Project name: 3aa8be152368a31

Chain sequence(s)	A: ACTGSTQHQCGEAAAKPQGIWGKPVEAAAKGPQGGHKGSGFVAPFP
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 partially or entirely disordered. Average 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                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3aa8be152368a31/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)

• Minimal score value: -2.9903
• Maximal score value: 2.7216
• Average score: -0.9196
• Total score value: -42.3036

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	0.1416
2	C	A	-0.2503
3	T	A	-0.4572
4	G	A	-0.9065
5	S	A	-1.1319
6	T	A	-1.4311
7	Q	A	-2.3713
8	H	A	-2.7319
9	Q	A	-2.6515
10	C	A	-1.7386
11	G	A	-2.2268
12	E	A	-2.9903
13	A	A	-1.9603
14	A	A	-1.3272
15	A	A	-1.4089
16	K	A	-2.0107
17	P	A	-1.4132
18	Q	A	-1.4820
19	G	A	-0.1406
20	I	A	1.8313
21	W	A	1.0546
22	G	A	-0.4924
23	K	A	-1.6578
24	P	A	-1.2230
25	V	A	-0.3933
26	E	A	-1.8943
27	A	A	-1.3279
28	A	A	-1.0066
29	A	A	-1.0324
30	K	A	-2.2168
31	G	A	-1.7181
32	P	A	-1.6134
33	Q	A	-2.1593
34	G	A	-1.8764
35	G	A	-2.0846
36	H	A	-2.5526
37	K	A	-2.7223
38	G	A	-1.6552
39	S	A	-0.6208
40	G	A	0.6539
41	F	A	2.4349
42	V	A	2.7216
43	A	A	1.7544
44	P	A	1.3871
45	F	A	1.9035
46	P	A	0.6910

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	0.208	6.276
4.5	0.1711	6.276
5.0	0.1327	6.276
5.5	0.1189	6.276
6.0	0.1495	6.276
6.5	0.2211	6.276
7.0	0.3165	6.276
7.5	0.4216	6.276
8.0	0.5299	6.276
8.5	0.6383	6.276
9.0	0.7439	6.276