Project name: 96t

Chain sequence(s)	A: GASAISAVQMGFIQWLIADPARQQKLKDAASAADLEALVAEYEAAAGETLSDAEKAEVLQTAAQIKASLA
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/270d8c13bed9e93/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -3.3426
• Maximal score value: 1.696
• Average score: -0.7646
• Total score value: -53.5254

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	-0.4883
2	A	A	-0.0750
3	S	A	0.1634
4	A	A	0.7836
5	I	A	1.6960
6	S	A	0.6572
7	A	A	0.5252
8	V	A	-0.2136
9	Q	A	-0.0541
10	M	A	0.6714
11	G	A	0.1838
12	F	A	0.0000
13	I	A	0.4467
14	Q	A	-0.2150
15	W	A	0.0000
16	L	A	0.0000
17	I	A	1.3163
18	A	A	0.3379
19	D	A	-0.4481
20	P	A	-0.6262
21	A	A	-0.9862
22	R	A	-1.6675
23	Q	A	-1.6089
24	Q	A	-2.6636
25	K	A	-2.7994
26	L	A	0.0000
27	K	A	-3.0103
28	D	A	-3.3426
29	A	A	0.0000
30	A	A	-1.0229
31	S	A	-0.7013
32	A	A	-0.5693
33	A	A	-0.8600
34	D	A	-1.5041
35	L	A	0.0000
36	E	A	-2.2257
37	A	A	-1.5764
38	L	A	0.0000
39	V	A	0.0000
40	A	A	-1.6278
41	E	A	-2.1544
42	Y	A	0.0000
43	E	A	-1.3394
44	A	A	-1.0689
45	A	A	-0.7828
46	A	A	-0.8882
47	G	A	-1.2447
48	E	A	-1.4743
49	T	A	-1.1996
50	L	A	0.0000
51	S	A	-1.7271
52	D	A	-2.4761
53	A	A	-1.6844
54	E	A	-2.1820
55	K	A	-2.4349
56	A	A	-1.9345
57	E	A	-1.8320
58	V	A	0.0000
59	L	A	-1.3663
60	Q	A	-1.8762
61	T	A	-0.8911
62	A	A	0.0000
63	A	A	-1.0671
64	Q	A	-1.3143
65	I	A	-0.5390
66	K	A	-1.1809
67	A	A	-0.3807
68	S	A	0.0653
69	L	A	0.6061
70	A	A	0.3469

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	0.0361	3.2668
4.5	-0.0539	3.2386
5.0	-0.1682	3.2049
5.5	-0.2875	3.169
6.0	-0.3913	3.1323
6.5	-0.4635	3.0954
7.0	-0.4996	3.0584
7.5	-0.5078	3.0219
8.0	-0.4993	2.9864
8.5	-0.4789	2.9541
9.0	-0.4461	2.9286