Project name: 989

Chain sequence(s)	A: AAAALAAAIIAKLTSLGVPAATAAEIVAKAAAQGKLQELADAIAGATSGLEAVSKALKVL
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 globular. Max 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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d1414ab69f719c1/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -3.1449
• Maximal score value: 0.9031
• Average score: -0.5683
• Total score value: -34.0963

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	0.2262
2	A	A	0.1524
3	A	A	0.2974
4	A	A	0.3914
5	L	A	0.3809
6	A	A	0.3038
7	A	A	0.4036
8	A	A	0.3195
9	I	A	0.0000
10	I	A	0.3222
11	A	A	0.1705
12	K	A	-0.2814
13	L	A	0.0000
14	T	A	-0.2211
15	S	A	-0.3445
16	L	A	-0.0747
17	G	A	-0.3376
18	V	A	0.0000
19	P	A	-0.2790
20	A	A	-0.2747
21	A	A	-0.4035
22	T	A	-0.5864
23	A	A	0.0000
24	A	A	-0.9374
25	E	A	-2.1512
26	I	A	0.0000
27	V	A	0.0000
28	A	A	-1.5143
29	K	A	-2.4659
30	A	A	0.0000
31	A	A	-1.4828
32	A	A	-1.3307
33	Q	A	-1.9132
34	G	A	-1.9250
35	K	A	-2.2859
36	L	A	-1.9214
37	Q	A	-2.6794
38	E	A	-3.1449
39	L	A	0.0000
40	A	A	-1.8607
41	D	A	-2.8173
42	A	A	-1.8464
43	I	A	0.0000
44	A	A	-1.1167
45	G	A	-0.9692
46	A	A	0.0000
47	T	A	-0.2718
48	S	A	-0.0810
49	G	A	0.1057
50	L	A	0.9031
51	E	A	-0.3938
52	A	A	0.0000
53	V	A	0.4290
54	S	A	-0.1781
55	K	A	-1.0286
56	A	A	0.0000
57	L	A	0.6517
58	K	A	-0.9444
59	V	A	-0.7123
60	L	A	-0.3784

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0478	2.41
4.5	-0.0085	2.41
5.0	-0.0789	2.41
5.5	-0.1469	2.41
6.0	-0.1924	2.41
6.5	-0.2023	2.41
7.0	-0.1777	2.41
7.5	-0.1297	2.41
8.0	-0.0696	2.41
8.5	-0.0033	2.41
9.0	0.068	2.41