Project name: 6589

Chain sequence(s)	A: AAVSTPQLLAMMEAAGIAVPAPVDGVGVVSPASAAVLSKLFQLQEEGVVLTEAVVQGVIDAVVAA
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                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2788e876d3682ef/tmp/folded.pdb                (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -3.0288
• Maximal score value: 3.0169
• Average score: -0.0884
• Total score value: -5.7443

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	A	A	0.1114
2	A	A	0.3087
3	V	A	-0.2188
4	S	A	-0.5612
5	T	A	-0.3320
6	P	A	-0.5670
7	Q	A	-1.3743
8	L	A	-0.6618
9	L	A	-0.0534
10	A	A	-0.5694
11	M	A	-0.8397
12	M	A	0.0000
13	E	A	-1.6438
14	A	A	-0.7769
15	A	A	-0.7033
16	G	A	-0.7137
17	I	A	0.0000
18	A	A	0.1701
19	V	A	0.8076
20	P	A	0.7959
21	A	A	0.6236
22	P	A	1.0911
23	V	A	1.3591
24	D	A	-0.7341
25	G	A	0.0922
26	V	A	1.8723
27	G	A	1.6855
28	V	A	3.0169
29	V	A	2.7108
30	S	A	1.2143
31	P	A	0.3503
32	A	A	0.5425
33	S	A	0.7605
34	A	A	0.3467
35	A	A	0.3804
36	V	A	0.0000
37	L	A	0.3928
38	S	A	-0.1468
39	K	A	-0.8195
40	L	A	0.0000
41	F	A	0.0905
42	Q	A	-1.8643
43	L	A	-1.2211
44	Q	A	-1.8490
45	E	A	-3.0288
46	E	A	-2.8498
47	G	A	-1.4673
48	V	A	0.2472
49	V	A	1.3602
50	L	A	0.9880
51	T	A	-0.0136
52	E	A	-1.6172
53	A	A	-0.8009
54	V	A	0.0055
55	V	A	0.0000
56	Q	A	-1.3663
57	G	A	-1.0500
58	V	A	0.0000
59	I	A	0.0000
60	D	A	-1.1673
61	A	A	-0.2798
62	V	A	0.3476
63	V	A	0.9928
64	A	A	0.4620
65	A	A	0.4203

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	1.1057	4.2878
4.5	1.0321	4.1984
5.0	0.9307	4.0966
5.5	0.8122	3.9899
6.0	0.6928	3.9439
6.5	0.5883	3.9439
7.0	0.5079	3.9439
7.5	0.4535	3.9439
8.0	0.419	3.9439
8.5	0.3975	3.9439
9.0	0.3865	3.9439