A0A087WRM4_MOUSE Loading...

Isocitrate dehydrogenase 1 (NADP+), soluble

AlphaFold DB , UniProt , Accession A0A087WRM4, Species MOUSE (Mus musculus, Mouse), Gene Idh1, Length 84 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
1M65Low91.9Very high247 Ų24794.5 Ų94.5100%1.21751%0.51SS*.  0140.40-70.6178.8-17500107.5
2S79.3Confident92.4Very high117 Ų11786.9 Ų86.982%0.81847%0.469SS*.PPolyproline II helixtrans-60.6150.8175.550.80000111
3R88.5Confident92.9Very high212 Ų21281.3 Ų81.380%0.844%0.438SS*.PPolyproline II helixtrans-61.7136.5175.6-171.2178178.2177.1-0.4109.6
4K95.1Very high93.2Very high97 Ų9778.1 Ų78.142%0.42242%0.419SS..PPolyproline II helixtrans-63.6147.5173.1-69-176.7-179.2-173.50110.7Q6 L32 E36K4-Q6 PolarHBondContact O-NE2 2.84Å; K4-L32 VanDerWaalsContact CE-O 3.27Å; K4-L32 WeakPolarHBondContact CE-O 3.47Å; K4-L32 PolarHBondContact NZ-O 3.41Å; K4-E36 HydrophobicContact CB-CB 4.2Å; K4-E36 HydrophobicContact CD-CB 4.5Å
5I97.3Very high93.3Very high113 Ų11372.9 Ų72.958%0.57939%0.391SS*.EExtended strand (participates in β ladder)trans-65.7132.8175-62.1166.6000108.4G7 Y34 V35 E36I5-G7 PolarHBondContact O-N 3.33Å; I5-Y34 PolarHBondContact N-O 2.92Å; I5-V35 HydrophobicContact CB-CG2 4.42Å; I5-V35 CarbonylContact O-C 3.55Å; I5-V35 WeakPolarHBondContact O-CA 3.31Å; I5-E36 PolarHBondContact O-N 2.84Å
6Q97Very high93.4Very high105 Ų10569.1 Ų69.149%0.49137%0.371SS..EExtended strand (participates in β ladder)trans-84.2103.5175-58.3-64.4-6200108.4K4 E36K4-Q6 PolarHBondContact O-NE2 2.84Å; Q6-E36 PolarHBondContact NE2-OE2 2.94Å
7G96.1Very high93.5Very high39 Ų3972.3 Ų72.340%0.40238%0.383SS..EExtended strand (participates in β ladder)trans-90-7-172.300000115.2I5 E36I5-G7 PolarHBondContact O-N 3.33Å; G7-E36 PolarHBondContact N-O 2.94Å
8G97.1Very high93.6Very high41 Ų4175.6 Ų75.642%0.42340%0.397SS..EExtended strand (participates in β ladder)trans78.5-162179.200000113.7D38G8-D38 PolarHBondContact O-N 2.75Å
9S98.3Very high93.7Very high46 Ų4674.6 Ų74.632%0.32240%0.395SS..EExtended strand (participates in β ladder)trans-85.3130.3-176.9-54.70000111.9D38S9-D38 VanDerWaalsContact CA-O 3.31Å; S9-D38 WeakPolarHBondContact CA-O 3.26Å; S9-D38 PolarHBondContact OG-OD2 3.27Å
10V98.5Very high93.8Very high22 Ų2275 Ų7513%0.13339%0.391CS..EExtended strand (participates in β ladder)trans-137.7134.3178.9174.80000109.3L37 D38 L39 H40 V69 V71V10-L37 HydrophobicContact CG2-CD2 4.01Å; V10-D38 PolarHBondContact N-O 3.29Å; V10-L39 HydrophobicContact CB-CD2 4.16Å; V10-L39 HydrophobicContact CG1-CD2 4.41Å; V10-L39 WeakPolarHBondContact O-CA 3.38Å; V10-H40 PolarHBondContact O-N 3.38Å; V10-V69 HydrophobicContact CG1-CG1 4.29Å; V10-V69 HydrophobicContact CG2-CG1 4.29Å; V10-V71 HydrophobicContact CG1-CG2 4.09Å
11V98.7Very high93.9Very high0 Ų076.1 Ų76.10%040%0.396CS..EExtended strand (participates in β ladder)trans-86.3127171.8-176.40000109.5H40 Y42 A63 I64 Y67 V69 G70 V71V11-H40 WeakPolarHBondContact CA-O 3.24Å; V11-H40 HydrophobicContact CG2-CB 4.23Å; V11-Y42 HydrophobicContact CG1-CD2 3.74Å; V11-Y42 HydrophobicContact CG1-CE2 3.8Å; V11-A63 HydrophobicContact CG1-CB 4.08Å; V11-A63 HydrophobicContact CG2-CB 3.89Å; V11-I64 HydrophobicContact CB-CG1 3.94Å; V11-I64 HydrophobicContact CG1-CG1 3.84Å; V11-I64 HydrophobicContact CG2-CG1 4.3Å; V11-Y67 HydrophobicContact CG2-CD2 3.97Å; V11-Y67 HydrophobicContact CG2-CG 4.35Å; V11-V69 WeakPolarHBondContact CB-O 3.14Å; V11-V69 PolarHBondContact N-O 3.4Å; V11-G70 CarbonylContact O-C 3.58Å; V11-G70 WeakPolarHBondContact O-CA 3.38Å; V11-V71 PolarHBondContact O-N 3.03Å
12E98.4Very high95.4Very high4 Ų468.5 Ų68.52%0.01936%0.36CS..EExtended strand (participates in β ladder)trans-109.8129.7176.1174.5-166-141.400109.4Q14 W23 K27 H40 S41 Y42E12-Q14 HydrophobicContact CG-CG 4.46Å; E12-W23 HydrophobicContact CG-CZ2 4.15Å; E12-W23 PolarHBondContact OE1-NE1 3Å; E12-K27 WeakPolarHBondContact OE1-CD 3.18Å; E12-K27 WeakPolarHBondContact OE1-CE 3.21Å; E12-K27 IonicContact OE1-NZ 3.04Å; E12-K27 PolarHBondContact OE1-NZ 2.73Å; E12-K27 IonicContact OE2-NZ 3.51Å; E12-H40 PolarHBondContact N-O 2.94Å; E12-S41 CarbonylContact O-C 3.57Å; E12-S41 WeakPolarHBondContact O-CA 3.44Å; E12-S41 VanDerWaalsContact OE2-CB 3.22Å; E12-S41 WeakPolarHBondContact OE2-CB 3.06Å; E12-S41 PolarHBondContact OE2-OG 3.45Å; E12-Y42 PolarHBondContact O-N 3.09Å
13M98.6Very high96.3Very high14 Ų1464.7 Ų64.77%0.06933%0.327CS..EExtended strand (participates in β ladder)trans-111.7111.6167.7-67.6156.4-79.600109.6Y42 L44 A60 I64 V71 K72 C73M13-Y42 CarbonylContact C-O 3.58Å; M13-Y42 WeakPolarHBondContact CA-O 3.27Å; M13-L44 HydrophobicContact CB-CD1 3.71Å; M13-L44 HydrophobicContact CB-CG 3.96Å; M13-L44 HydrophobicContact CG-CD1 3.64Å; M13-L44 HydrophobicContact CG-CG 4.08Å; M13-L44 HydrophobicContact SD-CD1 3.87Å; M13-A60 HydrophobicContact CG-CB 3.78Å; M13-A60 HydrophobicContact SD-CB 4.13Å; M13-I64 HydrophobicContact CE-CD1 3.37Å; M13-I64 HydrophobicContact CE-CG1 4.24Å; M13-I64 HydrophobicContact SD-CD1 3.77Å; M13-V71 PolarHBondContact N-O 3.06Å; M13-K72 HydrophobicContact CB-CB 4.44Å; M13-K72 HydrophobicContact CB-CG 4.21Å; M13-K72 HydrophobicContact CE-CB 3.64Å; M13-K72 HydrophobicContact CE-CG 4.26Å; M13-K72 HydrophobicContact SD-CB 4.24Å; M13-K72 HydrophobicContact SD-CD 4.28Å; M13-K72 HydrophobicContact SD-CG 4.19Å; M13-C73 WeakPolarHBondContact O-CB 3.22Å; M13-C73 PolarHBondContact O-N 3.36Å
