Project name: 66424d018960abb

Chain sequence(s)	A: HMVVPSLTGLSLSDARSQLSSMGLTIGSIQTAESDKAKDTVLSSNPDSGAVLDKGSTVSLVISAGKK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66424d018960abb/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)

• Minimal score value: -4.0251
• Maximal score value: 1.2618
• Average score: -1.0808
• Total score value: -72.4128

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	-0.9162
2	M	A	0.0065
3	V	A	1.1475
4	V	A	0.0000
5	P	A	-0.0262
6	S	A	-0.5625
7	L	A	0.0000
8	T	A	-0.2549
9	G	A	-0.5414
10	L	A	-0.4174
11	S	A	-1.1095
12	L	A	-1.0820
13	S	A	-1.5873
14	D	A	-2.1107
15	A	A	0.0000
16	R	A	-2.5017
17	S	A	-1.9431
18	Q	A	-1.6097
19	L	A	0.0000
20	S	A	-1.2224
21	S	A	-0.7454
22	M	A	-0.4467
23	G	A	-1.1465
24	L	A	0.0000
25	T	A	-0.9368
26	I	A	-0.3685
27	G	A	-0.4083
28	S	A	-0.2674
29	I	A	0.1436
30	Q	A	-0.6446
31	T	A	-1.0061
32	A	A	-1.2980
33	E	A	-3.0220
34	S	A	-2.8927
35	D	A	-3.5550
36	K	A	-2.9651
37	A	A	-2.6819
38	K	A	-3.3499
39	D	A	-1.5928
40	T	A	-1.3471
41	V	A	0.0000
42	L	A	-0.2370
43	S	A	-0.6710
44	S	A	0.0000
45	N	A	-1.9297
46	P	A	-1.3806
47	D	A	-2.1658
48	S	A	-1.0274
49	G	A	-0.1056
50	A	A	0.2428
51	V	A	1.2618
52	L	A	-0.2156
53	D	A	-2.3802
54	K	A	-2.6097
55	G	A	-1.7746
56	S	A	-1.1718
57	T	A	-0.9121
58	V	A	0.0000
59	S	A	-0.7336
60	L	A	0.0000
61	V	A	-0.1738
62	I	A	0.0000
63	S	A	0.0000
64	A	A	-2.5229
65	G	A	-3.4666
66	K	A	-4.0251
67	K	A	-3.1521

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	-1.2261	1.0195
4.5	-1.328	0.8936
5.0	-1.4373	0.7635
5.5	-1.5372	0.6483
6.0	-1.609	0.5692
6.5	-1.6419	0.5307
7.0	-1.6443	0.5245
7.5	-1.6322	0.5076
8.0	-1.611	0.4785
8.5	-1.5748	0.456
9.0	-1.5154	0.4573