Project name: 8d93c8eee5d8119

Chain sequence(s)	A: HMNQTAVLVAKQDIPKGAMIETSMLETAIVPNKFVQPNAATSLDRVSDMITLAPISKGEQVTLSKLSH
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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8d93c8eee5d8119/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)

• Minimal score value: -3.6581
• Maximal score value: 1.8046
• Average score: -0.8571
• Total score value: -58.2805

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	-0.9225
2	M	A	-0.3207
3	N	A	-1.5429
4	Q	A	-0.5727
5	T	A	0.2881
6	A	A	0.5511
7	V	A	0.0000
8	L	A	0.0000
9	V	A	0.0000
10	A	A	0.0000
11	K	A	-2.8938
12	Q	A	-3.5246
13	D	A	-3.6581
14	I	A	0.0000
15	P	A	-1.6206
16	K	A	-1.8647
17	G	A	-0.7845
18	A	A	-0.6209
19	M	A	-0.5325
20	I	A	0.0000
21	E	A	-1.9540
22	T	A	-1.4552
23	S	A	-1.2780
24	M	A	-1.8120
25	L	A	0.0000
26	E	A	-1.8061
27	T	A	-0.3390
28	A	A	0.5186
29	I	A	1.8046
30	V	A	0.9117
31	P	A	-0.1106
32	N	A	-0.7730
33	K	A	-1.2074
34	F	A	0.9920
35	V	A	0.4641
36	Q	A	-0.5081
37	P	A	-0.7168
38	N	A	-1.4355
39	A	A	-0.9409
40	A	A	0.0000
41	T	A	-0.7203
42	S	A	-1.2055
43	L	A	-1.7621
44	D	A	-2.8223
45	R	A	-2.8358
46	V	A	0.0000
47	S	A	-2.4231
48	D	A	-2.5899
49	M	A	0.0000
50	I	A	-0.3988
51	T	A	0.0000
52	L	A	0.1882
53	A	A	-0.5133
54	P	A	-1.4932
55	I	A	0.0000
56	S	A	-2.5003
57	K	A	-3.6248
58	G	A	-2.4553
59	E	A	-1.8233
60	Q	A	-0.8698
61	V	A	0.0000
62	T	A	0.0000
63	L	A	-0.5115
64	S	A	-0.3839
65	K	A	-0.3286
66	L	A	0.0000
67	S	A	-0.4071
68	H	A	-1.1349

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	-0.5267	3.1059
4.5	-0.6	3.1059
5.0	-0.6839	3.1059
5.5	-0.7632	3.1059
6.0	-0.8194	3.1059
6.5	-0.8404	3.1282
7.0	-0.8309	3.3288
7.5	-0.8029	3.5562
8.0	-0.7622	3.7938
8.5	-0.7091	4.0342
9.0	-0.6431	4.2737