Project name: Tau

Status: done

Started: 2026-04-22 13:14:34
Chain sequence(s) A: MAEPRQEFEVMEDHAGTYGLGDRKDQGGYTMHQDQEGDTDAGLKESPLQTPTEDGSEEPGSETSDAKSTPTAEDVTAPLVDEGAPGKQAAAQPHTEIPEGTTAEEAGIGDTPSLEDEAAGHVTQEPESGKVVQEGFLREPGPPGLSHQLMSGMPGAPLLPEGPREATRQPSGTGPEDTEGGRHAPELLKHQLLGDLHQEGPPLKGAGGKERPGSKEEVDEDRDVDESSPQDSPPSKASPAQDGRPPQTAAREATSIPGFPAEGAIPLPVDFLSKVSTEIPASEPDGPSVGRAKGQDAPLEFTFHVEITPNVQKEQAHSEEHLGRAAFPGAPGEGPEARGPSLGEDTKEADLPEPSEKQPAAAPRGKPVSRVPQLKARMVSKSKDGTGSDDKKAKTSTRSSAKTLKNRPCLSPKHPTPGSSDPLIQPSSPAVCPEPPSSPKYVSSVTSRTGSSGAKEMKLKGADGKTKIATPRGAAPPGQKGQANATRIPAKTPPAPKTPPSSGEPPKSGDRSGYSSPGSPGTPGSRSRTPSLPTPPTREPKKVAVVRTPPKSPSSAKSRLQTAPVPMPDLKNVKSKIGSTENLKHQPGGGKVQIINKKLDLSNVQSKCGSKDNIKHVPGGGSVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAEIVYKSPVVSGDTSPRHLSNVSSTGSIDMVDSPQLATLADEVSASLAKQGL
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage A:

MAEPRQEFEVMEDHAGTYGLGDRKDQGGYTMHQDQEGDTDAGLKESPLQTPTEDGSEEPGSETSDAKSTPTAEDVTAPLVDEGAPGKQAAAQPHTEIPEGTTAEEAGIGDTPSLEDEAAGHVTQEPESGKVVQEGFLREPGPPGLSHQLMSGMPGAPLLPEGPREATRQPSGTGPEDTEGGRHAPELLKHQLLGDLHQEGPPLKGAGGKERPGSKEEVDEDRDVDESSPQDSPPSKASPAQDGRPPQTAAREATSIPGFPAEGAIPLPVDFLSKVSTEIPASEPDGPSVGRAKGQDAPLEFTFHVEITPNVQKEQAHSEEHLGRAAFPGAPGEGPEARGPSLGEDTKEADLPEPSEKQPAAAPRGKPVSRVPQLKARMVSKSKDGTGSDDKKAKTSTRSSAKTLKNRPCLSPKHPTPGSSDPLIQPSSPAVCPEPPSSPKYVSSVTSRTGSSGAKEMKLKGADGKTKIATPRGAAPPGQKGQANATRIPAKTPPAPKTPPSSGEPPKSGDRSGYSSPGSPGTPGSRSRTPSLPTPPTREPKKVAVVRTPPKSPSSAKSRLQTAPVPMPD

LKNVKSKIGSTENLKHQPGGGKVQIINKKLDLSNVQSKCGSKDNIK

HVPGGGSVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAEIVYKSPV

VSGDTSPRHLSNVSSTGSIDMVDSPQLATLADEVSASLAKQGL
(Red indicates removed residues)
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:28)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:28)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a1c8d7698d73a35/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues
Minimal score value
-3.1127
Maximal score value
2.1026
Average score
-0.7089
Total score value
-63.089
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
570 L A 0.6855
571 K A -1.3115
572 N A -1.2183
573 V A 0.1107
574 K A -1.4813
575 S A -1.0480
576 K A -1.1783
577 I A 0.3821
578 G A -0.8637
579 S A -0.6601
580 T A -1.0498
581 E A -2.4814
582 N A -2.5935
583 L A -0.9635
584 K A -2.6358
585 H A -2.7599
586 Q A -2.3907
587 P A -1.7379
588 G A -1.6442
589 G A -1.2664
590 G A -1.3407
591 K A -1.3193
592 V A 0.9380
593 Q A 0.5662
594 I A 2.1026
595 I A 1.5518
596 N A -0.9663
597 K A -2.0897
598 K A -2.1177
599 L A -0.3434
600 D A -0.9810
601 L A 0.7887
602 S A -0.1171
603 N A -0.6615
604 V A 0.5239
605 Q A -0.9134
606 S A -1.1435
607 K A -1.6756
608 C A -0.8458
609 G A -1.7724
610 S A -1.6758
611 K A -2.7036
612 D A -3.1127
613 N A -2.3216
614 I A -0.4439
615 K A -1.6802
716 V A 1.8675
717 S A 0.5064
718 G A -0.7775
719 D A -2.1047
720 T A -1.2831
721 S A -1.1666
722 P A -1.4764
723 R A -2.1710
724 H A -1.2669
725 L A 0.3986
726 S A -0.0502
727 N A -0.3744
728 V A 1.1404
729 S A 0.1713
730 S A -0.2765
731 T A -0.5301
732 G A -0.6346
733 S A -0.3079
734 I A 1.0300
735 D A -0.2643
736 M A 1.2633
737 V A 1.2986
738 D A -0.9770
739 S A -0.3733
740 P A -0.5931
741 Q A -0.6523
742 L A 0.7183
743 A A 0.0442
744 T A -0.5601
745 L A 0.0838
746 A A -0.2663
747 D A -1.6586
748 E A -1.3921
749 V A 0.4438
750 S A -0.3534
751 A A -0.8567
752 S A -0.6135
753 L A 0.1849
754 A A -0.4900
755 K A -1.7271
756 Q A -1.5092
757 G A -0.5953
758 L A 0.9221
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6266 3.1345 View CSV PDB
4.5 -0.7041 3.1392 View CSV PDB
5.0 -0.7959 3.1531 View CSV PDB
5.5 -0.8751 3.1877 View CSV PDB
6.0 -0.9141 3.2546 View CSV PDB
6.5 -0.9055 3.3505 View CSV PDB
7.0 -0.8626 3.4624 View CSV PDB
7.5 -0.8009 3.5805 View CSV PDB
8.0 -0.7284 3.7005 View CSV PDB
8.5 -0.6457 3.8204 View CSV PDB
9.0 -0.5483 3.938 View CSV PDB