Project name: 170

Chain sequence(s)	A: SPAAVLSKWIVTVTSVSPFNAADAADTIREIGAALNMSQDEILAVLDDEIAASSGELKERLLAVKAELEK
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/73e49b56db166ec/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)

• Minimal score value: -3.1704
• Maximal score value: 1.6296
• Average score: -1.0165
• Total score value: -71.1528

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	-0.0646
2	P	A	-0.2357
3	A	A	-0.1886
4	A	A	-0.0468
5	V	A	0.3279
6	L	A	0.0000
7	S	A	-0.5556
8	K	A	-0.9172
9	W	A	0.2782
10	I	A	0.0000
11	V	A	0.4665
12	T	A	0.5616
13	V	A	0.4377
14	T	A	0.0000
15	S	A	0.6243
16	V	A	1.6296
17	S	A	0.4848
18	P	A	0.0531
19	F	A	-0.0904
20	N	A	-1.4212
21	A	A	-1.6005
22	A	A	-1.8294
23	D	A	-2.8225
24	A	A	0.0000
25	A	A	0.0000
26	D	A	-3.1704
27	T	A	-2.0385
28	I	A	0.0000
29	R	A	-2.3059
30	E	A	-2.5321
31	I	A	-0.9740
32	G	A	0.0000
33	A	A	-1.0300
34	A	A	-0.6201
35	L	A	-0.3872
36	N	A	-1.3769
37	M	A	-1.3818
38	S	A	-1.5298
39	Q	A	-2.1041
40	D	A	-2.6690
41	E	A	-2.4062
42	I	A	0.0000
43	L	A	-1.9246
44	A	A	-1.7988
45	V	A	-1.4981
46	L	A	0.0000
47	D	A	-2.6219
48	D	A	-2.6378
49	E	A	-1.6646
50	I	A	0.0000
51	A	A	-1.1994
52	A	A	-0.8440
53	S	A	-1.2177
54	S	A	-1.3446
55	G	A	-1.9917
56	E	A	-2.7794
57	L	A	-1.5025
58	K	A	-1.8671
59	E	A	-2.7061
60	R	A	-1.7139
61	L	A	0.0000
62	L	A	-0.6862
63	A	A	-0.6778
64	V	A	0.0000
65	K	A	-1.4866
66	A	A	-1.3148
67	E	A	-2.2389
68	L	A	0.0000
69	E	A	-3.1699
70	K	A	-2.8316

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	-0.1639	1.7827
4.5	-0.3086	1.7827
5.0	-0.4962	1.7827
5.5	-0.7004	1.7827
6.0	-0.8937	1.7827
6.5	-1.0527	1.7827
7.0	-1.1668	1.7827
7.5	-1.2436	1.7827
8.0	-1.2971	1.7827
8.5	-1.3321	1.7827
9.0	-1.344	1.9109