Project name: 8831ad1bac4f9c7 [mutate: VA30A]

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	VA30A
Energy difference between WT (input) and mutated protein (by FoldX)	2.09209 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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.         (00:00:01)
[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                                                       (00:00:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae17c90b71179fe/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -4.0729
• Maximal score value: 3.1694
• Average score: -0.5994
• Total score value: -41.3603

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	-0.6481
2	V	A	-0.4513
3	N	A	-1.3904
4	T	A	-1.0417
5	T	A	-1.8163
6	T	A	-2.2878
7	E	A	-3.2070
8	D	A	-3.5785
9	E	A	-3.3477
10	T	A	-2.0937
11	A	A	-1.2327
12	Q	A	-1.4580
13	I	A	-0.2839
14	P	A	-0.6322
15	A	A	-0.4861
16	E	A	-1.1689
17	A	A	0.0423
18	V	A	1.1543
19	I	A	1.9597
20	G	A	1.2445
21	Y	A	1.0874
22	S	A	-0.6425
23	D	A	-2.1947
24	L	A	-1.6089
25	E	A	-2.4865
26	G	A	-1.9000
27	D	A	-1.9059
28	F	A	0.3748
29	D	A	0.0822
30	A	A	0.1868	mutated: VA30A
31	A	A	1.3912
32	V	A	2.5742
33	L	A	2.4179
34	P	A	1.4467
35	F	A	1.0986
36	S	A	-0.9862
37	N	A	-1.9959
38	S	A	-1.4152
39	T	A	-1.4698
40	N	A	-2.1848
41	N	A	-1.8377
42	G	A	-0.0031
43	L	A	2.4804
44	L	A	3.0203
45	F	A	3.1694
46	I	A	1.9763
47	N	A	0.5516
48	T	A	1.0121
49	T	A	1.1911
50	I	A	2.2372
51	A	A	1.0117
52	S	A	0.4968
53	I	A	0.8386
54	A	A	-0.0979
55	A	A	-1.1457
56	K	A	-2.2765
57	E	A	-2.0248
58	E	A	-2.3574
59	G	A	-0.9537
60	V	A	0.4435
61	S	A	0.0284
62	L	A	-0.1376
63	E	A	-2.4980
64	K	A	-3.6083
65	R	A	-4.0729
66	E	A	-3.9441
67	A	A	-2.4294
68	E	A	-2.5184
69	A	A	-1.0581

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	0.7912	6.0568
4.5	0.6482	6.0568
5.0	0.4579	6.0568
5.5	0.2498	6.0568
6.0	0.0562	6.0568
6.5	-0.095	6.0568
7.0	-0.1914	6.0568
7.5	-0.243	6.0568
8.0	-0.2682	6.0568
8.5	-0.278	6.0568
9.0	-0.2743	6.0568