Project name: b7b8ab83d2e36bd

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGGGGSGPQGIWGQGGGGSKPVEAAAKFVAPFP
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:12)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7b8ab83d2e36bd/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)

• Minimal score value: -2.5341
• Maximal score value: 4.0632
• Average score: 0.1686
• Total score value: 11.8006

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	-0.4943
2	K	A	-2.0909
3	K	A	-2.5341
4	K	A	-1.8612
5	I	A	0.2084
6	I	A	0.9361
7	S	A	0.6458
8	A	A	1.5766
9	I	A	3.4594
10	L	A	3.8892
11	M	A	3.6476
12	S	A	3.0605
13	T	A	3.1522
14	V	A	4.0632
15	I	A	3.9644
16	L	A	3.1018
17	S	A	1.7585
18	A	A	1.5131
19	A	A	1.3271
20	A	A	0.7403
21	P	A	0.3699
22	L	A	1.1797
23	S	A	0.1930
24	G	A	-0.1196
25	A	A	0.0662
26	S	A	0.0460
27	A	A	-0.0006
28	A	A	0.1476
29	C	A	0.3195
30	T	A	-0.0097
31	G	A	-0.8296
32	S	A	-0.9121
33	T	A	-1.2666
34	Q	A	-1.9579
35	H	A	-2.1467
36	Q	A	-1.8578
37	C	A	-0.6776
38	G	A	-1.2664
39	G	A	-1.1052
40	G	A	-1.0516
41	G	A	-1.1975
42	G	A	-1.1294
43	S	A	-1.0490
44	G	A	-1.1402
45	P	A	-0.9512
46	Q	A	-1.1644
47	G	A	0.0553
48	I	A	1.8005
49	W	A	1.2738
50	G	A	-0.3734
51	Q	A	-1.4344
52	G	A	-1.4477
53	G	A	-1.4518
54	G	A	-1.4140
55	G	A	-1.4966
56	S	A	-1.2766
57	K	A	-1.9455
58	P	A	-0.7955
59	V	A	0.2724
60	E	A	-1.6246
61	A	A	-0.6888
62	A	A	0.2337
63	A	A	0.0500
64	K	A	-0.4749
65	F	A	2.0113
66	V	A	2.4649
67	A	A	1.5633
68	P	A	1.3691
69	F	A	1.9572
70	P	A	0.6204

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	1.0201	6.3149
4.5	1.013	6.3149
5.0	1.0101	6.3149
5.5	1.0257	6.3149
6.0	1.0721	6.3149
6.5	1.1487	6.3149
7.0	1.2454	6.3149
7.5	1.3524	6.3149
8.0	1.4632	6.3149
8.5	1.5747	6.3149
9.0	1.6842	6.3149