14Q97.1Very high96.6Very high36 Ų3657.5 Ų57.517%0.16830%0.303CS..EExtended strand (participates in β ladder)trans-72.6150.7173.6-57.6179.717.800110.2E12 Y42 L44E12-Q14 HydrophobicContact CG-CG 4.46Å; Q14-Y42 PolarHBondContact N-O 3.21Å; Q14-L44 CarbonylContact O-C 3.54Å; Q14-L44 WeakPolarHBondContact O-CA 3.38Å; Q14-L44 VanDerWaalsContact O-CB 3.3Å; Q14-L44 WeakPolarHBondContact O-CB 3.32Å; Q14-L44 PolarHBondContact O-N 3.12Å
15G94.9Very high96.8Very high0 Ų056.6 Ų56.60%030%0.302CS..  trans-119.9-156.7-172.100000112.7R20 A74G15-R20 WeakPolarHBondContact O-CD 3.45Å; G15-A74 CarbonylContact C-O 3.58Å; G15-A74 WeakPolarHBondContact CA-O 3.44Å
16D94.9Very high96.8Very high13 Ų1354.1 Ų54.17%0.0729%0.289CS..  trans-117171.7-173.2-65.9-67.5000112.5T19 R20 G45 I46 R49 A74 T75 I76D16-T19 PolarHBondContact O-N 3.42Å; D16-T19 PolarHBondContact O-OG1 2.95Å; D16-R20 PolarHBondContact O-N 2.91Å; D16-G45 WeakPolarHBondContact OD1-CA 3.42Å; D16-I46 PolarHBondContact OD1-N 3.02Å; D16-R49 IonicContact OD2-NH2 2.96Å; D16-R49 PolarHBondContact OD2-NH2 2.69Å; D16-A74 PolarHBondContact N-O 3.06Å; D16-T75 VanDerWaalsContact OD2-CA 3.32Å; D16-T75 WeakPolarHBondContact OD2-CA 3.49Å; D16-I76 HydrophobicContact CB-CD1 3.87Å; D16-I76 HydrophobicContact CB-CG1 3.75Å; D16-I76 PolarHBondContact OD2-N 3.3Å
17E94.9Very high96.8Very high123 Ų12350 Ų5058%0.57527%0.27SS*.Hα-helixtrans50.1-140.2167.4-57.4178.1161.100113.6T19 R20 I76 R82E17-T19 VanDerWaalsContact C-N 3.25Å; E17-T19 PolarHBondContact O-N 3.01Å; E17-R20 PolarHBondContact O-N 2.87Å; E17-I76 HydrophobicContact CG-CD1 3.89Å; E17-I76 HydrophobicContact CG-CG1 4.26Å; E17-R82 IonicContact OE1-NH1 2.76Å; E17-R82 PolarHBondContact OE1-NH1 3.16Å
18M95.9Very high96.8Very high131 Ų13153.8 Ų53.865%0.64528%0.277SS*.Hα-helixtrans-64.9-29.6-177.5-71-54.3-56.200112.9R20 I21 I22M18-R20 VanDerWaalsContact C-N 3.33Å; M18-R20 PolarHBondContact O-N 3.31Å; M18-I21 PolarHBondContact O-N 3.46Å; M18-I22 WeakPolarHBondContact O-CG1 3.31Å; M18-I22 PolarHBondContact O-N 2.96Å
19T95.3Very high96.9Very high57 Ų5758.1 Ų58.135%0.3528%0.284SS..Hα-helixtrans-68.2-32.8179.239.30000112.2D16 E17 I21 I22 W23 C73 A74D16-T19 PolarHBondContact O-N 3.42Å; D16-T19 PolarHBondContact O-OG1 2.95Å; E17-T19 VanDerWaalsContact C-N 3.25Å; E17-T19 PolarHBondContact O-N 3.01Å; T19-I21 VanDerWaalsContact C-N 3.35Å; T19-I21 PolarHBondContact O-N 3.34Å; T19-I22 PolarHBondContact O-N 3.39Å; T19-W23 WeakPolarHBondContact O-CB 3.47Å; T19-W23 PolarHBondContact O-N 3.32Å; T19-C73 PolarHBondContact O-SG 3.33Å; T19-C73 VanDerWaalsContact O-SG 3.33Å; T19-A74 HydrophobicContact CG2-CB 3.98Å
20R94.4Very high96.8Very high83 Ų8361.5 Ų61.531%0.31330%0.298SS..Hα-helixtrans-60-44.9172.3-168.7177.3-171.51487.3111.7G15 D16 E17 M18 W23 E24 D43G15-R20 WeakPolarHBondContact O-CD 3.45Å; D16-R20 PolarHBondContact O-N 2.91Å; E17-R20 PolarHBondContact O-N 2.87Å; M18-R20 VanDerWaalsContact C-N 3.33Å; M18-R20 PolarHBondContact O-N 3.31Å; R20-W23 PolarHBondContact O-N 2.92Å; R20-E24 PolarHBondContact O-N 2.79Å; R20-D43 IonicContact CZ-OD1 3.63Å; R20-D43 IonicContact CZ-OD2 2.8Å; R20-D43 IonicContact NH1-OD1 3.83Å; R20-D43 IonicContact NH1-OD2 3.06Å; R20-D43 PolarHBondContact NH1-OD2 3.06Å; R20-D43 IonicContact NH2-OD1 3.55Å; R20-D43 IonicContact NH2-OD2 3.4Å; R20-D43 PolarHBondContact NH2-OD2 3.05Å
21I96Very high96.8Very high99 Ų9962.8 Ų62.851%0.50830%0.304SS..Hα-helixtrans-65.3-47.6179.6-54.7-57.2000111.2M18 T19 W23 E24 L25M18-I21 PolarHBondContact O-N 3.46Å; T19-I21 VanDerWaalsContact C-N 3.35Å; T19-I21 PolarHBondContact O-N 3.34Å; I21-W23 VanDerWaalsContact C-N 3.26Å; I21-W23 PolarHBondContact O-N 2.82Å; I21-E24 PolarHBondContact O-N 3.36Å; I21-L25 HydrophobicContact CG2-CD1 4.49Å; I21-L25 WeakPolarHBondContact O-CG 3.48Å; I21-L25 PolarHBondContact O-N 2.77Å
22I97.4Very high96.7Very high87 Ų8765.9 Ų65.945%0.44632%0.32SS..Hα-helixtrans-63.8-36.5179.1-65.2168.2000110.7M18 T19 L25 I26M18-I22 WeakPolarHBondContact O-CG1 3.31Å; M18-I22 PolarHBondContact O-N 2.96Å; T19-I22 PolarHBondContact O-N 3.39Å; I22-L25 PolarHBondContact O-N 3.46Å; I22-I26 HydrophobicContact CG2-CD1 3.8Å; I22-I26 HydrophobicContact CG2-CG1 4.25Å; I22-I26 WeakPolarHBondContact O-CG1 3.36Å; I22-I26 PolarHBondContact O-N 2.88Å
23W97Very high96.6Very high37 Ų3768.4 Ų68.414%0.1434%0.337CS..Hα-helixtrans-61.9-44.9178.8-179.2-112.2000112.7E12 T19 R20 I21 L25 I26 K27 V71 C73E12-W23 HydrophobicContact CG-CZ2 4.15Å; E12-W23 PolarHBondContact OE1-NE1 3Å; T19-W23 WeakPolarHBondContact O-CB 3.47Å; T19-W23 PolarHBondContact O-N 3.32Å; R20-W23 PolarHBondContact O-N 2.92Å; I21-W23 VanDerWaalsContact C-N 3.26Å; I21-W23 PolarHBondContact O-N 2.82Å; W23-L25 VanDerWaalsContact C-N 3.34Å; W23-L25 PolarHBondContact O-N 2.86Å; W23-I26 PolarHBondContact O-N 2.95Å; W23-K27 HydrophobicContact CZ2-CD 4.15Å; W23-K27 HydrophobicContact CZ2-CG 4.16Å; W23-K27 PolarHBondContact O-N 2.84Å; W23-V71 HydrophobicContact CH2-CB 4.2Å; W23-V71 HydrophobicContact CH2-CG1 3.42Å; W23-V71 VanDerWaalsContact CH2-CG1 3.42Å; W23-V71 HydrophobicContact CZ2-CG1 4.15Å; W23-V71 HydrophobicContact CZ3-CG1 3.95Å; W23-C73 HydrophobicContact CB-CB 4.47Å; W23-C73 HydrophobicContact CG-CB 4.21Å
