Project name: 18t

Chain sequence(s)	A: LTTAEELAIEKQVHPLMLTLLDILDGRELTSLSESELQSVVSTCDQILALDPGNKWASSVKSQASALLAA
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5450f0390ce00fc/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -3.265
• Maximal score value: 1.0212
• Average score: -0.9568
• Total score value: -66.9791

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	L	A	0.8464
2	T	A	-0.0537
3	T	A	-0.3983
4	A	A	-0.6271
5	E	A	-1.5624
6	E	A	-2.0694
7	L	A	-1.0976
8	A	A	-1.5756
9	I	A	-1.8794
10	E	A	-3.2650
11	K	A	-3.2359
12	Q	A	-2.3600
13	V	A	0.0000
14	H	A	-1.8692
15	P	A	-0.6940
16	L	A	-0.3987
17	M	A	0.2570
18	L	A	1.0212
19	T	A	0.1939
20	L	A	0.0000
21	L	A	0.5316
22	D	A	-1.2941
23	I	A	-0.7399
24	L	A	-1.3039
25	D	A	-2.5395
26	G	A	-1.9931
27	R	A	-2.1997
28	E	A	-2.4774
29	L	A	-1.3250
30	T	A	-0.9778
31	S	A	-1.1153
32	L	A	0.0000
33	S	A	-1.3434
34	E	A	-2.2478
35	S	A	-1.7079
36	E	A	-1.5059
37	L	A	0.0000
38	Q	A	-1.8155
39	S	A	-1.2978
40	V	A	0.0000
41	V	A	-1.2625
42	S	A	-1.3513
43	T	A	-0.9927
44	C	A	0.0000
45	D	A	-2.2603
46	Q	A	-1.6952
47	I	A	0.0000
48	L	A	-1.1771
49	A	A	-0.7181
50	L	A	-0.8912
51	D	A	-1.6070
52	P	A	-1.1526
53	G	A	-1.1640
54	N	A	-1.2565
55	K	A	-1.8597
56	W	A	-0.5769
57	A	A	0.0000
58	S	A	-1.3603
59	S	A	-0.9740
60	V	A	0.0000
61	K	A	-1.4551
62	S	A	-0.8837
63	Q	A	-1.0726
64	A	A	0.0000
65	S	A	-0.3671
66	A	A	0.0081
67	L	A	0.1539
68	L	A	0.1439
69	A	A	0.4495
70	A	A	0.4636

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	-0.3107	2.6942
4.5	-0.4348	2.4579
5.0	-0.5934	2.1603
5.5	-0.7601	1.8348
6.0	-0.9107	1.7694
6.5	-1.0276	1.6981
7.0	-1.1033	1.6214
7.5	-1.1449	1.6214
8.0	-1.1658	1.6214
8.5	-1.1726	1.6214
9.0	-1.1636	1.6214