Project name: 61w

Chain sequence(s)	A: SAAIVAKIQELMKKHKLSPAELKESLKIKEVNEITQAQLDFFNELFSWAKAQKISTDAVMDAIKDYLESL
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                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/acea67800e1de6b/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:41)

• Minimal score value: -3.9488
• Maximal score value: 0.6605
• Average score: -1.2908
• Total score value: -90.3534

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	S	A	-0.4483
2	A	A	0.1226
3	A	A	0.0865
4	I	A	0.0000
5	V	A	-0.3130
6	A	A	-0.6301
7	K	A	-1.1802
8	I	A	0.0000
9	Q	A	-2.3110
10	E	A	-3.2499
11	L	A	0.0000
12	M	A	0.0000
13	K	A	-3.9488
14	K	A	-3.7364
15	H	A	-2.7267
16	K	A	-3.0282
17	L	A	0.0000
18	S	A	-1.5864
19	P	A	-0.9378
20	A	A	-1.2867
21	E	A	-2.2058
22	L	A	0.0000
23	K	A	-2.4888
24	E	A	-3.0733
25	S	A	-1.6852
26	L	A	-1.2850
27	K	A	-1.7011
28	I	A	0.0757
29	K	A	-1.9590
30	E	A	-1.8888
31	V	A	-0.1787
32	N	A	-1.7019
33	E	A	-1.9892
34	I	A	-0.0012
35	T	A	-0.5215
36	Q	A	-0.8711
37	A	A	-1.0679
38	Q	A	0.0000
39	L	A	-0.1214
40	D	A	-1.4481
41	F	A	0.0000
42	F	A	-0.5381
43	N	A	-1.5807
44	E	A	-1.7781
45	L	A	0.0000
46	F	A	-0.9366
47	S	A	-1.5046
48	W	A	-1.2837
49	A	A	0.0000
50	K	A	-2.6130
51	A	A	-1.7240
52	Q	A	-2.3538
53	K	A	-2.6966
54	I	A	-1.5400
55	S	A	-1.3909
56	T	A	-1.4871
57	D	A	-2.1714
58	A	A	-1.5123
59	V	A	0.0000
60	M	A	-1.7298
61	D	A	-3.0966
62	A	A	0.0000
63	I	A	0.0000
64	K	A	-3.3435
65	D	A	-3.3033
66	Y	A	-1.7200
67	L	A	0.0000
68	E	A	-2.4598
69	S	A	-0.9633
70	L	A	0.6605

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	-1.1717	1.3464
4.5	-1.29	1.2673
5.0	-1.4438	1.1306
5.5	-1.6016	0.952
6.0	-1.7222	0.837
6.5	-1.7716	0.8564
7.0	-1.7449	0.8811
7.5	-1.6647	0.9082
8.0	-1.5557	0.9362
8.5	-1.4298	1.0511
9.0	-1.2895	1.4624