsContact C-N 3.33Å; D54-R56 VanDerWaalsContact CG-NE 3.28Å; D54-R56 VanDerWaalsContact OD1-CB 3.27Å; D54-R56 WeakPolarHBondContact OD1-CB 3.31Å; D54-R56 VanDerWaalsContact OD1-CG 3.28Å; D54-R56 WeakPolarHBondContact OD1-CG 3.36Å; D54-R56 IonicContact OD1-CZ 3.93Å; D54-R56 PolarHBondContact OD1-N 3.28Å; D54-R56 IonicContact OD1-NE 3.06Å; D54-R56 PolarHBondContact OD1-NE 3.37Å; D54-R56 IonicContact OD1-NH2 3.91Å; D54-R56 IonicContact OD2-CZ 3.11Å; D54-R56 IonicContact OD2-NE 2.76Å; D54-R56 PolarHBondContact OD2-NE 2.65Å; D54-R56 IonicContact OD2-NH2 2.7Å; D54-R56 PolarHBondContact OD2-NH2 2.7Å
55G96.9Very high96.9Very high52 Ų5262 Ų6254%0.53632%0.315SS..SBendtrans84.5-2.2178.300000114.9E52 S53E52-G55 PolarHBondContact O-N 3.06Å; S53-G55 VanDerWaalsContact C-N 3.34Å
56R98.1Very high97Very high166 Ų16662 Ų6263%0.62632%0.315SS*.  trans-62148.9168.7-70.8-179.4-67160.5-2.7110.1T51 E52 D54T51-R56 WeakPolarHBondContact CA-O 3.4Å; E52-R56 HydrophobicContact CB-CB 4.34Å; E52-R56 HydrophobicContact CG-CB 4.38Å; E52-R56 PolarHBondContact N-O 3.47Å; D54-R56 VanDerWaalsContact C-N 3.33Å; D54-R56 VanDerWaalsContact CG-NE 3.28Å; D54-R56 VanDerWaalsContact OD1-CB 3.27Å; D54-R56 WeakPolarHBondContact OD1-CB 3.31Å; D54-R56 VanDerWaalsContact OD1-CG 3.28Å; D54-R56 WeakPolarHBondContact OD1-CG 3.36Å; D54-R56 IonicContact OD1-CZ 3.93Å; D54-R56 PolarHBondContact OD1-N 3.28Å; D54-R56 IonicContact OD1-NE 3.06Å; D54-R56 PolarHBondContact OD1-NE 3.37Å; D54-R56 IonicContact OD1-NH2 3.91Å; D54-R56 IonicContact OD2-CZ 3.11Å; D54-R56 IonicContact OD2-NE 2.76Å; D54-R56 PolarHBondContact OD2-NE 2.65Å; D54-R56 IonicContact OD2-NH2 2.7Å; D54-R56 PolarHBondContact OD2-NH2 2.7Å
57T98.1Very high97.2Very high85 Ų8559.9 Ų59.952%0.52130%0.303SS..EExtended strand (participates in β ladder)trans-129.6149.7178.659.30000112.1V50 T51V50-T57 CarbonylContact O-C 3.6Å; V50-T57 WeakPolarHBondContact O-CA 3.42Å; T51-T57 HydrophobicContact CG2-CG2 4.01Å
58W97.9Very high97.3Very high113 Ų11355.5 Ų55.543%0.42828%0.283SS..EExtended strand (participates in β ladder)trans-151.9168.1173.358.3-84.2000110V50 E52 T60V50-W58 HydrophobicContact CB-CD2 4.02Å; V50-W58 HydrophobicContact CB-CG 4.42Å; V50-W58 HydrophobicContact CB-CH2 4.45Å; V50-W58 HydrophobicContact CB-CZ2 3.88Å; V50-W58 HydrophobicContact CG1-CZ2 3.78Å; V50-W58 HydrophobicContact CG2-CD2 4.29Å; V50-W58 HydrophobicContact CG2-CE3 4.38Å; V50-W58 HydrophobicContact CG2-CH2 3.96Å; V50-W58 HydrophobicContact CG2-CZ2 3.87Å; V50-W58 HydrophobicContact CG2-CZ3 4.23Å; V50-W58 PolarHBondContact N-O 2.86Å; V50-W58 PolarHBondContact O-N 3.45Å; E52-W58 PolarHBondContact OE1-NE1 3.01Å; W58-T60 HydrophobicContact CH2-CG2 4.13Å; W58-T60 HydrophobicContact CZ3-CG2 3.83Å
59I97.9Very high97.4Very high100 Ų10056.3 Ų56.351%0.51329%0.286SS..EExtended strand (participates in β ladder)trans-114.8133.8-178.9-61.2175.8000108.7H47 T48 L49H47-I59 HydrophobicContact CB-CG2 3.76Å; H47-I59 WeakPolarHBondContact O-CG2 3.31Å; T48-I59 WeakPolarHBondContact O-CA 3.39Å; L49-I59 HydrophobicContact CD1-CG1 4.11Å
60T96.5Very high97.3Very high16 Ų1654.6 Ų54.610%0.09828%0.28CS..  trans-59.3143.117463.70000110.4H47 T48 V50 W58H47-T60 WeakPolarHBondContact CA-O 3.38Å; H47-T60 WeakPolarHBondContact CA-OG1 3.33Å; H47-T60 PolarHBondContact CD2-O 3.25Å; T48-T60 HydrophobicContact CG2-CG2 3.84Å; T48-T60 PolarHBondContact N-OG1 3.5Å; T48-T60 PolarHBondContact O-N 3.03Å; V50-T60 HydrophobicContact CG2-CG2 3.75Å; W58-T60 HydrophobicContact CH2-CG2 4.13Å; W58-T60 HydrophobicContact CZ3-CG2 3.83Å
61R93.8Very high97.2Very high205 Ų20560.3 Ų60.377%0.77431%0.307SS*.SBendtrans-91.9-9.4-174-52.9173.6176.6-177.2-0.9112.8H47H47-R61 PolarHBondContact NE2-O 3.32Å; H47-R61 VanDerWaalsContact NE2-O 3.08Å
62E93.9Very high97.2Very high37 Ų3761.1 Ų61.117%0.17331%0.305CS..SBendtrans-129.5139.9-167.9-57.38116800109.2M79 R81E62-M79 HydrophobicContact CB-CB 4.33Å; E62-R81 HydrophobicContact CG-CG 3.82Å; E62-R81 IonicContact OE1-CZ 3.61Å; E62-R81 IonicContact OE1-NE 3.29Å; E62-R81 PolarHBondContact OE1-NE 2.91Å; E62-R81 IonicContact OE1-NH2 3.32Å; E62-R81 PolarHBondContact OE1-NH2 3.17Å
63P95.7Very high97.2Very high39 Ų3962 Ų6225%0.25331%0.307SS..EExtended strand (participates in β ladder)trans-58.8145159.7-13.125.5000109.6N45 D46 F80N45-P63 CarbonylContact O-C 3.54Å; N45-P63 WeakPolarHBondContact O-CA 3.42Å; D46-P63 HydrophobicContact CB-CB 4.48Å; D46-P63 WeakPolarHBondContact OD1-CG 3.45Å; P63-F80 HydrophobicContact CB-CD2 4.11Å; P63-F80 VanDerWaalsContact O-CD2 3.28Å; P63-F80 WeakPolarHBondContact O-CD2 3.31Å; P63-F80 PolarHBondContact O-N 3.04Å
64A97.9Very high97.3Very high4 Ų458.4 Ų58.43%0.03328%0.282CS..EExtended strand (participates in β ladder)trans-142.6146.6-18000000113G44 N45 I77 C78 M79G44-A64 WeakPolarHBondContact CA-O 3.48Å; N45-A64 PolarHBondContact N-O 3.04Å; N45-A64 PolarHBondContact O-N 3.03Å; A64-I77 HydrophobicContact CB-CG2 3.88Å; A64-C78 CarbonylContact C-O 3.56Å; A64-C78 WeakPolarHBondContact CA-O 3.46Å; A64-M79 HydrophobicContact CB-CG 4.48Å
65I98.5Very high97.4Very high0 Ų054.1 Ų54.10%026%0.259CS..EExtended strand (participates in β ladder)trans-100.9128159.8-60.8-50.2000108.1L34 I42 G43 C78 F80 F166 W170L34-I65 HydrophobicContact CD1-CD1 3.72Å; I42-I65 HydrophobicContact CG2-CG2 3.71Å; G43-I65 CarbonylContact O-C 3.53Å; G43-I65 WeakPolarHBondContact O-CA 3.34Å; I65-C78 HydrophobicContact CB-CB 4.24Å; I65-C78 PolarHBondContact N-O 2.81Å; I65-C78 WeakPolarHBondContact O-CB 3.39Å; I65-C78 PolarHBondContact O-N 2.96Å; I65-F80 HydrophobicContact CD1-CE2 4.48Å; I65-F80 HydrophobicContact CG1-CE2 3.84Å; I65-F80 HydrophobicContact CG1-CZ 3.96Å; I65-F166 HydrophobicContact CG2-CE1 3.97Å; I65-F166 HydrophobicContact CG2-CZ 4.36Å; I65-W170 HydrophobicContact CD1-CB 4.41Å; I65-W170 HydrophobicContact CG1-CB 4.22Å; I65-W170 HydrophobicContact CG2-CB 4.1Å
66V98.6Very high97.5Very high8 Ų851.7 Ų51.75%0.04823%0.234CC..EExtended strand (participates in β ladder)trans-105.7142.5175.4-60.90000110.4I15 T31 I42 G43 F68 V76 I77I15-V66 HydrophobicContact CD1-CG2 4.01Å; T31-V66 HydrophobicContact CG2-CG2 3.79Å; I42-V66 VanDerWaalsContact CA-O 3.31Å; I42-V66 WeakPolarHBondContact CA-O 3.12Å; G43-V66 PolarHBondContact N-O 3.05Å; G43-V66 PolarHBondContact O-N 2.89Å; V66-F68 HydrophobicContact CB-CE2 3.86Å; V66-F68 HydrophobicContact CG2-CD2 4.49Å; V66-F68 HydrophobicContact CG2-CE2 3.78Å; V66-V76 CarbonylContact C-O 3.59Å; V66-V76 WeakPolarHBondContact CA-O 3.47Å; V66-I77 HydrophobicContact CG1-CG1 4.22Å; V66-I77 HydrophobicContact CG1-CG2 4.19Å
67Y98.7Very high97.5Very high15 Ų1545.1 Ų45.16%0.05921%0.211CC..EExtended strand (participates in β ladder)trans-131127.4-178.3174.9-86.3000110.1V40 I42 H69 N75 V76 W154 P161 F166V40-Y67 HydrophobicContact CG1-CD2 4.27Å; V40-Y67 HydrophobicContact CG1-CE2 3.73Å; I42-Y67 HydrophobicContact CD1-CD2 4.2Å; I42-Y67 HydrophobicContact CG1-CD2 3.96Å; Y67-H69 HydrophobicContact CE1-CB 4.08Å; Y67-H69 PolarHBondContact OH-CD2 2.76Å; Y67-N75 WeakPolarHBondContact O-CA 3.12Å; Y67-N75 WeakPolarHBondContact O-CB 3.23Å; Y67-V76 PolarHBondContact N-O 3.44Å; Y67-V76 PolarHBondContact O-N 2.87Å; Y67-W154 HydrophobicContact CE1-CZ3 4.15Å; Y67-P161 HydrophobicContact CD1-CB 4.48Å; Y67-P161 HydrophobicContact CD1-CG 4Å; Y67-P161 HydrophobicContact CD2-CB 4.49Å; Y67-P161 HydrophobicContact CE1-CG 4.4Å; Y67-P161 HydrophobicContact CG-CB 4.14Å; Y67-P161 HydrophobicContact CG-CG 4.16Å; Y67-F166 AromaticContact CD2-CE2 3.91Å; Y67-F166 HydrophobicContact CD2-CE2 3.91Å; Y67-F166 AromaticContact CD2-CZ 3.85Å; Y67-F166 HydrophobicContact CD2-CZ 3.85Å; Y67-F166 HydrophobicContact CE2-CE2 4.36Å; Y67-F166 HydrophobicContact CG-CZ 4.45Å
68F98.6Very high97.5Very high6 Ų641 Ų413%0.02619%0.186CC..EExtended strand (participates in β ladder)trans-125.8144.2175.7-61.3-91.5000110.1I15 V40 V41 V66 N75 F95 L102 Y104I15-F68 HydrophobicContact CD1-CE2 3.8Å; I15-F68 HydrophobicContact CD1-CZ 3.94Å; I15-F68 HydrophobicContact CG2-CZ 4.05Å; V40-F68 WeakPolarHBondContact CA-O 3.49Å; V41-F68 HydrophobicContact CB-CB 4.36Å; V41-F68 PolarHBondContact N-O 2.73Å; V41-F68 VanDerWaalsContact N-O 3.08Å; V41-F68 PolarHBondContact O-N 2.96Å; V66-F68 HydrophobicContact CB-CE2 3.86Å; V66-F68 HydrophobicContact CG2-CD2 4.49Å; V66-F68 HydrophobicContact CG2-CE2 3.78Å; F68-N75 HydrophobicContact CD1-CB 3.34Å; F68-N75 HydrophobicContact CE1-CB 3.37Å; F68-N75 HydrophobicContact CG-CB 4.15Å; F68-N75 HydrophobicContact CZ-CB 4.21Å; F68-F95 HydrophobicContact CB-CB 4.19Å; F68-F95 HydrophobicContact CB-CD1 3.55Å; F68-F95 HydrophobicContact CB-CE1 4.16Å; F68-F95 HydrophobicContact CB-CG 3.97Å; F68-F95 HydrophobicContact CD1-CB 4.15Å; F68-F95 HydrophobicContact CG-CB 4.45Å; F68-L102 HydrophobicContact CB-CD1 4.4Å; F68-L102 HydrophobicContact CD1-CD2 3.78Å; F68-L102 HydrophobicContact CD2-CD1 3.88Å; F68-L102 HydrophobicContact CD2-CD2 4.23Å; F68-L102 HydrophobicContact CE1-CD2 3.63Å; F68-L102 HydrophobicContact CE2-CD1 4.3Å; F68-L102 HydrophobicContact CE2-CD2 4.09Å; F68-L102 HydrophobicContact CG-CD1 4.01Å; F68-L102 HydrophobicContact CG-CD2 4.1Å; F68-L102 HydrophobicContact CZ-CD2 3.81Å; F68-Y104 HydrophobicContact CD1-CD1 4.46Å; F68-Y104 AromaticContact CE1-CD1 3.69Å; F68-Y104 HydrophobicContact CE1-CD1 3.69Å; F68-Y104 AromaticContact CE1-CE1 3.68Å; F68-Y104 HydrophobicContact CE1-CE1 3.68Å; F68-Y104 HydrophobicContact CZ-CE1 4.18Å
69H97.7Very high97.5Very high23 Ų2336.9 Ų36.911%0.10617%0.172CC..EExtended strand (participates in β ladder)trans-128.6139.5174.1-161.3-86.8000110.2H39 Y67 E71 Y72H39-H69 CarbonylContact O-C 2.94Å; H39-H69 VanDerWaalsContact O-CA 3.24Å; H39-H69 WeakPolarHBondContact O-CA 3.45Å; Y67-H69 HydrophobicContact CE1-CB 4.08Å; Y67-H69 PolarHBondContact OH-CD2 2.76Å; H69-E71 VanDerWaalsContact C-N 3.28Å; H69-E71 IonicContact CE1-OE2 3.42Å; H69-E71 PolarHBondContact ND1-N 2.88Å; H69-E71 VanDerWaalsContact ND1-N 3.13Å; H69-E71 PolarHBondContact O-N 2.99Å; H69-Y72 HydrophobicContact CB-CD2 3.85Å; H69-Y72 AromaticContact CD2-CD2 3.93Å; H69-Y72 AromaticContact CE1-CD2 3.73Å; H69-Y72 AromaticContact CE1-CE2 3.69Å; H69-Y72 AromaticContact CG-CD2 3.44Å; H69-Y72 VanDerWaalsContact CG-CD2 3.44Å; H69-Y72 AromaticContact ND1-CD2 3.27Å; H69-Y72 VanDerWaalsContact ND1-CD2 3.27Å; H69-Y72 WeakPolarHBondContact ND1-CD2 3.41Å; H69-Y72 AromaticContact ND1-CE2 3.74Å; H69-Y72 AromaticContact NE2-CE2 3.94Å
70S95.8Very high97.4Very high36 Ų3633.6 Ų33.625%0.25215%0.154SC..SBendtrans-82.3-5.5-176.565.40000114.1D38 H39 P94D38-S70 WeakPolarHBondContact O-CB 3.48Å; D38-S70 PolarHBondContact O-OG 3.04Å; H39-S70 WeakPolarHBondContact CA-OG 3.18Å; H39-S70 PolarHBondContact O-N 2.82Å; S70-P94 WeakPolarHBondContact O-CB 3.32Å
71E96.3Very high97.4Very high121 Ų12137.2 Ų37.257%0.56517%0.165SC*.SBendtrans-114.8-16178.7-54-180168.200114.1H39 H69H39-E71 IonicContact CE1-OE1 2.92Å; H39-E71 IonicContact ND1-OE1 3Å; H69-E71 VanDerWaalsContact C-N 3.28Å; H69-E71 IonicContact CE1-OE2 3.42Å; H69-E71 PolarHBondContact ND1-N 2.88Å; H69-E71 VanDerWaalsContact ND1-N 3.13Å; H69-E71 PolarHBondContact O-N 2.99Å
