Project name: b7947930440fc28

Chain sequence(s)	A: HMKTISAAVEQYIKRKPFLQSALAQGIINLTSLARQVQPEIEQQLGKEIRSGAVVMALKRLSDNLE
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                                          (00:02:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7947930440fc28/tmp/folded.pdb                (00:02:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:13)

• Minimal score value: -4.1092
• Maximal score value: 1.2805
• Average score: -1.3126
• Total score value: -86.6304

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	-0.9366
2	M	A	-0.1893
3	K	A	-1.5311
4	T	A	-0.6856
5	I	A	-0.2512
6	S	A	-0.7158
7	A	A	-0.8283
8	A	A	-1.5068
9	V	A	0.0000
10	E	A	-2.3652
11	Q	A	-2.6507
12	Y	A	0.0000
13	I	A	0.0000
14	K	A	-3.2174
15	R	A	-3.0919
16	K	A	-1.5293
17	P	A	-0.5286
18	F	A	1.1662
19	L	A	0.2739
20	Q	A	-0.8319
21	S	A	0.1599
22	A	A	0.3803
23	L	A	0.0000
24	A	A	-1.2738
25	Q	A	-1.2817
26	G	A	-0.8818
27	I	A	1.2805
28	I	A	0.3121
29	N	A	-0.6691
30	L	A	-0.7958
31	T	A	-1.0824
32	S	A	-1.3022
33	L	A	0.0000
34	A	A	0.0000
35	R	A	-2.7970
36	Q	A	-2.3834
37	V	A	0.0000
38	Q	A	-2.4917
39	P	A	-2.4636
40	E	A	-2.2714
41	I	A	0.0000
42	E	A	-3.1340
43	Q	A	-3.0563
44	Q	A	-2.5211
45	L	A	-2.2201
46	G	A	-2.6525
47	K	A	-3.3160
48	E	A	-3.4975
49	I	A	0.0000
50	R	A	-2.6708
51	S	A	-1.9199
52	G	A	-1.0174
53	A	A	-0.6177
54	V	A	0.0000
55	V	A	-0.9727
56	M	A	-0.3162
57	A	A	0.0000
58	L	A	0.0000
59	K	A	-2.7712
60	R	A	-3.3994
61	L	A	0.0000
62	S	A	-2.9624
63	D	A	-4.1092
64	N	A	-3.2174
65	L	A	-2.3907
66	E	A	-2.8872

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	-1.2809	3.5926
4.5	-1.3352	3.5962
5.0	-1.4073	3.6061
5.5	-1.4795	3.6288
6.0	-1.5298	3.6704
6.5	-1.5393	3.7328
7.0	-1.507	3.8111
7.5	-1.4482	3.8975
8.0	-1.3774	3.9868
8.5	-1.3018	4.0765
9.0	-1.2235	4.1648