24E96.3Very high96.5Very high60 Ų6074.9 Ų74.928%0.2836%0.361SS..Hα-helixtrans-61.2-43.9173.8-66.2-51.5135.300111.6R20 I21 I26 K27 E28R20-E24 PolarHBondContact O-N 2.79Å; I21-E24 PolarHBondContact O-N 3.36Å; E24-I26 VanDerWaalsContact C-N 3.33Å; E24-I26 PolarHBondContact O-N 2.91Å; E24-K27 VanDerWaalsContact CD-CE 3.44Å; E24-K27 PolarHBondContact O-N 2.94Å; E24-K27 VanDerWaalsContact OE1-CE 3.28Å; E24-K27 WeakPolarHBondContact OE1-CE 3.32Å; E24-K27 IonicContact OE1-NZ 3.86Å; E24-K27 PolarHBondContact OE1-NZ 3.47Å; E24-K27 WeakPolarHBondContact OE2-CE 3.26Å; E24-K27 IonicContact OE2-NZ 2.69Å; E24-K27 PolarHBondContact OE2-NZ 3.13Å; E24-E28 WeakPolarHBondContact O-CB 3.46Å; E24-E28 WeakPolarHBondContact O-CG 3.32Å; E24-E28 PolarHBondContact O-N 3.44Å
25L98.1Very high96.6Very high79 Ų7974.7 Ų74.741%0.41436%0.363SS..Hα-helixtrans-61.3-39.8177.3-67.8174000112.7I21 I22 W23 K29I21-L25 HydrophobicContact CG2-CD1 4.49Å; I21-L25 WeakPolarHBondContact O-CG 3.48Å; I21-L25 PolarHBondContact O-N 2.77Å; I22-L25 PolarHBondContact O-N 3.46Å; W23-L25 VanDerWaalsContact C-N 3.34Å; W23-L25 PolarHBondContact O-N 2.86Å; L25-K29 VanDerWaalsContact O-CB 3.23Å; L25-K29 WeakPolarHBondContact O-CB 3.35Å; L25-K29 WeakPolarHBondContact O-CG 3.41Å; L25-K29 PolarHBondContact O-N 2.89Å
26I97.9Very high96.7Very high60 Ų6079.8 Ų79.831%0.30839%0.387SS..Hα-helixtrans-63.6-48176.1-72.2168.9000110.1I22 W23 E24 L30 I31I22-I26 HydrophobicContact CG2-CD1 3.8Å; I22-I26 HydrophobicContact CG2-CG1 4.25Å; I22-I26 WeakPolarHBondContact O-CG1 3.36Å; I22-I26 PolarHBondContact O-N 2.88Å; W23-I26 PolarHBondContact O-N 2.95Å; E24-I26 VanDerWaalsContact C-N 3.33Å; E24-I26 PolarHBondContact O-N 2.91Å; I26-L30 HydrophobicContact CG1-CD1 4.37Å; I26-L30 HydrophobicContact CG2-CD1 4.44Å; I26-L30 WeakPolarHBondContact O-CA 3.5Å; I26-L30 VanDerWaalsContact O-CB 3.26Å; I26-L30 WeakPolarHBondContact O-CB 3.25Å; I26-L30 PolarHBondContact O-N 2.8Å; I26-I31 HydrophobicContact CG2-CD1 3.91Å; I26-I31 HydrophobicContact CG2-CG1 4.22Å; I26-I31 PolarHBondContact O-N 3.14Å
27K96.6Very high96.8Very high20 Ų2081.4 Ų81.49%0.08740%0.395CS..Iπ-helixtrans-59.3-51.8179.2-74.3-172.1-64.3176.40111.6E12 W23 E24 I31 L32E12-K27 WeakPolarHBondContact OE1-CD 3.18Å; E12-K27 WeakPolarHBondContact OE1-CE 3.21Å; E12-K27 IonicContact OE1-NZ 3.04Å; E12-K27 PolarHBondContact OE1-NZ 2.73Å; E12-K27 IonicContact OE2-NZ 3.51Å; W23-K27 HydrophobicContact CZ2-CD 4.15Å; W23-K27 HydrophobicContact CZ2-CG 4.16Å; W23-K27 PolarHBondContact O-N 2.84Å; E24-K27 VanDerWaalsContact CD-CE 3.44Å; E24-K27 PolarHBondContact O-N 2.94Å; E24-K27 VanDerWaalsContact OE1-CE 3.28Å; E24-K27 WeakPolarHBondContact OE1-CE 3.32Å; E24-K27 IonicContact OE1-NZ 3.86Å; E24-K27 PolarHBondContact OE1-NZ 3.47Å; E24-K27 WeakPolarHBondContact OE2-CE 3.26Å; E24-K27 IonicContact OE2-NZ 2.69Å; E24-K27 PolarHBondContact OE2-NZ 3.13Å; K27-I31 PolarHBondContact O-N 2.95Å; K27-L32 HydrophobicContact CB-CD1 4.23Å; K27-L32 HydrophobicContact CB-CG 4.39Å; K27-L32 WeakPolarHBondContact O-CB 3.44Å; K27-L32 WeakPolarHBondContact O-CG 3.43Å; K27-L32 PolarHBondContact O-N 3.44Å
28E97.3Very high96.9Very high118 Ų11879.7 Ų79.755%0.55139%0.39SS*.Iπ-helixtrans-67.1-40-175.3-71.8-175.7165.600113.1E24 P33E24-E28 WeakPolarHBondContact O-CB 3.46Å; E24-E28 WeakPolarHBondContact O-CG 3.32Å; E24-E28 PolarHBondContact O-N 3.44Å; E28-P33 VanDerWaalsContact O-CD 3.24Å; E28-P33 WeakPolarHBondContact O-CD 3.34Å; E28-P33 WeakPolarHBondContact O-CG 3.4Å
29K97.5Very high97Very high131 Ų13176.1 Ų76.157%0.5737%0.373SS*.Iπ-helixtrans-93.5-30.4-173-62.7-177.6-179.7-65.40113.4L25L25-K29 VanDerWaalsContact O-CB 3.23Å; L25-K29 WeakPolarHBondContact O-CB 3.35Å; L25-K29 WeakPolarHBondContact O-CG 3.41Å; L25-K29 PolarHBondContact O-N 2.89Å
30L97.9Very high97.1Very high117 Ų11775 Ų7561%0.61336%0.364SS*.Iπ-helixtrans-119.7-23.2-165.8-51.7179.5000114.1I26 Y34I26-L30 HydrophobicContact CG1-CD1 4.37Å; I26-L30 HydrophobicContact CG2-CD1 4.44Å; I26-L30 WeakPolarHBondContact O-CA 3.5Å; I26-L30 VanDerWaalsContact O-CB 3.26Å; I26-L30 WeakPolarHBondContact O-CB 3.25Å; I26-L30 PolarHBondContact O-N 2.8Å; L30-Y34 VanDerWaalsContact O-CD2 3.31Å; L30-Y34 WeakPolarHBondContact O-CD2 3.41Å
31I97.3Very high97.3Very high50 Ų5073.9 Ų73.926%0.25637%0.369SS..Iπ-helixtrans-109.9-66-175.5-53.7179.4000111.1I26 K27 P33 Y34 V35 L37I26-I31 HydrophobicContact CG2-CD1 3.91Å; I26-I31 HydrophobicContact CG2-CG1 4.22Å; I26-I31 PolarHBondContact O-N 3.14Å; K27-I31 PolarHBondContact O-N 2.95Å; I31-P33 VanDerWaalsContact C-N 3.32Å; I31-Y34 PolarHBondContact O-N 2.9Å; I31-V35 HydrophobicContact CG2-CB 4.39Å; I31-V35 PolarHBondContact O-N 3.35Å; I31-L37 HydrophobicContact CG2-CD1 4.01Å
