Project name: AB18-PrD

Chain sequence(s)	A: QSSPGTMMQQTPCYSFAPPNTSLNSPSPNYQKYTYGQSSMSPLPQMPIQTLQDNKSSYGGMSQYN
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9d2e6800a9c3bfe/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)

• Minimal score value: -2.7076
• Maximal score value: 1.6735
• Average score: -0.3293
• Total score value: -21.4042

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	Q	A	-1.3673
2	S	A	-0.7888
3	S	A	-0.4176
4	P	A	-0.3319
5	G	A	-0.3719
6	T	A	-0.4616
7	M	A	0.3572
8	M	A	0.2388
9	Q	A	-1.1770
10	Q	A	-1.0855
11	T	A	-0.3057
12	P	A	-0.0281
13	C	A	0.2548
14	Y	A	1.4155
15	S	A	1.1627
16	F	A	1.6735
17	A	A	0.7333
18	P	A	0.3246
19	P	A	-0.1609
20	N	A	-0.5576
21	T	A	-0.3854
22	S	A	-0.2042
23	L	A	0.6434
24	N	A	-0.1732
25	S	A	-0.2795
26	P	A	-0.1709
27	S	A	-0.3040
28	P	A	-0.5539
29	N	A	-0.2915
30	Y	A	0.3453
31	Q	A	-1.0287
32	K	A	-1.3479
33	Y	A	0.0290
34	T	A	0.0478
35	Y	A	0.4256
36	G	A	-0.2492
37	Q	A	-0.8955
38	S	A	-0.5175
39	S	A	-0.0460
40	M	A	0.2691
41	S	A	-0.5287
42	P	A	-0.4105
43	L	A	0.1432
44	P	A	-0.4289
45	Q	A	-0.6367
46	M	A	0.5698
47	P	A	0.5723
48	I	A	1.3381
49	Q	A	-0.7756
50	T	A	-0.6785
51	L	A	-0.0145
52	Q	A	-2.1419
53	D	A	-2.7076
54	N	A	-1.9539
55	K	A	-2.6105
56	S	A	-1.7937
57	S	A	-1.0631
58	Y	A	-0.4198
59	G	A	-0.7036
60	G	A	-0.4272
61	M	A	0.7211
62	S	A	-0.2645
63	Q	A	-0.7617
64	Y	A	0.1239
65	N	A	-0.9710

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	0.6791	4.4142
4.5	0.6584	4.4142
5.0	0.6376	4.4142
5.5	0.6236	4.4142
6.0	0.6237	4.4142
6.5	0.6399	4.4142
7.0	0.6664	4.4142
7.5	0.6978	4.4141
8.0	0.7316	4.414
8.5	0.7682	4.4137
9.0	0.8089	4.4127