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Nucleoside triphosphate/diphosphate phosphatase

Has nucleoside phosphatase activity towards nucleoside triphosphates and nucleoside diphosphates.

AlphaFold DB (Q2G2M8), UniProt , Accession Q99T12, Species STAAM (Staphylococcus aureus (strain Mu50 / ATCC 700699)), 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 493.2 ms (Link to these results)

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