Project name: 1055

Chain sequence(s)	A: GLSAAEAAVLAALQAHGPATAEQLVQLTGLSRMEVLEALVGLQEKGLVTALDDTTWAVTP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66ffecff50edeb1/tmp/folded.pdb                (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -2.6429
• Maximal score value: 0.4413
• Average score: -0.6313
• Total score value: -37.8805

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	G	A	-0.2408
2	L	A	0.0972
3	S	A	-0.0245
4	A	A	-0.0518
5	A	A	-0.3797
6	E	A	-0.1038
7	A	A	0.1467
8	A	A	0.1105
9	V	A	0.0000
10	L	A	0.2225
11	A	A	-0.2324
12	A	A	0.0000
13	L	A	0.0000
14	Q	A	-1.2973
15	A	A	-1.0156
16	H	A	-1.4072
17	G	A	-0.8975
18	P	A	-0.4240
19	A	A	0.0000
20	T	A	-1.3269
21	A	A	-1.3270
22	E	A	-2.6429
23	Q	A	-2.3345
24	L	A	0.0000
25	V	A	-1.4699
26	Q	A	-1.7434
27	L	A	-0.3961
28	T	A	-0.1288
29	G	A	-0.8083
30	L	A	-0.3816
31	S	A	-1.2102
32	R	A	-1.9355
33	M	A	-0.3671
34	E	A	-1.3747
35	V	A	0.0000
36	L	A	-0.2703
37	E	A	-1.2747
38	A	A	0.0000
39	L	A	0.0000
40	V	A	0.4150
41	G	A	-0.6878
42	L	A	0.0000
43	Q	A	-1.2879
44	E	A	-2.2907
45	K	A	-2.1138
46	G	A	-1.3037
47	L	A	-0.4265
48	V	A	0.0000
49	T	A	0.0393
50	A	A	-0.1884
51	L	A	0.3608
52	D	A	-1.8945
53	D	A	-2.3423
54	T	A	-1.3995
55	T	A	-0.8680
56	W	A	-0.0178
57	A	A	0.0000
58	V	A	0.4413
59	T	A	0.2174
60	P	A	-0.0438

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	0.0171	2.2497
4.5	-0.0702	2.0172
5.0	-0.1786	2.0172
5.5	-0.2959	2.0172
6.0	-0.4099	2.0172
6.5	-0.508	2.0172
7.0	-0.581	2.0172
7.5	-0.6294	2.0172
8.0	-0.6588	2.0172
8.5	-0.6737	2.0172
9.0	-0.6773	2.0172