Project name: 63ae1577c540043

Chain sequence(s)	A: HMALGAPEVGARIEVYWTGMRAWYPGRVLPLQEEDEEGSMRVAYDDGEELLHPLTERWRAEGASD
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63ae1577c540043/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)

• Minimal score value: -3.7135
• Maximal score value: 1.6455
• Average score: -1.0935
• Total score value: -71.0781

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	H	A	-0.2762
2	M	A	0.9814
3	A	A	0.9445
4	L	A	1.6455
5	G	A	0.3928
6	A	A	0.0384
7	P	A	0.0000
8	E	A	-1.3439
9	V	A	0.5476
10	G	A	-0.3681
11	A	A	-1.3158
12	R	A	-2.6522
13	I	A	0.0000
14	E	A	-1.4885
15	V	A	0.0000
16	Y	A	0.0000
17	W	A	-0.4134
18	T	A	-0.8096
19	G	A	-0.4839
20	M	A	0.0701
21	R	A	-1.3441
22	A	A	-0.3622
23	W	A	-0.2464
24	Y	A	-0.2986
25	P	A	-1.5355
26	G	A	0.0000
27	R	A	-2.2047
28	V	A	0.0000
29	L	A	-0.0617
30	P	A	-0.1478
31	L	A	-0.9566
32	Q	A	-2.8932
33	E	A	-3.6985
34	E	A	-3.7135
35	D	A	-3.1491
36	E	A	-3.6039
37	E	A	-3.3094
38	G	A	-1.5669
39	S	A	0.0000
40	M	A	0.0000
41	R	A	-0.2625
42	V	A	0.0000
43	A	A	-2.0791
44	Y	A	0.0000
45	D	A	-3.3682
46	D	A	-3.4294
47	G	A	-2.8370
48	E	A	-3.0078
49	E	A	-2.2867
50	L	A	-0.2810
51	L	A	0.2611
52	H	A	-0.4759
53	P	A	-0.9191
54	L	A	-0.3374
55	T	A	-0.4752
56	E	A	-1.3439
57	R	A	-1.9086
58	W	A	-1.1701
59	R	A	-1.9026
60	A	A	-2.0684
61	E	A	-2.6853
62	G	A	-1.8928
63	A	A	-1.5941
64	S	A	-1.4522
65	D	A	-1.9385

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	-0.4226	2.5052
4.5	-0.5519	2.5071
5.0	-0.7269	2.5126
5.5	-0.9235	2.5265
6.0	-1.1156	2.5524
6.5	-1.2799	2.5843
7.0	-1.4016	2.6091
7.5	-1.4835	2.6218
8.0	-1.5396	2.6268
8.5	-1.5792	2.6285
9.0	-1.6044	2.6291