32L96.1Very high97.4Very high64 Ų6471.9 Ų71.934%0.33536%0.355SS..THydrogen-bonded Turntrans-63.1-23.4-172.3-61.1179.7000115.3K4 K27 Y34K4-L32 VanDerWaalsContact CE-O 3.27Å; K4-L32 WeakPolarHBondContact CE-O 3.47Å; K4-L32 PolarHBondContact NZ-O 3.41Å; K27-L32 HydrophobicContact CB-CD1 4.23Å; K27-L32 HydrophobicContact CB-CG 4.39Å; K27-L32 WeakPolarHBondContact O-CB 3.44Å; K27-L32 WeakPolarHBondContact O-CG 3.43Å; K27-L32 PolarHBondContact O-N 3.44Å; L32-Y34 PolarHBondContact O-N 2.81Å
33P97.2Very high97.4Very high57 Ų5769.8 Ų69.837%0.3735%0.345SS..THydrogen-bonded Turntrans-64.3-26.5170.2-25.536.8000113.3E28 I31E28-P33 VanDerWaalsContact O-CD 3.24Å; E28-P33 WeakPolarHBondContact O-CD 3.34Å; E28-P33 WeakPolarHBondContact O-CG 3.4Å; I31-P33 VanDerWaalsContact C-N 3.32Å
34Y97.4Very high97.5Very high150 Ų15068.3 Ų68.359%0.58834%0.34SS*.THydrogen-bonded Turntrans-115.3-29.7-169.7-50.2-77000113.5I5 L30 I31 L32I5-Y34 PolarHBondContact N-O 2.92Å; L30-Y34 VanDerWaalsContact O-CD2 3.31Å; L30-Y34 WeakPolarHBondContact O-CD2 3.41Å; I31-Y34 PolarHBondContact O-N 2.9Å; L32-Y34 PolarHBondContact O-N 2.81Å
35V97.5Very high97.5Very high33 Ų3365.6 Ų65.620%0.233%0.328CS..EExtended strand (participates in β ladder)trans-123.5133.4-174.3-168.20000110.3I5 I31 L37I5-V35 HydrophobicContact CB-CG2 4.42Å; I5-V35 CarbonylContact O-C 3.55Å; I5-V35 WeakPolarHBondContact O-CA 3.31Å; I31-V35 HydrophobicContact CG2-CB 4.39Å; I31-V35 PolarHBondContact O-N 3.35Å; V35-L37 HydrophobicContact CG1-CD2 3.81Å; V35-L37 HydrophobicContact CG1-CG 3.91Å
36E97.3Very high97.3Very high107 Ų10764.5 Ų64.550%0.532%0.322SS..EExtended strand (participates in β ladder)trans-98.6123.9169.3-173.7166.4-157.100108.5K4 I5 Q6 G7K4-E36 HydrophobicContact CB-CB 4.2Å; K4-E36 HydrophobicContact CD-CB 4.5Å; I5-E36 PolarHBondContact O-N 2.84Å; Q6-E36 PolarHBondContact NE2-OE2 2.94Å; G7-E36 PolarHBondContact N-O 2.94Å
37L97.2Very high97.2Very high47 Ų4769.7 Ų69.725%0.24635%0.345CS..EExtended strand (participates in β ladder)trans-124.9141.4-173.6-67.8172.9000110V10 I31 V35 L39V10-L37 HydrophobicContact CG2-CD2 4.01Å; I31-L37 HydrophobicContact CG2-CD1 4.01Å; V35-L37 HydrophobicContact CG1-CD2 3.81Å; V35-L37 HydrophobicContact CG1-CG 3.91Å; L37-L39 HydrophobicContact CB-CD2 3.92Å; L37-L39 HydrophobicContact CB-CG 3.8Å; L37-L39 HydrophobicContact CD1-CD2 3.94Å; L37-L39 PolarHBondContact O-N 2.87Å
38D97.6Very high97.2Very high86 Ų8671.3 Ų71.346%0.4635%0.354SS..EExtended strand (participates in β ladder)trans-84.492.6162.4174.731.6000107.6G8 S9 V10 H40G8-D38 PolarHBondContact O-N 2.75Å; S9-D38 VanDerWaalsContact CA-O 3.31Å; S9-D38 WeakPolarHBondContact CA-O 3.26Å; S9-D38 PolarHBondContact OG-OD2 3.27Å; V10-D38 PolarHBondContact N-O 3.29Å; D38-H40 IonicContact OD1-CE1 3.62Å; D38-H40 IonicContact OD2-CE1 3.44Å; D38-H40 PolarHBondContact OD2-CE1 2.86Å; D38-H40 IonicContact OD2-NE2 3.46Å; D38-H40 PolarHBondContact OD2-NE2 3.28Å
39L97.6Very high97.2Very high56 Ų5667 Ų6729%0.29333%0.333SS..EExtended strand (participates in β ladder)trans-88.8121.1-174.2-71.7175.7000111.2V10 L37V10-L39 HydrophobicContact CB-CD2 4.16Å; V10-L39 HydrophobicContact CG1-CD2 4.41Å; V10-L39 WeakPolarHBondContact O-CA 3.38Å; L37-L39 HydrophobicContact CB-CD2 3.92Å; L37-L39 HydrophobicContact CB-CG 3.8Å; L37-L39 HydrophobicContact CD1-CD2 3.94Å; L37-L39 PolarHBondContact O-N 2.87Å
40H98.1Very high97Very high34 Ų3466.9 Ų66.916%0.15734%0.339CS..EExtended strand (participates in β ladder)trans-96.490.8167.1-52.8-58.3000108.5V10 V11 E12 D38 Y42 Y67V10-H40 PolarHBondContact O-N 3.38Å; V11-H40 WeakPolarHBondContact CA-O 3.24Å; V11-H40 HydrophobicContact CG2-CB 4.23Å; E12-H40 PolarHBondContact N-O 2.94Å; D38-H40 IonicContact OD1-CE1 3.62Å; D38-H40 IonicContact OD2-CE1 3.44Å; D38-H40 PolarHBondContact OD2-CE1 2.86Å; D38-H40 IonicContact OD2-NE2 3.46Å; D38-H40 PolarHBondContact OD2-NE2 3.28Å; H40-Y42 HydrophobicContact CB-CE2 4.04Å; H40-Y42 WeakPolarHBondContact O-CD2 3.46Å; H40-Y42 WeakPolarHBondContact O-CE2 3.18Å; H40-Y67 AromaticContact CD2-CD1 3.88Å; H40-Y67 AromaticContact CD2-CD2 3.47Å; H40-Y67 VanDerWaalsContact CD2-CD2 3.47Å; H40-Y67 WeakPolarHBondContact CD2-CD2 3.47Å; H40-Y67 AromaticContact CD2-CE1 3.89Å; H40-Y67 AromaticContact CD2-CE2 3.51Å; H40-Y67 AromaticContact CD2-CG 3.67Å; H40-Y67 AromaticContact CD2-CZ 3.71Å; H40-Y67 AromaticContact CE1-CE1 3.94Å; H40-Y67 AromaticContact CE1-CZ 3.64Å; H40-Y67 AromaticContact CG-CE2 3.9Å; H40-Y67 AromaticContact NE2-CD1 3.55Å; H40-Y67 AromaticContact NE2-CD2 3.87Å; H40-Y67 AromaticContact NE2-CE1 3.22Å; H40-Y67 WeakPolarHBondContact NE2-CE1 3.42Å; H40-Y67 AromaticContact NE2-CE2 3.61Å; H40-Y67 AromaticContact NE2-CG 3.86Å; H40-Y67 AromaticContact NE2-CZ 3.25Å; H40-Y67 VanDerWaalsContact NE2-CZ 3.25Å
41S97.7Very high97Very high60 Ų6064.9 Ų64.942%0.4234%0.339SS..EExtended strand (participates in β ladder)trans-91.2131.1-172.5-590000112.8E12E12-S41 CarbonylContact O-C 3.57Å; E12-S41 WeakPolarHBondContact O-CA 3.44Å; E12-S41 VanDerWaalsContact OE2-CB 3.22Å; E12-S41 WeakPolarHBondContact OE2-CB 3.06Å; E12-S41 PolarHBondContact OE2-OG 3.45Å
