Project name: 176

Chain sequence(s)	A: GAAAVAIAQKTLEKFSSADIASFLASVKSQEAVKAIEQSHLDIMDFIGTEAKNQGVPLADVLAALEALAA
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.         (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d248c2a72c1508f/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.953
• Maximal score value: 0.9053
• Average score: -0.769
• Total score value: -53.8274

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	G	A	-0.4709
2	A	A	0.1874
3	A	A	-0.3573
4	A	A	0.0000
5	V	A	0.4129
6	A	A	-0.1473
7	I	A	0.0000
8	A	A	0.0000
9	Q	A	-1.4633
10	K	A	-2.1597
11	T	A	0.0000
12	L	A	-1.4692
13	E	A	-2.9530
14	K	A	-2.7128
15	F	A	-1.5561
16	S	A	-0.9136
17	S	A	-0.7017
18	A	A	-0.3449
19	D	A	-0.8519
20	I	A	0.0000
21	A	A	-0.2615
22	S	A	-0.1813
23	F	A	0.0000
24	L	A	0.0000
25	A	A	-0.4626
26	S	A	-0.5958
27	V	A	-0.1462
28	K	A	-1.9318
29	S	A	-1.7183
30	Q	A	-2.2840
31	E	A	-2.2796
32	A	A	-0.5139
33	V	A	0.7402
34	K	A	-0.3726
35	A	A	0.1619
36	I	A	0.9053
37	E	A	-1.3183
38	Q	A	-1.5132
39	S	A	-1.2729
40	H	A	0.0000
41	L	A	-0.1136
42	D	A	-1.9801
43	I	A	0.0000
44	M	A	-0.4918
45	D	A	-1.7776
46	F	A	-1.1780
47	I	A	0.0000
48	G	A	0.0000
49	T	A	-1.6921
50	E	A	-1.9655
51	A	A	0.0000
52	K	A	-2.9205
53	N	A	-2.9263
54	Q	A	-2.6430
55	G	A	-1.9905
56	V	A	-1.4693
57	P	A	-0.9970
58	L	A	-0.4001
59	A	A	-0.3933
60	D	A	-1.1761
61	V	A	0.0000
62	L	A	-0.0554
63	A	A	-0.4074
64	A	A	-0.2574
65	L	A	0.0000
66	E	A	-0.8564
67	A	A	0.0160
68	L	A	0.4410
69	A	A	-0.0422
70	A	A	-0.0048

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	-0.183	2.1237
4.5	-0.2754	1.8389
5.0	-0.3927	1.6802
5.5	-0.5136	1.5222
6.0	-0.6139	1.3818
6.5	-0.6756	1.2943
7.0	-0.6974	1.2792
7.5	-0.6901	1.3206
8.0	-0.666	1.3901
8.5	-0.6305	1.47
9.0	-0.5818	1.5532