Project name: 706

Chain sequence(s)	A: SADVELGASIRAARKRAGLTQAQLAEKVGITQPALSRIERGETTPSIDTVCKIIKALDAV
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.         (00:00:02)
[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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a5fde2d0dd92f92/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)

• Minimal score value: -2.9726
• Maximal score value: 1.0746
• Average score: -0.9181
• Total score value: -55.0889

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	S	A	-0.2856
2	A	A	-0.4209
3	D	A	-1.0432
4	V	A	-0.4841
5	E	A	-1.4999
6	L	A	-0.6334
7	G	A	0.0000
8	A	A	-0.9543
9	S	A	-0.7907
10	I	A	0.0000
11	R	A	-1.9392
12	A	A	-1.4806
13	A	A	-1.2490
14	R	A	0.0000
15	K	A	-2.9695
16	R	A	-2.8579
17	A	A	-1.4694
18	G	A	-1.4392
19	L	A	-0.9820
20	T	A	-1.1335
21	Q	A	-1.3282
22	A	A	-1.3275
23	Q	A	-1.9366
24	L	A	0.0000
25	A	A	0.0000
26	E	A	-2.8886
27	K	A	-2.7312
28	V	A	0.0000
29	G	A	-1.5491
30	I	A	-0.5945
31	T	A	-0.7665
32	Q	A	-1.3933
33	P	A	-0.8786
34	A	A	-1.1175
35	L	A	0.0000
36	S	A	0.0000
37	R	A	-2.9194
38	I	A	0.0000
39	E	A	0.0000
40	R	A	-2.9726
41	G	A	-2.0677
42	E	A	-2.7934
43	T	A	-1.6943
44	T	A	-0.5913
45	P	A	-0.2887
46	S	A	0.2006
47	I	A	1.0746
48	D	A	-0.7858
49	T	A	-0.3659
50	V	A	0.3947
51	C	A	-0.0931
52	K	A	-1.4471
53	I	A	0.0000
54	I	A	0.0837
55	K	A	-1.6023
56	A	A	0.0000
57	L	A	-0.5639
58	D	A	-1.3340
59	A	A	-0.2238
60	V	A	1.0448

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	-0.8189	2.4794
4.5	-0.9017	2.2936
5.0	-1.0081	2.0951
5.5	-1.1204	1.8984
6.0	-1.2166	1.7108
6.5	-1.2794	1.5322
7.0	-1.3035	1.3597
7.5	-1.2956	1.194
8.0	-1.2672	1.0431
8.5	-1.2236	0.926
9.0	-1.165	1.0427