Project name: 40l

Chain sequence(s)	A: GALTAEEAALVASAFFKPREEEAAIDAPMMAALQKAAAVLPEGSVDKVLEMKAQGASQAEIAAYLQEVSK
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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10d82fd6ad77018/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -4.4624
• Maximal score value: 0.8454
• Average score: -1.0803
• Total score value: -75.6183

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	-0.7719
2	A	A	-1.1623
3	L	A	0.0000
4	T	A	-1.2672
5	A	A	-1.1774
6	E	A	-1.9178
7	E	A	-1.0494
8	A	A	0.0000
9	A	A	-0.9482
10	L	A	-0.0646
11	V	A	0.0000
12	A	A	0.0000
13	S	A	-0.1628
14	A	A	-0.2579
15	F	A	-0.2259
16	F	A	-0.6013
17	K	A	-2.0454
18	P	A	-2.4133
19	R	A	-3.7905
20	E	A	-4.4624
21	E	A	-4.0420
22	E	A	-3.3210
23	A	A	-1.9296
24	A	A	-0.3703
25	I	A	0.8454
26	D	A	-0.7697
27	A	A	-0.2043
28	P	A	-0.4645
29	M	A	0.0435
30	M	A	0.4918
31	A	A	-0.0803
32	A	A	0.0000
33	L	A	0.0496
34	Q	A	-0.8622
35	K	A	-0.5965
36	A	A	0.0000
37	A	A	-0.1770
38	A	A	-0.1048
39	V	A	-0.2293
40	L	A	-0.2957
41	P	A	-0.7849
42	E	A	-2.0188
43	G	A	-1.5519
44	S	A	0.0000
45	V	A	0.0752
46	D	A	-2.1158
47	K	A	-2.2066
48	V	A	0.0000
49	L	A	-0.9550
50	E	A	-2.5006
51	M	A	-2.3311
52	K	A	-2.2934
53	A	A	-1.5852
54	Q	A	-1.9854
55	G	A	-1.8834
56	A	A	-1.7728
57	S	A	-1.6195
58	Q	A	-1.7016
59	A	A	-1.3682
60	E	A	-2.2589
61	I	A	0.0000
62	A	A	-1.3894
63	A	A	-1.1578
64	Y	A	-1.0872
65	L	A	0.0000
66	Q	A	-1.6673
67	E	A	-2.1408
68	V	A	-0.8151
69	S	A	0.0000
70	K	A	-2.1676

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	-0.1258	3.4633
4.5	-0.2765	3.2412
5.0	-0.4602	2.9953
5.5	-0.6429	2.7401
6.0	-0.7904	2.4853
6.5	-0.8766	2.2396
7.0	-0.8998	2.0099
7.5	-0.8818	1.7988
8.0	-0.843	1.6808
8.5	-0.7918	1.6197
9.0	-0.73	1.5899