Project name: 846

Chain sequence(s)	A: AVALYQQALEGVVFSPADLAALIAALKALGVAAVAEATGLSEAAVAADLAAMEAYLASLG
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7fb452b672619a3/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -2.0844
• Maximal score value: 1.7501
• Average score: -0.3026
• Total score value: -18.1573

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	A	A	0.3260
2	V	A	0.5592
3	A	A	0.2583
4	L	A	0.2084
5	Y	A	0.0000
6	Q	A	-0.7826
7	Q	A	-0.6723
8	A	A	0.1495
9	L	A	-0.3500
10	E	A	-1.5780
11	G	A	-0.4294
12	V	A	1.0778
13	V	A	1.7501
14	F	A	0.6667
15	S	A	-0.1779
16	P	A	-0.2233
17	A	A	-0.8385
18	D	A	-1.4446
19	L	A	0.0000
20	A	A	-0.6436
21	A	A	-0.6649
22	L	A	0.0000
23	I	A	0.0000
24	A	A	-0.6328
25	A	A	-0.0685
26	L	A	0.0000
27	K	A	-1.1902
28	A	A	-0.2526
29	L	A	0.4943
30	G	A	-0.2111
31	V	A	-0.5374
32	A	A	-0.7609
33	A	A	-0.6607
34	V	A	0.0000
35	A	A	0.0000
36	E	A	-2.0844
37	A	A	-0.8113
38	T	A	-0.5940
39	G	A	-1.0873
40	L	A	-0.6518
41	S	A	-1.1772
42	E	A	-2.0522
43	A	A	-0.8229
44	A	A	-0.5929
45	V	A	0.0000
46	A	A	-0.7198
47	A	A	-0.6339
48	D	A	-0.9179
49	L	A	0.0000
50	A	A	-0.3881
51	A	A	-0.2495
52	M	A	-0.3070
53	E	A	-0.9565
54	A	A	-0.0399
55	Y	A	0.6412
56	L	A	0.3815
57	A	A	0.1790
58	S	A	0.3465
59	L	A	0.9190
60	G	A	0.0911

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	0.6768	2.3466
4.5	0.5904	2.2284
5.0	0.4764	2.1016
5.5	0.3502	1.9718
6.0	0.2301	1.8411
6.5	0.1336	1.7105
7.0	0.0705	1.6171
7.5	0.0364	1.5697
8.0	0.0205	1.5696
8.5	0.0166	1.5695
9.0	0.0238	1.7156