72Y98.5Very high97.4Very high60 Ų6037.5 Ų37.524%0.23518%0.175CC..SBendtrans-103.4142.8179.9-66.3-63.7000110.5H69 F74 I150 W154H69-Y72 HydrophobicContact CB-CD2 3.85Å; H69-Y72 AromaticContact CD2-CD2 3.93Å; H69-Y72 AromaticContact CE1-CD2 3.73Å; H69-Y72 AromaticContact CE1-CE2 3.69Å; H69-Y72 AromaticContact CG-CD2 3.44Å; H69-Y72 VanDerWaalsContact CG-CD2 3.44Å; H69-Y72 AromaticContact ND1-CD2 3.27Å; H69-Y72 VanDerWaalsContact ND1-CD2 3.27Å; H69-Y72 WeakPolarHBondContact ND1-CD2 3.41Å; H69-Y72 AromaticContact ND1-CE2 3.74Å; H69-Y72 AromaticContact NE2-CE2 3.94Å; Y72-F74 HydrophobicContact CD1-CE1 4.13Å; Y72-F74 HydrophobicContact CD1-CZ 4.12Å; Y72-F74 HydrophobicContact CD2-CZ 4.25Å; Y72-F74 HydrophobicContact CG-CE1 4.04Å; Y72-F74 HydrophobicContact CG-CE2 4.38Å; Y72-F74 AromaticContact CG-CZ 3.73Å; Y72-F74 HydrophobicContact CG-CZ 3.73Å; Y72-F74 PolarHBondContact O-N 2.92Å; Y72-F74 VanDerWaalsContact O-N 3.1Å; Y72-I150 HydrophobicContact CD1-CG2 4.05Å; Y72-I150 HydrophobicContact CE1-CG2 3.88Å; Y72-W154 AromaticContact CD2-CH2 3.75Å; Y72-W154 HydrophobicContact CD2-CH2 3.75Å; Y72-W154 AromaticContact CD2-CZ2 3.84Å; Y72-W154 HydrophobicContact CD2-CZ2 3.84Å; Y72-W154 HydrophobicContact CE1-CZ2 4.34Å; Y72-W154 AromaticContact CE2-CH2 3.44Å; Y72-W154 HydrophobicContact CE2-CH2 3.44Å; Y72-W154 VanDerWaalsContact CE2-CH2 3.44Å; Y72-W154 AromaticContact CE2-CZ2 3.19Å; Y72-W154 HydrophobicContact CE2-CZ2 3.19Å; Y72-W154 AromaticContact CZ-CZ2 3.48Å; Y72-W154 VanDerWaalsContact CZ-CZ2 3.48Å
73W98.5Very high97.5Very high48 Ų4840.9 Ų40.918%0.18220%0.195CC..SBendtrans-89.549.5-179.7-73.456.8000111.5L91 S92 P94 Y107 I140 I143 L144 N147W73-L91 WeakPolarHBondContact O-CA 3.46Å; W73-L91 WeakPolarHBondContact O-CD1 3.44Å; W73-S92 CarbonylContact C-O 3.58Å; W73-S92 WeakPolarHBondContact CA-O 3.46Å; W73-S92 WeakPolarHBondContact CB-O 3.35Å; W73-S92 PolarHBondContact O-N 3.47Å; W73-S92 VanDerWaalsContact O-O 3.08Å; W73-P94 VanDerWaalsContact CE2-CD 3.46Å; W73-P94 HydrophobicContact CG-CG 4.37Å; W73-Y107 HydrophobicContact CE3-CD2 4.39Å; W73-Y107 AromaticContact CE3-CE2 3.81Å; W73-Y107 HydrophobicContact CE3-CE2 3.81Å; W73-Y107 HydrophobicContact CZ3-CD2 4.41Å; W73-Y107 AromaticContact CZ3-CE2 3.47Å; W73-Y107 HydrophobicContact CZ3-CE2 3.47Å; W73-Y107 VanDerWaalsContact CZ3-CE2 3.47Å; W73-Y107 AromaticContact CZ3-CZ 3.82Å; W73-I140 HydrophobicContact CH2-CD1 3.43Å; W73-I140 VanDerWaalsContact CH2-CD1 3.43Å; W73-I140 HydrophobicContact CZ2-CD1 4.48Å; W73-I140 HydrophobicContact CZ3-CD1 3.76Å; W73-I140 HydrophobicContact CZ3-CG2 4.26Å; W73-I143 HydrophobicContact CB-CG2 4.27Å; W73-I143 HydrophobicContact CD2-CG2 3.37Å; W73-I143 HydrophobicContact CE3-CG2 3.9Å; W73-I143 HydrophobicContact CG-CG2 3.52Å; W73-I143 HydrophobicContact CZ2-CD1 4.27Å; W73-I143 HydrophobicContact CZ2-CG2 4.14Å; W73-I143 HydrophobicContact CZ3-CG2 4.45Å; W73-L144 HydrophobicContact CE3-CD2 4.03Å; W73-N147 HydrophobicContact CB-CB 3.91Å; W73-N147 VanDerWaalsContact CB-CG 3.5Å; W73-N147 PolarHBondContact N-OD1 3.14Å
74F98.8Very high97.5Very high2 Ų240.2 Ų40.21%0.00920%0.195CC..EExtended strand (participates in β ladder)trans-156.9156.7170.351.4-101.1000111.3Y72 V76 N90 L91 N147 I150 L151 W154Y72-F74 HydrophobicContact CD1-CE1 4.13Å; Y72-F74 HydrophobicContact CD1-CZ 4.12Å; Y72-F74 HydrophobicContact CD2-CZ 4.25Å; Y72-F74 HydrophobicContact CG-CE1 4.04Å; Y72-F74 HydrophobicContact CG-CE2 4.38Å; Y72-F74 AromaticContact CG-CZ 3.73Å; Y72-F74 HydrophobicContact CG-CZ 3.73Å; Y72-F74 PolarHBondContact O-N 2.92Å; Y72-F74 VanDerWaalsContact O-N 3.1Å; F74-V76 HydrophobicContact CD2-CG2 4.2Å; F74-N90 CarbonylContact C-O 3.56Å; F74-N90 WeakPolarHBondContact CA-O 3.43Å; F74-N90 WeakPolarHBondContact CB-O 3.36Å; F74-L91 HydrophobicContact CB-CD1 4.34Å; F74-N147 HydrophobicContact CD1-CB 4.26Å; F74-I150 HydrophobicContact CE1-CG2 4.1Å; F74-I150 HydrophobicContact CZ-CG2 4.39Å; F74-L151 HydrophobicContact CB-CD2 4.23Å; F74-L151 HydrophobicContact CD1-CB 3.91Å; F74-L151 HydrophobicContact CD1-CD1 4.34Å; F74-L151 HydrophobicContact CD1-CD2 4.36Å; F74-L151 HydrophobicContact CD1-CG 4.43Å; F74-L151 HydrophobicContact CD2-CD1 3.97Å; F74-L151 HydrophobicContact CE1-CB 3.9Å; F74-L151 HydrophobicContact CE1-CD1 4.37Å; F74-L151 HydrophobicContact CE2-CD1 4.01Å; F74-L151 HydrophobicContact CG-CB 4.47Å; F74-L151 HydrophobicContact CG-CD1 4.15Å; F74-L151 HydrophobicContact CG-CD2 4.22Å; F74-L151 HydrophobicContact CZ-CB 4.47Å; F74-L151 HydrophobicContact CZ-CD1 4.21Å; F74-W154 HydrophobicContact CE2-CE3 4.18Å; F74-W154 HydrophobicContact CE2-CZ3 4.24Å; F74-W154 HydrophobicContact CZ-CD2 4.27Å; F74-W154 HydrophobicContact CZ-CE3 4.18Å; F74-W154 HydrophobicContact CZ-CZ3 4.41Å
75N98.8Very high97.4Very high1 Ų142.6 Ų42.61%0.00521%0.206CC..EExtended strand (participates in β ladder)trans-124.3155.616466.884.6000109.9Y67 F68 C89 N90 S92Y67-N75 WeakPolarHBondContact O-CA 3.12Å; Y67-N75 WeakPolarHBondContact O-CB 3.23Å; F68-N75 HydrophobicContact CD1-CB 3.34Å; F68-N75 HydrophobicContact CE1-CB 3.37Å; F68-N75 HydrophobicContact CG-CB 4.15Å; F68-N75 HydrophobicContact CZ-CB 4.21Å; N75-C89 CarbonylContact O-C 3.58Å; N75-C89 VanDerWaalsContact O-CA 3.28Å; N75-C89 WeakPolarHBondContact O-CA 3.37Å; N75-N90 PolarHBondContact N-O 2.99Å; N75-N90 PolarHBondContact O-N 3.28Å; N75-N90 PolarHBondContact OD1-ND2 2.79Å; N75-S92 PolarHBondContact ND2-OG 2.98Å; N75-S92 VanDerWaalsContact ND2-OG 3.09Å
76V98.8Very high97.4Very high0 Ų043.8 Ų43.80%021%0.211CC..EExtended strand (participates in β ladder)trans-125.9127.8-173.9-177.40000110.3V66 Y67 F74 Y87 C89 L151 P161 F162V66-V76 CarbonylContact C-O 3.59Å; V66-V76 WeakPolarHBondContact CA-O 3.47Å; Y67-V76 PolarHBondContact N-O 3.44Å; Y67-V76 PolarHBondContact O-N 2.87Å; F74-V76 HydrophobicContact CD2-CG2 4.2Å; V76-Y87 HydrophobicContact CG1-CD1 3.97Å; V76-C89 HydrophobicContact CG2-CB 4.25Å; V76-L151 HydrophobicContact CG2-CD1 4.47Å; V76-P161 HydrophobicContact CB-CB 4.25Å; V76-P161 HydrophobicContact CB-CG 3.87Å; V76-P161 HydrophobicContact CG1-CB 4.09Å; V76-P161 HydrophobicContact CG1-CG 3.98Å; V76-P161 HydrophobicContact CG2-CG 3.76Å; V76-F162 HydrophobicContact CG1-CE1 4.32Å; V76-F162 HydrophobicContact CG1-CZ 4.1Å; V76-F162 HydrophobicContact CG2-CE2 4.45Å; V76-F162 HydrophobicContact CG2-CZ 4.15Å
77I98.5Very high97.4Very high28 Ų2844.9 Ų44.914%0.14422%0.215CC..EExtended strand (participates in β ladder)trans-107.8113.2174.4-50.4173.3000107.8A64 V66 M79 Y87 Y88A64-I77 HydrophobicContact CB-CG2 3.88Å; V66-I77 HydrophobicContact CG1-CG1 4.22Å; V66-I77 HydrophobicContact CG1-CG2 4.19Å; I77-M79 HydrophobicContact CG2-CG 3.93Å; I77-Y87 WeakPolarHBondContact O-CA 3.28Å; I77-Y88 PolarHBondContact N-O 3.44Å; I77-Y88 PolarHBondContact O-N 2.83Å
78C98.4Very high97.4Very high0 Ų047 Ų470%022%0.223CC..EExtended strand (participates in β ladder)trans-94.3102.8176.4-46.70000108.8A64 I65 Y86 Y87 I167A64-C78 CarbonylContact C-O 3.56Å; A64-C78 WeakPolarHBondContact CA-O 3.46Å; I65-C78 HydrophobicContact CB-CB 4.24Å; I65-C78 PolarHBondContact N-O 2.81Å; I65-C78 WeakPolarHBondContact O-CB 3.39Å; I65-C78 PolarHBondContact O-N 2.96Å; C78-Y86 CarbonylContact C-O 3.56Å; C78-Y86 WeakPolarHBondContact CA-O 3.28Å; C78-Y87 HydrophobicContact CB-CD1 4.15Å; C78-Y87 HydrophobicContact CB-CE1 4.14Å; C78-Y87 VanDerWaalsContact SG-CD1 3.57Å; C78-I167 HydrophobicContact CB-CD1 3.44Å; C78-I167 VanDerWaalsContact CB-CD1 3.44Å
79M97.7Very high97.4Very high26 Ų2646.7 Ų46.713%0.12822%0.221CC..EExtended strand (participates in β ladder)trans-94.6131.8-176.7-64.6170.9-74.600111.2E62 A64 I77 I85 Y86E62-M79 HydrophobicContact CB-CB 4.33Å; A64-M79 HydrophobicContact CB-CG 4.48Å; I77-M79 HydrophobicContact CG2-CG 3.93Å; M79-I85 WeakPolarHBondContact O-CA 3.38Å; M79-Y86 PolarHBondContact N-O 2.84Å; M79-Y86 PolarHBondContact O-N 2.94Å
80F96Very high97.4Very high31 Ų3145.9 Ų45.914%0.13622%0.218CC..EExtended strand (participates in β ladder)trans-93.3109176.8-60.2-79.8000110.8P63 I65 I85 I167 K171P63-F80 HydrophobicContact CB-CD2 4.11Å; P63-F80 VanDerWaalsContact O-CD2 3.28Å; P63-F80 WeakPolarHBondContact O-CD2 3.31Å; P63-F80 PolarHBondContact O-N 3.04Å; I65-F80 HydrophobicContact CD1-CE2 4.48Å; I65-F80 HydrophobicContact CG1-CE2 3.84Å; I65-F80 HydrophobicContact CG1-CZ 3.96Å; F80-I85 HydrophobicContact CD1-CG1 4.13Å; F80-I85 HydrophobicContact CE1-CG1 4.36Å; F80-I167 HydrophobicContact CE1-CG2 3.35Å; F80-I167 HydrophobicContact CZ-CD1 4.44Å; F80-I167 HydrophobicContact CZ-CG2 3.76Å; F80-K171 HydrophobicContact CD1-CD 4.31Å; F80-K171 HydrophobicContact CE1-CB 4.5Å; F80-K171 HydrophobicContact CE1-CD 3.77Å; F80-K171 HydrophobicContact CE1-CG 4.42Å; F80-K171 HydrophobicContact CZ-CB 4.07Å; F80-K171 HydrophobicContact CZ-CD 4.03Å; F80-K171 HydrophobicContact CZ-CG 4.17Å
81R95.7Very high97.6Very high91 Ų9144.2 Ų44.234%0.34321%0.206SC..EExtended strand (participates in β ladder)trans-112.2168.2175.1-62.6-172.1177.8179.2-3.3111.2E62 D83 G84 Y86E62-R81 HydrophobicContact CG-CG 3.82Å; E62-R81 IonicContact OE1-CZ 3.61Å; E62-R81 IonicContact OE1-NE 3.29Å; E62-R81 PolarHBondContact OE1-NE 2.91Å; E62-R81 IonicContact OE1-NH2 3.32Å; E62-R81 PolarHBondContact OE1-NH2 3.17Å; R81-D83 VanDerWaalsContact C-N 3.29Å; R81-D83 WeakPolarHBondContact CB-OD1 3.44Å; R81-D83 PolarHBondContact O-N 2.78Å; R81-G84 PolarHBondContact N-O 2.82Å; R81-G84 PolarHBondContact O-N 2.89Å; R81-Y86 HydrophobicContact CB-CD2 4.19Å; R81-Y86 HydrophobicContact CB-CE2 4.27Å; R81-Y86 HydrophobicContact CG-CD2 4.06Å; R81-Y86 HydrophobicContact CG-CE2 4.44Å
82E94.1Very high97.7Very high211 Ų21138.5 Ų38.599%0.98618%0.18SC*.THydrogen-bonded Turntrans-62.4-36.2179.3-65-175.8171.600112.6
83D95.5Very high97.7Very high109 Ų10936.5 Ų36.558%0.58317%0.174SC*.THydrogen-bonded Turntrans-91.9-0.3-178.264.9-27000113.8R81 Y86R81-D83 VanDerWaalsContact C-N 3.29Å; R81-D83 WeakPolarHBondContact CB-OD1 3.44Å; R81-D83 PolarHBondContact O-N 2.78Å; D83-Y86 WeakPolarHBondContact OD1-CE2 3.34Å; D83-Y86 PolarHBondContact OD2-OH 2.84Å
84G95.6Very high97.7Very high24 Ų2435.6 Ų35.625%0.24718%0.175CC..EExtended strand (participates in β ladder)trans143.1-165.3171.100000114.4R81R81-G84 PolarHBondContact N-O 2.82Å; R81-G84 PolarHBondContact O-N 2.89Å
85I97Very high97.6Very high54 Ų5436.4 Ų36.428%0.27718%0.178SC..EExtended strand (participates in β ladder)trans-97.1125.1-179.8-59.6154.5000108.7M79 F80 Y87 P115 I167M79-I85 WeakPolarHBondContact O-CA 3.38Å; F80-I85 HydrophobicContact CD1-CG1 4.13Å; F80-I85 HydrophobicContact CE1-CG1 4.36Å; I85-Y87 HydrophobicContact CG2-CD2 4.41Å; I85-Y87 HydrophobicContact CG2-CE1 4.34Å; I85-Y87 HydrophobicContact CG2-CE2 3.79Å; I85-P115 WeakPolarHBondContact O-CA 3.34Å; I85-I167 HydrophobicContact CD1-CB 4.29Å; I85-I167 HydrophobicContact CD1-CG1 4.26Å; I85-I167 HydrophobicContact CD1-CG2 3.68Å; I85-I167 HydrophobicContact CG2-CD1 4.29Å; I85-I167 HydrophobicContact CG2-CG1 4.46Å
86Y98.2Very high97.5Very high26 Ų2639.4 Ų39.410%0.10220%0.197CC..EExtended strand (participates in β ladder)trans-104.9146.5172.2-74.1-104000109.3C78 M79 R81 D83 V113 Y114 P115C78-Y86 CarbonylContact C-O 3.56Å; C78-Y86 WeakPolarHBondContact CA-O 3.28Å; M79-Y86 PolarHBondContact N-O 2.84Å; M79-Y86 PolarHBondContact O-N 2.94Å; R81-Y86 HydrophobicContact CB-CD2 4.19Å; R81-Y86 HydrophobicContact CB-CE2 4.27Å; R81-Y86 HydrophobicContact CG-CD2 4.06Å; R81-Y86 HydrophobicContact CG-CE2 4.44Å; D83-Y86 WeakPolarHBondContact OD1-CE2 3.34Å; D83-Y86 PolarHBondContact OD2-OH 2.84Å; Y86-V113 WeakPolarHBondContact CA-O 3.09Å; Y86-Y114 HydrophobicContact CD1-CD1 4.31Å; Y86-Y114 AromaticContact CE1-CD1 3.59Å; Y86-Y114 HydrophobicContact CE1-CD1 3.59Å; Y86-Y114 HydrophobicContact CE1-CE1 4.13Å; Y86-Y114 HydrophobicContact CE1-CG 4.33Å; Y86-P115 HydrophobicContact CD2-CG 3.72Å; Y86-P115 HydrophobicContact CE1-CG 4.31Å; Y86-P115 VanDerWaalsContact CE2-CD 3.49Å; Y86-P115 HydrophobicContact CE2-CG 3.31Å; Y86-P115 HydrophobicContact CG-CG 4.36Å