42Y98.5Very high97Very high57 Ų5764.7 Ų64.722%0.22434%0.34CS..EExtended strand (participates in β ladder)trans-125.6127.3176.7-63.1-93.5000109.2V11 E12 M13 Q14 H40 L44 V56 D59 A60 A63V11-Y42 HydrophobicContact CG1-CD2 3.74Å; V11-Y42 HydrophobicContact CG1-CE2 3.8Å; E12-Y42 PolarHBondContact O-N 3.09Å; M13-Y42 CarbonylContact C-O 3.58Å; M13-Y42 WeakPolarHBondContact CA-O 3.27Å; Q14-Y42 PolarHBondContact N-O 3.21Å; H40-Y42 HydrophobicContact CB-CE2 4.04Å; H40-Y42 WeakPolarHBondContact O-CD2 3.46Å; H40-Y42 WeakPolarHBondContact O-CE2 3.18Å; Y42-L44 PolarHBondContact O-N 2.59Å; Y42-V56 HydrophobicContact CD1-CG2 4.28Å; Y42-D59 HydrophobicContact CD1-CB 4.2Å; Y42-D59 HydrophobicContact CE1-CB 3.81Å; Y42-A60 HydrophobicContact CD1-CB 4.16Å; Y42-A60 HydrophobicContact CD2-CB 4.14Å; Y42-A60 HydrophobicContact CG-CB 3.78Å; Y42-A63 HydrophobicContact CE2-CB 3.51Å; Y42-A63 VanDerWaalsContact OH-CB 3.26Å; Y42-A63 WeakPolarHBondContact OH-CB 3.47Å
43D97.9Very high97.1Very high43 Ų4368.5 Ų68.523%0.2336%0.361CS..EExtended strand (participates in β ladder)trans-85.1103.1176.5-169.2-8.9000109.9R20 G45 N48 V56R20-D43 IonicContact CZ-OD1 3.63Å; R20-D43 IonicContact CZ-OD2 2.8Å; R20-D43 IonicContact NH1-OD1 3.83Å; R20-D43 IonicContact NH1-OD2 3.06Å; R20-D43 PolarHBondContact NH1-OD2 3.06Å; R20-D43 IonicContact NH2-OD1 3.55Å; R20-D43 IonicContact NH2-OD2 3.4Å; R20-D43 PolarHBondContact NH2-OD2 3.05Å; D43-G45 VanDerWaalsContact C-N 3.26Å; D43-G45 WeakPolarHBondContact OD1-CA 3.43Å; D43-G45 PolarHBondContact OD1-N 3.46Å; D43-N48 HydrophobicContact CB-CB 4.35Å; D43-N48 PolarHBondContact O-ND2 2.86Å; D43-V56 WeakPolarHBondContact O-CG2 3.19Å
44L98Very high97Very high6 Ų669.1 Ų69.13%0.03136%0.361CS..  trans-94.421.8173.7-54.1-169.7000111.9M13 Q14 Y42 R49 V56 A60 T75M13-L44 HydrophobicContact CB-CD1 3.71Å; M13-L44 HydrophobicContact CB-CG 3.96Å; M13-L44 HydrophobicContact CG-CD1 3.64Å; M13-L44 HydrophobicContact CG-CG 4.08Å; M13-L44 HydrophobicContact SD-CD1 3.87Å; Q14-L44 CarbonylContact O-C 3.54Å; Q14-L44 WeakPolarHBondContact O-CA 3.38Å; Q14-L44 VanDerWaalsContact O-CB 3.3Å; Q14-L44 WeakPolarHBondContact O-CB 3.32Å; Q14-L44 PolarHBondContact O-N 3.12Å; Y42-L44 PolarHBondContact O-N 2.59Å; L44-R49 PolarHBondContact O-NE 2.69Å; L44-R49 PolarHBondContact O-NH2 2.76Å; L44-V56 HydrophobicContact CD2-CB 4.33Å; L44-V56 HydrophobicContact CD2-CG1 3.8Å; L44-V56 HydrophobicContact CD2-CG2 3.96Å; L44-A60 HydrophobicContact CD2-CB 4.27Å; L44-T75 HydrophobicContact CB-CG2 3.74Å; L44-T75 WeakPolarHBondContact O-CG2 3.47Å
45G96.3Very high97Very high3 Ų366 Ų663%0.03135%0.352CS..  trans-55.6146.1167.300000111.1D16 D43 E47 N48 R49D16-G45 WeakPolarHBondContact OD1-CA 3.42Å; D43-G45 VanDerWaalsContact C-N 3.26Å; D43-G45 WeakPolarHBondContact OD1-CA 3.43Å; D43-G45 PolarHBondContact OD1-N 3.46Å; G45-E47 VanDerWaalsContact C-N 3.27Å; G45-E47 PolarHBondContact O-N 2.74Å; G45-N48 PolarHBondContact O-N 2.87Å; G45-N48 VanDerWaalsContact O-N 3.1Å; G45-R49 PolarHBondContact O-N 2.57Å
46I94.9Very high97.1Very high55 Ų5565.1 Ų65.128%0.28235%0.346SS..Hα-helixtrans-58.2-40-174.3-168.364.6000112.2D16 N48 R49 D50 I76 P78D16-I46 PolarHBondContact OD1-N 3.02Å; I46-N48 PolarHBondContact O-N 3.36Å; I46-R49 PolarHBondContact O-N 3.45Å; I46-D50 PolarHBondContact O-N 3.33Å; I46-I76 HydrophobicContact CG2-CD1 4.29Å; I46-P78 HydrophobicContact CD1-CB 4.31Å; I46-P78 HydrophobicContact CD1-CG 4.05Å
47E94.5Very high97.1Very high170 Ų17062.1 Ų62.179%0.79434%0.336SS*.Hα-helixtrans-62.9-40.8177.2-63.3178.5175.600111.9G45 D50 A51G45-E47 VanDerWaalsContact C-N 3.27Å; G45-E47 PolarHBondContact O-N 2.74Å; E47-D50 PolarHBondContact O-N 3.48Å; E47-A51 VanDerWaalsContact O-CB 3.26Å; E47-A51 WeakPolarHBondContact O-CB 3.48Å; E47-A51 PolarHBondContact O-N 3.47Å
48N97.3Very high97.2Very high53 Ų5365.7 Ų65.728%0.28335%0.349SS..Hα-helixtrans-76-34.2179.6-168.453000112.1D43 G45 I46 D50 T52D43-N48 HydrophobicContact CB-CB 4.35Å; D43-N48 PolarHBondContact O-ND2 2.86Å; G45-N48 PolarHBondContact O-N 2.87Å; G45-N48 VanDerWaalsContact O-N 3.1Å; I46-N48 PolarHBondContact O-N 3.36Å; N48-D50 VanDerWaalsContact C-N 3.35Å; N48-T52 WeakPolarHBondContact O-CB 3.34Å; N48-T52 VanDerWaalsContact O-CG2 3.28Å; N48-T52 WeakPolarHBondContact O-CG2 3.3Å; N48-T52 PolarHBondContact O-N 2.89Å; N48-T52 PolarHBondContact O-OG1 3.3Å
49R96.9Very high97.2Very high28 Ų2865 Ų6511%0.10635%0.345CS..Hα-helixtrans-61.9-44.4171-78.1-175.7-72.6156.4-1.3110.9D16 L44 G45 I46 T52 N53 D54 V56 T57 I76D16-R49 IonicContact OD2-NH2 2.96Å; D16-R49 PolarHBondContact OD2-NH2 2.69Å; L44-R49 PolarHBondContact O-NE 2.69Å; L44-R49 PolarHBondContact O-NH2 2.76Å; G45-R49 PolarHBondContact O-N 2.57Å; I46-R49 PolarHBondContact O-N 3.45Å; R49-T52 PolarHBondContact O-N 3.22Å; R49-T52 PolarHBondContact O-OG1 2.94Å; R49-N53 PolarHBondContact O-N 3.47Å; R49-D54 WeakPolarHBondContact CD-OD1 3.32Å; R49-D54 WeakPolarHBondContact CG-OD1 3.22Å; R49-D54 WeakPolarHBondContact O-CA 3.37Å; R49-D54 PolarHBondContact O-N 2.96Å; R49-V56 HydrophobicContact CG-CG1 3.84Å; R49-T57 WeakPolarHBondContact CD-OG1 3.16Å; R49-I76 VanDerWaalsContact CZ-O 3.25Å; R49-I76 PolarHBondContact NH1-O 3.3Å; R49-I76 PolarHBondContact NH2-O 3.49Å
