Project name: 6024c96dbe6bc2b

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASADYKDDDDKACTGSTQHQCEAEAKPQGIWGECGEAEAKGPQGGHK
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6024c96dbe6bc2b/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -4.8919
• Maximal score value: 4.0363
• Average score: -0.7895
• Total score value: -56.0558

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	-0.4953
2	K	A	-2.1033
3	K	A	-2.5447
4	K	A	-1.8999
5	I	A	0.1587
6	I	A	0.9161
7	S	A	0.5384
8	A	A	1.4326
9	I	A	3.2479
10	L	A	3.7842
11	M	A	3.5441
12	S	A	3.0002
13	T	A	3.1023
14	V	A	4.0363
15	I	A	3.9699
16	L	A	3.0943
17	S	A	1.7523
18	A	A	1.7230
19	A	A	1.4011
20	A	A	0.8624
21	P	A	0.3820
22	L	A	1.2246
23	S	A	0.2191
24	G	A	-0.1976
25	A	A	-0.4001
26	S	A	-0.6683
27	A	A	-0.7847
28	D	A	-1.9405
29	Y	A	-1.2064
30	K	A	-3.4434
31	D	A	-4.4821
32	D	A	-4.5199
33	D	A	-4.8919
34	D	A	-4.3364
35	K	A	-3.3227
36	A	A	-1.2619
37	C	A	-0.1576
38	T	A	-0.2218
39	G	A	-0.4967
40	S	A	-0.8473
41	T	A	-1.2335
42	Q	A	-2.0934
43	H	A	-2.2768
44	Q	A	-2.2804
45	C	A	-1.4623
46	E	A	-2.4800
47	A	A	-1.9207
48	E	A	-2.7140
49	A	A	-2.1716
50	K	A	-2.7360
51	P	A	-1.7968
52	Q	A	-1.6349
53	G	A	-0.3098
54	I	A	1.7103
55	W	A	1.1736
56	G	A	-0.6607
57	E	A	-1.7645
58	C	A	-0.9716
59	G	A	-1.8499
60	E	A	-2.5964
61	A	A	-1.9579
62	E	A	-2.9400
63	A	A	-2.0995
64	K	A	-2.6897
65	G	A	-2.0522
66	P	A	-1.6656
67	Q	A	-2.2009
68	G	A	-1.8447
69	G	A	-1.9826
70	H	A	-2.3510
71	K	A	-2.3693

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	0.0234	5.104
4.5	-0.0944	5.104
5.0	-0.2299	5.104
5.5	-0.3472	5.104
6.0	-0.414	5.104
6.5	-0.4195	5.104
7.0	-0.38	5.104
7.5	-0.319	5.104
8.0	-0.2489	5.104
8.5	-0.1709	5.104
9.0	-0.0804	5.104