87Y98.6Very high97.3Very high31 Ų3139.9 Ų39.912%0.12220%0.2CC..EExtended strand (participates in β ladder)trans-116131170.1-51.9-103.3000108.7V76 I77 C78 I85 K112 V113 F162 I167V76-Y87 HydrophobicContact CG1-CD1 3.97Å; I77-Y87 WeakPolarHBondContact O-CA 3.28Å; C78-Y87 HydrophobicContact CB-CD1 4.15Å; C78-Y87 HydrophobicContact CB-CE1 4.14Å; C78-Y87 VanDerWaalsContact SG-CD1 3.57Å; I85-Y87 HydrophobicContact CG2-CD2 4.41Å; I85-Y87 HydrophobicContact CG2-CE1 4.34Å; I85-Y87 HydrophobicContact CG2-CE2 3.79Å; Y87-K112 WeakPolarHBondContact O-CA 3.49Å; Y87-V113 HydrophobicContact CD2-CB 4.02Å; Y87-V113 HydrophobicContact CD2-CG1 4.24Å; Y87-V113 HydrophobicContact CG-CB 4.38Å; Y87-V113 PolarHBondContact N-O 3.1Å; Y87-V113 PolarHBondContact O-N 3Å; Y87-F162 AromaticContact CD1-CD1 3.76Å; Y87-F162 HydrophobicContact CD1-CD1 3.76Å; Y87-F162 AromaticContact CD1-CE1 3.62Å; Y87-F162 HydrophobicContact CD1-CE1 3.62Å; Y87-F162 HydrophobicContact CD2-CD1 4.28Å; Y87-F162 HydrophobicContact CD2-CE1 4.29Å; Y87-F162 AromaticContact CE1-CD1 3.94Å; Y87-F162 HydrophobicContact CE1-CD1 3.94Å; Y87-F162 HydrophobicContact CE1-CE1 4.27Å; Y87-F162 HydrophobicContact CE2-CD1 4.45Å; Y87-F162 AromaticContact CG-CD1 3.95Å; Y87-F162 HydrophobicContact CG-CD1 3.95Å; Y87-F162 AromaticContact CG-CE1 3.63Å; Y87-F162 HydrophobicContact CG-CE1 3.63Å; Y87-I167 HydrophobicContact CE1-CD1 4.21Å; Y87-I167 HydrophobicContact CE1-CG1 4.49Å
88Y98.3Very high97Very high58 Ų5840.2 Ų40.223%0.22720%0.202CC..EExtended strand (participates in β ladder)trans-114.1121.6168-161.2-89000107.6I77 N90 D110 L122I77-Y88 PolarHBondContact N-O 3.44Å; I77-Y88 PolarHBondContact O-N 2.83Å; Y88-N90 WeakPolarHBondContact CD1-OD1 3.41Å; Y88-N90 VanDerWaalsContact CE1-OD1 3.23Å; Y88-N90 WeakPolarHBondContact CE1-OD1 3.39Å; Y88-D110 HydrophobicContact CE1-CB 3.99Å; Y88-D110 WeakPolarHBondContact CE1-OD1 3.31Å; Y88-D110 VanDerWaalsContact CZ-CG 3.44Å; Y88-D110 PolarHBondContact OH-OD2 2.88Å; Y88-L122 HydrophobicContact CE2-CD1 4.44Å
89C98.7Very high96.5Very high0 Ų047.9 Ų47.90%024%0.238CC..EExtended strand (participates in β ladder)trans-119106-172.1-43.70000108.3N75 V76 D110 I111 L151N75-C89 CarbonylContact O-C 3.58Å; N75-C89 VanDerWaalsContact O-CA 3.28Å; N75-C89 WeakPolarHBondContact O-CA 3.37Å; V76-C89 HydrophobicContact CG2-CB 4.25Å; C89-D110 CarbonylContact O-C 3.59Å; C89-D110 WeakPolarHBondContact O-CA 3.35Å; C89-I111 HydrophobicContact CB-CB 4.23Å; C89-I111 WeakPolarHBondContact CB-O 3.4Å; C89-I111 PolarHBondContact N-O 3.1Å; C89-I111 PolarHBondContact O-N 3.04Å; C89-I111 PolarHBondContact SG-O 3.2Å; C89-I111 VanDerWaalsContact SG-O 3.4Å; C89-L151 HydrophobicContact CB-CD1 4.23Å; C89-L151 HydrophobicContact CB-CD2 3.53Å; C89-L151 HydrophobicContact CB-CG 4.38Å
90N98.6Very high96.2Very high7 Ų752.1 Ų52.14%0.03726%0.257CS..EExtended strand (participates in β ladder)trans-84.4123.6178.1-41.2-97.9000108.7F74 N75 Y88 S92 D110F74-N90 CarbonylContact C-O 3.56Å; F74-N90 WeakPolarHBondContact CA-O 3.43Å; F74-N90 WeakPolarHBondContact CB-O 3.36Å; N75-N90 PolarHBondContact N-O 2.99Å; N75-N90 PolarHBondContact O-N 3.28Å; N75-N90 PolarHBondContact OD1-ND2 2.79Å; Y88-N90 WeakPolarHBondContact CD1-OD1 3.41Å; Y88-N90 VanDerWaalsContact CE1-OD1 3.23Å; Y88-N90 WeakPolarHBondContact CE1-OD1 3.39Å; N90-S92 PolarHBondContact O-N 2.7Å; N90-D110 WeakPolarHBondContact CA-OD1 3.28Å; N90-D110 PolarHBondContact OD1-OD1 3.2Å
91L98.6Very high96.3Very high0 Ų050.7 Ų50.70%025%0.251CS..EExtended strand (participates in β ladder)trans-72.3118.2167.2-74-74.1000106.8W73 F74 Y107 L109 I111 L144 N147 V148 L151W73-L91 WeakPolarHBondContact O-CA 3.46Å; W73-L91 WeakPolarHBondContact O-CD1 3.44Å; F74-L91 HydrophobicContact CB-CD1 4.34Å; L91-Y107 PolarHBondContact O-N 2.89Å; L91-Y107 VanDerWaalsContact O-N 3.14Å; L91-L109 HydrophobicContact CB-CB 4.08Å; L91-L109 VanDerWaalsContact CB-O 3.22Å; L91-L109 WeakPolarHBondContact CB-O 3.17Å; L91-L109 WeakPolarHBondContact CD2-O 3.14Å; L91-L109 HydrophobicContact CG-CB 4.3Å; L91-L109 HydrophobicContact CG-CD2 4.24Å; L91-L109 HydrophobicContact CG-CG 4.34Å; L91-L109 PolarHBondContact N-O 3.16Å; L91-I111 HydrophobicContact CD2-CG1 4.43Å; L91-L144 HydrophobicContact CB-CD2 4.07Å; L91-N147 HydrophobicContact CD1-CB 4Å; L91-V148 HydrophobicContact CD1-CG2 3.88Å; L91-V148 HydrophobicContact CD2-CG2 4.39Å; L91-V148 HydrophobicContact CG-CG2 3.95Å; L91-L151 HydrophobicContact CD2-CD2 3.84Å
92S98.5Very high96.4Very high2 Ų246.4 Ų46.41%0.01424%0.235CC..EExtended strand (participates in β ladder)trans-142166.6-167.468.90000110.8W73 N75 N90 I105W73-S92 CarbonylContact C-O 3.58Å; W73-S92 WeakPolarHBondContact CA-O 3.46Å; W73-S92 WeakPolarHBondContact CB-O 3.35Å; W73-S92 PolarHBondContact O-N 3.47Å; W73-S92 VanDerWaalsContact O-O 3.08Å; N75-S92 PolarHBondContact ND2-OG 2.98Å; N75-S92 VanDerWaalsContact ND2-OG 3.09Å; N90-S92 PolarHBondContact O-N 2.7Å; S92-I105 CarbonylContact C-O 3.51Å; S92-I105 WeakPolarHBondContact CA-O 3.46Å; S92-I105 WeakPolarHBondContact CB-O 3.28Å
93S98.5Very high96.6Very high17 Ų1737.6 Ų37.612%0.11919%0.194CC..PPolyproline II helixtrans-59.9159.7159.173.60000109.7I105S93-I105 PolarHBondContact N-O 3.47Å; S93-I105 PolarHBondContact OG-N 2.83Å
94P98.2Very high96.7Very high29 Ų2932.8 Ų32.819%0.18817%0.167CC..PPolyproline II helixtrans-53.6149.6160.3-2535.2000110.7S70 W73S70-P94 WeakPolarHBondContact O-CB 3.32Å; W73-P94 VanDerWaalsContact CE2-CD 3.46Å; W73-P94 HydrophobicContact CG-CG 4.37Å
95F97.3Very high96.8Very high20 Ų2033.9 Ų33.99%0.08817%0.167CC..PPolyproline II helixtrans-72.8151.1179.880-86000110.9V41 F68 C97 L102 K103V41-F95 HydrophobicContact CB-CZ 4.37Å; V41-F95 HydrophobicContact CG2-CD2 4.39Å; V41-F95 HydrophobicContact CG2-CE1 4.29Å; V41-F95 HydrophobicContact CG2-CE2 3.6Å; V41-F95 HydrophobicContact CG2-CZ 3.54Å; F68-F95 HydrophobicContact CB-CB 4.19Å; F68-F95 HydrophobicContact CB-CD1 3.55Å; F68-F95 HydrophobicContact CB-CE1 4.16Å; F68-F95 HydrophobicContact CB-CG 3.97Å; F68-F95 HydrophobicContact CD1-CB 4.15Å; F68-F95 HydrophobicContact CG-CB 4.45Å; F95-C97 HydrophobicContact CD2-CB 4.47Å; F95-C97 HydrophobicContact CE2-CB 4.44Å; F95-L102 HydrophobicContact CB-CD1 4.28Å; F95-L102 HydrophobicContact CB-CD2 3.98Å; F95-L102 HydrophobicContact CB-CG 4.06Å; F95-L102 HydrophobicContact CD2-CD1 3.79Å; F95-L102 HydrophobicContact CD2-CG 4Å; F95-L102 HydrophobicContact CE2-CD1 4.43Å; F95-L102 HydrophobicContact CG-CD1 4.12Å; F95-L102 HydrophobicContact CG-CG 4.33Å; F95-K103 CarbonylContact C-O 3.47Å; F95-K103 WeakPolarHBondContact CA-O 3.42Å
96V95.9Very high96.9Very high64 Ų6431.6 Ų31.639%0.38816%0.155SC..EExtended strand (participates in β ladder)trans-121.3154.1159.8-60.80000108.2L102 K103V96-L102 CarbonylContact O-C 3.34Å; V96-L102 WeakPolarHBondContact O-CA 3.39Å; V96-K103 HydrophobicContact CG2-CB 3.9Å; V96-K103 PolarHBondContact N-O 2.91Å; V96-K103 PolarHBondContact O-N 2.8Å
97C94.9Very high96.9Very high9 Ų930.5 Ų30.56%0.06115%0.151CC..EExtended strand (participates in β ladder)trans-133.9131.3176.8-164.80000109.5E4 S5 F95E4-C97 WeakPolarHBondContact CA-O 3.43Å; S5-C97 PolarHBondContact N-O 3.2Å; S5-C97 WeakPolarHBondContact O-CB 3.11Å; F95-C97 HydrophobicContact CD2-CB 4.47Å; F95-C97 HydrophobicContact CE2-CB 4.44Å
98D92.8Very high96.8Very high36 Ų3629.4 Ų29.419%0.19315%0.147CC..  trans-125.3-174171.162.723000110.6V2 S5 E100 A101 K103V2-D98 HydrophobicContact CG1-CB 4.04Å; S5-D98 WeakPolarHBondContact OG-CA 3.41Å; S5-D98 PolarHBondContact OG-O 3.48Å; D98-E100 PolarHBondContact O-N 2.76Å; D98-E100 VanDerWaalsContact O-N 3.1Å; D98-E100 WeakPolarHBondContact OD1-CA 3.41Å; D98-E100 VanDerWaalsContact OD1-CB 3.28Å; D98-E100 WeakPolarHBondContact OD1-CB 3.41Å; D98-E100 PolarHBondContact OD1-N 2.86Å; D98-A101 PolarHBondContact N-O 2.89Å; D98-A101 VanDerWaalsContact N-O 3.16Å; D98-A101 PolarHBondContact OD1-N 3.02Å; D98-K103 WeakPolarHBondContact OD1-CE 3.3Å; D98-K103 IonicContact OD1-NZ 3.23Å; D98-K103 PolarHBondContact OD1-NZ 2.93Å; D98-K103 WeakPolarHBondContact OD2-CE 3.48Å; D98-K103 IonicContact OD2-NZ 2.89Å; D98-K103 PolarHBondContact OD2-NZ 3.15Å
99E88.3Confident96.7Very high161 Ų16127.1 Ų27.175%0.75214%0.139SC*.SBendtrans-61.7-16.7-179.6-60.5176.5-164.900113.3R3R3-E99 IonicContact NH1-OE1 2.71Å
100E91.7Very high96.7Very high114 Ų11427.6 Ų27.653%0.53314%0.141SC..SBendtrans-92.3-51.2-178.8-172.4-163.9169.800111.9Q16 D98 K103Q16-E100 PolarHBondContact NE2-OE1 3.06Å; D98-E100 PolarHBondContact O-N 2.76Å; D98-E100 VanDerWaalsContact O-N 3.1Å; D98-E100 WeakPolarHBondContact OD1-CA 3.41Å; D98-E100 VanDerWaalsContact OD1-CB 3.28Å; D98-E100 WeakPolarHBondContact OD1-CB 3.41Å; D98-E100 PolarHBondContact OD1-N 2.86Å; E100-K103 IonicContact OE2-NZ 3.85Å; E100-K103 PolarHBondContact OE2-NZ 2.94Å
101A96.5Very high96.7Very high2 Ų227.2 Ų27.22%0.01714%0.139CC..EExtended strand (participates in β ladder)trans-162.8163.9-171.200000113.5K14 Q16 D98 K103K14-A101 HydrophobicContact CB-CB 3.97Å; K14-A101 WeakPolarHBondContact O-CA 3.31Å; K14-A101 WeakPolarHBondContact O-CB 3.46Å; Q16-A101 HydrophobicContact CB-CB 4.44Å; Q16-A101 HydrophobicContact CG-CB 3.74Å; D98-A101 PolarHBondContact N-O 2.89Å; D98-A101 VanDerWaalsContact N-O 3.16Å; D98-A101 PolarHBondContact OD1-N 3.02Å; A101-K103 HydrophobicContact CB-CG 4.17Å
102L97.9Very high96.7Very high0 Ų029.7 Ų29.70%015%0.15CC..EExtended strand (participates in β ladder)trans-79.1131.4155.9-178.2152.7000108.9I13 K14 I15 Q16 V41 F68 F95 V96 Y104I13-L102 HydrophobicContact CD1-CB 3.7Å; I13-L102 HydrophobicContact CD1-CD1 4.44Å; K14-L102 PolarHBondContact O-N 3.23Å; I15-L102 CarbonylContact C-O 3.58Å; I15-L102 WeakPolarHBondContact CA-O 3.33Å; I15-L102 HydrophobicContact CG1-CB 4.39Å; I15-L102 HydrophobicContact CG1-CD2 4.41Å; I15-L102 HydrophobicContact CG2-CD2 4.02Å; Q16-L102 PolarHBondContact N-O 2.86Å; V41-L102 HydrophobicContact CB-CD1 3.98Å; V41-L102 HydrophobicContact CG1-CD1 3.82Å; V41-L102 HydrophobicContact CG2-CD1 4.24Å; F68-L102 HydrophobicContact CB-CD1 4.4Å; F68-L102 HydrophobicContact CD1-CD2 3.78Å; F68-L102 HydrophobicContact CD2-CD1 3.88Å; F68-L102 HydrophobicContact CD2-CD2 4.23Å; F68-L102 HydrophobicContact CE1-CD2 3.63Å; F68-L102 HydrophobicContact CE2-CD1 4.3Å; F68-L102 HydrophobicContact CE2-CD2 4.09Å; F68-L102 HydrophobicContact CG-CD1 4.01Å; F68-L102 HydrophobicContact CG-CD2 4.1Å; F68-L102 HydrophobicContact CZ-CD2 3.81Å; F95-L102 HydrophobicContact CB-CD1 4.28Å; F95-L102 HydrophobicContact CB-CD2 3.98Å; F95-L102 HydrophobicContact CB-CG 4.06Å; F95-L102 HydrophobicContact CD2-CD1 3.79Å; F95-L102 HydrophobicContact CD2-CG 4Å; F95-L102 HydrophobicContact CE2-CD1 4.43Å; F95-L102 HydrophobicContact CG-CD1 4.12Å; F95-L102 HydrophobicContact CG-CG 4.33Å; V96-L102 CarbonylContact O-C 3.34Å; V96-L102 WeakPolarHBondContact O-CA 3.39Å; L102-Y104 HydrophobicContact CD2-CD1 4.16Å
