Project name: 1811

Chain sequence(s)	A: APSFAEIVAEVKSLLQQGKTEEAADYLYSLYQDEVINSSTIGAVLLELQKQGIPKASLDELLALLLEKKA
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:06)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a663f34e58f4767/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)

• Minimal score value: -3.3369
• Maximal score value: 0.4738
• Average score: -1.1849
• Total score value: -82.9425

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	-0.3259
2	P	A	-0.4347
3	S	A	-0.2205
4	F	A	0.4172
5	A	A	-0.6021
6	E	A	-1.9301
7	I	A	0.0000
8	V	A	0.0000
9	A	A	-1.3906
10	E	A	-1.9524
11	V	A	0.0000
12	K	A	-2.0055
13	S	A	-1.6651
14	L	A	-2.0618
15	L	A	0.0000
16	Q	A	-2.2367
17	Q	A	-2.2766
18	G	A	-2.2320
19	K	A	-2.5776
20	T	A	-2.5758
21	E	A	-3.3369
22	E	A	-3.1409
23	A	A	0.0000
24	A	A	0.0000
25	D	A	-2.7150
26	Y	A	-1.3900
27	L	A	0.0000
28	Y	A	-1.4852
29	S	A	-1.4191
30	L	A	-1.4201
31	Y	A	-1.9668
32	Q	A	-2.6844
33	D	A	-3.0927
34	E	A	-3.0135
35	V	A	-1.1888
36	I	A	0.0000
37	N	A	-2.0701
38	S	A	-1.3082
39	S	A	-0.7638
40	T	A	-0.2552
41	I	A	0.0000
42	G	A	0.0026
43	A	A	0.3666
44	V	A	0.0000
45	L	A	0.0000
46	L	A	0.4738
47	E	A	-0.5324
48	L	A	0.0000
49	Q	A	-1.7635
50	K	A	-2.1162
51	Q	A	-1.7291
52	G	A	-1.8573
53	I	A	0.0000
54	P	A	-1.9429
55	K	A	-2.5199
56	A	A	-1.7834
57	S	A	-1.8558
58	L	A	0.0000
59	D	A	-2.6728
60	E	A	-2.4244
61	L	A	0.0000
62	L	A	-0.2471
63	A	A	-0.6262
64	L	A	-1.1931
65	L	A	0.0000
66	L	A	0.3739
67	E	A	-1.5674
68	K	A	-1.7630
69	K	A	-1.3896
70	A	A	-0.8544

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	-0.5849	2.2206
4.5	-0.717	2.1061
5.0	-0.8879	1.9619
5.5	-1.0709	1.8117
6.0	-1.2346	1.6787
6.5	-1.3512	1.5854
7.0	-1.411	1.5371
7.5	-1.4267	1.5178
8.0	-1.4163	1.5111
8.5	-1.3889	1.509
9.0	-1.3447	1.5083