Project name: f25cfeb13afc7f8

Chain sequence(s)	A: MNFGAFSINPAMMAAAQAALQSSWGMMGMLASQ
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                                          (00:00:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f25cfeb13afc7f8/tmp/folded.pdb                (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -0.7693
• Maximal score value: 2.1969
• Average score: 0.7448
• Total score value: 24.5793

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	M	A	0.8934
2	N	A	0.2767
3	F	A	2.0097
4	G	A	1.2488
5	A	A	1.3087
6	F	A	1.7991
7	S	A	1.4474
8	I	A	2.1969
9	N	A	0.9570
10	P	A	0.5362
11	A	A	0.4241
12	M	A	0.7867
13	M	A	0.8702
14	A	A	0.2454
15	A	A	0.1094
16	A	A	-0.0186
17	Q	A	-0.7508
18	A	A	-0.3348
19	A	A	-0.0682
20	L	A	0.3258
21	Q	A	-0.5446
22	S	A	-0.0543
23	S	A	0.5945
24	W	A	1.5011
25	G	A	0.9331
26	M	A	1.7458
27	M	A	1.9337
28	G	A	1.0857
29	M	A	1.6116
30	L	A	1.6088
31	A	A	0.7323
32	S	A	-0.0622
33	Q	A	-0.7693

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	2.1938	5.0203
4.5	2.1938	5.0203
5.0	2.1938	5.0203
5.5	2.1938	5.0203
6.0	2.1938	5.0203
6.5	2.1938	5.0203
7.0	2.1938	5.0203
7.5	2.1938	5.0203
8.0	2.1938	5.0203
8.5	2.1938	5.0203
9.0	2.1938	5.0203