Project name: fa867eab90b54d4

Chain sequence(s)	A: SAVKALFDYKAQREDELTFTKSAIIQNVEKQDGGWWRGDYGGKKQLWFPSNYVEE; P: QPPVPPQRPM
Selected Chain(s)	A,P
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 all 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 partially or entirely disordered. Average 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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa867eab90b54d4/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)

• Minimal score value: -3.2619
• Maximal score value: 1.1765
• Average score: -1.2058
• Total score value: -78.3744

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
5	S	A	-1.4237
6	A	A	-1.1947
7	V	A	0.0000
8	K	A	-1.3869
9	A	A	0.0000
10	L	A	-1.0172
11	F	A	-1.6201
12	D	A	-2.6985
13	Y	A	0.0000
14	K	A	-2.5555
15	A	A	-2.1756
16	Q	A	-2.6646
17	R	A	-2.9723
18	E	A	-2.7901
19	D	A	-2.0937
20	E	A	0.0000
21	L	A	0.0000
22	T	A	-1.2565
23	F	A	0.0000
24	T	A	-1.7669
25	K	A	-2.1673
26	S	A	-1.1310
27	A	A	0.0000
28	I	A	0.3290
29	I	A	0.0000
30	Q	A	-1.4263
31	N	A	-2.2481
32	V	A	-2.1944
33	E	A	-3.0742
34	K	A	-3.2619
35	Q	A	-3.2516
36	D	A	-2.8690
37	G	A	-1.9974
38	G	A	-1.5197
39	W	A	0.0000
40	W	A	-1.7917
41	R	A	-2.0432
42	G	A	0.0000
43	D	A	-1.7620
44	Y	A	-0.7922
45	G	A	-0.8920
46	G	A	-1.3648
47	K	A	-1.8706
48	K	A	-2.6140
49	Q	A	-1.9493
50	L	A	-1.2044
51	W	A	-0.8901
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-1.1729
55	N	A	-0.5785
56	Y	A	0.0000
57	V	A	0.0000
58	E	A	-2.3717
59	E	A	-2.5432
1	Q	P	-1.0675
2	P	P	-0.6337
3	P	P	0.2983
4	V	P	1.1765
5	P	P	0.1666
6	P	P	-0.5511
7	Q	P	-1.1119
8	R	P	-0.9561
9	P	P	-0.1705
10	M	P	0.7438

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	-0.9379	2.1465
4.5	-1.0214	2.1465
5.0	-1.1198	2.1465
5.5	-1.2119	2.1465
6.0	-1.2759	2.1465
6.5	-1.2971	2.1465
7.0	-1.2746	2.1465
7.5	-1.222	2.1465
8.0	-1.1524	2.1465
8.5	-1.0705	2.1465
9.0	-0.9774	2.1465