103K98.2Very high96.7Very high27 Ų2729.9 Ų29.912%0.11715%0.151CC..EExtended strand (participates in β ladder)trans-129.5142.5-171.3-53.3178.1-179.5176.40110.9Q16 Y18 F95 V96 D98 E100 A101Q16-K103 HydrophobicContact CB-CG 4.27Å; Q16-K103 VanDerWaalsContact O-CA 3.28Å; Q16-K103 WeakPolarHBondContact O-CA 3.38Å; Y18-K103 HydrophobicContact CD2-CB 4.45Å; Y18-K103 HydrophobicContact CE2-CB 4.02Å; Y18-K103 HydrophobicContact CE2-CD 4.11Å; Y18-K103 HydrophobicContact CE2-CG 4.07Å; F95-K103 CarbonylContact C-O 3.47Å; F95-K103 WeakPolarHBondContact CA-O 3.42Å; V96-K103 HydrophobicContact CG2-CB 3.9Å; V96-K103 PolarHBondContact N-O 2.91Å; V96-K103 PolarHBondContact O-N 2.8Å; D98-K103 WeakPolarHBondContact OD1-CE 3.3Å; D98-K103 IonicContact OD1-NZ 3.23Å; D98-K103 PolarHBondContact OD1-NZ 2.93Å; D98-K103 WeakPolarHBondContact OD2-CE 3.48Å; D98-K103 IonicContact OD2-NZ 2.89Å; D98-K103 PolarHBondContact OD2-NZ 3.15Å; E100-K103 IonicContact OE2-NZ 3.85Å; E100-K103 PolarHBondContact OE2-NZ 2.94Å; A101-K103 HydrophobicContact CB-CG 4.17Å
104Y98.5Very high96.7Very high7 Ų732.2 Ų32.23%0.02716%0.158CC..EExtended strand (participates in β ladder)trans-150.7160.5171.163.9-90.5000111I15 Q16 S17 Y18 W28 F68 L102 D106I15-Y104 HydrophobicContact CG2-CD1 4.3Å; I15-Y104 HydrophobicContact CG2-CE1 3.67Å; Q16-Y104 PolarHBondContact O-N 2.89Å; Q16-Y104 VanDerWaalsContact O-N 3.14Å; S17-Y104 CarbonylContact C-O 3.53Å; S17-Y104 WeakPolarHBondContact CA-O 3.39Å; S17-Y104 VanDerWaalsContact CB-CZ 3.49Å; Y18-Y104 PolarHBondContact N-O 3.43Å; W28-Y104 WeakPolarHBondContact CH2-OH 3.39Å; F68-Y104 HydrophobicContact CD1-CD1 4.46Å; F68-Y104 AromaticContact CE1-CD1 3.69Å; F68-Y104 HydrophobicContact CE1-CD1 3.69Å; F68-Y104 AromaticContact CE1-CE1 3.68Å; F68-Y104 HydrophobicContact CE1-CE1 3.68Å; F68-Y104 HydrophobicContact CZ-CE1 4.18Å; L102-Y104 HydrophobicContact CD2-CD1 4.16Å; Y104-D106 HydrophobicContact CD2-CB 4.44Å; Y104-D106 HydrophobicContact CE2-CB 4.05Å
105I98.6Very high96.7Very high47 Ų4733.6 Ų33.624%0.24117%0.167CC..EExtended strand (participates in β ladder)trans-94.2126.1170.1-62.1168.8000108.3Y18 H20 S92 S93 Y107Y18-I105 CarbonylContact O-C 3.52Å; Y18-I105 WeakPolarHBondContact O-CA 3.43Å; H20-I105 HydrophobicContact CB-CG2 4.43Å; S92-I105 CarbonylContact C-O 3.51Å; S92-I105 WeakPolarHBondContact CA-O 3.46Å; S92-I105 WeakPolarHBondContact CB-O 3.28Å; S93-I105 PolarHBondContact N-O 3.47Å; S93-I105 PolarHBondContact OG-N 2.83Å; I105-Y107 HydrophobicContact CB-CE2 4.13Å; I105-Y107 HydrophobicContact CG2-CD1 4.44Å; I105-Y107 HydrophobicContact CG2-CD2 4.32Å; I105-Y107 HydrophobicContact CG2-CE1 3.97Å; I105-Y107 HydrophobicContact CG2-CE2 3.82Å
106D98.6Very high96.6Very high6 Ų638.1 Ų38.13%0.03219%0.192CC..EExtended strand (participates in β ladder)trans-91.8130.1175.9-176.886.4000110Y18 K19 H25 Y104 D108Y18-D106 PolarHBondContact O-N 3.34Å; K19-D106 IonicContact NZ-OD2 3.62Å; K19-D106 PolarHBondContact NZ-OD2 2.86Å; H25-D106 IonicContact CE1-OD2 3.75Å; H25-D106 IonicContact ND1-OD2 3.73Å; Y104-D106 HydrophobicContact CD2-CB 4.44Å; Y104-D106 HydrophobicContact CE2-CB 4.05Å; D106-D108 PolarHBondContact OD2-N 2.99Å
107Y98.3Very high96.5Very high4 Ų437.2 Ų37.22%0.01620%0.196CC..EExtended strand (participates in β ladder)trans-109.218.8-173.9-72.8-75000113.8H20 W73 L91 I105 L109 Y127 Y136 I140 L144H20-Y107 HydrophobicContact CB-CE1 4.23Å; H20-Y107 AromaticContact ND1-CE1 3.56Å; H20-Y107 AromaticContact ND1-CZ 3.96Å; H20-Y107 PolarHBondContact ND1-OH 2.81Å; W73-Y107 HydrophobicContact CE3-CD2 4.39Å; W73-Y107 AromaticContact CE3-CE2 3.81Å; W73-Y107 HydrophobicContact CE3-CE2 3.81Å; W73-Y107 HydrophobicContact CZ3-CD2 4.41Å; W73-Y107 AromaticContact CZ3-CE2 3.47Å; W73-Y107 HydrophobicContact CZ3-CE2 3.47Å; W73-Y107 VanDerWaalsContact CZ3-CE2 3.47Å; W73-Y107 AromaticContact CZ3-CZ 3.82Å; L91-Y107 PolarHBondContact O-N 2.89Å; L91-Y107 VanDerWaalsContact O-N 3.14Å; I105-Y107 HydrophobicContact CB-CE2 4.13Å; I105-Y107 HydrophobicContact CG2-CD1 4.44Å; I105-Y107 HydrophobicContact CG2-CD2 4.32Å; I105-Y107 HydrophobicContact CG2-CE1 3.97Å; I105-Y107 HydrophobicContact CG2-CE2 3.82Å; Y107-L109 PolarHBondContact O-N 3.02Å; Y107-Y127 WeakPolarHBondContact O-CD2 3.24Å; Y107-Y136 HydrophobicContact CD1-CD2 4.06Å; Y107-Y136 AromaticContact CD1-CE2 3.58Å; Y107-Y136 HydrophobicContact CD1-CE2 3.58Å; Y107-Y136 AromaticContact CD1-CZ 3.84Å; Y107-Y136 HydrophobicContact CE1-CD2 4.35Å; Y107-Y136 HydrophobicContact CE1-CE2 4.2Å; Y107-I140 HydrophobicContact CD1-CG2 4.23Å; Y107-I140 HydrophobicContact CE1-CG2 3.64Å; Y107-L144 HydrophobicContact CD1-CD1 3.86Å; Y107-L144 HydrophobicContact CD2-CD1 4.12Å; Y107-L144 HydrophobicContact CD2-CD2 3.69Å; Y107-L144 HydrophobicContact CD2-CG 4.44Å; Y107-L144 HydrophobicContact CE1-CD1 4.5Å; Y107-L144 HydrophobicContact CE2-CD2 4.4Å; Y107-L144 HydrophobicContact CG-CD1 3.64Å; Y107-L144 HydrophobicContact CG-CD2 3.96Å; Y107-L144 HydrophobicContact CG-CG 4.42Å
108D95.7Very high96.7Very high8 Ų843.2 Ų43.24%0.04322%0.221CC..EExtended strand (participates in β ladder)trans59.321.6173.3-56.3-80.9000114.9K19 D106 D123 E126 H130K19-D108 IonicContact NZ-OD1 3.82Å; K19-D108 PolarHBondContact NZ-OD1 3.45Å; K19-D108 IonicContact NZ-OD2 3.11Å; K19-D108 PolarHBondContact NZ-OD2 2.88Å; D106-D108 PolarHBondContact OD2-N 2.99Å; D108-D123 VanDerWaalsContact O-CB 3.31Å; D108-D123 WeakPolarHBondContact O-CB 3.24Å; D108-D123 VanDerWaalsContact O-O 3.09Å; D108-E126 HydrophobicContact CB-CB 4.43Å; D108-E126 HydrophobicContact CB-CG 4Å; D108-H130 IonicContact OD1-CE1 2.71Å; D108-H130 IonicContact OD1-ND1 2.73Å; D108-H130 PolarHBondContact OD1-ND1 2.9Å; D108-H130 IonicContact OD2-CE1 3.53Å; D108-H130 IonicContact OD2-CG 3.8Å; D108-H130 IonicContact OD2-ND1 2.78Å; D108-H130 PolarHBondContact OD2-ND1 2.78Å
109L97.4Very high96.9Very high9 Ų944.2 Ų44.25%0.04722%0.222CC..EExtended strand (participates in β ladder)trans-123127175.5-168.770000107.6L91 Y107 L121 E124 Y127 V148L91-L109 HydrophobicContact CB-CB 4.08Å; L91-L109 VanDerWaalsContact CB-O 3.22Å; L91-L109 WeakPolarHBondContact CB-O 3.17Å; L91-L109 WeakPolarHBondContact CD2-O 3.14Å; L91-L109 HydrophobicContact CG-CB 4.3Å; L91-L109 HydrophobicContact CG-CD2 4.24Å; L91-L109 HydrophobicContact CG-CG 4.34Å; L91-L109 PolarHBondContact N-O 3.16Å; Y107-L109 PolarHBondContact O-N 3.02Å; L109-L121 HydrophobicContact CD1-CD1 3.79Å; L109-L121 HydrophobicContact CD1-CD2 4.35Å; L109-L121 HydrophobicContact CD1-CG 4.06Å; L109-L121 HydrophobicContact CD2-CD1 4.29Å; L109-L121 HydrophobicContact CG-CD1 3.82Å; L109-E124 HydrophobicContact CD1-CG 3.84Å; L109-Y127 HydrophobicContact CB-CG 4.43Å; L109-V148 HydrophobicContact CD2-CG2 3.47Å; L109-V148 VanDerWaalsContact CD2-CG2 3.47Å; L109-V148 HydrophobicContact CG-CG2 4.42Å
110D98.4Very high97.4Very high10 Ų1041.3 Ų41.35%0.05321%0.208CC..EExtended strand (participates in β ladder)trans-135143.7-167.8-76-54.6000111.7Y88 C89 N90 L121 L122Y88-D110 HydrophobicContact CE1-CB 3.99Å; Y88-D110 WeakPolarHBondContact CE1-OD1 3.31Å; Y88-D110 VanDerWaalsContact CZ-CG 3.44Å; Y88-D110 PolarHBondContact OH-OD2 2.88Å; C89-D110 CarbonylContact O-C 3.59Å; C89-D110 WeakPolarHBondContact O-CA 3.35Å; N90-D110 WeakPolarHBondContact CA-OD1 3.28Å; N90-D110 PolarHBondContact OD1-OD1 3.2Å; D110-L121 CarbonylContact O-C 3.56Å; D110-L121 WeakPolarHBondContact O-CA 3.41Å; D110-L122 HydrophobicContact CB-CB 4.18Å; D110-L122 PolarHBondContact N-O 2.9Å; D110-L122 PolarHBondContact O-N 3.35Å
111I98.8Very high97.7Very high0 Ų038.1 Ų38.10%020%0.195CC..EExtended strand (participates in β ladder)trans-113.5122.1165.2-59.2-175.7000109.8C89 L91 V113 Y119 H120 L121 V148 L151 Q152 I155C89-I111 HydrophobicContact CB-CB 4.23Å; C89-I111 WeakPolarHBondContact CB-O 3.4Å; C89-I111 PolarHBondContact N-O 3.1Å; C89-I111 PolarHBondContact O-N 3.04Å; C89-I111 PolarHBondContact SG-O 3.2Å; C89-I111 VanDerWaalsContact SG-O 3.4Å; L91-I111 HydrophobicContact CD2-CG1 4.43Å; I111-V113 HydrophobicContact CG2-CG2 4.2Å; I111-Y119 HydrophobicContact CG2-CD2 3.86Å; I111-Y119 HydrophobicContact CG2-CG 4.26Å; I111-H120 WeakPolarHBondContact CA-O 3.45Å; I111-L121 HydrophobicContact CD1-CD1 4.4Å; I111-L121 HydrophobicContact CG1-CD1 3.78Å; I111-V148 HydrophobicContact CD1-CG1 4.36Å; I111-L151 HydrophobicContact CB-CD2 4.18Å; I111-L151 HydrophobicContact CD1-CB 4.42Å; I111-L151 HydrophobicContact CD1-CD2 3.77Å; I111-L151 HydrophobicContact CD1-CG 4.03Å; I111-L151 HydrophobicContact CG1-CD2 4.1Å; I111-Q152 HydrophobicContact CD1-CG 3.72Å; I111-I155 HydrophobicContact CD1-CD1 4.49Å; I111-I155 HydrophobicContact CG2-CD1 3.67Å
112K98.6Very high97.7Very high51 Ų5140.4 Ų40.422%0.22221%0.206CC..EExtended strand (participates in β ladder)trans-101.9123.3172.2-175.7172.8179.7-179.50110.8Y87 Y114 Y119 H120 L122Y87-K112 WeakPolarHBondContact O-CA 3.49Å; K112-Y114 HydrophobicContact CD-CE2 4.45Å; K112-Y114 HydrophobicContact CG-CE2 4.18Å; K112-Y119 CarbonylContact O-C 3.52Å; K112-Y119 WeakPolarHBondContact O-CA 3.47Å; K112-Y119 WeakPolarHBondContact O-CB 3.46Å; K112-H120 PolarHBondContact N-O 2.92Å; K112-H120 PolarHBondContact O-N 3.16Å; K112-L122 HydrophobicContact CB-CD1 3.61Å; K112-L122 HydrophobicContact CB-CG 4.45Å; K112-L122 HydrophobicContact CD-CD1 4.21Å
113V98.7Very high97.6Very high6 Ų643.6 Ų43.64%0.03622%0.224CC..EExtended strand (participates in β ladder)trans-109.3131.3177.2-166.70000109.9Y86 Y87 I111 K118 I155 F162Y86-V113 WeakPolarHBondContact CA-O 3.09Å; Y87-V113 HydrophobicContact CD2-CB 4.02Å; Y87-V113 HydrophobicContact CD2-CG1 4.24Å; Y87-V113 HydrophobicContact CG-CB 4.38Å; Y87-V113 PolarHBondContact N-O 3.1Å; Y87-V113 PolarHBondContact O-N 3Å; I111-V113 HydrophobicContact CG2-CG2 4.2Å; V113-K118 WeakPolarHBondContact CA-O 3.09Å; V113-I155 HydrophobicContact CG1-CG2 4.17Å; V113-I155 HydrophobicContact CG2-CD1 3.63Å; V113-I155 HydrophobicContact CG2-CG1 3.98Å; V113-I155 HydrophobicContact CG2-CG2 4.21Å; V113-F162 HydrophobicContact CG2-CE1 4.16Å
114Y98.3Very high97.5Very high67 Ų6747 Ų4726%0.26324%0.24SC..  trans-94.3159.3-177.6-65.4-97.3000111.2Y86 K112 N116 G117 K118 H120Y86-Y114 HydrophobicContact CD1-CD1 4.31Å; Y86-Y114 AromaticContact CE1-CD1 3.59Å; Y86-Y114 HydrophobicContact CE1-CD1 3.59Å; Y86-Y114 HydrophobicContact CE1-CE1 4.13Å; Y86-Y114 HydrophobicContact CE1-CG 4.33Å; K112-Y114 HydrophobicContact CD-CE2 4.45Å; K112-Y114 HydrophobicContact CG-CE2 4.18Å; Y114-N116 WeakPolarHBondContact CB-OD1 3.34Å; Y114-N116 PolarHBondContact O-N 2.78Å; Y114-G117 PolarHBondContact O-N 3.4Å; Y114-K118 WeakPolarHBondContact CD2-O 3.42Å; Y114-K118 PolarHBondContact N-O 2.91Å; Y114-H120 AromaticContact CE2-CD2 3.54Å
115P97Very high97.4Very high58 Ų5853.2 Ų53.238%0.37727%0.274SS..THydrogen-bonded Turntrans-56.1-26.2179.1-2834000114.7I85 Y86 G117I85-P115 WeakPolarHBondContact O-CA 3.34Å; Y86-P115 HydrophobicContact CD2-CG 3.72Å; Y86-P115 HydrophobicContact CE1-CG 4.31Å; Y86-P115 VanDerWaalsContact CE2-CD 3.49Å; Y86-P115 HydrophobicContact CE2-CG 3.31Å; Y86-P115 HydrophobicContact CG-CG 4.36Å; P115-G117 VanDerWaalsContact C-N 3.26Å; P115-G117 PolarHBondContact O-N 2.9Å
116N95.7Very high97.3Very high114 Ų11454.9 Ų54.961%0.6128%0.281SS*.THydrogen-bonded Turntrans-82.52.217766.88.6000114Y114 K118Y114-N116 WeakPolarHBondContact CB-OD1 3.34Å; Y114-N116 PolarHBondContact O-N 2.78Å; N116-K118 VanDerWaalsContact C-N 3.34Å; N116-K118 PolarHBondContact O-N 2.98Å; N116-K118 WeakPolarHBondContact OD1-CB 3.45Å; N116-K118 WeakPolarHBondContact OD1-CG 3.5Å; N116-K118 PolarHBondContact OD1-N 2.86Å
117G94.5Very high97.2Very high46 Ų4654.9 Ų54.947%0.47428%0.28SS..SBendtrans84.6-4.4179.700000115.4Y114 P115Y114-G117 PolarHBondContact O-N 3.4Å; P115-G117 VanDerWaalsContact C-N 3.26Å; P115-G117 PolarHBondContact O-N 2.9Å
