Project name: PXX33

Chain sequence(s)	A: PMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPML
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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2d32abd4504ee36/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -1.417
• Maximal score value: 2.3412
• Average score: 0.2888
• Total score value: 9.531

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	P	A	-0.0788
2	M	A	0.1196
3	Q	A	-1.2112
4	P	A	-1.2913
5	Q	A	-1.4170
6	P	A	-0.8539
7	P	A	-0.1224
8	V	A	1.0043
9	H	A	-0.2391
10	P	A	-0.1411
11	M	A	0.4620
12	Q	A	-0.6561
13	P	A	0.0527
14	L	A	0.9224
15	P	A	-0.1707
16	P	A	-0.7181
17	Q	A	-1.1560
18	P	A	-0.7102
19	P	A	-0.0415
20	L	A	1.1588
21	P	A	0.7656
22	P	A	0.9233
23	M	A	2.0913
24	F	A	2.3412
25	P	A	1.0972
26	M	A	1.0907
27	Q	A	-0.2783
28	P	A	0.0524
29	L	A	1.2387
30	P	A	0.6114
31	P	A	0.8825
32	M	A	1.8426
33	L	A	1.9600

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	3.2478	6.5873
4.5	3.2488	6.5873
5.0	3.2517	6.5873
5.5	3.2592	6.5873
6.0	3.2747	6.5873
6.5	3.296	6.5873
7.0	3.3147	6.5873
7.5	3.3254	6.5873
8.0	3.3298	6.5873
8.5	3.3313	6.5873
9.0	3.3318	6.5873