Project name: 905

Chain sequence(s)	A: AELVALGASIRAARKAAGLTLAQLAAKVGVSAPYLSQIERGLRAPSIDLVCKLAKVLHAA
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34b8b0af2c36c81/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)

• Minimal score value: -1.935
• Maximal score value: 1.3077
• Average score: -0.4208
• Total score value: -25.25

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	A	A	-0.0433
2	E	A	-0.9270
3	L	A	0.1351
4	V	A	1.0627
5	A	A	0.2398
6	L	A	0.3382
7	G	A	0.0000
8	A	A	-0.2846
9	S	A	-0.1228
10	I	A	0.0000
11	R	A	-1.4045
12	A	A	-0.8842
13	A	A	-0.8677
14	R	A	0.0000
15	K	A	-1.8841
16	A	A	-0.9322
17	A	A	-0.8197
18	G	A	-0.9628
19	L	A	-0.7146
20	T	A	-0.6100
21	L	A	-0.3440
22	A	A	-0.4336
23	Q	A	-1.1752
24	L	A	0.0000
25	A	A	0.0000
26	A	A	-1.0132
27	K	A	-1.8773
28	V	A	-1.2962
29	G	A	-0.7905
30	V	A	-0.0578
31	S	A	-0.0266
32	A	A	-0.0722
33	P	A	-0.0294
34	Y	A	0.0103
35	L	A	0.0000
36	S	A	0.0000
37	Q	A	-0.8490
38	I	A	0.0000
39	E	A	0.0000
40	R	A	-1.3214
41	G	A	-0.0659
42	L	A	0.3789
43	R	A	-1.0482
44	A	A	-0.1273
45	P	A	0.1447
46	S	A	0.1944
47	I	A	1.3077
48	D	A	-0.6491
49	L	A	0.0000
50	V	A	0.5138
51	C	A	0.0625
52	K	A	-1.3557
53	L	A	0.0000
54	A	A	-1.0302
55	K	A	-1.9350
56	V	A	0.0000
57	L	A	-0.9889
58	H	A	-1.4974
59	A	A	-0.7730
60	A	A	-0.4235

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	-0.4577	2.9583
4.5	-0.4957	2.7717
5.0	-0.535	2.569
5.5	-0.5644	2.3627
6.0	-0.5684	2.1603
6.5	-0.5361	1.9664
7.0	-0.4762	1.958
7.5	-0.4057	1.958
8.0	-0.3326	1.9579
8.5	-0.2566	1.9577
9.0	-0.1756	1.9571