Project name: 207

Chain sequence(s)	A: GAAALQELKDLCLSLLQSVEGPKTLERIKKVISEIADAKGLSLTSSQIDSLAKEILAELA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/19bff098c944440/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -3.2376
• Maximal score value: 0.4926
• Average score: -1.1558
• Total score value: -69.3503

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	G	A	-0.4604
2	A	A	-0.5197
3	A	A	-0.7673
4	A	A	-0.9951
5	L	A	-0.9409
6	Q	A	-2.0404
7	E	A	-2.5299
8	L	A	0.0000
9	K	A	-1.7481
10	D	A	-2.1136
11	L	A	-0.5575
12	C	A	0.0000
13	L	A	-1.0052
14	S	A	-0.2983
15	L	A	0.3061
16	L	A	0.0000
17	Q	A	-1.0022
18	S	A	-0.2096
19	V	A	0.4926
20	E	A	-1.3802
21	G	A	-1.2282
22	P	A	-1.1744
23	K	A	-1.3650
24	T	A	-1.4580
25	L	A	-1.7561
26	E	A	-3.1034
27	R	A	-2.8946
28	I	A	0.0000
29	K	A	-2.7925
30	K	A	-3.2376
31	V	A	0.0000
32	I	A	0.0000
33	S	A	-2.3090
34	E	A	-3.1085
35	I	A	-1.7928
36	A	A	0.0000
37	D	A	-2.8738
38	A	A	-2.0326
39	K	A	-2.4287
40	G	A	-1.7782
41	L	A	-0.8948
42	S	A	-0.6119
43	L	A	-0.2041
44	T	A	-0.2812
45	S	A	-0.5605
46	S	A	-0.6029
47	Q	A	-0.8259
48	I	A	-1.0270
49	D	A	-1.4821
50	S	A	-1.3902
51	L	A	0.0000
52	A	A	0.0000
53	K	A	-2.6111
54	E	A	-2.4222
55	I	A	0.0000
56	L	A	-0.9335
57	A	A	-1.2893
58	E	A	-1.9735
59	L	A	-0.9036
60	A	A	-0.2334

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	-0.9013	0.9407
4.5	-1.0247	0.9103
5.0	-1.1866	0.862
5.5	-1.3565	0.8016
6.0	-1.5011	0.7391
6.5	-1.5933	0.684
7.0	-1.6249	0.6456
7.5	-1.6111	0.626
8.0	-1.5733	0.6182
8.5	-1.5222	0.6155
9.0	-1.4588	0.6146