118K97.8Very high97.1Very high135 Ų13559.3 Ų59.359%0.58730%0.301SS*.  trans-66.8150.3169.4-65.8-174.5178.2-175.30109.7V113 Y114 N116V113-K118 WeakPolarHBondContact CA-O 3.09Å; Y114-K118 WeakPolarHBondContact CD2-O 3.42Å; Y114-K118 PolarHBondContact N-O 2.91Å; N116-K118 VanDerWaalsContact C-N 3.34Å; N116-K118 PolarHBondContact O-N 2.98Å; N116-K118 WeakPolarHBondContact OD1-CB 3.45Å; N116-K118 WeakPolarHBondContact OD1-CG 3.5Å; N116-K118 PolarHBondContact OD1-N 2.86Å
119Y98.3Very high97.2Very high57 Ų5763.8 Ų63.822%0.22432%0.322CS..EExtended strand (participates in β ladder)trans-143157.1172.964.8-89.2000111.9I111 K112 Q152 I155 E156I111-Y119 HydrophobicContact CG2-CD2 3.86Å; I111-Y119 HydrophobicContact CG2-CG 4.26Å; K112-Y119 CarbonylContact O-C 3.52Å; K112-Y119 WeakPolarHBondContact O-CA 3.47Å; K112-Y119 WeakPolarHBondContact O-CB 3.46Å; Y119-Q152 HydrophobicContact CE2-CB 4.37Å; Y119-Q152 HydrophobicContact CE2-CG 3.71Å; Y119-I155 HydrophobicContact CD1-CG2 3.71Å; Y119-I155 HydrophobicContact CE1-CG2 4.11Å; Y119-I155 HydrophobicContact CG-CD1 4.47Å; Y119-I155 HydrophobicContact CG-CG2 4.31Å; Y119-E156 HydrophobicContact CE1-CG 4.28Å; Y119-E156 PolarHBondContact OH-OE1 3.39Å; Y119-E156 VanDerWaalsContact OH-OE1 3.1Å
120H98Very high97.2Very high99 Ų9964.7 Ų64.746%0.45833%0.326SS..EExtended strand (participates in β ladder)trans-134.2136.8177.4-64.2-58.3000109.8I111 K112 Y114 L122I111-H120 WeakPolarHBondContact CA-O 3.45Å; K112-H120 PolarHBondContact N-O 2.92Å; K112-H120 PolarHBondContact O-N 3.16Å; Y114-H120 AromaticContact CE2-CD2 3.54Å; H120-L122 HydrophobicContact CB-CD2 4.16Å
121L97.7Very high97.1Very high47 Ų4766.3 Ų66.325%0.24633%0.333CS..EExtended strand (participates in β ladder)trans-72.2136.1160.5-170.663.6000107.6L109 D110 I111 E124 V148L109-L121 HydrophobicContact CD1-CD1 3.79Å; L109-L121 HydrophobicContact CD1-CD2 4.35Å; L109-L121 HydrophobicContact CD1-CG 4.06Å; L109-L121 HydrophobicContact CD2-CD1 4.29Å; L109-L121 HydrophobicContact CG-CD1 3.82Å; D110-L121 CarbonylContact O-C 3.56Å; D110-L121 WeakPolarHBondContact O-CA 3.41Å; I111-L121 HydrophobicContact CD1-CD1 4.4Å; I111-L121 HydrophobicContact CG1-CD1 3.78Å; L121-E124 VanDerWaalsContact CD2-CD 3.5Å; L121-E124 HydrophobicContact CD2-CG 3.77Å; L121-E124 HydrophobicContact CG-CG 3.93Å; L121-V148 HydrophobicContact CD1-CG1 4.24Å; L121-V148 HydrophobicContact CD1-CG2 4.35Å; L121-V148 HydrophobicContact CD2-CG1 4.43Å
122L97.7Very high96.9Very high50 Ų5071.6 Ų71.626%0.26236%0.361SS..EExtended strand (participates in β ladder)trans-126.6158.1-176-58.4177000109.4Y88 D110 K112 H120 E124Y88-L122 HydrophobicContact CE2-CD1 4.44Å; D110-L122 HydrophobicContact CB-CB 4.18Å; D110-L122 PolarHBondContact N-O 2.9Å; D110-L122 PolarHBondContact O-N 3.35Å; K112-L122 HydrophobicContact CB-CD1 3.61Å; K112-L122 HydrophobicContact CB-CG 4.45Å; K112-L122 HydrophobicContact CD-CD1 4.21Å; H120-L122 HydrophobicContact CB-CD2 4.16Å; L122-E124 VanDerWaalsContact C-N 3.26Å; L122-E124 PolarHBondContact O-N 2.86Å
123D95.4Very high96.8Very high68 Ų6874.8 Ų74.836%0.36438%0.377SS..  trans63.723.5166.6-50.5-36000115.4D108 D125 E126 Y127D108-D123 VanDerWaalsContact O-CB 3.31Å; D108-D123 WeakPolarHBondContact O-CB 3.24Å; D108-D123 VanDerWaalsContact O-O 3.09Å; D123-D125 VanDerWaalsContact C-N 3.27Å; D123-D125 PolarHBondContact O-N 2.65Å; D123-E126 HydrophobicContact CB-CB 4.3Å; D123-E126 PolarHBondContact O-N 2.97Å; D123-Y127 PolarHBondContact O-N 3.3Å
124E96.2Very high96.7Very high98 Ų9876 Ų7646%0.45838%0.383SS..Hα-helixtrans-53.5-41.3175.1-66.6-178.6-105.900112.9L109 L121 L122 Y127 E128L109-E124 HydrophobicContact CD1-CG 3.84Å; L121-E124 VanDerWaalsContact CD2-CD 3.5Å; L121-E124 HydrophobicContact CD2-CG 3.77Å; L121-E124 HydrophobicContact CG-CG 3.93Å; L122-E124 VanDerWaalsContact C-N 3.26Å; L122-E124 PolarHBondContact O-N 2.86Å; E124-Y127 PolarHBondContact O-N 3.12Å; E124-E128 WeakPolarHBondContact O-CG 3.32Å; E124-E128 PolarHBondContact O-N 2.71Å
125D96.9Very high96.5Very high138 Ų13879 Ų7974%0.73840%0.404SS*.Hα-helixtrans-66.3-39177.7-67-23.3000112.1D123 E128 Q129D123-D125 VanDerWaalsContact C-N 3.27Å; D123-D125 PolarHBondContact O-N 2.65Å; D125-E128 PolarHBondContact O-N 3.09Å; D125-Q129 WeakPolarHBondContact O-CB 3.4Å; D125-Q129 PolarHBondContact O-N 3.46Å
126E95.9Very high96.4Very high82 Ų8277.1 Ų77.138%0.38339%0.389SS..Hα-helixtrans-69.3-42.9178-174.5169.6-163.100110.4D108 D123 E128 Q129 H130D108-E126 HydrophobicContact CB-CB 4.43Å; D108-E126 HydrophobicContact CB-CG 4Å; D123-E126 HydrophobicContact CB-CB 4.3Å; D123-E126 PolarHBondContact O-N 2.97Å; E126-E128 PolarHBondContact O-N 2.95Å; E126-Q129 PolarHBondContact O-N 2.78Å; E126-H130 VanDerWaalsContact O-CB 3.32Å; E126-H130 WeakPolarHBondContact O-CB 3.41Å; E126-H130 PolarHBondContact O-N 3.44Å; E126-H130 IonicContact OE1-CE1 3.58Å; E126-H130 PolarHBondContact OE1-CE1 2.9Å; E126-H130 VanDerWaalsContact OE1-CE1 3.28Å
127Y96.8Very high96.4Very high6 Ų674.8 Ų74.82%0.02438%0.38CS..Hα-helixtrans-54.7-51.7171.4169.2-112.2000112Y107 L109 D123 E124 Q129 H130 M131 Y136 D141 L144Y107-Y127 WeakPolarHBondContact O-CD2 3.24Å; L109-Y127 HydrophobicContact CB-CG 4.43Å; D123-Y127 PolarHBondContact O-N 3.3Å; E124-Y127 PolarHBondContact O-N 3.12Å; Y127-Q129 VanDerWaalsContact C-N 3.32Å; Y127-Q129 PolarHBondContact O-N 3.06Å; Y127-H130 PolarHBondContact O-N 3.08Å; Y127-M131 WeakPolarHBondContact O-CB 3.39Å; Y127-M131 PolarHBondContact O-N 2.91Å; Y127-Y136 HydrophobicContact CD2-CE2 4.06Å; Y127-Y136 AromaticContact CE2-CD2 3.92Å; Y127-Y136 HydrophobicContact CE2-CD2 3.92Å; Y127-Y136 AromaticContact CE2-CE2 3.8Å; Y127-Y136 HydrophobicContact CE2-CE2 3.8Å; Y127-D141 WeakPolarHBondContact CE1-OD1 3.33Å; Y127-D141 VanDerWaalsContact OH-CA 3.28Å; Y127-D141 WeakPolarHBondContact OH-CA 3.28Å; Y127-D141 WeakPolarHBondContact OH-CB 3.4Å; Y127-D141 PolarHBondContact OH-OD1 2.87Å; Y127-L144 HydrophobicContact CE2-CD1 3.55Å
128E95.9Very high96.4Very high97 Ų9779.1 Ų79.145%0.45339%0.388SS..Hα-helixtrans-61.9-40.6179.8-74.4-171.9177.200112.2E124 D125 E126 N132E124-E128 WeakPolarHBondContact O-CG 3.32Å; E124-E128 PolarHBondContact O-N 2.71Å; D125-E128 PolarHBondContact O-N 3.09Å; E126-E128 PolarHBondContact O-N 2.95Å; E128-N132 PolarHBondContact O-N 3.32Å; E128-N132 PolarHBondContact O-ND2 3.16Å
129Q97.3Very high96.4Very high102 Ų10278.1 Ų78.148%0.47739%0.389SS..Hα-helixtrans-61.5-51175.4176.2-178-51.700111.2D125 E126 Y127 N132 Q133D125-Q129 WeakPolarHBondContact O-CB 3.4Å; D125-Q129 PolarHBondContact O-N 3.46Å; E126-Q129 PolarHBondContact O-N 2.78Å; Y127-Q129 VanDerWaalsContact C-N 3.32Å; Y127-Q129 PolarHBondContact O-N 3.06Å; Q129-N132 PolarHBondContact O-N 3.31Å; Q129-Q133 HydrophobicContact CG-CG 4.35Å; Q129-Q133 WeakPolarHBondContact O-CG 3.25Å; Q129-Q133 PolarHBondContact O-N 2.84Å
130H96.9Very high96.4Very high28 Ų2876.4 Ų76.413%0.1338%0.383CS..Hα-helixtrans-67.6-35.7-177.6-78.4175.4000112.5D108 E126 Y127 N132 Q133 M134D108-H130 IonicContact OD1-CE1 2.71Å; D108-H130 IonicContact OD1-ND1 2.73Å; D108-H130 PolarHBondContact OD1-ND1 2.9Å; D108-H130 IonicContact OD2-CE1 3.53Å; D108-H130 IonicContact OD2-CG 3.8Å; D108-H130 IonicContact OD2-ND1 2.78Å; D108-H130 PolarHBondContact OD2-ND1 2.78Å; E126-H130 VanDerWaalsContact O-CB 3.32Å; E126-H130 WeakPolarHBondContact O-CB 3.41Å; E126-H130 PolarHBondContact O-N 3.44Å; E126-H130 IonicContact OE1-CE1 3.58Å; E126-H130 PolarHBondContact OE1-CE1 2.9Å; E126-H130 VanDerWaalsContact OE1-CE1 3.28Å; Y127-H130 PolarHBondContact O-N 3.08Å; H130-N132 VanDerWaalsContact C-N 3.26Å; H130-N132 PolarHBondContact O-N 3.35Å; H130-Q133 PolarHBondContact CD2-OE1 2.95Å; H130-Q133 PolarHBondContact O-N 2.88Å; H130-M134 HydrophobicContact CB-CE 3.51Å; H130-M134 WeakPolarHBondContact O-CB 3.48Å; H130-M134 PolarHBondContact O-N 3.14Å
131M96.1Very high96.3Very high44 Ų4472.6 Ų72.622%0.21737%0.366CS..Hα-helixtrans-53.9-45.1171.5-174.1-168.862.700111.4Y127 N135 Y136 D141Y127-M131 WeakPolarHBondContact O-CB 3.39Å; Y127-M131 PolarHBondContact O-N 2.91Å; M131-N135 WeakPolarHBondContact O-CA 2.99Å; M131-N135 PolarHBondContact O-N 3.1Å; M131-N135 VanDerWaalsContact O-N 3.07Å; M131-Y136 VanDerWaalsContact CA-CD2 3.45Å; M131-Y136 HydrophobicContact CB-CD2 3.68Å; M131-Y136 HydrophobicContact CB-CE2 4.09Å; M131-Y136 HydrophobicContact CB-CG 4.14Å; M131-Y136 HydrophobicContact CG-CD2 3.77Å; M131-Y136 HydrophobicContact CG-CG 4.01Å; M131-Y136 PolarHBondContact O-N 2.78Å; M131-D141 HydrophobicContact SD-CB 4.3Å
132N95.2Very high96.3Very high110 Ų11072.9 Ų72.959%0.58837%0.367SS*.Hα-helixtrans-72.9-44.7177.4-70.4-57.8000112.5E128 Q129 H130 M134 N135E128-N132 PolarHBondContact O-N 3.32Å; E128-N132 PolarHBondContact O-ND2 3.16Å; Q129-N132 PolarHBondContact O-N 3.31Å; H130-N132 VanDerWaalsContact C-N 3.26Å; H130-N132 PolarHBondContact O-N 3.35Å; N132-M134 PolarHBondContact O-N 2.73Å; N132-N135 PolarHBondContact O-N 3.34Å
133Q96.6Very high96.4Very high119 Ų11972.9 Ų72.956%0.55637%0.367SS*.Hα-helixtrans-66.4-38.9-176.5-72.8175.50.400113Q129 H130Q129-Q133 HydrophobicContact CG-CG 4.35Å; Q129-Q133 WeakPolarHBondContact O-CG 3.25Å; Q129-Q133 PolarHBondContact O-N 2.84Å; H130-Q133 PolarHBondContact CD2-OE1 2.95Å; H130-Q133 PolarHBondContact O-N 2.88Å
134M96.4Very high96.5Very high32 Ų3269.6 Ų69.616%0.15835%0.35CS..THydrogen-bonded Turntrans-101.17-178.4-69.3-175.8-84.600112.9K19 H20 D21 H130 N132 Y136K19-M134 HydrophobicContact CB-CE 4.28Å; K19-M134 HydrophobicContact CB-SD 3.84Å; H20-M134 HydrophobicContact CB-CB 4.38Å; H20-M134 HydrophobicContact CB-SD 4.15Å; D21-M134 HydrophobicContact CB-CG 4.1Å; D21-M134 HydrophobicContact CB-SD 3.96Å; H130-M134 HydrophobicContact CB-CE 3.51Å; H130-M134 WeakPolarHBondContact O-CB 3.48Å; H130-M134 PolarHBondContact O-N 3.14Å; N132-M134 PolarHBondContact O-N 2.73Å; M134-Y136 HydrophobicContact CB-CD1 3.88Å; M134-Y136 HydrophobicContact CB-CE1 3.5Å; M134-Y136 HydrophobicContact CE-CE1 3.82Å; M134-Y136 WeakPolarHBondContact CE-OH 3.31Å; M134-Y136 HydrophobicContact CG-CE1 4.4Å; M134-Y136 PolarHBondContact O-N 3.05Å; M134-Y136 HydrophobicContact SD-CE1 4.25Å
135N94.8Very high96.6Very high130 Ų13070.6 Ų70.670%0.69535%0.349SS*.THydrogen-bonded Turntrans51.153.9176.4-57.9-79.7000113M131 N132M131-N135 WeakPolarHBondContact O-CA 2.99Å; M131-N135 PolarHBondContact O-N 3.1Å; M131-N135 VanDerWaalsContact O-N 3.07Å; N132-N135 PolarHBondContact O-N 3.34Å
136Y94.5Very high96.6Very high17 Ų1771.6 Ų71.67%0.06734%0.343CS..  trans-58.3132.4178.7-62.2-2.8000109.3H20 Y107 Y127 M131 M134H20-Y136 HydrophobicContact CB-CD1 3.68Å; H20-Y136 HydrophobicContact CB-CE1 3.19Å; H20-Y136 AromaticContact CD2-CD1 3.56Å; H20-Y136 AromaticContact CG-CD1 3.48Å; H20-Y136 VanDerWaalsContact CG-CD1 3.48Å; H20-Y136 AromaticContact CG-CE1 3.59Å; Y107-Y136 HydrophobicContact CD1-CD2 4.06Å; Y107-Y136 AromaticContact CD1-CE2 3.58Å; Y107-Y136 HydrophobicContact CD1-CE2 3.58Å; Y107-Y136 AromaticContact CD1-CZ 3.84Å; Y107-Y136 HydrophobicContact CE1-CD2 4.35Å; Y107-Y136 HydrophobicContact CE1-CE2 4.2Å; Y127-Y136 HydrophobicContact CD2-CE2 4.06Å; Y127-Y136 AromaticContact CE2-CD2 3.92Å; Y127-Y136 HydrophobicContact CE2-CD2 3.92Å; Y127-Y136 AromaticContact CE2-CE2 3.8Å; Y127-Y136 HydrophobicContact CE2-CE2 3.8Å; M131-Y136 VanDerWaalsContact CA-CD2 3.45Å; M131-Y136 HydrophobicContact CB-CD2 3.68Å; M131-Y136 HydrophobicContact CB-CE2 4.09Å; M131-Y136 HydrophobicContact CB-CG 4.14Å; M131-Y136 HydrophobicContact CG-CD2 3.77Å; M131-Y136 HydrophobicContact CG-CG 4.01Å; M131-Y136 PolarHBondContact O-N 2.78Å; M134-Y136 HydrophobicContact CB-CD1 3.88Å; M134-Y136 HydrophobicContact CB-CE1 3.5Å; M134-Y136 HydrophobicContact CE-CE1 3.82Å; M134-Y136 WeakPolarHBondContact CE-OH 3.31Å; M134-Y136 HydrophobicContact CG-CE1 4.4Å; M134-Y136 PolarHBondContact O-N 3.05Å; M134-Y136 HydrophobicContact SD-CE1 4.25Å
