Project name: ppi01

Chain sequence(s)	A: APVNKITVEEVDGKKIVTAEGTRLAINAAEKVQKAAEEAEKKAKEAGIPLNIKNEDILKTIERLLA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8addfaa1a39d43c/tmp/folded.pdb                (00:05:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:21)

• Minimal score value: -4.345
• Maximal score value: 0.6205
• Average score: -1.802
• Total score value: -118.9352

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	0.3621
2	P	A	0.4060
3	V	A	0.5177
4	N	A	-1.5056
5	K	A	-2.3914
6	I	A	-1.2039
7	T	A	-0.6562
8	V	A	-1.1889
9	E	A	-2.4653
10	E	A	-3.0379
11	V	A	-1.5664
12	D	A	-2.5720
13	G	A	-2.4775
14	K	A	-3.0138
15	K	A	-2.5183
16	I	A	-1.1292
17	V	A	-0.6561
18	T	A	-0.8442
19	A	A	-1.8765
20	E	A	-2.5843
21	G	A	-1.4356
22	T	A	-0.9410
23	R	A	-1.4623
24	L	A	0.4534
25	A	A	0.0000
26	I	A	-1.2659
27	N	A	-1.3966
28	A	A	0.0000
29	A	A	0.0000
30	E	A	-3.0043
31	K	A	-3.3122
32	V	A	0.0000
33	Q	A	-2.6205
34	K	A	-3.6577
35	A	A	-2.6725
36	A	A	0.0000
37	E	A	-3.4457
38	E	A	-3.9987
39	A	A	-3.0458
40	E	A	-3.1569
41	K	A	-4.3450
42	K	A	-4.0729
43	A	A	-2.5884
44	K	A	-3.4903
45	E	A	-3.4994
46	A	A	-1.6713
47	G	A	-1.0149
48	I	A	0.6205
49	P	A	0.3591
50	L	A	-0.3198
51	N	A	-1.3432
52	I	A	-1.8937
53	K	A	-3.0772
54	N	A	-3.1537
55	E	A	-3.6094
56	D	A	-3.8899
57	I	A	0.0000
58	L	A	-2.5912
59	K	A	-3.6511
60	T	A	-2.4590
61	I	A	0.0000
62	E	A	-3.2516
63	R	A	-2.6413
64	L	A	-0.7898
65	L	A	-0.5075
66	A	A	-0.6902

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	-1.7701	2.8218
4.5	-1.9218	2.8189
5.0	-2.1225	2.8169
5.5	-2.3289	2.8234
6.0	-2.4823	2.8507
6.5	-2.5305	2.9076
7.0	-2.4629	2.9892
7.5	-2.3119	3.0842
8.0	-2.1166	3.1847
8.5	-1.9002	3.287
9.0	-1.6715	3.389