Project name: 1017

Chain sequence(s)	A: GAAAEAALYQSILEKISFLPLSAAAKQAIAARATELVVNQGMSVDDAITQAIAEYCAAEA
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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/16972edc2b05f63/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)

• Minimal score value: -2.6885
• Maximal score value: 1.3812
• Average score: -0.7164
• Total score value: -42.9837

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	-0.7372
2	A	A	-0.5483
3	A	A	-0.3645
4	A	A	-0.6474
5	E	A	-1.3213
6	A	A	-0.6187
7	A	A	-0.3652
8	L	A	-0.3927
9	Y	A	-1.0255
10	Q	A	-1.5467
11	S	A	-1.3250
12	I	A	0.0000
13	L	A	-1.4241
14	E	A	-2.4302
15	K	A	-2.2558
16	I	A	0.0000
17	S	A	-0.3752
18	F	A	1.3812
19	L	A	0.8533
20	P	A	0.4368
21	L	A	0.3818
22	S	A	-0.1961
23	A	A	-0.2542
24	A	A	-0.3125
25	A	A	-0.1666
26	K	A	-0.5560
27	Q	A	-1.1312
28	A	A	-0.5336
29	I	A	0.0000
30	A	A	0.0000
31	A	A	-0.8665
32	R	A	-1.2584
33	A	A	0.0000
34	T	A	0.0000
35	E	A	-1.9833
36	L	A	0.0000
37	V	A	-1.1710
38	V	A	-0.8289
39	N	A	-1.9154
40	Q	A	-1.9504
41	G	A	-1.1465
42	M	A	-1.2873
43	S	A	-1.1377
44	V	A	-1.1794
45	D	A	-2.6885
46	D	A	-2.5921
47	A	A	0.0000
48	I	A	-1.2422
49	T	A	-1.1571
50	Q	A	-1.2181
51	A	A	0.0000
52	I	A	0.0997
53	A	A	0.0784
54	E	A	-0.5757
55	Y	A	-0.2293
56	C	A	-0.0601
57	A	A	-0.2788
58	A	A	-0.6378
59	E	A	-1.5933
60	A	A	-0.6891

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	0.2918	3.5931
4.5	0.1937	3.5628
5.0	0.0636	3.5154
5.5	-0.078	3.4647
6.0	-0.2102	3.4317
6.5	-0.3148	3.4326
7.0	-0.3845	3.4708
7.5	-0.4262	3.5383
8.0	-0.452	3.6221
8.5	-0.4682	3.7123
9.0	-0.4739	3.8039