137P95.7Very high96.8Very high66 Ų6668.3 Ų68.343%0.42933%0.328SS..  trans-57.7144.6172.5-24.132.3000111.3H20 D139 I140H20-P137 WeakPolarHBondContact NE2-CD 3.4Å; P137-D139 PolarHBondContact O-N 3.21Å; P137-D139 VanDerWaalsContact O-N 3.14Å; P137-I140 HydrophobicContact CB-CG1 4.15Å; P137-I140 HydrophobicContact CG-CG1 4.16Å; P137-I140 WeakPolarHBondContact O-CB 3.31Å; P137-I140 PolarHBondContact O-N 3.05Å
138H95.1Very high96.9Very high137 Ų13768.6 Ų68.663%0.63433%0.33SS*.Hα-helixtrans-55.7-34.8179.2-175.952.7000113.1I140 D141 I142H138-I140 VanDerWaalsContact C-N 3.25Å; H138-I140 PolarHBondContact O-N 2.91Å; H138-D141 PolarHBondContact O-N 3.24Å; H138-I142 PolarHBondContact O-N 2.9Å; H138-I142 VanDerWaalsContact O-N 3.13Å
139D97.5Very high97Very high113 Ų11368.1 Ų68.160%0.60433%0.331SS*.Hα-helixtrans-62.4-31.8176.9-67.1-14.2000112.7P137 I142 I143P137-D139 PolarHBondContact O-N 3.21Å; P137-D139 VanDerWaalsContact O-N 3.14Å; D139-I142 PolarHBondContact O-N 3.48Å; D139-I143 WeakPolarHBondContact O-CB 3.48Å; D139-I143 WeakPolarHBondContact O-CD1 3.42Å; D139-I143 WeakPolarHBondContact O-CG1 3.3Å; D139-I143 PolarHBondContact O-N 3.41Å
140I97Very high97Very high22 Ų2265.7 Ų65.711%0.11332%0.321CS..Hα-helixtrans-66.9-44.2176.2-61.9-64.9000110.3W73 Y107 P137 H138 I142 I143 L144W73-I140 HydrophobicContact CH2-CD1 3.43Å; W73-I140 VanDerWaalsContact CH2-CD1 3.43Å; W73-I140 HydrophobicContact CZ2-CD1 4.48Å; W73-I140 HydrophobicContact CZ3-CD1 3.76Å; W73-I140 HydrophobicContact CZ3-CG2 4.26Å; Y107-I140 HydrophobicContact CD1-CG2 4.23Å; Y107-I140 HydrophobicContact CE1-CG2 3.64Å; P137-I140 HydrophobicContact CB-CG1 4.15Å; P137-I140 HydrophobicContact CG-CG1 4.16Å; P137-I140 WeakPolarHBondContact O-CB 3.31Å; P137-I140 PolarHBondContact O-N 3.05Å; H138-I140 VanDerWaalsContact C-N 3.25Å; H138-I140 PolarHBondContact O-N 2.91Å; I140-I142 VanDerWaalsContact C-N 3.32Å; I140-I142 PolarHBondContact O-N 3.24Å; I140-I143 PolarHBondContact O-N 3.01Å; I140-I143 VanDerWaalsContact O-N 3.15Å; I140-L144 HydrophobicContact CG2-CD1 3.71Å; I140-L144 HydrophobicContact CG2-CG 4.19Å; I140-L144 WeakPolarHBondContact O-CG 3.22Å; I140-L144 PolarHBondContact O-N 3.29Å
141D96.9Very high97.1Very high19 Ų1964.4 Ų64.410%0.10231%0.314CS..Hα-helixtrans-60.3-43.6176.3178.371000111.4Y127 M131 H138 I143 L144 R145Y127-D141 WeakPolarHBondContact CE1-OD1 3.33Å; Y127-D141 VanDerWaalsContact OH-CA 3.28Å; Y127-D141 WeakPolarHBondContact OH-CA 3.28Å; Y127-D141 WeakPolarHBondContact OH-CB 3.4Å; Y127-D141 PolarHBondContact OH-OD1 2.87Å; M131-D141 HydrophobicContact SD-CB 4.3Å; H138-D141 PolarHBondContact O-N 3.24Å; D141-I143 VanDerWaalsContact C-N 3.33Å; D141-I143 PolarHBondContact O-N 3.22Å; D141-L144 PolarHBondContact O-N 3.35Å; D141-R145 VanDerWaalsContact CG-NE 3.31Å; D141-R145 WeakPolarHBondContact O-CB 3.15Å; D141-R145 WeakPolarHBondContact O-CG 3.46Å; D141-R145 PolarHBondContact O-N 2.78Å; D141-R145 IonicContact OD1-CZ 3.51Å; D141-R145 IonicContact OD1-NE 3.23Å; D141-R145 PolarHBondContact OD1-NE 3.23Å; D141-R145 IonicContact OD1-NH2 3.9Å; D141-R145 PolarHBondContact OD1-NH2 2.53Å; D141-R145 VanDerWaalsContact OD1-NH2 3.11Å; D141-R145 IonicContact OD2-CZ 3.78Å; D141-R145 IonicContact OD2-NE 2.78Å; D141-R145 PolarHBondContact OD2-NE 2.83Å; D141-R145 IonicContact OD2-NH2 3.28Å
142I98.1Very high97.2Very high52 Ų5264.6 Ų64.627%0.26732%0.315SS..Hα-helixtrans-59.3-44.5174.8-66.7167.9000111.1H138 D139 I140 R146H138-I142 PolarHBondContact O-N 2.9Å; H138-I142 VanDerWaalsContact O-N 3.13Å; D139-I142 PolarHBondContact O-N 3.48Å; I140-I142 VanDerWaalsContact C-N 3.32Å; I140-I142 PolarHBondContact O-N 3.24Å; I142-R146 VanDerWaalsContact O-CG 3.26Å; I142-R146 WeakPolarHBondContact O-CG 3.13Å; I142-R146 PolarHBondContact O-N 3.05Å; I142-R146 VanDerWaalsContact O-N 3.15Å
143I98.4Very high97.4Very high50 Ų5063.8 Ų63.826%0.25631%0.308SS..Hα-helixtrans-65.5-44.8-179.8-71163.4000111.1W73 D139 I140 D141 R146 N147W73-I143 HydrophobicContact CB-CG2 4.27Å; W73-I143 HydrophobicContact CD2-CG2 3.37Å; W73-I143 HydrophobicContact CE3-CG2 3.9Å; W73-I143 HydrophobicContact CG-CG2 3.52Å; W73-I143 HydrophobicContact CZ2-CD1 4.27Å; W73-I143 HydrophobicContact CZ2-CG2 4.14Å; W73-I143 HydrophobicContact CZ3-CG2 4.45Å; D139-I143 WeakPolarHBondContact O-CB 3.48Å; D139-I143 WeakPolarHBondContact O-CD1 3.42Å; D139-I143 WeakPolarHBondContact O-CG1 3.3Å; D139-I143 PolarHBondContact O-N 3.41Å; I140-I143 PolarHBondContact O-N 3.01Å; I140-I143 VanDerWaalsContact O-N 3.15Å; D141-I143 VanDerWaalsContact C-N 3.33Å; D141-I143 PolarHBondContact O-N 3.22Å; I143-R146 PolarHBondContact O-N 3.43Å; I143-N147 PolarHBondContact O-N 3.31Å; I143-N147 PolarHBondContact O-ND2 3.02Å
144L98.2Very high97.5Very high0 Ų059.5 Ų59.50%029%0.286CS..Hα-helixtrans-64.3-47.4-179-71.2169.2000111W73 L91 Y107 Y127 I140 D141 R146 N147 V148W73-L144 HydrophobicContact CE3-CD2 4.03Å; L91-L144 HydrophobicContact CB-CD2 4.07Å; Y107-L144 HydrophobicContact CD1-CD1 3.86Å; Y107-L144 HydrophobicContact CD2-CD1 4.12Å; Y107-L144 HydrophobicContact CD2-CD2 3.69Å; Y107-L144 HydrophobicContact CD2-CG 4.44Å; Y107-L144 HydrophobicContact CE1-CD1 4.5Å; Y107-L144 HydrophobicContact CE2-CD2 4.4Å; Y107-L144 HydrophobicContact CG-CD1 3.64Å; Y107-L144 HydrophobicContact CG-CD2 3.96Å; Y107-L144 HydrophobicContact CG-CG 4.42Å; Y127-L144 HydrophobicContact CE2-CD1 3.55Å; I140-L144 HydrophobicContact CG2-CD1 3.71Å; I140-L144 HydrophobicContact CG2-CG 4.19Å; I140-L144 WeakPolarHBondContact O-CG 3.22Å; I140-L144 PolarHBondContact O-N 3.29Å; D141-L144 PolarHBondContact O-N 3.35Å; L144-R146 VanDerWaalsContact C-N 3.31Å; L144-R146 PolarHBondContact O-N 3.48Å; L144-N147 CarbonylContact O-C 3.48Å; L144-N147 WeakPolarHBondContact O-CA 3.38Å; L144-N147 PolarHBondContact O-N 3.28Å; L144-V148 WeakPolarHBondContact O-CG2 2.91Å; L144-V148 PolarHBondContact O-N 2.99Å
145R97.4Very high97.6Very high119 Ų11958.7 Ų58.745%0.44928%0.283SS..Hα-helixtrans-58.4-42.4176.5-69.1-179.5-170.1-77.3-7112.2D141 N147 V148 D149D141-R145 VanDerWaalsContact CG-NE 3.31Å; D141-R145 WeakPolarHBondContact O-CB 3.15Å; D141-R145 WeakPolarHBondContact O-CG 3.46Å; D141-R145 PolarHBondContact O-N 2.78Å; D141-R145 IonicContact OD1-CZ 3.51Å; D141-R145 IonicContact OD1-NE 3.23Å; D141-R145 PolarHBondContact OD1-NE 3.23Å; D141-R145 IonicContact OD1-NH2 3.9Å; D141-R145 PolarHBondContact OD1-NH2 2.53Å; D141-R145 VanDerWaalsContact OD1-NH2 3.11Å; D141-R145 IonicContact OD2-CZ 3.78Å; D141-R145 IonicContact OD2-NE 2.78Å; D141-R145 PolarHBondContact OD2-NE 2.83Å; D141-R145 IonicContact OD2-NH2 3.28Å; R145-N147 VanDerWaalsContact C-N 3.31Å; R145-N147 PolarHBondContact O-N 2.84Å; R145-V148 WeakPolarHBondContact O-CB 3.07Å; R145-V148 PolarHBondContact O-N 2.92Å; R145-D149 PolarHBondContact O-N 3.09Å
146R98.5Very high97.8Very high159 Ų15958.2 Ų58.260%0.628%0.276SS*.Hα-helixtrans-62.7-36.7173.5-73173.2-178.2179.34112.6I142 I143 L144 D149 I150I142-R146 VanDerWaalsContact O-CG 3.26Å; I142-R146 WeakPolarHBondContact O-CG 3.13Å; I142-R146 PolarHBondContact O-N 3.05Å; I142-R146 VanDerWaalsContact O-N 3.15Å; I143-R146 PolarHBondContact O-N 3.43Å; L144-R146 VanDerWaalsContact C-N 3.31Å; L144-R146 PolarHBondContact O-N 3.48Å; R146-D149 PolarHBondContact O-N 2.91Å; R146-I150 VanDerWaalsContact O-CG1 3.29Å; R146-I150 WeakPolarHBondContact O-CG1 3.47Å; R146-I150 PolarHBondContact O-N 3.18Å
147N98.6Very high97.9Very high12 Ų1262.2 Ų62.26%0.06430%0.295CS..Hα-helixtrans-76.5-27.2178.8-83.5-92.3000112.8W73 F74 L91 I143 L144 R145 I150 L151W73-N147 HydrophobicContact CB-CB 3.91Å; W73-N147 VanDerWaalsContact CB-CG 3.5Å; W73-N147 PolarHBondContact N-OD1 3.14Å; F74-N147 HydrophobicContact CD1-CB 4.26Å; L91-N147 HydrophobicContact CD1-CB 4Å; I143-N147 PolarHBondContact O-N 3.31Å; I143-N147 PolarHBondContact O-ND2 3.02Å; L144-N147 CarbonylContact O-C 3.48Å; L144-N147 WeakPolarHBondContact O-CA 3.38Å; L144-N147 PolarHBondContact O-N 3.28Å; R145-N147 VanDerWaalsContact C-N 3.31Å; R145-N147 PolarHBondContact O-N 2.84Å; N147-I150 PolarHBondContact O-N 2.84Å; N147-L151 WeakPolarHBondContact O-CB 3.17Å; N147-L151 PolarHBondContact O-N 3.45Å
148V98.6Very high98Very high12 Ų1265.3 Ų65.37%0.07330%0.302CS..Hα-helixtrans-57.9-50.9165.2171.80000109.6L91 L109 I111 L121 L144 R145 I150 L151 Q152L91-V148 HydrophobicContact CD1-CG2 3.88Å; L91-V148 HydrophobicContact CD2-CG2 4.39Å; L91-V148 HydrophobicContact CG-CG2 3.95Å; L109-V148 HydrophobicContact CD2-CG2 3.47Å; L109-V148 VanDerWaalsContact CD2-CG2 3.47Å; L109-V148 HydrophobicContact CG-CG2 4.42Å; I111-V148 HydrophobicContact CD1-CG1 4.36Å; L121-V148 HydrophobicContact CD1-CG1 4.24Å; L121-V148 HydrophobicContact CD1-CG2 4.35Å; L121-V148 HydrophobicContact CD2-CG1 4.43Å; L144-V148 WeakPolarHBondContact O-CG2 2.91Å; L144-V148 PolarHBondContact O-N 2.99Å; R145-V148 WeakPolarHBondContact O-CB 3.07Å; R145-V148 PolarHBondContact O-N 2.92Å; V148-I150 PolarHBondContact O-N 3.1Å; V148-L151 PolarHBondContact O-N 2.85Å; V148-Q152 HydrophobicContact CG1-CG 4.46Å; V148-Q152 VanDerWaalsContact O-CG 3.3Å; V148-Q152 WeakPolarHBondContact O-CG 3.04Å; V148-Q152 PolarHBondContact O-N 2.76Å
149D98.6Very high98.1Very high88 Ų8863.2 Ų63.247%0.47129%0.291SS..Hα-helixtrans-60.1-44.4178.6-65.5-25.9000112.1R145 R146 Q152 Q153R145-D149 PolarHBondContact O-N 3.09Å; R146-D149 PolarHBondContact O-N 2.91Å; D149-Q152 PolarHBondContact O-N 2.79Å; D149-Q153 VanDerWaalsContact O-CG 3.31Å; D149-Q153 WeakPolarHBondContact O-CG 3.27Å; D149-Q153 PolarHBondContact O-N 3.13Å
150I98.7Very high98Very high51 Ų5159.2 Ų59.226%0.26228%0.277SS..Hα-helixtrans-62.3-44.8177.4-69.2164.1000110.8Y72 F74 R146 N147 V148 Q153 W154Y72-I150 HydrophobicContact CD1-CG2 4.05Å; Y72-I150 HydrophobicContact CE1-CG2 3.88Å; F74-I150 HydrophobicContact CE1-CG2 4.1Å; F74-I150 HydrophobicContact CZ-CG2 4.39Å; R146-I150 VanDerWaalsContact O-CG1 3.29Å; R146-I150 WeakPolarHBondContact O-CG1 3.47Å; R146-I150 PolarHBondContact O-N 3.18Å; N147-I150 PolarHBondContact O-N 2.84Å; V148-I150 PolarHBondContact O-N 3.1Å; I150-Q153 WeakPolarHBondContact O-CB 3.4Å; I150-Q153 PolarHBondContact O-N 3.29Å; I150-W154 PolarHBondContact O-N 3.03Å
151L98.7Very high98.1Very high0 Ų058.2 Ų58.20%027%0.271CS..Hα-helixtrans-65.4-42.3-179178.558.3000111.2F74 V76 C89 L91 I111 N147 V148 Q153 W154 I155 F162F74-L151 HydrophobicContact CB-CD2 4.23Å; F74-L151 HydrophobicContact CD1-CB 3.91Å; F74-L151 HydrophobicContact CD1-CD1 4.34Å; F74-L151 HydrophobicContact CD1-CD2 4.36Å; F74-L151 HydrophobicContact CD1-CG 4.43Å; F74-L151 HydrophobicContact CD2-CD1 3.97Å; F74-L151 HydrophobicContact CE1-CB 3.9Å; F74-L151 HydrophobicContact CE1-CD1 4.37Å; F74-L151 HydrophobicContact CE2-CD1 4.01Å; F74-L151 HydrophobicContact CG-CB 4.47Å; F74-L151 HydrophobicContact CG-CD1 4.15Å; F74-L151 HydrophobicContact CG-CD2 4.22Å; F74-L151 HydrophobicContact CZ-CB 4.47Å; F74-L151 HydrophobicContact CZ-CD1 4.21Å; V76-L151 HydrophobicContact CG2-CD1 4.47Å; C89-L151 HydrophobicContact CB-CD1 4.23Å; C89-L151 HydrophobicContact CB-CD2 3.53Å; C89-L151 HydrophobicContact CB-CG 4.38Å; L91-L151 HydrophobicContact CD2-CD2 3.84Å; I111-L151 HydrophobicContact CB-CD2 4.18Å; I111-L151 HydrophobicContact CD1-CB 4.42Å; I111-L151 HydrophobicContact CD1-CD2 3.77Å; I111-L151 HydrophobicContact CD1-CG 4.03Å; I111-L151 HydrophobicContact CG1-CD2 4.1Å; N147-L151 WeakPolarHBondContact O-CB 3.17Å; N147-L151 PolarHBondContact O-N 3.45Å; V148-L151 PolarHBondContact O-N 2.85Å; L151-Q153 VanDerWaalsContact C-N 3.35Å; L151-Q153 PolarHBondContact O-N 3.14Å; L151-W154 WeakPolarHBondContact O-CB 3.28Å; L151-W154 PolarHBondContact O-N 3.4Å; L151-W154 VanDerWaalsContact O-N 3.12Å; L151-I155 HydrophobicContact CD1-CD1 4.38Å; L151-I155 HydrophobicContact CG-CD1 4.13Å; L151-I155 VanDerWaalsContact O-CG1 3.3Å; L151-I155 WeakPolarHBondContact O-CG1 3.21Å; L151-I155 PolarHBondContact O-N 3.31Å; L151-F162 HydrophobicContact CD1-CE2 3.83Å; L151-F162 HydrophobicContact CD1-CZ 3.98Å
