Project name: e8f4fc975ade256

Chain sequence(s)	A: HMENEAFVLSRNTAAVMVPSGDAIELKAGLSGFITQALGGSFTLYIEGNLYRLAGENADAIGKQV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8f4fc975ade256/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)

• Minimal score value: -2.8358
• Maximal score value: 1.417
• Average score: -0.6506
• Total score value: -42.2884

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	H	A	-1.1352
2	M	A	-0.7148
3	E	A	-2.2393
4	N	A	-1.8044
5	E	A	-2.1143
6	A	A	-0.2321
7	F	A	0.0000
8	V	A	1.4170
9	L	A	0.0000
10	S	A	-1.0146
11	R	A	-1.8681
12	N	A	-2.8358
13	T	A	0.0000
14	A	A	-1.1123
15	A	A	0.0000
16	V	A	-0.4108
17	M	A	-0.4239
18	V	A	0.1450
19	P	A	-0.3202
20	S	A	-0.6197
21	G	A	-1.1144
22	D	A	-1.5162
23	A	A	-0.8065
24	I	A	-0.7020
25	E	A	-2.1012
26	L	A	0.0000
27	K	A	-2.6924
28	A	A	-1.7401
29	G	A	-0.6704
30	L	A	-0.5403
31	S	A	0.4458
32	G	A	0.4631
33	F	A	0.6604
34	I	A	0.0000
35	T	A	-0.4858
36	Q	A	-0.8332
37	A	A	-0.1033
38	L	A	0.9532
39	G	A	0.2459
40	G	A	-0.1880
41	S	A	-0.4163
42	F	A	0.0000
43	T	A	0.0446
44	L	A	0.0000
45	Y	A	0.4411
46	I	A	0.0000
47	E	A	-1.8968
48	G	A	-1.4366
49	N	A	-0.9556
50	L	A	0.2260
51	Y	A	0.0000
52	R	A	-1.0052
53	L	A	0.0000
54	A	A	-0.6740
55	G	A	0.0000
56	E	A	-2.0030
57	N	A	-1.7318
58	A	A	0.0000
59	D	A	-2.3980
60	A	A	0.0000
61	I	A	0.0000
62	G	A	-1.3704
63	K	A	-1.7670
64	Q	A	-1.4439
65	V	A	0.1074

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.2026	3.0697
4.5	-0.2962	2.8918
5.0	-0.4128	2.6619
5.5	-0.5345	2.4159
6.0	-0.6414	2.1926
6.5	-0.7154	2.0287
7.0	-0.7532	1.9923
7.5	-0.7669	1.9923
8.0	-0.7676	1.9923
8.5	-0.7596	1.9923
9.0	-0.7444	1.9923