Project name: 708

Chain sequence(s)	A: AAAALGAEIRAARKAAGLSQAQLAALVGISEPYLSEIERGLRTPSIDLVCKLNRAIAAHA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ebaeb7d453f6d5c/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)

• Minimal score value: -2.5803
• Maximal score value: 1.0622
• Average score: -0.7631
• Total score value: -45.7878

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	0.1982
2	A	A	-0.2644
3	A	A	-0.5095
4	A	A	-0.4922
5	L	A	-0.4513
6	G	A	0.0000
7	A	A	-1.3678
8	E	A	-2.0197
9	I	A	0.0000
10	R	A	-2.0622
11	A	A	-1.4504
12	A	A	-1.3106
13	R	A	0.0000
14	K	A	-2.2317
15	A	A	-0.9895
16	A	A	-0.8166
17	G	A	-1.1578
18	L	A	-1.2143
19	S	A	-1.4522
20	Q	A	-1.6765
21	A	A	-1.1588
22	Q	A	-1.3074
23	L	A	0.0000
24	A	A	0.0000
25	A	A	-0.1799
26	L	A	0.4250
27	V	A	0.0000
28	G	A	-0.3480
29	I	A	0.0584
30	S	A	-0.8203
31	E	A	-1.7693
32	P	A	-0.9076
33	Y	A	-0.5792
34	L	A	0.0000
35	S	A	-1.3031
36	E	A	-1.1531
37	I	A	0.0000
38	E	A	0.0000
39	R	A	-1.8345
40	G	A	-0.7149
41	L	A	0.0977
42	R	A	-1.1621
43	T	A	-0.4188
44	P	A	-0.0021
45	S	A	0.0507
46	I	A	1.0622
47	D	A	-1.1186
48	L	A	0.0000
49	V	A	-0.4225
50	C	A	-1.2082
51	K	A	-2.0506
52	L	A	0.0000
53	N	A	-2.4429
54	R	A	-2.5803
55	A	A	-1.1966
56	I	A	-1.0236
57	A	A	-1.0041
58	A	A	-0.7312
59	H	A	-0.6439
60	A	A	-0.1317

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	-0.5617	2.36
4.5	-0.6083	2.1669
5.0	-0.6676	1.9632
5.5	-0.7281	1.7601
6.0	-0.7775	1.5659
6.5	-0.8064	1.4041
7.0	-0.8113	1.4041
7.5	-0.7967	1.4041
8.0	-0.77	1.4041
8.5	-0.7352	1.4041
9.0	-0.6934	1.4041