152Q98.6Very high98.1Very high49 Ų4958 Ų5823%0.22927%0.27CS..Hα-helixtrans-59.5-45.6173.2-70.9-179.1-10.200111.2I111 Y119 V148 D149 W154 I155 E156I111-Q152 HydrophobicContact CD1-CG 3.72Å; Y119-Q152 HydrophobicContact CE2-CB 4.37Å; Y119-Q152 HydrophobicContact CE2-CG 3.71Å; V148-Q152 HydrophobicContact CG1-CG 4.46Å; V148-Q152 VanDerWaalsContact O-CG 3.3Å; V148-Q152 WeakPolarHBondContact O-CG 3.04Å; V148-Q152 PolarHBondContact O-N 2.76Å; D149-Q152 PolarHBondContact O-N 2.79Å; Q152-W154 VanDerWaalsContact C-N 3.29Å; Q152-W154 PolarHBondContact O-N 2.91Å; Q152-I155 WeakPolarHBondContact O-CB 3.43Å; Q152-I155 PolarHBondContact O-N 3.49Å; Q152-I155 VanDerWaalsContact O-N 3.16Å; Q152-E156 WeakPolarHBondContact O-CG 3.36Å; Q152-E156 PolarHBondContact O-N 3.47Å
153Q98.5Very high98.1Very high93 Ų9357 Ų5744%0.43527%0.269SS..Hα-helixtrans-61-37.5174-71174.338.400112.5D149 I150 L151 Q157D149-Q153 VanDerWaalsContact O-CG 3.31Å; D149-Q153 WeakPolarHBondContact O-CG 3.27Å; D149-Q153 PolarHBondContact O-N 3.13Å; I150-Q153 WeakPolarHBondContact O-CB 3.4Å; I150-Q153 PolarHBondContact O-N 3.29Å; L151-Q153 VanDerWaalsContact C-N 3.35Å; L151-Q153 PolarHBondContact O-N 3.14Å; Q153-Q157 WeakPolarHBondContact O-CB 3.34Å; Q153-Q157 VanDerWaalsContact O-CG 3.24Å; Q153-Q157 WeakPolarHBondContact O-CG 3.18Å; Q153-Q157 PolarHBondContact O-N 3.19Å
154W98.5Very high97.8Very high28 Ų2859.6 Ų59.611%0.10629%0.289CS..Hα-helixtrans-65-39.8175.6-85.542.2000112.3Y67 Y72 F74 I150 L151 Q152 K158 K159 F162Y67-W154 HydrophobicContact CE1-CZ3 4.15Å; Y72-W154 AromaticContact CD2-CH2 3.75Å; Y72-W154 HydrophobicContact CD2-CH2 3.75Å; Y72-W154 AromaticContact CD2-CZ2 3.84Å; Y72-W154 HydrophobicContact CD2-CZ2 3.84Å; Y72-W154 HydrophobicContact CE1-CZ2 4.34Å; Y72-W154 AromaticContact CE2-CH2 3.44Å; Y72-W154 HydrophobicContact CE2-CH2 3.44Å; Y72-W154 VanDerWaalsContact CE2-CH2 3.44Å; Y72-W154 AromaticContact CE2-CZ2 3.19Å; Y72-W154 HydrophobicContact CE2-CZ2 3.19Å; Y72-W154 AromaticContact CZ-CZ2 3.48Å; Y72-W154 VanDerWaalsContact CZ-CZ2 3.48Å; F74-W154 HydrophobicContact CE2-CE3 4.18Å; F74-W154 HydrophobicContact CE2-CZ3 4.24Å; F74-W154 HydrophobicContact CZ-CD2 4.27Å; F74-W154 HydrophobicContact CZ-CE3 4.18Å; F74-W154 HydrophobicContact CZ-CZ3 4.41Å; I150-W154 PolarHBondContact O-N 3.03Å; L151-W154 WeakPolarHBondContact O-CB 3.28Å; L151-W154 PolarHBondContact O-N 3.4Å; L151-W154 VanDerWaalsContact O-N 3.12Å; Q152-W154 VanDerWaalsContact C-N 3.29Å; Q152-W154 PolarHBondContact O-N 2.91Å; W154-K158 CarbonylContact O-C 3.51Å; W154-K158 WeakPolarHBondContact O-CA 3.45Å; W154-K158 PolarHBondContact O-N 3.49Å; W154-K159 HydrophobicContact CB-CB 4.22Å; W154-K159 HydrophobicContact CD2-CB 4Å; W154-K159 HydrophobicContact CE3-CB 4.47Å; W154-K159 HydrophobicContact CG-CB 3.9Å; W154-K159 PolarHBondContact O-N 2.95Å; W154-F162 HydrophobicContact CB-CD2 4.08Å; W154-F162 HydrophobicContact CB-CE2 4.18Å
155I98.5Very high97.7Very high16 Ų1664.7 Ų64.78%0.08232%0.317CS..Hα-helixtrans-64.1-53175.6-67.7160.5000109.9I111 V113 Y119 L151 Q152 Q157 K158 F162I111-I155 HydrophobicContact CD1-CD1 4.49Å; I111-I155 HydrophobicContact CG2-CD1 3.67Å; V113-I155 HydrophobicContact CG1-CG2 4.17Å; V113-I155 HydrophobicContact CG2-CD1 3.63Å; V113-I155 HydrophobicContact CG2-CG1 3.98Å; V113-I155 HydrophobicContact CG2-CG2 4.21Å; Y119-I155 HydrophobicContact CD1-CG2 3.71Å; Y119-I155 HydrophobicContact CE1-CG2 4.11Å; Y119-I155 HydrophobicContact CG-CD1 4.47Å; Y119-I155 HydrophobicContact CG-CG2 4.31Å; L151-I155 HydrophobicContact CD1-CD1 4.38Å; L151-I155 HydrophobicContact CG-CD1 4.13Å; L151-I155 VanDerWaalsContact O-CG1 3.3Å; L151-I155 WeakPolarHBondContact O-CG1 3.21Å; L151-I155 PolarHBondContact O-N 3.31Å; Q152-I155 WeakPolarHBondContact O-CB 3.43Å; Q152-I155 PolarHBondContact O-N 3.49Å; Q152-I155 VanDerWaalsContact O-N 3.16Å; I155-Q157 PolarHBondContact O-N 2.99Å; I155-K158 PolarHBondContact O-N 3.49Å; I155-F162 HydrophobicContact CD1-CZ 4.2Å; I155-F162 HydrophobicContact CG1-CD1 4.13Å; I155-F162 HydrophobicContact CG1-CD2 4.08Å; I155-F162 HydrophobicContact CG1-CE1 3.7Å; I155-F162 HydrophobicContact CG1-CE2 3.66Å; I155-F162 HydrophobicContact CG1-CG 4.31Å; I155-F162 HydrophobicContact CG1-CZ 3.45Å; I155-F162 VanDerWaalsContact CG1-CZ 3.45Å
156E98.1Very high97.7Very high120 Ų12060 Ų6056%0.56130%0.299SS*.Hα-helixtrans-62.9-41.9-177.5-69.6175.816400112.6Y119 Q152 K158Y119-E156 HydrophobicContact CE1-CG 4.28Å; Y119-E156 PolarHBondContact OH-OE1 3.39Å; Y119-E156 VanDerWaalsContact OH-OE1 3.1Å; Q152-E156 WeakPolarHBondContact O-CG 3.36Å; Q152-E156 PolarHBondContact O-N 3.47Å; E156-K158 VanDerWaalsContact C-N 3.33Å
157Q98Very high97.6Very high100 Ų10053.1 Ų53.147%0.46727%0.274SS..THydrogen-bonded Turntrans-90.63.2-177.8-58.6174.510.400113.1Q153 I155 K159Q153-Q157 WeakPolarHBondContact O-CB 3.34Å; Q153-Q157 VanDerWaalsContact O-CG 3.24Å; Q153-Q157 WeakPolarHBondContact O-CG 3.18Å; Q153-Q157 PolarHBondContact O-N 3.19Å; I155-Q157 PolarHBondContact O-N 2.99Å; Q157-K159 HydrophobicContact CB-CD 4.28Å; Q157-K159 HydrophobicContact CB-CG 4.17Å; Q157-K159 PolarHBondContact O-N 3.23Å
158K97.3Very high97.4Very high132 Ų13259.4 Ų59.457%0.57430%0.301SS*.THydrogen-bonded Turntrans53.652.8179.1-56.7-176-177.5-179.60112.7W154 I155 E156 F162 A163W154-K158 CarbonylContact O-C 3.51Å; W154-K158 WeakPolarHBondContact O-CA 3.45Å; W154-K158 PolarHBondContact O-N 3.49Å; I155-K158 PolarHBondContact O-N 3.49Å; E156-K158 VanDerWaalsContact C-N 3.33Å; K158-F162 WeakPolarHBondContact CB-O 3.41Å; K158-A163 WeakPolarHBondContact O-CA 3.32Å; K158-A163 PolarHBondContact O-N 3.27Å
159K97.3Very high97.3Very high93 Ų9362.6 Ų62.640%0.40432%0.321SS..  trans-98.6157.9179.5-68.8178.4171.61700112.1W154 Q157 F162W154-K159 HydrophobicContact CB-CB 4.22Å; W154-K159 HydrophobicContact CD2-CB 4Å; W154-K159 HydrophobicContact CE3-CB 4.47Å; W154-K159 HydrophobicContact CG-CB 3.9Å; W154-K159 PolarHBondContact O-N 2.95Å; Q157-K159 HydrophobicContact CB-CD 4.28Å; Q157-K159 HydrophobicContact CB-CG 4.17Å; Q157-K159 PolarHBondContact O-N 3.23Å; K159-F162 WeakPolarHBondContact O-CB 3.34Å; K159-F162 VanDerWaalsContact O-CD2 3.31Å; K159-F162 WeakPolarHBondContact O-CD2 3.39Å; K159-F162 PolarHBondContact O-N 2.8Å
160G96.2Very high97.3Very high29 Ų2960.3 Ų60.330%0.29931%0.305SS..G310 helixtrans54.9-121.9174.800000112.4F162 A163 F166G160-F162 PolarHBondContact O-N 3.34Å; G160-A163 WeakPolarHBondContact O-CB 3.21Å; G160-A163 PolarHBondContact O-N 2.87Å; G160-A163 VanDerWaalsContact O-N 3.16Å; G160-F166 WeakPolarHBondContact O-CD2 3.28Å
161P97.8Very high97.1Very high0 Ų061.9 Ų61.90%031%0.31CS..G310 helixtrans-65.2-16.4179.727.9-33.4000114.1Y67 V76 F166Y67-P161 HydrophobicContact CD1-CB 4.48Å; Y67-P161 HydrophobicContact CD1-CG 4Å; Y67-P161 HydrophobicContact CD2-CB 4.49Å; Y67-P161 HydrophobicContact CE1-CG 4.4Å; Y67-P161 HydrophobicContact CG-CB 4.14Å; Y67-P161 HydrophobicContact CG-CG 4.16Å; V76-P161 HydrophobicContact CB-CB 4.25Å; V76-P161 HydrophobicContact CB-CG 3.87Å; V76-P161 HydrophobicContact CG1-CB 4.09Å; V76-P161 HydrophobicContact CG1-CG 3.98Å; V76-P161 HydrophobicContact CG2-CG 3.76Å; P161-F166 HydrophobicContact CB-CD1 4.22Å; P161-F166 HydrophobicContact CB-CE1 3.91Å; P161-F166 HydrophobicContact CB-CE2 4.34Å; P161-F166 HydrophobicContact CB-CZ 3.98Å; P161-F166 WeakPolarHBondContact O-CD1 3.45Å
162F98.4Very high96.9Very high16 Ų1665.9 Ų65.97%0.0733%0.329CS..G310 helixtrans-91.3-2.2178.2-49.6-74.2000113.4V76 Y87 V113 L151 W154 I155 K158 K159 G160V76-F162 HydrophobicContact CG1-CE1 4.32Å; V76-F162 HydrophobicContact CG1-CZ 4.1Å; V76-F162 HydrophobicContact CG2-CE2 4.45Å; V76-F162 HydrophobicContact CG2-CZ 4.15Å; Y87-F162 AromaticContact CD1-CD1 3.76Å; Y87-F162 HydrophobicContact CD1-CD1 3.76Å; Y87-F162 AromaticContact CD1-CE1 3.62Å; Y87-F162 HydrophobicContact CD1-CE1 3.62Å; Y87-F162 HydrophobicContact CD2-CD1 4.28Å; Y87-F162 HydrophobicContact CD2-CE1 4.29Å; Y87-F162 AromaticContact CE1-CD1 3.94Å; Y87-F162 HydrophobicContact CE1-CD1 3.94Å; Y87-F162 HydrophobicContact CE1-CE1 4.27Å; Y87-F162 HydrophobicContact CE2-CD1 4.45Å; Y87-F162 AromaticContact CG-CD1 3.95Å; Y87-F162 HydrophobicContact CG-CD1 3.95Å; Y87-F162 AromaticContact CG-CE1 3.63Å; Y87-F162 HydrophobicContact CG-CE1 3.63Å; V113-F162 HydrophobicContact CG2-CE1 4.16Å; L151-F162 HydrophobicContact CD1-CE2 3.83Å; L151-F162 HydrophobicContact CD1-CZ 3.98Å; W154-F162 HydrophobicContact CB-CD2 4.08Å; W154-F162 HydrophobicContact CB-CE2 4.18Å; I155-F162 HydrophobicContact CD1-CZ 4.2Å; I155-F162 HydrophobicContact CG1-CD1 4.13Å; I155-F162 HydrophobicContact CG1-CD2 4.08Å; I155-F162 HydrophobicContact CG1-CE1 3.7Å; I155-F162 HydrophobicContact CG1-CE2 3.66Å; I155-F162 HydrophobicContact CG1-CG 4.31Å; I155-F162 HydrophobicContact CG1-CZ 3.45Å; I155-F162 VanDerWaalsContact CG1-CZ 3.45Å; K158-F162 WeakPolarHBondContact CB-O 3.41Å; K159-F162 WeakPolarHBondContact O-CB 3.34Å; K159-F162 VanDerWaalsContact O-CD2 3.31Å; K159-F162 WeakPolarHBondContact O-CD2 3.39Å; K159-F162 PolarHBondContact O-N 2.8Å; G160-F162 PolarHBondContact O-N 3.34Å
163A97.5Very high96.8Very high31 Ų3168.1 Ų68.126%0.25634%0.335SS..SBendtrans-64141.7179.400000111.3K158 G160 D165 F166K158-A163 WeakPolarHBondContact O-CA 3.32Å; K158-A163 PolarHBondContact O-N 3.27Å; G160-A163 WeakPolarHBondContact O-CB 3.21Å; G160-A163 PolarHBondContact O-N 2.87Å; G160-A163 VanDerWaalsContact O-N 3.16Å; A163-D165 PolarHBondContact O-N 2.86Å; A163-F166 HydrophobicContact CB-CB 4.32Å; A163-F166 VanDerWaalsContact O-CB 3.29Å; A163-F166 WeakPolarHBondContact O-CB 3.34Å; A163-F166 PolarHBondContact O-N 3.29Å
164P92Very high96.7Very high103 Ų10364.4 Ų64.467%0.66932%0.317SS*.THydrogen-bonded Turntrans-52.9-36.5-171.7-29.435.5000115.3
165D95.4Very high96.4Very high108 Ų10866.4 Ų66.458%0.57833%0.327SS*.THydrogen-bonded Turntrans-90.4-12.4-178.3-69.2-42.9000113.9A163 I167 K168 V169A163-D165 PolarHBondContact O-N 2.86Å; D165-I167 PolarHBondContact O-N 2.99Å; D165-K168 PolarHBondContact O-N 2.98Å; D165-V169 HydrophobicContact CB-CG2 4.46Å; D165-V169 VanDerWaalsContact O-CG2 3.32Å; D165-V169 WeakPolarHBondContact O-CG2 3.47Å; D165-V169 PolarHBondContact O-N 2.96Å
