Project name: 4da4806bbd33f26

Chain sequence(s)	A: GEIAKSLKEIAKSLKWIAKSLKEIAKSLKG
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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4da4806bbd33f26/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)

• Minimal score value: -2.4218
• Maximal score value: 0.4103
• Average score: -0.9107
• Total score value: -27.3222

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	-0.9970
2	E	A	-1.6475
3	I	A	0.4103
4	A	A	-0.5614
5	K	A	-2.1287
6	S	A	-0.8550
7	L	A	0.1972
8	K	A	-2.0306
9	E	A	-2.0043
10	I	A	0.2712
11	A	A	-0.6486
12	K	A	-1.7918
13	S	A	-0.3373
14	L	A	0.3484
15	K	A	-1.0760
16	W	A	0.2572
17	I	A	0.3116
18	A	A	-0.5294
19	K	A	-1.6657
20	S	A	-0.6843
21	L	A	-0.0194
22	K	A	-2.0606
23	E	A	-2.4218
24	I	A	-0.1693
25	A	A	-1.0525
26	K	A	-2.3804
27	S	A	-1.0369
28	L	A	-0.1192
29	K	A	-1.7814
30	G	A	-1.1190

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	-1.764	1.1113
4.5	-1.8734	0.9187
5.0	-1.9955	0.6846
5.5	-2.0715	0.6771
6.0	-2.0224	0.8888
6.5	-1.7917	1.2567
7.0	-1.4002	1.7526
7.5	-0.9174	2.3163
8.0	-0.3973	2.9064
8.5	0.1343	3.5039
9.0	0.6648	4.0985