Project name: 659

Chain sequence(s)	A: GAAAIRAIAEELAPEFPKEVLLSTPLAEIGDIIKEKYPSLSGTQIGQVISELYLLQGLSPPVTTA
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df0a0e9d27680d5/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)

• Minimal score value: -3.1883
• Maximal score value: 1.5482
• Average score: -0.7778
• Total score value: -50.5566

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	-0.6929
2	A	A	-0.7815
3	A	A	-0.5852
4	A	A	-0.7664
5	I	A	0.0000
6	R	A	-2.4622
7	A	A	-1.7399
8	I	A	-1.4057
9	A	A	0.0000
10	E	A	-3.1883
11	E	A	-3.1616
12	L	A	0.0000
13	A	A	-1.9636
14	P	A	-2.0096
15	E	A	-2.4637
16	F	A	0.0000
17	P	A	-1.4189
18	K	A	-1.8428
19	E	A	-1.7422
20	V	A	-0.6432
21	L	A	0.0000
22	L	A	0.7605
23	S	A	0.1138
24	T	A	-0.1279
25	P	A	-0.2361
26	L	A	-0.1354
27	A	A	-0.9587
28	E	A	-2.1374
29	I	A	0.0000
30	G	A	-1.6669
31	D	A	-2.9678
32	I	A	-1.9260
33	I	A	0.0000
34	K	A	-2.8006
35	E	A	-3.0666
36	K	A	-2.2842
37	Y	A	-1.3216
38	P	A	-1.4593
39	S	A	-0.8456
40	L	A	0.0000
41	S	A	-0.8081
42	G	A	-1.0025
43	T	A	-0.8828
44	Q	A	-1.2196
45	I	A	-1.0449
46	G	A	-0.9578
47	Q	A	-1.6279
48	V	A	0.0000
49	I	A	0.0029
50	S	A	-0.0480
51	E	A	0.0000
52	L	A	0.0000
53	Y	A	0.0000
54	L	A	1.2338
55	L	A	0.1972
56	Q	A	-0.4741
57	G	A	-0.1400
58	L	A	0.2836
59	S	A	0.3131
60	P	A	0.3129
61	P	A	0.6164
62	V	A	1.5482
63	T	A	0.7198
64	T	A	0.3400
65	A	A	0.0087

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	-0.0181	2.5758
4.5	-0.1037	2.5758
5.0	-0.2207	2.5758
5.5	-0.3519	2.5758
6.0	-0.4724	2.5758
6.5	-0.5611	2.5758
7.0	-0.6093	2.5758
7.5	-0.6216	2.5758
8.0	-0.6109	2.5758
8.5	-0.5878	2.5758
9.0	-0.557	2.5758