Project name: 778

Chain sequence(s)	A: AAQPVTLEGMILAALRDKGPMTAAELADKLGKSLPAVNAALEKLEAEGKVVKTGALWELA
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 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                                          (00:02:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1960f21c9b5f2ad/tmp/folded.pdb                (00:02:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:15)

• Minimal score value: -3.7406
• Maximal score value: 1.3404
• Average score: -1.0741
• Total score value: -64.4454

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	-0.2400
2	A	A	-0.3549
3	Q	A	-0.8553
4	P	A	0.0015
5	V	A	1.3404
6	T	A	0.7524
7	L	A	0.4500
8	E	A	-0.5115
9	G	A	0.2489
10	M	A	0.3884
11	I	A	0.0000
12	L	A	-0.9148
13	A	A	-1.1322
14	A	A	-1.8998
15	L	A	0.0000
16	R	A	-3.1556
17	D	A	-3.5132
18	K	A	-3.2125
19	G	A	-2.0478
20	P	A	-1.2971
21	M	A	0.0000
22	T	A	-0.7190
23	A	A	-0.7765
24	A	A	-1.0942
25	E	A	-1.9810
26	L	A	0.0000
27	A	A	0.0000
28	D	A	-3.1591
29	K	A	-3.0086
30	L	A	-1.7216
31	G	A	-1.9515
32	K	A	-1.5883
33	S	A	-0.7378
34	L	A	-0.2201
35	P	A	-0.2134
36	A	A	-0.2511
37	V	A	0.0000
38	N	A	-1.1193
39	A	A	-1.3375
40	A	A	0.0000
41	L	A	0.0000
42	E	A	-3.5622
43	K	A	-3.7406
44	L	A	0.0000
45	E	A	-3.4355
46	A	A	-2.7008
47	E	A	-3.3741
48	G	A	-2.5297
49	K	A	-2.3678
50	V	A	0.0000
51	V	A	-1.0005
52	K	A	-1.5996
53	T	A	-0.7608
54	G	A	-0.5934
55	A	A	-0.2582
56	L	A	-0.1798
57	W	A	0.0000
58	E	A	-1.2270
59	L	A	-0.7688
60	A	A	-0.5145

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	-0.5959	2.4152
4.5	-0.6804	2.4064
5.0	-0.7913	2.3952
5.5	-0.9074	2.3836
6.0	-1.0006	2.3733
6.5	-1.0436	2.3661
7.0	-1.028	2.3624
7.5	-0.97	2.3609
8.0	-0.89	2.3604
8.5	-0.7982	2.3603
9.0	-0.6959	2.3602