Project name: 781

Chain sequence(s)	A: ATSALIKALIQEGHDLCEQLGEEAFPVVDAVVAKYDPGVPGQPQVVTAARLIAFIQEVNAALKAKLASLS
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ad04e958b4f6e4/tmp/folded.pdb                 (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)

• Minimal score value: -3.6822
• Maximal score value: 2.196
• Average score: -0.6354
• Total score value: -44.4788

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	0.0393
2	T	A	0.0250
3	S	A	-0.2869
4	A	A	-0.0718
5	L	A	0.3911
6	I	A	-0.2184
7	K	A	-1.4705
8	A	A	-0.9044
9	L	A	-0.8938
10	I	A	-1.0249
11	Q	A	-2.3618
12	E	A	-2.5805
13	G	A	-2.2763
14	H	A	-2.8995
15	D	A	-3.5902
16	L	A	-2.5396
17	C	A	-2.4884
18	E	A	-3.6822
19	Q	A	-2.9134
20	L	A	0.0000
21	G	A	-2.2429
22	E	A	-2.3704
23	E	A	-1.9340
24	A	A	0.0000
25	F	A	0.5452
26	P	A	-0.2139
27	V	A	0.0410
28	V	A	0.4958
29	D	A	-0.7538
30	A	A	-0.2573
31	V	A	0.0000
32	V	A	0.1912
33	A	A	-0.7528
34	K	A	-1.6783
35	Y	A	-0.9703
36	D	A	-1.7442
37	P	A	-0.9340
38	G	A	-0.3813
39	V	A	0.5308
40	P	A	-0.2672
41	G	A	-0.9543
42	Q	A	-1.2388
43	P	A	-0.6892
44	Q	A	-0.1808
45	V	A	1.7237
46	V	A	2.1960
47	T	A	1.0894
48	A	A	0.4668
49	A	A	0.1267
50	R	A	-0.0918
51	L	A	0.4472
52	I	A	0.1228
53	A	A	-0.3221
54	F	A	-0.0538
55	I	A	-0.1169
56	Q	A	-1.0767
57	E	A	-0.6583
58	V	A	-0.1409
59	N	A	0.0000
60	A	A	-0.8136
61	A	A	-0.5394
62	L	A	0.0000
63	K	A	-1.2353
64	A	A	-0.5434
65	K	A	-0.6667
66	L	A	-0.2845
67	A	A	-0.0096
68	S	A	0.1561
69	L	A	0.8368
70	S	A	0.4154

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	0.2315	4.9325
4.5	0.139	4.6622
5.0	0.0295	4.3236
5.5	-0.0781	3.963
6.0	-0.1673	3.6236
6.5	-0.2258	3.3421
7.0	-0.2506	3.1323
7.5	-0.2487	2.9772
8.0	-0.2299	2.8526
8.5	-0.1981	2.7495
9.0	-0.1512	2.674