50D94.9Very high97.3Very high129 Ų12962.3 Ų62.369%0.6933%0.331SS*.Hα-helixtrans-63.9-51175.4-17063.6000111.7I46 E47 N48 T52 N53I46-D50 PolarHBondContact O-N 3.33Å; E47-D50 PolarHBondContact O-N 3.48Å; N48-D50 VanDerWaalsContact C-N 3.35Å; D50-T52 PolarHBondContact O-N 3.4Å; D50-T52 VanDerWaalsContact O-N 3.07Å; D50-N53 PolarHBondContact O-N 3.03Å
51A97.6Very high97.3Very high75 Ų7563.3 Ų63.362%0.6235%0.346SS*.Hα-helixtrans-58.1-28.5-179.800000113.9E47E47-A51 VanDerWaalsContact O-CB 3.26Å; E47-A51 WeakPolarHBondContact O-CB 3.48Å; E47-A51 PolarHBondContact O-N 3.47Å
52T97.3Very high97.3Very high46 Ų4665.8 Ų65.828%0.28235%0.35SS..THydrogen-bonded Turntrans-99.87.6179.862.90000113.7N48 R49 D50 D54 Q55 V56N48-T52 WeakPolarHBondContact O-CB 3.34Å; N48-T52 VanDerWaalsContact O-CG2 3.28Å; N48-T52 WeakPolarHBondContact O-CG2 3.3Å; N48-T52 PolarHBondContact O-N 2.89Å; N48-T52 PolarHBondContact O-OG1 3.3Å; R49-T52 PolarHBondContact O-N 3.22Å; R49-T52 PolarHBondContact O-OG1 2.94Å; D50-T52 PolarHBondContact O-N 3.4Å; D50-T52 VanDerWaalsContact O-N 3.07Å; T52-D54 PolarHBondContact O-N 2.76Å; T52-Q55 WeakPolarHBondContact O-CB 3.16Å; T52-Q55 PolarHBondContact O-N 3.26Å; T52-V56 HydrophobicContact CG2-CB 4.49Å; T52-V56 WeakPolarHBondContact OG1-CG1 3.39Å; T52-V56 PolarHBondContact OG1-N 2.94Å
53N96.8Very high97.3Very high144 Ų14463.3 Ų63.377%0.7734%0.342SS*.THydrogen-bonded Turntrans49.342.9-171.4-62.6-73.1000112.1R49 D50 Q55R49-N53 PolarHBondContact O-N 3.47Å; D50-N53 PolarHBondContact O-N 3.03Å; N53-Q55 PolarHBondContact O-N 3.22Å; N53-Q55 VanDerWaalsContact O-N 3.12Å
54D96.1Very high97.4Very high69 Ų6963.8 Ų63.837%0.36934%0.344SS..THydrogen-bonded Turntrans59.717.1-178.8-153.641.4000114.6R49 T52 V56 T57R49-D54 WeakPolarHBondContact CD-OD1 3.32Å; R49-D54 WeakPolarHBondContact CG-OD1 3.22Å; R49-D54 WeakPolarHBondContact O-CA 3.37Å; R49-D54 PolarHBondContact O-N 2.96Å; T52-D54 PolarHBondContact O-N 2.76Å; D54-V56 VanDerWaalsContact C-N 3.31Å; D54-V56 PolarHBondContact O-N 2.9Å; D54-T57 WeakPolarHBondContact O-CB 3.36Å; D54-T57 PolarHBondContact O-N 3.37Å; D54-T57 WeakPolarHBondContact OD1-CB 3.13Å; D54-T57 PolarHBondContact OD1-OG1 3.23Å
55Q98.2Very high97.4Very high85 Ų8570.6 Ų70.640%0.39737%0.373SS..Hα-helixtrans-65.2-36.2177.3-173.557.446.200111.6T52 N53 T57 K58 D59T52-Q55 WeakPolarHBondContact O-CB 3.16Å; T52-Q55 PolarHBondContact O-N 3.26Å; N53-Q55 PolarHBondContact O-N 3.22Å; N53-Q55 VanDerWaalsContact O-N 3.12Å; Q55-T57 PolarHBondContact O-N 3.39Å; Q55-K58 WeakPolarHBondContact O-CB 3.1Å; Q55-K58 PolarHBondContact O-N 2.98Å; Q55-D59 PolarHBondContact NE2-OD1 3.07Å; Q55-D59 VanDerWaalsContact O-CG 3.31Å; Q55-D59 PolarHBondContact O-N 3.24Å
56V98.1Very high97.5Very high14 Ų1477.2 Ų77.29%0.08540%0.401CS..Hα-helixtrans-58.2-33.2177.168.20000112.5Y42 D43 L44 R49 T52 D54 D59 A60Y42-V56 HydrophobicContact CD1-CG2 4.28Å; D43-V56 WeakPolarHBondContact O-CG2 3.19Å; L44-V56 HydrophobicContact CD2-CB 4.33Å; L44-V56 HydrophobicContact CD2-CG1 3.8Å; L44-V56 HydrophobicContact CD2-CG2 3.96Å; R49-V56 HydrophobicContact CG-CG1 3.84Å; T52-V56 HydrophobicContact CG2-CB 4.49Å; T52-V56 WeakPolarHBondContact OG1-CG1 3.39Å; T52-V56 PolarHBondContact OG1-N 2.94Å; D54-V56 VanDerWaalsContact C-N 3.31Å; D54-V56 PolarHBondContact O-N 2.9Å; V56-D59 PolarHBondContact O-N 3.02Å; V56-A60 WeakPolarHBondContact O-CB 3.4Å; V56-A60 PolarHBondContact O-N 3.48Å
57T98.1Very high97.6Very high45 Ų4577.5 Ų77.528%0.27640%0.399SS..Hα-helixtrans-67.6-40.4177.3-57.30000111.5R49 D54 Q55 A61R49-T57 WeakPolarHBondContact CD-OG1 3.16Å; D54-T57 WeakPolarHBondContact O-CB 3.36Å; D54-T57 PolarHBondContact O-N 3.37Å; D54-T57 WeakPolarHBondContact OD1-CB 3.13Å; D54-T57 PolarHBondContact OD1-OG1 3.23Å; Q55-T57 PolarHBondContact O-N 3.39Å; T57-A61 PolarHBondContact O-N 2.94Å; T57-A61 VanDerWaalsContact O-N 3.14Å
58K98.5Very high97.8Very high121 Ų12176 Ų7653%0.52640%0.396SS..Hα-helixtrans-68.8-43.1175.5-64.2174.6-173.9164.10111.3Q55 A60 A61 E62Q55-K58 WeakPolarHBondContact O-CB 3.1Å; Q55-K58 PolarHBondContact O-N 2.98Å; K58-A60 VanDerWaalsContact C-N 3.31Å; K58-A60 PolarHBondContact O-N 2.75Å; K58-A61 WeakPolarHBondContact O-CB 3.28Å; K58-A61 PolarHBondContact O-N 3.27Å; K58-A61 VanDerWaalsContact O-N 3.13Å; K58-E62 PolarHBondContact O-N 2.97Å
59D98.6Very high97.9Very high71 Ų7177 Ų7738%0.3840%0.404SS..Hα-helixtrans-63.4-40.2179.8-65.1-12.8000111Y42 Q55 V56 E62 A63Y42-D59 HydrophobicContact CD1-CB 4.2Å; Y42-D59 HydrophobicContact CE1-CB 3.81Å; Q55-D59 PolarHBondContact NE2-OD1 3.07Å; Q55-D59 VanDerWaalsContact O-CG 3.31Å; Q55-D59 PolarHBondContact O-N 3.24Å; V56-D59 PolarHBondContact O-N 3.02Å; D59-E62 PolarHBondContact O-N 2.74Å; D59-A63 VanDerWaalsContact O-CB 3.32Å; D59-A63 WeakPolarHBondContact O-CB 3.38Å; D59-A63 PolarHBondContact O-N 2.9Å
