Project name: f914b713ba5ee2e

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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:10)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f914b713ba5ee2e/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)

• Minimal score value: -3.6401
• Maximal score value: 1.1699
• Average score: -1.3027
• Total score value: -84.6775

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	-1.6279
6	A	A	-1.5233
7	V	A	0.0000
8	K	A	-2.2094
9	A	A	0.0000
10	L	A	-1.3687
11	F	A	-1.8040
12	D	A	-2.7488
13	Y	A	0.0000
14	K	A	-2.6149
15	A	A	-2.3405
16	Q	A	-2.8886
17	R	A	-3.6401
18	E	A	-3.1294
19	D	A	-2.3220
20	E	A	0.0000
21	L	A	0.0000
22	T	A	-1.2318
23	F	A	0.0000
24	T	A	-1.8619
25	K	A	-2.3377
26	S	A	-1.4300
27	A	A	0.0000
28	I	A	-0.0069
29	I	A	0.0000
30	Q	A	-1.7964
31	N	A	-2.6345
32	V	A	-2.3723
33	E	A	-3.1362
34	K	A	-3.3580
35	Q	A	-2.6883
36	D	A	-2.5899
37	G	A	-1.8800
38	G	A	-1.4605
39	W	A	0.0000
40	W	A	-1.7193
41	R	A	-2.0171
42	G	A	0.0000
43	D	A	-1.8634
44	Y	A	-0.8429
45	G	A	-0.8809
46	G	A	-1.3496
47	K	A	-1.8345
48	K	A	-2.6339
49	Q	A	-1.9477
50	L	A	-1.1715
51	W	A	-0.9721
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-1.2308
55	N	A	-0.6838
56	Y	A	0.0000
57	V	A	0.0000
58	E	A	-3.0358
59	E	A	-2.9297
1	Q	P	-1.0766
2	P	P	-0.6617
3	P	P	0.2761
4	V	P	1.1699
5	P	P	0.1379
6	P	P	-0.5856
7	Q	P	-1.1703
8	R	P	-1.1439
9	P	P	-0.2260
10	M	P	0.7177

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	-1.1406	2.1794
4.5	-1.226	2.1794
5.0	-1.3289	2.1794
5.5	-1.4266	2.1794
6.0	-1.493	2.1794
6.5	-1.5097	2.1794
7.0	-1.4769	2.1794
7.5	-1.4108	2.1794
8.0	-1.3267	2.1794
8.5	-1.2305	2.1794
9.0	-1.1229	2.1794