Project name: e1feb7efb8e8d86

Chain sequence(s)	A: GEIAKSPKEIAKSPKWIAKSPKEIAKSPKG
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e1feb7efb8e8d86/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)

• Minimal score value: -2.9964
• Maximal score value: 0.3834
• Average score: -1.4817
• Total score value: -44.452

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	-1.0056
2	E	A	-1.2844
3	I	A	0.3623
4	A	A	-0.7222
5	K	A	-1.6052
6	S	A	-1.2821
7	P	A	-1.6533
8	K	A	-2.5324
9	E	A	-1.7325
10	I	A	-0.5827
11	A	A	-1.3585
12	K	A	-2.4013
13	S	A	-0.9629
14	P	A	-0.9621
15	K	A	-1.4723
16	W	A	0.3834
17	I	A	0.0451
18	A	A	-0.7424
19	K	A	-1.9185
20	S	A	-1.3911
21	P	A	-1.5649
22	K	A	-2.9964
23	E	A	-2.9847
24	I	A	-1.3738
25	A	A	-1.8730
26	K	A	-2.9147
27	S	A	-2.2097
28	P	A	-1.9116
29	K	A	-2.2193
30	G	A	-1.5852

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	-1.264	2.2036
4.5	-1.316	2.2119
5.0	-1.3719	2.2368
5.5	-1.3833	2.3053
6.0	-1.2901	2.4607
6.5	-1.0618	2.7272
7.0	-0.7221	3.0783
7.5	-0.3181	3.4707
8.0	0.1134	3.8783
8.5	0.5531	4.2897
9.0	0.9898	4.6986