Project name: AB42

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ffdd736a8c766cf/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: -2.5549
• Maximal score value: 3.1849
• Average score: 0.0494
• Total score value: 2.0744

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	-2.0208
2	A	A	-1.3954
3	E	A	-1.8944
4	F	A	-0.4881
5	R	A	-2.3620
6	H	A	-2.5549
7	D	A	-2.5364
8	S	A	-1.6269
9	G	A	-1.1100
10	Y	A	0.0944
11	E	A	-0.9227
12	V	A	0.2458
13	H	A	-1.5079
14	H	A	-2.1153
15	Q	A	-1.9886
16	K	A	-1.2427
17	L	A	1.6965
18	V	A	2.9734
19	F	A	2.5819
20	F	A	1.4006
21	A	A	0.0590
22	E	A	-1.8848
23	D	A	-1.6489
24	V	A	0.2429
25	G	A	-0.5599
26	S	A	-1.2911
27	N	A	-1.6559
28	K	A	-2.0050
29	G	A	0.0523
30	A	A	0.3041
31	I	A	2.0384
32	I	A	2.8113
33	G	A	2.2067
34	L	A	2.7272
35	M	A	2.2592
36	V	A	2.3135
37	G	A	0.6874
38	G	A	0.8498
39	V	A	2.6924
40	V	A	3.1849
41	I	A	2.5759
42	A	A	0.8885

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	0.3073	4.6124
4.5	0.2129	4.5964
5.0	0.0951	4.5712
5.5	-0.0166	4.5463
6.0	-0.0941	4.5336
6.5	-0.1306	4.5371
7.0	-0.1415	4.558
7.5	-0.1443	4.5955
8.0	-0.1456	4.6439
8.5	-0.1427	4.6967
9.0	-0.1291	4.7498