Project name: 2927c9bbc36314f

Chain sequence(s)	A: HMRGIGIGKKLITYAIDNLQVTKVDVNEQNIQAVGFYKYIGFSVYKRSDLDGEGKEYPILHMQ
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2927c9bbc36314f/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:31)

• Minimal score value: -3.1306
• Maximal score value: 1.4041
• Average score: -0.9634
• Total score value: -60.6914

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	-1.0838
2	M	A	-0.0103
3	R	A	-1.4026
4	G	A	-0.3287
5	I	A	1.4041
6	G	A	0.0479
7	I	A	1.0598
8	G	A	-0.0307
9	K	A	-1.2056
10	K	A	-0.7643
11	L	A	0.7001
12	I	A	0.4743
13	T	A	-0.0511
14	Y	A	0.2506
15	A	A	0.2134
16	I	A	-0.3332
17	D	A	-1.5478
18	N	A	-1.2876
19	L	A	0.1311
20	Q	A	-1.1905
21	V	A	-0.5166
22	T	A	-1.0732
23	K	A	-2.4170
24	V	A	-1.6580
25	D	A	-2.7032
26	V	A	0.0000
27	N	A	-1.3915
28	E	A	-1.6911
29	Q	A	-1.3915
30	N	A	-1.2865
31	I	A	0.3484
32	Q	A	-0.9792
33	A	A	-1.0719
34	V	A	0.0000
35	G	A	-0.2931
36	F	A	-0.1934
37	Y	A	0.0000
38	K	A	-1.2789
39	Y	A	0.6345
40	I	A	0.5620
41	G	A	-0.5308
42	F	A	0.0000
43	S	A	-0.9703
44	V	A	-1.1313
45	Y	A	-1.0060
46	K	A	-2.6209
47	R	A	-3.1306
48	S	A	-2.2215
49	D	A	-2.4618
50	L	A	-1.7648
51	D	A	-1.8084
52	G	A	-1.8971
53	E	A	-2.6889
54	G	A	-2.3575
55	K	A	-2.6503
56	E	A	-2.5009
57	Y	A	-1.2517
58	P	A	-1.6257
59	I	A	-1.9763
60	L	A	0.0000
61	H	A	-2.3665
62	M	A	0.0000
63	Q	A	-2.3750

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	-0.8964	1.9889
4.5	-0.988	1.9921
5.0	-1.0943	2.0016
5.5	-1.1916	2.027
6.0	-1.2547	2.0811
6.5	-1.2687	2.1671
7.0	-1.2395	2.274
7.5	-1.1847	2.39
8.0	-1.1165	2.6986
8.5	-1.0364	3.0274
9.0	-0.9407	3.3528