60A98.6Very high97.9Very high0 Ų077.3 Ų77.30%042%0.417CS..Hα-helixtrans-61.3-43.9172.600000111.7M13 Y42 L44 V56 K58 A63 I64M13-A60 HydrophobicContact CG-CB 3.78Å; M13-A60 HydrophobicContact SD-CB 4.13Å; Y42-A60 HydrophobicContact CD1-CB 4.16Å; Y42-A60 HydrophobicContact CD2-CB 4.14Å; Y42-A60 HydrophobicContact CG-CB 3.78Å; L44-A60 HydrophobicContact CD2-CB 4.27Å; V56-A60 WeakPolarHBondContact O-CB 3.4Å; V56-A60 PolarHBondContact O-N 3.48Å; K58-A60 VanDerWaalsContact C-N 3.31Å; K58-A60 PolarHBondContact O-N 2.75Å; A60-A63 PolarHBondContact O-N 3.37Å; A60-I64 VanDerWaalsContact O-CG1 3.25Å; A60-I64 WeakPolarHBondContact O-CG1 3.39Å; A60-I64 PolarHBondContact O-N 2.77Å
61A98.6Very high98.1Very high56 Ų5674 Ų7446%0.46340%0.401SS..Hα-helixtrans-63.9-43.1177.500000112.6T57 K58 A63 I64 K65T57-A61 PolarHBondContact O-N 2.94Å; T57-A61 VanDerWaalsContact O-N 3.14Å; K58-A61 WeakPolarHBondContact O-CB 3.28Å; K58-A61 PolarHBondContact O-N 3.27Å; K58-A61 VanDerWaalsContact O-N 3.13Å; A61-A63 VanDerWaalsContact C-N 3.34Å; A61-I64 PolarHBondContact O-N 3.49Å; A61-K65 PolarHBondContact O-N 3.45Å
62E98.7Very high98.1Very high111 Ų11175.6 Ų75.652%0.51939%0.394SS..Hα-helixtrans-65.8-36.2175-74.3-62.4151.500112K58 D59 K65 K66K58-E62 PolarHBondContact O-N 2.97Å; D59-E62 PolarHBondContact O-N 2.74Å; E62-K65 WeakPolarHBondContact O-CB 3.28Å; E62-K65 PolarHBondContact O-N 3.04Å; E62-K65 IonicContact OE1-NZ 3.95Å; E62-K65 IonicContact OE2-NZ 3.71Å; E62-K66 PolarHBondContact O-N 3.46Å
63A98.6Very high98Very high6 Ų673.9 Ų73.95%0.0538%0.384CS..Hα-helixtrans-63.7-44.6173.600000111.6V11 Y42 D59 A60 A61 K65 K66 Y67V11-A63 HydrophobicContact CG1-CB 4.08Å; V11-A63 HydrophobicContact CG2-CB 3.89Å; Y42-A63 HydrophobicContact CE2-CB 3.51Å; Y42-A63 VanDerWaalsContact OH-CB 3.26Å; Y42-A63 WeakPolarHBondContact OH-CB 3.47Å; D59-A63 VanDerWaalsContact O-CB 3.32Å; D59-A63 WeakPolarHBondContact O-CB 3.38Å; D59-A63 PolarHBondContact O-N 2.9Å; A60-A63 PolarHBondContact O-N 3.37Å; A61-A63 VanDerWaalsContact C-N 3.34Å; A63-K65 VanDerWaalsContact C-N 3.28Å; A63-K65 PolarHBondContact O-N 2.75Å; A63-K66 PolarHBondContact O-N 2.78Å; A63-K66 VanDerWaalsContact O-N 3.09Å; A63-Y67 HydrophobicContact CB-CD2 4.38Å; A63-Y67 WeakPolarHBondContact O-CD2 3.23Å; A63-Y67 PolarHBondContact O-N 3.29Å
64I98.7Very high98Very high52 Ų5269.7 Ų69.727%0.26737%0.369SS..Hα-helixtrans-60.6-42.6176-64.9163000110.1V11 M13 A60 A61 K66 Y67 N68V11-I64 HydrophobicContact CB-CG1 3.94Å; V11-I64 HydrophobicContact CG1-CG1 3.84Å; V11-I64 HydrophobicContact CG2-CG1 4.3Å; M13-I64 HydrophobicContact CE-CD1 3.37Å; M13-I64 HydrophobicContact CE-CG1 4.24Å; M13-I64 HydrophobicContact SD-CD1 3.77Å; A60-I64 VanDerWaalsContact O-CG1 3.25Å; A60-I64 WeakPolarHBondContact O-CG1 3.39Å; A60-I64 PolarHBondContact O-N 2.77Å; A61-I64 PolarHBondContact O-N 3.49Å; I64-K66 VanDerWaalsContact C-N 3.25Å; I64-K66 PolarHBondContact O-N 3.1Å; I64-Y67 PolarHBondContact O-N 2.81Å; I64-N68 WeakPolarHBondContact O-CA 3.37Å; I64-N68 PolarHBondContact O-N 3.37Å
65K98.3Very high97.9Very high149 Ų14968.1 Ų68.165%0.64836%0.362SS*.Hα-helixtrans-59.9-36176.1-176.3-176.4175-170.80112.4A61 E62 A63A61-K65 PolarHBondContact O-N 3.45Å; E62-K65 WeakPolarHBondContact O-CB 3.28Å; E62-K65 PolarHBondContact O-N 3.04Å; E62-K65 IonicContact OE1-NZ 3.95Å; E62-K65 IonicContact OE2-NZ 3.71Å; A63-K65 VanDerWaalsContact C-N 3.28Å; A63-K65 PolarHBondContact O-N 2.75Å
66K98.4Very high97.6Very high142 Ų14265.3 Ų65.362%0.61735%0.349SS*.Hα-helixtrans-75.4-44.6177.3-179.8-179.4175.1-166.30113.1E62 A63 I64E62-K66 PolarHBondContact O-N 3.46Å; A63-K66 PolarHBondContact O-N 2.78Å; A63-K66 VanDerWaalsContact O-N 3.09Å; I64-K66 VanDerWaalsContact C-N 3.25Å; I64-K66 PolarHBondContact O-N 3.1Å
67Y98.2Very high97.4Very high62 Ų6270.3 Ų70.324%0.24338%0.38CS..Hα-helixtrans-101-2.5-170.8-64.2-72000113.9V11 H40 A63 I64 V69V11-Y67 HydrophobicContact CG2-CD2 3.97Å; V11-Y67 HydrophobicContact CG2-CG 4.35Å; H40-Y67 AromaticContact CD2-CD1 3.88Å; H40-Y67 AromaticContact CD2-CD2 3.47Å; H40-Y67 VanDerWaalsContact CD2-CD2 3.47Å; H40-Y67 WeakPolarHBondContact CD2-CD2 3.47Å; H40-Y67 AromaticContact CD2-CE1 3.89Å; H40-Y67 AromaticContact CD2-CE2 3.51Å; H40-Y67 AromaticContact CD2-CG 3.67Å; H40-Y67 AromaticContact CD2-CZ 3.71Å; H40-Y67 AromaticContact CE1-CE1 3.94Å; H40-Y67 AromaticContact CE1-CZ 3.64Å; H40-Y67 AromaticContact CG-CE2 3.9Å; H40-Y67 AromaticContact NE2-CD1 3.55Å; H40-Y67 AromaticContact NE2-CD2 3.87Å; H40-Y67 AromaticContact NE2-CE1 3.22Å; H40-Y67 WeakPolarHBondContact NE2-CE1 3.42Å; H40-Y67 AromaticContact NE2-CE2 3.61Å; H40-Y67 AromaticContact NE2-CG 3.86Å; H40-Y67 AromaticContact NE2-CZ 3.25Å; H40-Y67 VanDerWaalsContact NE2-CZ 3.25Å; A63-Y67 HydrophobicContact CB-CD2 4.38Å; A63-Y67 WeakPolarHBondContact O-CD2 3.23Å; A63-Y67 PolarHBondContact O-N 3.29Å; I64-Y67 PolarHBondContact O-N 2.81Å; Y67-V69 PolarHBondContact O-N 2.8Å
68N98Very high96.7Very high137 Ų13771.3 Ų71.373%0.73339%0.387SS*.SBendtrans65.8-21.5175.6-52-75.5000116.7I64I64-N68 WeakPolarHBondContact O-CA 3.37Å; I64-N68 PolarHBondContact O-N 3.37Å
