Project name: 7c13119f7e49336

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7c13119f7e49336/tmp/folded.pdb                (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.6156
• Maximal score value: 3.9282
• Average score: 0.1004
• Total score value: 4.2153

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	-2.2820
2	A	A	-2.1206
3	E	A	-2.5138
4	F	A	-0.8021
5	R	A	-2.6156
6	H	A	-2.6071
7	D	A	-1.7771
8	S	A	-1.0403
9	G	A	-0.6084
10	Y	A	-0.0296
11	E	A	-1.3494
12	V	A	-1.1369
13	H	A	-1.5864
14	H	A	-1.4378
15	Q	A	-0.6684
16	K	A	-0.5589
17	L	A	1.7834
18	V	A	2.0192
19	F	A	2.6878
20	F	A	2.4882
21	A	A	0.9895
22	E	A	-0.9742
23	D	A	-1.5859
24	V	A	-0.5840
25	G	A	-1.3031
26	S	A	-1.8556
27	N	A	-2.0451
28	K	A	-1.9634
29	G	A	-1.0153
30	A	A	-0.1621
31	I	A	0.8763
32	I	A	2.3542
33	G	A	1.7916
34	L	A	2.5203
35	M	A	2.1849
36	V	A	3.2694
37	G	A	1.7817
38	G	A	1.6392
39	V	A	3.5288
40	V	A	3.9282
41	I	A	3.3121
42	A	A	1.6836

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	0.5594	6.8186
4.5	0.4548	6.6506
5.0	0.3237	6.4222
5.5	0.1958	6.17
6.0	0.1031	5.9305
6.5	0.0594	5.7349
7.0	0.0494	5.7143
7.5	0.0496	5.7624
8.0	0.0516	5.8331
8.5	0.059	5.9153
9.0	0.0798	6.0084