Project name: 213

Chain sequence(s)	A: AASAAQIQLKILALLADHPEGIAQAALVAQVSAALGASAAQVEEAIASLQEQHIIQIEDGVVSSVVVETA
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 globular. Max 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                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bdd0ed4e29df70b/tmp/folded.pdb                (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -3.0248
• Maximal score value: 2.3999
• Average score: -0.5385
• Total score value: -37.6961

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	-0.1860
2	A	A	-0.4180
3	S	A	-0.3573
4	A	A	-0.5656
5	A	A	-0.2369
6	Q	A	-0.7424
7	I	A	0.0000
8	Q	A	-0.0384
9	L	A	1.0290
10	K	A	0.0728
11	I	A	0.0000
12	L	A	0.5367
13	A	A	0.1361
14	L	A	-0.3446
15	L	A	0.0000
16	A	A	-1.0731
17	D	A	-2.0675
18	H	A	-1.7430
19	P	A	-1.2952
20	E	A	-2.1627
21	G	A	-1.2553
22	I	A	-0.1994
23	A	A	0.0056
24	Q	A	-0.3684
25	A	A	-0.0401
26	A	A	0.0251
27	L	A	0.0000
28	V	A	-0.2633
29	A	A	-0.2218
30	Q	A	-0.6712
31	V	A	0.0000
32	S	A	-0.3343
33	A	A	-0.1938
34	A	A	-0.1275
35	L	A	-0.1962
36	G	A	-0.3480
37	A	A	0.0000
38	S	A	-0.3900
39	A	A	-0.6127
40	A	A	-0.9529
41	Q	A	-1.3437
42	V	A	0.0000
43	E	A	-1.9121
44	E	A	-2.4742
45	A	A	0.0000
46	I	A	0.0000
47	A	A	-1.9080
48	S	A	-1.9066
49	L	A	0.0000
50	Q	A	-2.2833
51	E	A	-3.0248
52	Q	A	-2.6439
53	H	A	-1.8586
54	I	A	-0.2807
55	I	A	0.0000
56	Q	A	-0.8500
57	I	A	-0.6999
58	E	A	-2.3066
59	D	A	-2.3917
60	G	A	-1.2151
61	V	A	-0.5297
62	V	A	0.0000
63	S	A	-0.2075
64	S	A	0.8309
65	V	A	1.6733
66	V	A	2.3999
67	V	A	1.8661
68	E	A	-0.4067
69	T	A	-0.2615
70	A	A	-0.3614

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	0.2528	2.2334
4.5	0.1762	2.1234
5.0	0.0671	2.0185
5.5	-0.0562	1.9046
6.0	-0.1726	1.8058
6.5	-0.266	1.7425
7.0	-0.3314	1.7939
7.5	-0.3757	1.8667
8.0	-0.4081	1.9402
8.5	-0.4342	2.0134
9.0	-0.4549	2.0847