Project name: 33a

Chain sequence(s)	A: AVSLIDADTMAVIQAALALKAEGKPLTVAAIQAKVKELHGKTLSSARVAELAKKAGIPLA
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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bfccf29017461cc/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)

• Minimal score value: -3.3374
• Maximal score value: 2.4605
• Average score: -0.6966
• Total score value: -41.7957

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	0.8635
2	V	A	2.2354
3	S	A	1.7598
4	L	A	2.4605
5	I	A	2.2855
6	D	A	0.2484
7	A	A	0.1275
8	D	A	-0.7210
9	T	A	0.0000
10	M	A	0.6892
11	A	A	0.0000
12	V	A	0.0000
13	I	A	0.2932
14	Q	A	-0.1130
15	A	A	0.0000
16	A	A	0.0000
17	L	A	0.0559
18	A	A	-0.7842
19	L	A	0.0000
20	K	A	-2.6102
21	A	A	-1.7747
22	E	A	-2.9196
23	G	A	-2.5911
24	K	A	-2.9048
25	P	A	-1.5435
26	L	A	0.0000
27	T	A	0.0323
28	V	A	-0.0724
29	A	A	0.0106
30	A	A	-0.3225
31	I	A	0.0000
32	Q	A	-1.0865
33	A	A	-1.0073
34	K	A	-1.3363
35	V	A	0.0000
36	K	A	-2.3869
37	E	A	-2.2874
38	L	A	-0.6092
39	H	A	-1.2788
40	G	A	-1.7317
41	K	A	-1.9634
42	T	A	-1.2741
43	L	A	-0.9888
44	S	A	-0.9832
45	S	A	-0.8804
46	A	A	-1.2078
47	R	A	-2.3464
48	V	A	0.0000
49	A	A	-1.9112
50	E	A	-3.3222
51	L	A	0.0000
52	A	A	0.0000
53	K	A	-3.3374
54	K	A	-3.0503
55	A	A	-1.6034
56	G	A	-1.4254
57	I	A	-0.5561
58	P	A	-0.3172
59	L	A	0.1523
60	A	A	0.2386

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	-0.5499	3.6648
4.5	-0.6026	3.5293
5.0	-0.6669	3.3872
5.5	-0.7239	3.2429
6.0	-0.7512	3.0982
6.5	-0.7324	2.954
7.0	-0.6678	2.8121
7.5	-0.572	2.6773
8.0	-0.4597	2.5603
8.5	-0.3387	2.476
9.0	-0.2128	2.4294