Project name: a96cafb840cfc7e

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCEAEAKPQGIWGGEKGEAEAKGPLGGQPR
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a96cafb840cfc7e/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -3.4024
• Maximal score value: 3.9923
• Average score: -0.4545
• Total score value: -29.5446

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	-0.4797
2	K	A	-2.0623
3	K	A	-2.4950
4	K	A	-1.9001
5	I	A	0.1343
6	I	A	0.8701
7	S	A	0.4986
8	A	A	1.3254
9	I	A	2.9481
10	L	A	3.6770
11	M	A	3.5103
12	S	A	3.0040
13	T	A	3.0512
14	V	A	3.9923
15	I	A	3.9074
16	L	A	3.0702
17	S	A	1.7491
18	A	A	1.7064
19	A	A	1.4042
20	A	A	0.8312
21	P	A	0.3645
22	L	A	1.2499
23	S	A	0.2165
24	G	A	-0.2143
25	A	A	-0.1089
26	S	A	-0.1662
27	A	A	0.1816
28	A	A	0.1069
29	C	A	-0.1018
30	T	A	-0.0562
31	G	A	-0.5194
32	S	A	-0.7676
33	T	A	-1.3823
34	Q	A	-2.2347
35	H	A	-2.6901
36	Q	A	-2.4639
37	C	A	-2.2331
38	E	A	-3.3231
39	A	A	-2.7316
40	E	A	-3.1911
41	A	A	-2.5207
42	K	A	-3.1215
43	P	A	-1.7003
44	Q	A	-1.7024
45	G	A	-0.1854
46	I	A	1.9276
47	W	A	1.3789
48	G	A	-0.1207
49	G	A	-1.2085
50	E	A	-3.0877
51	K	A	-3.4024
52	G	A	-3.0507
53	E	A	-3.2931
54	A	A	-2.3680
55	E	A	-2.9901
56	A	A	-2.0601
57	K	A	-2.2819
58	G	A	-1.3170
59	P	A	-0.2732
60	L	A	0.7332
61	G	A	-0.2876
62	G	A	-1.1328
63	Q	A	-2.0787
64	P	A	-1.8526
65	R	A	-2.2267

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	0.2196	5.0088
4.5	0.1644	5.0088
5.0	0.0974	5.0088
5.5	0.0444	5.0088
6.0	0.0321	5.0088
6.5	0.0702	5.0088
7.0	0.1509	5.0088
7.5	0.2605	5.0088
8.0	0.3852	5.0088
8.5	0.5156	5.0088
9.0	0.6458	5.0088