Project name: e89a158b3763247

Chain sequence(s)	A: DYKDDDDKACTGSTQHQCGGGGGSGPQGIWGQGGGGSKPVEAAAKFVAPFP
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:13)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e89a158b3763247/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -4.7905
• Maximal score value: 2.4521
• Average score: -0.9411
• Total score value: -47.9949

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	D	A	-1.8129
2	Y	A	-1.0961
3	K	A	-3.1564
4	D	A	-4.1350
5	D	A	-4.6151
6	D	A	-4.7905
7	D	A	-4.1596
8	K	A	-3.1335
9	A	A	-1.2646
10	C	A	-0.1687
11	T	A	-0.2429
12	G	A	-0.5880
13	S	A	-0.7999
14	T	A	-1.3176
15	Q	A	-2.1129
16	H	A	-2.0687
17	Q	A	-1.9404
18	C	A	-0.7469
19	G	A	-1.0620
20	G	A	-0.9799
21	G	A	-1.0568
22	G	A	-1.1955
23	G	A	-1.0834
24	S	A	-0.9670
25	G	A	-1.2562
26	P	A	-1.0041
27	Q	A	-1.1354
28	G	A	0.0632
29	I	A	1.8226
30	W	A	1.2874
31	G	A	-0.2012
32	Q	A	-1.2735
33	G	A	-1.3627
34	G	A	-1.3876
35	G	A	-1.3941
36	G	A	-1.3965
37	S	A	-1.2265
38	K	A	-1.8435
39	P	A	-0.8309
40	V	A	0.2948
41	E	A	-1.2010
42	A	A	-0.5329
43	A	A	-0.4402
44	A	A	-0.1715
45	K	A	-0.1947
46	F	A	1.9732
47	V	A	2.4521
48	A	A	1.5851
49	P	A	1.3134
50	F	A	1.9412
51	P	A	0.6189

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	0.3343	6.2103
4.5	0.231	6.2103
5.0	0.1152	6.2103
5.5	0.0089	6.2103
6.0	-0.0695	6.2103
6.5	-0.1146	6.2103
7.0	-0.1359	6.2103
7.5	-0.1453	6.2103
8.0	-0.1466	6.2103
8.5	-0.1351	6.2103
9.0	-0.1013	6.2103