Project name: b4f1af7971d925c

Chain sequence(s)	A: HMGGEDDSLVRQAQEIVLRDRRPTISYLQRTMGIGYNKAATLIEELERRGVVGPQIGSGKREILM
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b4f1af7971d925c/tmp/folded.pdb                (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:31)

• Minimal score value: -3.2506
• Maximal score value: 1.7675
• Average score: -1.0923
• Total score value: -70.9965

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	-1.1295
2	M	A	-1.0538
3	G	A	-1.6104
4	G	A	-1.9475
5	E	A	-2.5133
6	D	A	-2.3281
7	D	A	-2.3196
8	S	A	-2.0096
9	L	A	-1.6000
10	V	A	0.0000
11	R	A	-2.6804
12	Q	A	-1.9609
13	A	A	0.0000
14	Q	A	-1.8052
15	E	A	-2.3821
16	I	A	0.0000
17	V	A	0.0000
18	L	A	-1.3623
19	R	A	-2.8229
20	D	A	-2.4681
21	R	A	-3.2506
22	R	A	-2.7190
23	P	A	0.0000
24	T	A	-0.8081
25	I	A	-0.2462
26	S	A	-0.2360
27	Y	A	-0.6672
28	L	A	0.0000
29	Q	A	-0.9763
30	R	A	-1.8129
31	T	A	-0.9407
32	M	A	-0.7492
33	G	A	-0.9283
34	I	A	-0.5329
35	G	A	-0.5522
36	Y	A	0.1478
37	N	A	-0.9792
38	K	A	-1.0525
39	A	A	0.0000
40	A	A	-0.7180
41	T	A	-1.1365
42	L	A	0.0000
43	I	A	0.0000
44	E	A	-2.9256
45	E	A	0.0000
46	L	A	0.0000
47	E	A	-2.6937
48	R	A	-3.1944
49	R	A	-2.3593
50	G	A	-1.0649
51	V	A	0.0000
52	V	A	0.0000
53	G	A	0.0000
54	P	A	-1.5309
55	Q	A	-1.5687
56	I	A	0.4067
57	G	A	-0.3865
58	S	A	-0.7568
59	G	A	-1.3601
60	K	A	-2.5202
61	R	A	-2.2250
62	E	A	-1.9105
63	I	A	-0.2364
64	L	A	1.7140
65	M	A	1.7675

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	-1.3007	2.5319
4.5	-1.3682	2.4378
5.0	-1.4523	2.3398
5.5	-1.5376	2.2927
6.0	-1.6075	2.2509
6.5	-1.6506	2.2215
7.0	-1.6673	2.2062
7.5	-1.6665	2.2001
8.0	-1.6563	2.198
8.5	-1.64	2.1973
9.0	-1.6184	2.1971