Project name: e94551b59473ada

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCEAAAKPQGIWGECGEAAAKGPQGGHK
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e94551b59473ada/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -2.9088
• Maximal score value: 4.0319
• Average score: -0.2863
• Total score value: -18.0379

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	M	A	-0.4601
2	K	A	-2.0316
3	K	A	-2.4634
4	K	A	-1.8864
5	I	A	0.1476
6	I	A	0.9409
7	S	A	0.5214
8	A	A	1.3109
9	I	A	2.8988
10	L	A	3.6754
11	M	A	3.5189
12	S	A	3.0227
13	T	A	3.0937
14	V	A	4.0319
15	I	A	3.9945
16	L	A	3.1165
17	S	A	1.7693
18	A	A	1.7103
19	A	A	1.4637
20	A	A	0.8601
21	P	A	0.3594
22	L	A	1.2586
23	S	A	0.3271
24	G	A	0.1078
25	A	A	0.2432
26	S	A	0.0462
27	A	A	-0.1382
28	A	A	-0.2709
29	C	A	-0.5449
30	T	A	-0.3366
31	G	A	-0.6411
32	S	A	-0.9142
33	T	A	-1.6814
34	Q	A	-2.3850
35	H	A	-2.5887
36	Q	A	-2.4637
37	C	A	-1.9450
38	E	A	-2.9088
39	A	A	-1.9642
40	A	A	-1.3179
41	A	A	-1.6644
42	K	A	-2.3496
43	P	A	-1.4235
44	Q	A	-1.4616
45	G	A	-0.1233
46	I	A	1.6165
47	W	A	1.4386
48	G	A	0.1074
49	E	A	-1.5110
50	C	A	-0.4732
51	G	A	-1.4642
52	E	A	-2.3653
53	A	A	-1.3405
54	A	A	-0.9351
55	A	A	-1.3663
56	K	A	-2.3905
57	G	A	-1.7746
58	P	A	-1.6504
59	Q	A	-2.0842
60	G	A	-1.8620
61	G	A	-1.9337
62	H	A	-2.1651
63	K	A	-2.3387

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	0.28	5.0779
4.5	0.247	5.0779
5.0	0.2109	5.0779
5.5	0.1954	5.0779
6.0	0.2231	5.0779
6.5	0.2988	5.0779
7.0	0.4099	5.0779
7.5	0.5387	5.0779
8.0	0.6737	5.0779
8.5	0.8097	5.0779
9.0	0.9439	5.0779