69V98.3Very high96.1Very high74 Ų7469.3 Ų69.345%0.44838%0.382SS..  trans-119.2122.3-176.2-175.60000110.1V10 V11 Y67V10-V69 HydrophobicContact CG1-CG1 4.29Å; V10-V69 HydrophobicContact CG2-CG1 4.29Å; V11-V69 WeakPolarHBondContact CB-O 3.14Å; V11-V69 PolarHBondContact N-O 3.4Å; Y67-V69 PolarHBondContact O-N 2.8Å
70G97.9Very high95Very high36 Ų3674.9 Ų74.937%0.37141%0.406SS..EExtended strand (participates in β ladder)trans-129.1134.4175.900000111.9V11V11-G70 CarbonylContact O-C 3.58Å; V11-G70 WeakPolarHBondContact O-CA 3.38Å
71V97.8Very high93.7Very high59 Ų5983.6 Ų83.636%0.35844%0.444SS..EExtended strand (participates in β ladder)trans-116.5125.1170.8-170.70000108.8V10 V11 M13 W23V10-V71 HydrophobicContact CG1-CG2 4.09Å; V11-V71 PolarHBondContact O-N 3.03Å; M13-V71 PolarHBondContact N-O 3.06Å; W23-V71 HydrophobicContact CH2-CB 4.2Å; W23-V71 HydrophobicContact CH2-CG1 3.42Å; W23-V71 VanDerWaalsContact CH2-CG1 3.42Å; W23-V71 HydrophobicContact CZ2-CG1 4.15Å; W23-V71 HydrophobicContact CZ3-CG1 3.95Å
72K98.3Very high92.1Very high109 Ų10987.6 Ų87.647%0.47445%0.447SS..EExtended strand (participates in β ladder)trans-116.1121-172-176.3174.9-177.5-55.60111.4M13 T75M13-K72 HydrophobicContact CB-CB 4.44Å; M13-K72 HydrophobicContact CB-CG 4.21Å; M13-K72 HydrophobicContact CE-CB 3.64Å; M13-K72 HydrophobicContact CE-CG 4.26Å; M13-K72 HydrophobicContact SD-CB 4.24Å; M13-K72 HydrophobicContact SD-CD 4.28Å; M13-K72 HydrophobicContact SD-CG 4.19Å; K72-T75 PolarHBondContact NZ-OG1 2.84Å
73C96.4Very high90.2Very high10 Ų1087.2 Ų87.27%0.06845%0.452CS..  trans-75.4152.8164.6-171.20000110.6M13 T19 W23M13-C73 WeakPolarHBondContact O-CB 3.22Å; M13-C73 PolarHBondContact O-N 3.36Å; T19-C73 PolarHBondContact O-SG 3.33Å; T19-C73 VanDerWaalsContact O-SG 3.33Å; W23-C73 HydrophobicContact CB-CB 4.47Å; W23-C73 HydrophobicContact CG-CB 4.21Å
74A96.7Very high87.9Confident55 Ų5598.9 Ų98.946%0.45551%0.506SS..  trans-65.7139.5-178.500000110.7G15 D16 T19G15-A74 CarbonylContact C-O 3.58Å; G15-A74 WeakPolarHBondContact CA-O 3.44Å; D16-A74 PolarHBondContact N-O 3.06Å; T19-A74 HydrophobicContact CG2-CB 3.98Å
75T93.3Very high87.4Confident36 Ų36101.3 Ų101.322%0.22152%0.518CS..  trans-125.8145.3-17551.30000109.5D16 L44 K72 T77D16-T75 VanDerWaalsContact OD2-CA 3.32Å; D16-T75 WeakPolarHBondContact OD2-CA 3.49Å; L44-T75 HydrophobicContact CB-CG2 3.74Å; L44-T75 WeakPolarHBondContact O-CG2 3.47Å; K72-T75 PolarHBondContact NZ-OG1 2.84Å; T75-T77 PolarHBondContact O-N 3.37Å
76I92.8Very high86.8Confident27 Ų2798.7 Ų98.714%0.13851%0.511CS..  trans-64.6132.8173.2-65.6167.4000108.9D16 E17 I46 R49D16-I76 HydrophobicContact CB-CD1 3.87Å; D16-I76 HydrophobicContact CB-CG1 3.75Å; D16-I76 PolarHBondContact OD2-N 3.3Å; E17-I76 HydrophobicContact CG-CD1 3.89Å; E17-I76 HydrophobicContact CG-CG1 4.26Å; I46-I76 HydrophobicContact CG2-CD1 4.29Å; R49-I76 VanDerWaalsContact CZ-O 3.25Å; R49-I76 PolarHBondContact NH1-O 3.3Å; R49-I76 PolarHBondContact NH2-O 3.49Å
77T92.1Very high86.2Confident119 Ų11996.3 Ų96.373%0.7351%0.505SS*.  trans-97.3111.7161.2-55.80000106.3T75T75-T77 PolarHBondContact O-N 3.37Å
78P84.1Confident85.5Confident65 Ų6598.4 Ų98.442%0.42252%0.52SS..  trans-65.6137.7-176.226.3-32.6000110.2I46 V83I46-P78 HydrophobicContact CD1-CB 4.31Å; I46-P78 HydrophobicContact CD1-CG 4.05Å; P78-V83 HydrophobicContact CB-CG2 3.87Å
79D86.9Confident84.7Confident80 Ų8095.9 Ų95.943%0.42851%0.507SS..  trans-119172.1168.966.912.3000109.4K81 R82 V83D79-K81 PolarHBondContact O-N 3.06Å; D79-K81 WeakPolarHBondContact OD1-CA 3.33Å; D79-K81 WeakPolarHBondContact OD1-CB 3.46Å; D79-K81 PolarHBondContact OD1-N 2.96Å; D79-R82 PolarHBondContact O-N 3.07Å; D79-R82 WeakPolarHBondContact OD1-CG 3.26Å; D79-R82 PolarHBondContact OD1-N 2.91Å; D79-V83 WeakPolarHBondContact O-CG2 3.43Å; D79-V83 PolarHBondContact O-N 2.89Å; D79-V83 VanDerWaalsContact O-N 3.16Å
80E74.6Confident83.8Confident187 Ų18797.4 Ų97.487%0.87451%0.511SS*.THydrogen-bonded Turntrans-55.7-19.1-179.8-64.2174.416900113.7
81K72.3Confident82.8Confident183 Ų183101.8 Ų101.880%0.79652%0.521SS*.THydrogen-bonded Turntrans-90.1-13.1177.8-64.2-179.9178177.90113.4D79D79-K81 PolarHBondContact O-N 3.06Å; D79-K81 WeakPolarHBondContact OD1-CA 3.33Å; D79-K81 WeakPolarHBondContact OD1-CB 3.46Å; D79-K81 PolarHBondContact OD1-N 2.96Å
82R63.6Low81.6Confident140 Ų140105.1 Ų105.153%0.52853%0.534SS..THydrogen-bonded Turntrans-108.9-5.1179.2-68.7-175.2-179.3-1341.4112.8E17 D79E17-R82 IonicContact OE1-NH1 2.76Å; E17-R82 PolarHBondContact OE1-NH1 3.16Å; D79-R82 PolarHBondContact O-N 3.07Å; D79-R82 WeakPolarHBondContact OD1-CG 3.26Å; D79-R82 PolarHBondContact OD1-N 2.91Å
83V58.5Low80.2Confident104 Ų104104.8 Ų104.863%0.6354%0.539SS*.  trans-10470.5172.1-172.50000107.8P78 D79P78-V83 HydrophobicContact CB-CG2 3.87Å; D79-V83 WeakPolarHBondContact O-CG2 3.43Å; D79-V83 PolarHBondContact O-N 2.89Å; D79-V83 VanDerWaalsContact O-N 3.16Å
84E51.6Low78.7Confident251 Ų251113.4 Ų113.4100%1.17358%0.581SS**  trans-120.20164.4-78.2-168.5169.500109.6

Retrieved 84 of 84 residues in 147.5 ms (Link to these results)

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