Project name: AFP9_Amyloid_Prediction_Aggrescan4D [mutate: AY45A]

Chain sequence(s)	A: DTASDAAAAAAATAATAAAAAAATAVTAAKAAALTAANAAAAAAATAAAAAR
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	AY45A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.166241 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7c02ed96ae9338c/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:44)

• Minimal score value: -2.3367
• Maximal score value: 1.4195
• Average score: -0.1072
• Total score value: -5.5732

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
1	D	A	-2.3367
2	T	A	-1.5399
3	A	A	-1.1355
4	S	A	-1.5759
5	D	A	-2.2742
6	A	A	-1.0340
7	A	A	-0.4860
8	A	A	-0.5174
9	A	A	-0.3405
10	A	A	-0.1082
11	A	A	-0.0058
12	A	A	0.1503
13	T	A	0.0740
14	A	A	0.1465
15	A	A	0.1474
16	T	A	0.0765
17	A	A	0.1534
18	A	A	0.1769
19	A	A	0.1716
20	A	A	0.3523
21	A	A	0.4056
22	A	A	0.6204
23	A	A	0.7515
24	T	A	0.4336
25	A	A	0.7165
26	V	A	1.3834
27	T	A	0.2881
28	A	A	0.2439
29	A	A	0.0764
30	K	A	-0.8341
31	A	A	-0.0696
32	A	A	-0.0010
33	A	A	-0.0971
34	L	A	0.4267
35	T	A	-0.0705
36	A	A	-0.0738
37	A	A	-0.0559
38	N	A	-0.8422
39	A	A	-0.1559
40	A	A	0.0593
41	A	A	0.0377
42	A	A	0.2671
43	A	A	0.3853
44	A	A	0.6453
45	Y	A	1.4195	mutated: AY45A
46	T	A	0.7027
47	A	A	0.3096
48	A	A	0.1422
49	A	A	-0.1330
50	A	A	-0.2532
51	A	A	-0.6307
52	R	A	-1.7658

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.6872	3.1023
4.5	1.6476	3.1023
5.0	1.6008	3.1023
5.5	1.5542	3.1023
6.0	1.5148	3.1023
6.5	1.4864	3.1022
7.0	1.467	3.1022
7.5	1.4527	3.102
8.0	1.442	3.1016
8.5	1.437	3.1001
9.0	1.4413	3.0954