166F97.9Very high96.2Very high19 Ų1972.9 Ų72.98%0.08335%0.354CS..Hα-helixtrans-54.7-54.8-172.1-179.2-88.7000111.2I42 I65 Y67 G160 P161 A163 K168 V169 W170I42-F166 HydrophobicContact CD1-CE2 3.85Å; I42-F166 HydrophobicContact CD1-CZ 4.07Å; I42-F166 HydrophobicContact CG2-CZ 4.41Å; I65-F166 HydrophobicContact CG2-CE1 3.97Å; I65-F166 HydrophobicContact CG2-CZ 4.36Å; Y67-F166 AromaticContact CD2-CE2 3.91Å; Y67-F166 HydrophobicContact CD2-CE2 3.91Å; Y67-F166 AromaticContact CD2-CZ 3.85Å; Y67-F166 HydrophobicContact CD2-CZ 3.85Å; Y67-F166 HydrophobicContact CE2-CE2 4.36Å; Y67-F166 HydrophobicContact CG-CZ 4.45Å; G160-F166 WeakPolarHBondContact O-CD2 3.28Å; P161-F166 HydrophobicContact CB-CD1 4.22Å; P161-F166 HydrophobicContact CB-CE1 3.91Å; P161-F166 HydrophobicContact CB-CE2 4.34Å; P161-F166 HydrophobicContact CB-CZ 3.98Å; P161-F166 WeakPolarHBondContact O-CD1 3.45Å; A163-F166 HydrophobicContact CB-CB 4.32Å; A163-F166 VanDerWaalsContact O-CB 3.29Å; A163-F166 WeakPolarHBondContact O-CB 3.34Å; A163-F166 PolarHBondContact O-N 3.29Å; F166-K168 PolarHBondContact O-N 3.35Å; F166-V169 PolarHBondContact O-N 3.15Å; F166-W170 AromaticContact CD1-CD1 3.73Å; F166-W170 AromaticContact CD2-CD1 3.45Å; F166-W170 VanDerWaalsContact CD2-CD1 3.45Å; F166-W170 AromaticContact CD2-NE1 3.39Å; F166-W170 AromaticContact CE1-CD1 3.62Å; F166-W170 HydrophobicContact CE1-CG 4.46Å; F166-W170 AromaticContact CE2-CD1 3.35Å; F166-W170 AromaticContact CE2-NE1 3.25Å; F166-W170 AromaticContact CG-CD1 3.63Å; F166-W170 AromaticContact CZ-CD1 3.42Å; F166-W170 VanDerWaalsContact CZ-CD1 3.42Å; F166-W170 HydrophobicContact CZ-CG 4.33Å; F166-W170 AromaticContact CZ-NE1 3.78Å; F166-W170 PolarHBondContact O-N 2.61Å
167I95.4Very high95.8Very high15 Ų1569.2 Ų69.28%0.07734%0.338CS..Hα-helixtrans-62.5-43.7-177.2-66.7-64.6000111.8C78 F80 I85 Y87 D165 V169 K171C78-I167 HydrophobicContact CB-CD1 3.44Å; C78-I167 VanDerWaalsContact CB-CD1 3.44Å; F80-I167 HydrophobicContact CE1-CG2 3.35Å; F80-I167 HydrophobicContact CZ-CD1 4.44Å; F80-I167 HydrophobicContact CZ-CG2 3.76Å; I85-I167 HydrophobicContact CD1-CB 4.29Å; I85-I167 HydrophobicContact CD1-CG1 4.26Å; I85-I167 HydrophobicContact CD1-CG2 3.68Å; I85-I167 HydrophobicContact CG2-CD1 4.29Å; I85-I167 HydrophobicContact CG2-CG1 4.46Å; Y87-I167 HydrophobicContact CE1-CD1 4.21Å; Y87-I167 HydrophobicContact CE1-CG1 4.49Å; D165-I167 PolarHBondContact O-N 2.99Å; I167-V169 VanDerWaalsContact C-N 3.35Å; I167-V169 PolarHBondContact O-N 3.38Å; I167-K171 WeakPolarHBondContact O-CB 3.29Å; I167-K171 PolarHBondContact O-N 2.86Å
168K94.7Very high95.2Very high145 Ų14569 Ų6963%0.6333%0.333SS*.Hα-helixtrans-60.3-47.1179-179.9-178174.2-174.40110.8D165 F166 E172D165-K168 PolarHBondContact O-N 2.98Å; F166-K168 PolarHBondContact O-N 3.35Å; K168-E172 WeakPolarHBondContact O-CB 3.42Å; K168-E172 WeakPolarHBondContact O-CG 3.33Å; K168-E172 PolarHBondContact O-N 3.42Å
169V97.3Very high94.3Very high79 Ų7971.3 Ų71.348%0.47935%0.346SS..Hα-helixtrans-62.9-51.9-179.2170.40000111D165 F166 I167 E172 R173D165-V169 HydrophobicContact CB-CG2 4.46Å; D165-V169 VanDerWaalsContact O-CG2 3.32Å; D165-V169 WeakPolarHBondContact O-CG2 3.47Å; D165-V169 PolarHBondContact O-N 2.96Å; F166-V169 PolarHBondContact O-N 3.15Å; I167-V169 VanDerWaalsContact C-N 3.35Å; I167-V169 PolarHBondContact O-N 3.38Å; V169-E172 PolarHBondContact O-N 2.86Å; V169-R173 WeakPolarHBondContact O-CB 3.22Å; V169-R173 PolarHBondContact O-N 3.16Å
170W97.8Very high92.6Very high39 Ų3974.4 Ų74.415%0.14836%0.356CS..Hα-helixtrans-76.7-31.1-172.8-63.5116.4000113.3L34 K35 I42 I65 F166 R173 Y174L34-W170 HydrophobicContact CB-CE3 3.77Å; L34-W170 HydrophobicContact CB-CZ3 4.02Å; L34-W170 HydrophobicContact CD1-CB 4.21Å; L34-W170 HydrophobicContact CD1-CE3 4.28Å; K35-W170 HydrophobicContact CB-CH2 3.72Å; K35-W170 HydrophobicContact CB-CZ3 3.89Å; K35-W170 HydrophobicContact CD-CH2 3.69Å; K35-W170 HydrophobicContact CD-CZ2 4.12Å; K35-W170 HydrophobicContact CG-CH2 4.33Å; I42-W170 HydrophobicContact CD1-CD2 3.94Å; I42-W170 HydrophobicContact CD1-CE3 4.49Å; I42-W170 HydrophobicContact CD1-CG 4.49Å; I42-W170 HydrophobicContact CD1-CH2 4.07Å; I42-W170 HydrophobicContact CD1-CZ2 3.43Å; I42-W170 VanDerWaalsContact CD1-CZ2 3.43Å; I42-W170 HydrophobicContact CG2-CB 4.45Å; I42-W170 HydrophobicContact CG2-CD2 3.94Å; I42-W170 HydrophobicContact CG2-CE3 4.16Å; I42-W170 HydrophobicContact CG2-CG 4.03Å; I65-W170 HydrophobicContact CD1-CB 4.41Å; I65-W170 HydrophobicContact CG1-CB 4.22Å; I65-W170 HydrophobicContact CG2-CB 4.1Å; F166-W170 AromaticContact CD1-CD1 3.73Å; F166-W170 AromaticContact CD2-CD1 3.45Å; F166-W170 VanDerWaalsContact CD2-CD1 3.45Å; F166-W170 AromaticContact CD2-NE1 3.39Å; F166-W170 AromaticContact CE1-CD1 3.62Å; F166-W170 HydrophobicContact CE1-CG 4.46Å; F166-W170 AromaticContact CE2-CD1 3.35Å; F166-W170 AromaticContact CE2-NE1 3.25Å; F166-W170 AromaticContact CG-CD1 3.63Å; F166-W170 AromaticContact CZ-CD1 3.42Å; F166-W170 VanDerWaalsContact CZ-CD1 3.42Å; F166-W170 HydrophobicContact CZ-CG 4.33Å; F166-W170 AromaticContact CZ-NE1 3.78Å; F166-W170 PolarHBondContact O-N 2.61Å; W170-R173 HydrophobicContact CE3-CB 4.12Å; W170-R173 HydrophobicContact CE3-CG 4.14Å; W170-R173 HydrophobicContact CZ3-CG 4.18Å; W170-R173 PolarHBondContact O-N 3.43Å; W170-Y174 WeakPolarHBondContact O-CB 3.33Å; W170-Y174 PolarHBondContact O-N 3Å
171K95.2Very high92.5Very high85 Ų8576.7 Ų76.737%0.3736%0.359SS..Hα-helixtrans-63-46.8171-172.8178.2-172.4170.90111.6F80 I167 R173 Y174 K175F80-K171 HydrophobicContact CD1-CD 4.31Å; F80-K171 HydrophobicContact CE1-CB 4.5Å; F80-K171 HydrophobicContact CE1-CD 3.77Å; F80-K171 HydrophobicContact CE1-CG 4.42Å; F80-K171 HydrophobicContact CZ-CB 4.07Å; F80-K171 HydrophobicContact CZ-CD 4.03Å; F80-K171 HydrophobicContact CZ-CG 4.17Å; I167-K171 WeakPolarHBondContact O-CB 3.29Å; I167-K171 PolarHBondContact O-N 2.86Å; K171-R173 VanDerWaalsContact C-N 3.32Å; K171-Y174 PolarHBondContact O-N 3.49Å; K171-K175 WeakPolarHBondContact O-CG 3.26Å; K171-K175 PolarHBondContact O-N 2.95Å; K171-K175 VanDerWaalsContact O-N 3.09Å
172E95.4Very high92.2Very high84 Ų8480.7 Ų80.739%0.39338%0.378SS..Hα-helixtrans-68.4-32.9177.5-70.7-59.2130.600112.1K168 V169 K175 K176K168-E172 WeakPolarHBondContact O-CB 3.42Å; K168-E172 WeakPolarHBondContact O-CG 3.33Å; K168-E172 PolarHBondContact O-N 3.42Å; V169-E172 PolarHBondContact O-N 2.86Å; E172-K175 IonicContact OE1-NZ 2.88Å; E172-K175 PolarHBondContact OE1-NZ 3.43Å; E172-K176 VanDerWaalsContact O-CG 3.28Å; E172-K176 WeakPolarHBondContact O-CG 3.14Å; E172-K176 PolarHBondContact O-N 2.71Å; E172-K176 VanDerWaalsContact O-N 3.15Å
173R95.8Very high91.8Very high95 Ų9584.3 Ų84.336%0.35840%0.395SS..Hα-helixtrans-64.1-44.3172-173.254.5151166.7-12.2111.7E9 L34 V169 W170 K171 K176 I177E9-R173 IonicContact OE1-CZ 2.94Å; E9-R173 IonicContact OE1-NE 3.57Å; E9-R173 IonicContact OE1-NH1 3.28Å; E9-R173 PolarHBondContact OE1-NH1 3.28Å; E9-R173 IonicContact OE1-NH2 2.7Å; E9-R173 PolarHBondContact OE1-NH2 3.11Å; E9-R173 IonicContact OE2-CZ 3.19Å; E9-R173 IonicContact OE2-NE 3.28Å; E9-R173 PolarHBondContact OE2-NE 2.79Å; E9-R173 IonicContact OE2-NH2 2.65Å; E9-R173 PolarHBondContact OE2-NH2 2.92Å; L34-R173 HydrophobicContact CB-CG 4.29Å; V169-R173 WeakPolarHBondContact O-CB 3.22Å; V169-R173 PolarHBondContact O-N 3.16Å; W170-R173 HydrophobicContact CE3-CB 4.12Å; W170-R173 HydrophobicContact CE3-CG 4.14Å; W170-R173 HydrophobicContact CZ3-CG 4.18Å; W170-R173 PolarHBondContact O-N 3.43Å; K171-R173 VanDerWaalsContact C-N 3.32Å; R173-K176 PolarHBondContact O-N 3.46Å; R173-I177 HydrophobicContact CG-CD1 4.06Å; R173-I177 WeakPolarHBondContact O-CG1 3.34Å; R173-I177 PolarHBondContact O-N 3.36Å; R173-I177 VanDerWaalsContact O-N 3.08Å
174Y95.7Very high91.5Very high16 Ų1687.4 Ų87.46%0.06340%0.403CS..Hα-helixtrans-62-48.7179.7-176.1-140.9000112.2T32 L34 G44 N45 D46 W170 K171 K176 I177 R178T32-Y174 HydrophobicContact CG2-CE2 4.41Å; L34-Y174 HydrophobicContact CD2-CD2 3.75Å; L34-Y174 HydrophobicContact CD2-CG 4.21Å; G44-Y174 WeakPolarHBondContact O-CE2 3.33Å; N45-Y174 VanDerWaalsContact CA-OH 3.31Å; N45-Y174 WeakPolarHBondContact CA-OH 3.5Å; D46-Y174 HydrophobicContact CB-CE1 4.25Å; D46-Y174 PolarHBondContact N-OH 3.46Å; W170-Y174 WeakPolarHBondContact O-CB 3.33Å; W170-Y174 PolarHBondContact O-N 3Å; K171-Y174 PolarHBondContact O-N 3.49Å; Y174-K176 PolarHBondContact O-N 3.4Å; Y174-I177 PolarHBondContact O-N 3.45Å; Y174-I177 VanDerWaalsContact O-N 3.17Å; Y174-R178 HydrophobicContact CD2-CG 3.67Å; Y174-R178 HydrophobicContact CE2-CG 3.29Å; Y174-R178 PolarHBondContact O-N 3.14Å
175K93.4Very high91.5Very high70 Ų7086.4 Ų86.430%0.30439%0.386SS..Hα-helixtrans-51.7-50.4172.8-77.8-177.7-176.5173.90113K171 E172 I177 R178 Q179 Y180K171-K175 WeakPolarHBondContact O-CG 3.26Å; K171-K175 PolarHBondContact O-N 2.95Å; K171-K175 VanDerWaalsContact O-N 3.09Å; E172-K175 IonicContact OE1-NZ 2.88Å; E172-K175 PolarHBondContact OE1-NZ 3.43Å; K175-I177 VanDerWaalsContact C-N 3.33Å; K175-I177 PolarHBondContact O-N 3.07Å; K175-R178 CarbonylContact O-C 3.55Å; K175-R178 PolarHBondContact O-N 3.13Å; K175-Q179 PolarHBondContact O-N 2.98Å; K175-Y180 CarbonylContact C-O 3.47Å; K175-Y180 VanDerWaalsContact CA-O 3.3Å; K175-Y180 WeakPolarHBondContact CA-O 3.49Å; K175-Y180 WeakPolarHBondContact CB-O 3.39Å; K175-Y180 WeakPolarHBondContact CG-O 3.18Å; K175-Y180 PolarHBondContact O-N 3.32Å
176K93.5Very high91.2Very high152 Ų15285 Ų8566%0.66137%0.374SS*.Hα-helixtrans-58.8-42178.5-74.8175.4-176.7-177.70112.9E172 R173 Y174E172-K176 VanDerWaalsContact O-CG 3.28Å; E172-K176 WeakPolarHBondContact O-CG 3.14Å; E172-K176 PolarHBondContact O-N 2.71Å; E172-K176 VanDerWaalsContact O-N 3.15Å; R173-K176 PolarHBondContact O-N 3.46Å; Y174-K176 PolarHBondContact O-N 3.4Å
177I90.6Very high90.7Very high42 Ų4289.7 Ų89.722%0.21539%0.394CS..Hα-helixtrans-70.1-41.9179.6-70.5170.7000110.8E9 T32 L34 R173 Y174 K175 Q179E9-I177 HydrophobicContact CG-CD1 3.61Å; T32-I177 HydrophobicContact CG2-CG2 3.68Å; L34-I177 HydrophobicContact CD2-CD1 3.82Å; R173-I177 HydrophobicContact CG-CD1 4.06Å; R173-I177 WeakPolarHBondContact O-CG1 3.34Å; R173-I177 PolarHBondContact O-N 3.36Å; R173-I177 VanDerWaalsContact O-N 3.08Å; Y174-I177 PolarHBondContact O-N 3.45Å; Y174-I177 VanDerWaalsContact O-N 3.17Å; K175-I177 VanDerWaalsContact C-N 3.33Å; K175-I177 PolarHBondContact O-N 3.07Å; I177-Q179 PolarHBondContact O-N 3.21Å
178R85.2Confident90.4Very high97 Ų9795.5 Ų95.537%0.36642%0.419SS..Hα-helixtrans-79.3-4.5178.9-65.2-68.8-66.6-161.5-2114.2E30 Y174 K175 Y180E30-R178 IonicContact OE1-CZ 3.94Å; E30-R178 IonicContact OE1-NH1 2.89Å; E30-R178 PolarHBondContact OE1-NH1 3.15Å; Y174-R178 HydrophobicContact CD2-CG 3.67Å; Y174-R178 HydrophobicContact CE2-CG 3.29Å; Y174-R178 PolarHBondContact O-N 3.14Å; K175-R178 CarbonylContact O-C 3.55Å; K175-R178 PolarHBondContact O-N 3.13Å; R178-Y180 HydrophobicContact CB-CD1 3.59Å; R178-Y180 HydrophobicContact CB-CE1 3.32Å; R178-Y180 HydrophobicContact CG-CE1 4.06Å; R178-Y180 WeakPolarHBondContact O-CD1 3.43Å; R178-Y180 PolarHBondContact O-N 2.92Å
179Q78Confident90Very high179 Ų17991.3 Ų91.384%0.83640%0.401SS*.THydrogen-bonded Turntrans61.935.3177.9-52.8179.3-0.800114.2K175 I177K175-Q179 PolarHBondContact O-N 2.98Å; I177-Q179 PolarHBondContact O-N 3.21Å
180Y62.3Low89.3Confident158 Ų15892.5 Ų92.562%0.6239%0.394SS*.  trans-142.90170.867.9-96.6000113.4D46 K175 R178D46-Y180 PolarHBondContact OD2-OH 3.42Å; K175-Y180 CarbonylContact C-O 3.47Å; K175-Y180 VanDerWaalsContact CA-O 3.3Å; K175-Y180 WeakPolarHBondContact CA-O 3.49Å; K175-Y180 WeakPolarHBondContact CB-O 3.39Å; K175-Y180 WeakPolarHBondContact CG-O 3.18Å; K175-Y180 PolarHBondContact O-N 3.32Å; R178-Y180 HydrophobicContact CB-CD1 3.59Å; R178-Y180 HydrophobicContact CB-CE1 3.32Å; R178-Y180 HydrophobicContact CG-CE1 4.06Å; R178-Y180 WeakPolarHBondContact O-CD1 3.43Å; R178-Y180 PolarHBondContact O-N 2.92Å

Retrieved 180 of 180 residues in 190.7 ms (Link to these results)

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