Project name: 26aa235c226839c

Chain sequence(s)	A: HMGKMILSWEPVDGANHYRIDEKVGGTWTERARIQETGLPSYWYQTRWLQDMTAYEWRVVAVTE
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/26aa235c226839c/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)

• Minimal score value: -2.3906
• Maximal score value: 1.7969
• Average score: -0.5954
• Total score value: -38.1032

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	-1.3804
2	M	A	-0.6253
3	G	A	-0.9002
4	K	A	-1.1704
5	M	A	0.3577
6	I	A	1.7969
7	L	A	1.2969
8	S	A	0.6210
9	W	A	-0.3535
10	E	A	-1.5394
11	P	A	-0.9036
12	V	A	-0.2981
13	D	A	-1.7978
14	G	A	-1.3994
15	A	A	0.0000
16	N	A	-1.4941
17	H	A	-1.4506
18	Y	A	0.0000
19	R	A	-1.4041
20	I	A	0.0000
21	D	A	0.0000
22	E	A	0.0000
23	K	A	-1.1281
24	V	A	-0.2706
25	G	A	-0.6546
26	G	A	-0.7667
27	T	A	-0.3950
28	W	A	-0.5176
29	T	A	-0.6670
30	E	A	-2.0597
31	R	A	-2.0749
32	A	A	-1.7158
33	R	A	-2.3906
34	I	A	-1.1943
35	Q	A	-1.9267
36	E	A	-1.3291
37	T	A	-0.4938
38	G	A	-0.2585
39	L	A	0.6286
40	P	A	-0.2480
41	S	A	-0.3453
42	Y	A	0.0000
43	W	A	1.4120
44	Y	A	0.8244
45	Q	A	0.1607
46	T	A	0.0000
47	R	A	-0.8642
48	W	A	-0.1422
49	L	A	0.0000
50	Q	A	-1.3249
51	D	A	-1.4533
52	M	A	0.0133
53	T	A	-0.2354
54	A	A	-0.5613
55	Y	A	-0.8768
56	E	A	-1.8700
57	W	A	-1.0320
58	R	A	-0.8584
59	V	A	0.2435
60	V	A	0.4529
61	A	A	-0.0824
62	V	A	-0.4282
63	T	A	-1.0791
64	E	A	-1.9497

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	-0.1899	3.6027
4.5	-0.2849	3.5592
5.0	-0.3956	3.5033
5.5	-0.505	3.4442
6.0	-0.5961	3.3911
6.5	-0.656	3.3528
7.0	-0.6853	3.3325
7.5	-0.6955	3.3242
8.0	-0.6943	3.3213
8.5	-0.6827	3.3204
9.0	-0.6619	3.32