Project name: c4f1ce563777926

Chain sequence(s)	A: HMANLSLSGDLKADLMLVGKEISKFASSTFGTLFATGFIRASAAVSVDDDALTNTRKSFQAAFDGISA
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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c4f1ce563777926/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)

• Minimal score value: -1.5874
• Maximal score value: 2.7353
• Average score: 0.0909
• Total score value: 6.1809

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	-0.4204
2	M	A	0.5287
3	A	A	0.0722
4	N	A	-0.7135
5	L	A	0.4253
6	S	A	0.3730
7	L	A	1.1603
8	S	A	-0.1506
9	G	A	-0.7988
10	D	A	-1.2180
11	L	A	-0.1041
12	K	A	-1.1233
13	A	A	-0.5048
14	D	A	0.0022
15	L	A	0.2606
16	M	A	0.1806
17	L	A	0.4582
18	V	A	0.6459
19	G	A	0.0000
20	K	A	-1.2077
21	E	A	-0.6970
22	I	A	0.4536
23	S	A	-0.4540
24	K	A	-1.2604
25	F	A	0.8245
26	A	A	0.6649
27	S	A	0.1694
28	S	A	0.8495
29	T	A	1.1278
30	F	A	2.4867
31	G	A	0.0000
32	T	A	1.2346
33	L	A	2.6774
34	F	A	2.7353
35	A	A	0.0000
36	T	A	1.1934
37	G	A	0.0000
38	F	A	1.5168
39	I	A	0.5835
40	R	A	0.0126
41	A	A	0.0000
42	S	A	0.0000
43	A	A	-0.3602
44	A	A	-0.6547
45	V	A	-0.6227
46	S	A	-0.5492
47	V	A	0.1653
48	D	A	-1.5305
49	D	A	-1.4250
50	D	A	-1.5874
51	A	A	-0.3856
52	L	A	0.3344
53	T	A	-0.9939
54	N	A	0.0000
55	T	A	-0.5504
56	R	A	-1.4837
57	K	A	-1.1903
58	S	A	-0.1933
59	F	A	0.9362
60	Q	A	-0.4763
61	A	A	0.0000
62	A	A	1.0496
63	F	A	1.7872
64	D	A	-0.2480
65	G	A	0.5236
66	I	A	1.1904
67	S	A	0.3618
68	A	A	0.0992

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	0.4674	5.3013
4.5	0.3966	5.27
5.0	0.3227	5.27
5.5	0.2571	5.27
6.0	0.2127	5.27
6.5	0.1977	5.27
7.0	0.2073	5.27
7.5	0.2319	5.27
8.0	0.2679	5.27
8.5	0.3193	5.27
9.0	0.3897	5.27