Project name: 4128ed5f9ab42c6

Chain sequence(s)	A: SSALAAPVNTTTEDETAQIPAEAVIGYLDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLDKR
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 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                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4128ed5f9ab42c6/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -3.5705
• Maximal score value: 3.2286
• Average score: -0.148
• Total score value: -10.5099

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	S	A	-0.1192
2	S	A	0.1378
3	A	A	0.7590
4	L	A	1.5639
5	A	A	1.2319
6	A	A	0.7466
7	P	A	0.4817
8	V	A	1.0222
9	N	A	-0.5385
10	T	A	-0.5233
11	T	A	-1.5254
12	T	A	-2.2420
13	E	A	-3.2616
14	D	A	-3.5705
15	E	A	-3.4251
16	T	A	-1.8501
17	A	A	-0.7591
18	Q	A	-0.5309
19	I	A	1.2600
20	P	A	0.1066
21	A	A	0.0315
22	E	A	-0.8839
23	A	A	0.4849
24	V	A	1.8045
25	I	A	2.1832
26	G	A	1.7858
27	Y	A	2.0532
28	L	A	1.1446
29	D	A	-1.2579
30	L	A	-0.9182
31	E	A	-2.4083
32	G	A	-1.6885
33	D	A	-1.6968
34	F	A	0.6640
35	D	A	0.3645
36	V	A	0.9690
37	A	A	1.7328
38	V	A	2.6502
39	L	A	2.5074
40	P	A	1.5546
41	F	A	0.7546
42	S	A	-1.1565
43	N	A	-2.0980
44	S	A	-1.4332
45	T	A	-1.4800
46	N	A	-2.4035
47	N	A	-1.9388
48	G	A	-0.0459
49	L	A	2.5544
50	L	A	2.9627
51	F	A	3.2286
52	I	A	2.1697
53	N	A	0.7832
54	T	A	1.2223
55	T	A	1.2951
56	I	A	2.2481
57	A	A	1.0190
58	S	A	0.3916
59	I	A	0.7129
60	A	A	-0.4805
61	A	A	-1.1335
62	K	A	-2.4476
63	E	A	-2.5765
64	E	A	-2.5874
65	G	A	-1.4793
66	V	A	-0.1484
67	S	A	-0.3793
68	L	A	-0.3606
69	D	A	-2.1381
70	K	A	-2.8029
71	R	A	-2.8027

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	1.2173	6.0041
4.5	1.101	6.0041
5.0	0.9435	6.0041
5.5	0.7678	6.0041
6.0	0.5998	6.0041
6.5	0.4618	6.0041
7.0	0.3655	6.0041
7.5	0.3051	6.0041
8.0	0.2669	6.0041
8.5	0.2435	6.0041
9.0	0.2353	6.0041