Project name: c2352c740c4da07

Chain sequence(s)	A: HMKVESGLRQVVVPDVGGLGIGEATRVLQGVQFRVEVVGEGSRIIGQVPAPLAEVDEGTMVYIYTDV
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2352c740c4da07/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:29)

• Minimal score value: -2.6267
• Maximal score value: 1.4462
• Average score: -0.5201
• Total score value: -34.8462

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	H	A	-0.6981
2	M	A	0.0133
3	K	A	-1.1462
4	V	A	0.1431
5	E	A	-1.5909
6	S	A	-0.9383
7	G	A	-0.7638
8	L	A	-0.5704
9	R	A	-2.1683
10	Q	A	-1.7109
11	V	A	0.0000
12	V	A	0.8570
13	V	A	0.0000
14	P	A	-0.2274
15	D	A	-1.3873
16	V	A	0.0000
17	G	A	-0.6613
18	G	A	-0.7951
19	L	A	-0.5678
20	G	A	-0.8501
21	I	A	-0.5908
22	G	A	-1.2568
23	E	A	-2.3065
24	A	A	0.0000
25	T	A	-1.6411
26	R	A	-2.5432
27	V	A	-1.2064
28	L	A	0.0000
29	Q	A	-2.6267
30	G	A	-1.5337
31	V	A	-0.7554
32	Q	A	-2.1206
33	F	A	0.0000
34	R	A	-2.3798
35	V	A	-1.2177
36	E	A	-0.3803
37	V	A	0.8052
38	V	A	0.6368
39	G	A	-0.6986
40	E	A	-1.6496
41	G	A	-0.6909
42	S	A	-1.0057
43	R	A	-1.6862
44	I	A	0.0000
45	I	A	1.4462
46	G	A	0.7599
47	Q	A	0.8843
48	V	A	1.4316
49	P	A	0.8589
50	A	A	0.4892
51	P	A	0.1060
52	L	A	1.1572
53	A	A	0.2231
54	E	A	-1.2002
55	V	A	-0.8323
56	D	A	-1.4098
57	E	A	-1.3157
58	G	A	-1.3159
59	T	A	-0.7077
60	M	A	-0.4839
61	V	A	0.0000
62	Y	A	1.0447
63	I	A	0.0000
64	Y	A	1.1492
65	T	A	0.0000
66	D	A	-0.1085
67	V	A	0.8880

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.4015	2.7135
4.5	-0.4912	2.5691
5.0	-0.606	2.3875
5.5	-0.7285	2.1885
6.0	-0.8408	1.991
6.5	-0.9279	1.902
7.0	-0.9837	1.8597
7.5	-1.0146	1.8189
8.0	-1.0307	1.7921
8.5	-1.0365	1.7913
9.0	-1.0323	1.7907