Project name: a03f7f2a866e996

Chain sequence(s)	A: HMGSTALTVKEREVLNLLSQSMSNKEISRVMHVGEETIKWHVKNLFLKLNASSRKHVVLRARILGFLPQV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a03f7f2a866e996/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:22)

• Minimal score value: -3.6225
• Maximal score value: 2.0424
• Average score: -0.7406
• Total score value: -51.8434

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	-0.6506
2	M	A	0.2870
3	G	A	-0.4387
4	S	A	-0.4212
5	T	A	-0.0674
6	A	A	0.0804
7	L	A	0.0000
8	T	A	0.0412
9	V	A	0.5657
10	K	A	-1.0966
11	E	A	0.0000
12	R	A	-1.4755
13	E	A	-1.8755
14	V	A	0.0000
15	L	A	0.0000
16	N	A	-1.9642
17	L	A	0.0000
18	L	A	0.0000
19	S	A	-1.4617
20	Q	A	-1.4802
21	S	A	-1.2838
22	M	A	-0.8355
23	S	A	-1.4479
24	N	A	-2.4336
25	K	A	-3.2053
26	E	A	-2.1462
27	I	A	0.0000
28	S	A	0.0000
29	R	A	-2.4538
30	V	A	-0.4669
31	M	A	-1.0258
32	H	A	-1.3021
33	V	A	-1.1269
34	G	A	-2.3301
35	E	A	-3.6225
36	E	A	-3.0700
37	T	A	-1.6511
38	I	A	0.0000
39	K	A	-2.9173
40	W	A	-0.9026
41	H	A	0.0000
42	V	A	0.0000
43	K	A	-1.6189
44	N	A	-0.8039
45	L	A	0.0000
46	F	A	-0.7288
47	L	A	-0.1220
48	K	A	-0.7739
49	L	A	0.0000
50	N	A	-1.3737
51	A	A	-1.3554
52	S	A	-1.0860
53	S	A	-1.3582
54	R	A	-2.0383
55	K	A	-2.3934
56	H	A	-1.9179
57	V	A	0.0000
58	V	A	0.0000
59	L	A	0.0484
60	R	A	-0.2287
61	A	A	0.0000
62	R	A	0.7077
63	I	A	2.0424
64	L	A	1.8103
65	G	A	0.5194
66	F	A	0.3071
67	L	A	0.0000
68	P	A	-0.1988
69	Q	A	-0.1759
70	V	A	1.0738

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	-1.2366	3.0502
4.5	-1.274	3.0502
5.0	-1.3128	3.0502
5.5	-1.3353	3.0502
6.0	-1.3237	3.0502
6.5	-1.2679	3.0502
7.0	-1.1757	3.0502
7.5	-1.0659	3.0502
8.0	-0.951	3.0502
8.5	-0.8353	3.0502
9.0	-0.7204	3.0502