Project name: 218

Chain sequence(s)	A: GAVALDGELLAAKLNLLDAAQEKFGPLSDDLVNKIAAIDSVAALNALLAKLPSIGSEAELADEVDAVLAA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5778a2cf9933b52/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)

• Minimal score value: -3.034
• Maximal score value: 1.8707
• Average score: -0.883
• Total score value: -61.8086

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	-0.0070
2	A	A	0.8575
3	V	A	1.8707
4	A	A	1.0302
5	L	A	0.6947
6	D	A	-1.7275
7	G	A	-1.6878
8	E	A	-2.1442
9	L	A	0.0000
10	L	A	-0.4284
11	A	A	-0.4865
12	A	A	0.0000
13	K	A	0.0000
14	L	A	0.3172
15	N	A	-1.3481
16	L	A	0.0000
17	L	A	-1.0213
18	D	A	-2.6603
19	A	A	-1.9879
20	A	A	0.0000
21	Q	A	-2.5211
22	E	A	-2.9862
23	K	A	-2.2627
24	F	A	-1.1166
25	G	A	-1.3793
26	P	A	-1.2011
27	L	A	-1.2757
28	S	A	-1.7398
29	D	A	-2.9152
30	D	A	-3.0340
31	L	A	0.0000
32	V	A	-1.3050
33	N	A	-2.2935
34	K	A	-1.5608
35	I	A	0.0000
36	A	A	-0.6291
37	A	A	-0.7069
38	I	A	0.0000
39	D	A	-1.6831
40	S	A	-0.8460
41	V	A	-0.6808
42	A	A	-0.2823
43	A	A	-0.2288
44	L	A	0.0000
45	N	A	-1.1907
46	A	A	-0.6224
47	L	A	0.0000
48	L	A	-0.7358
49	A	A	-0.8510
50	K	A	-1.6870
51	L	A	0.0000
52	P	A	-0.9396
53	S	A	-0.8884
54	I	A	0.0000
55	G	A	-1.0529
56	S	A	-1.1987
57	E	A	-1.4284
58	A	A	-1.3760
59	E	A	-2.4128
60	L	A	0.0000
61	A	A	-2.0277
62	D	A	-2.7695
63	E	A	-2.1314
64	V	A	0.0000
65	D	A	-1.4273
66	A	A	-0.5695
67	V	A	-0.0441
68	L	A	0.1574
69	A	A	0.3922
70	A	A	0.3717

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	0.2375	2.5725
4.5	0.0961	2.529
5.0	-0.0755	2.4836
5.5	-0.2582	2.4375
6.0	-0.4344	2.3913
6.5	-0.5904	2.3453
7.0	-0.7212	2.2999
7.5	-0.8295	2.2566
8.0	-0.9194	2.2188
8.5	-0.9888	2.1915
9.0	-1.029	2.1767