Project name: 1744

Chain sequence(s)	A: ASTAEIQAAILAILQTHGPQTSTQLSDLLLEEHGISINANGVACLLLKLQEQGKVVGEVSGTSVLWSLAA
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 partially or entirely disordered. Average 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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66103ace6fff3b/tmp/folded.pdb                 (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)

• Minimal score value: -3.2152
• Maximal score value: 0.8585
• Average score: -0.7646
• Total score value: -53.5247

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	-0.4618
2	S	A	-0.7345
3	T	A	-0.6617
4	A	A	-0.8855
5	E	A	-1.8259
6	I	A	-0.7599
7	Q	A	-0.8055
8	A	A	-0.4999
9	A	A	0.0000
10	I	A	0.0000
11	L	A	-0.0821
12	A	A	-0.4776
13	I	A	0.0000
14	L	A	0.0000
15	Q	A	-1.2327
16	T	A	-0.8994
17	H	A	-0.9935
18	G	A	-0.7487
19	P	A	-0.6316
20	Q	A	-0.5123
21	T	A	-0.2591
22	S	A	-0.8235
23	T	A	-1.1909
24	Q	A	-1.4412
25	L	A	0.0000
26	S	A	-1.5970
27	D	A	-2.5864
28	L	A	-1.8614
29	L	A	0.0000
30	L	A	-1.3051
31	E	A	-2.7503
32	E	A	-2.6264
33	H	A	-1.9657
34	G	A	-1.3112
35	I	A	-0.8680
36	S	A	-0.5656
37	I	A	-0.6838
38	N	A	-1.8364
39	A	A	-1.5044
40	N	A	-1.5412
41	G	A	-0.7737
42	V	A	0.0000
43	A	A	-0.3430
44	C	A	0.0526
45	L	A	0.0000
46	L	A	0.0000
47	L	A	-0.5702
48	K	A	-2.3975
49	L	A	0.0000
50	Q	A	-2.1704
51	E	A	-3.2152
52	Q	A	-3.1386
53	G	A	-2.1674
54	K	A	-1.8278
55	V	A	0.0000
56	V	A	0.5432
57	G	A	0.0788
58	E	A	-0.6956
59	V	A	0.8585
60	S	A	0.1832
61	G	A	-0.2145
62	T	A	0.0707
63	S	A	0.1396
64	V	A	0.5670
65	L	A	0.0830
66	W	A	0.0000
67	S	A	-0.1334
68	L	A	0.2211
69	A	A	0.0460
70	A	A	0.2091

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	-0.1955	1.4216
4.5	-0.2612	1.3926
5.0	-0.352	1.3563
5.5	-0.4543	1.3249
6.0	-0.5514	1.3061
6.5	-0.6293	1.2969
7.0	-0.6799	1.2926
7.5	-0.7033	1.2907
8.0	-0.7071	1.29
8.5	-0.6991	1.2898
9.0	-0.6824	1.366