Project name: a1675c0f427365b [mutate: SL22A]

Chain sequence(s)	A: PVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	SL22A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.05402 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7a0e888a9858180/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -4.0522
• Maximal score value: 2.6491
• Average score: -0.4209
• Total score value: -29.0413

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	P	A	0.2572
2	V	A	0.9983
3	N	A	-0.5413
4	T	A	-0.5323
5	T	A	-1.1291
6	T	A	-1.9955
7	E	A	-3.3618
8	D	A	-3.6074
9	E	A	-3.4939
10	T	A	-1.8199
11	A	A	-0.8150
12	Q	A	-0.5550
13	I	A	1.1773
14	P	A	-0.0036
15	A	A	-0.0971
16	E	A	-0.9997
17	A	A	0.3274
18	V	A	1.4466
19	I	A	2.0172
20	G	A	1.6750
21	Y	A	1.9748
22	L	A	1.1384	mutated: SL22A
23	D	A	-1.0395
24	L	A	-0.5139
25	E	A	-2.0725
26	G	A	-1.6917
27	D	A	-1.4492
28	F	A	0.4375
29	D	A	0.2744
30	V	A	0.8672
31	A	A	1.4915
32	V	A	2.3358
33	L	A	2.1652
34	P	A	1.3611
35	F	A	1.1231
36	S	A	-0.9598
37	N	A	-2.0037
38	S	A	-1.4330
39	T	A	-1.4817
40	N	A	-2.1731
41	N	A	-1.8248
42	G	A	-0.0815
43	L	A	2.2860
44	L	A	2.6491
45	F	A	2.5342
46	I	A	1.7041
47	N	A	0.8182
48	T	A	0.9784
49	T	A	1.2179
50	I	A	2.2678
51	A	A	0.8221
52	S	A	0.4237
53	I	A	0.6560
54	A	A	-0.5294
55	A	A	-1.1474
56	K	A	-2.5053
57	E	A	-2.5398
58	E	A	-2.5472
59	G	A	-1.3625
60	V	A	0.1581
61	S	A	-0.0782
62	L	A	-0.2516
63	E	A	-2.4483
64	K	A	-3.5982
65	R	A	-4.0522
66	E	A	-3.9221
67	A	A	-2.4273
68	E	A	-2.4955
69	A	A	-1.0439

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	0.8954	4.6882
4.5	0.7392	4.6882
5.0	0.5394	4.6882
5.5	0.3254	4.6882
6.0	0.1292	4.6882
6.5	-0.0197	4.6882
7.0	-0.1096	4.6882
7.5	-0.1541	4.6882
8.0	-0.1727	4.6882
8.5	-0.1754	4.6882
9.0	-0.1625	4.6882