Project name: 2425cc57620f80

Chain sequence(s)	A: GLSDGEQQVLVWIVNVWGKEADAGHGQEL
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2425cc57620f80/tmp/folded.pdb                 (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:32)

• Minimal score value: -3.4827
• Maximal score value: 2.8957
• Average score: -0.7846
• Total score value: -22.7533

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	G	A	-0.2045
2	L	A	0.1632
3	S	A	-1.3563
4	D	A	-2.5867
5	G	A	-1.8502
6	E	A	-1.5335
7	Q	A	-1.5029
8	Q	A	-0.9620
9	V	A	1.2486
10	L	A	1.9146
11	V	A	2.2390
12	W	A	2.6917
13	I	A	2.8957
14	V	A	2.8378
15	N	A	0.9268
16	V	A	0.4384
17	W	A	0.4940
18	G	A	-1.0436
19	K	A	-2.8602
20	E	A	-2.8943
21	A	A	-2.5889
22	D	A	-3.4827
23	A	A	-2.9566
24	G	A	-2.9051
25	H	A	-3.0610
26	G	A	-2.1293
27	Q	A	-2.4196
28	E	A	-2.1808
29	L	A	-0.0849

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	0.6923	5.5588
4.5	0.5534	5.5425
5.0	0.371	5.5179
5.5	0.1728	5.4891
6.0	-0.0103	5.4606
6.5	-0.1564	5.437
7.0	-0.2566	5.422
7.5	-0.3167	5.4149
8.0	-0.3498	5.4122
8.5	-0.3617	5.4113
9.0	-0.3499	5.4111