Project name: f1402960a1e901d

Chain sequence(s)	A: HMSVRNNEGLQLEVGQFVMHSDFGKGKVFTVAGEGNRQTAEIHFGSIGVKKLLVKVAPITVLE
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1402960a1e901d/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)

• Minimal score value: -3.0872
• Maximal score value: 1.1092
• Average score: -0.5936
• Total score value: -37.395

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	-0.3098
2	M	A	0.7874
3	S	A	0.2954
4	V	A	1.1092
5	R	A	-0.9070
6	N	A	-1.7649
7	N	A	0.0000
8	E	A	-2.9765
9	G	A	-2.1770
10	L	A	-1.7941
11	Q	A	-2.3606
12	L	A	0.0000
13	E	A	-1.0841
14	V	A	0.9484
15	G	A	0.3376
16	Q	A	-0.2482
17	F	A	0.1241
18	V	A	0.0000
19	M	A	-0.2540
20	H	A	0.0000
21	S	A	-1.1242
22	D	A	-1.8220
23	F	A	-0.7484
24	G	A	-1.0401
25	K	A	-1.6733
26	G	A	0.0000
27	K	A	-0.4040
28	V	A	0.0000
29	F	A	1.0136
30	T	A	0.3411
31	V	A	-0.1676
32	A	A	-0.7589
33	G	A	-2.0034
34	E	A	-3.0872
35	G	A	-2.9367
36	N	A	-2.9938
37	R	A	-2.9945
38	Q	A	0.0000
39	T	A	-1.3973
40	A	A	0.0000
41	E	A	-0.7476
42	I	A	0.0000
43	H	A	-0.3638
44	F	A	0.0000
45	G	A	-0.5022
46	S	A	0.2278
47	I	A	1.0302
48	G	A	0.5351
49	V	A	0.4432
50	K	A	-0.7563
51	K	A	-1.7321
52	L	A	-0.4085
53	L	A	-0.1491
54	V	A	0.0000
55	K	A	-1.3700
56	V	A	0.5872
57	A	A	0.0000
58	P	A	-0.2323
59	I	A	0.0000
60	T	A	0.0568
61	V	A	-0.2388
62	L	A	-0.2773
63	E	A	-1.4265

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	-0.4989	2.2513
4.5	-0.5664	2.1881
5.0	-0.6531	2.0938
5.5	-0.7392	1.9918
6.0	-0.8016	1.9165
6.5	-0.8228	1.8988
7.0	-0.8037	1.9461
7.5	-0.7599	2.0378
8.0	-0.7049	2.1497
8.5	-0.6448	2.2687
9.0	-0.5806	2.3894