Project name: 178

Chain sequence(s)	A: ASLDAQLEAAVAGMTKQEVFDILLANFSVSKEEACVLLKSTDTVDLVKRFSALKSIPLSDIIEVIEASRS
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                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cc7ce3fe06c7624/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)

• Minimal score value: -2.8114
• Maximal score value: 0.653
• Average score: -0.911
• Total score value: -63.7677

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	-0.1947
2	S	A	-0.4255
3	L	A	-0.2299
4	D	A	-1.2680
5	A	A	-1.0720
6	Q	A	-1.3080
7	L	A	0.0000
8	E	A	-2.0806
9	A	A	-1.1958
10	A	A	0.0000
11	V	A	0.0000
12	A	A	-0.6312
13	G	A	-0.8175
14	M	A	-1.0478
15	T	A	-1.7934
16	K	A	-2.3290
17	Q	A	-2.5305
18	E	A	-2.7675
19	V	A	0.0000
20	F	A	-1.2866
21	D	A	-2.2102
22	I	A	-0.8979
23	L	A	0.0000
24	L	A	0.3090
25	A	A	-0.2875
26	N	A	-0.8828
27	F	A	0.0164
28	S	A	-0.0226
29	V	A	-0.3872
30	S	A	-1.2627
31	K	A	-2.4689
32	E	A	-2.4574
33	E	A	-1.0296
34	A	A	-0.4551
35	C	A	-0.3218
36	V	A	0.2220
37	L	A	0.0000
38	L	A	0.6530
39	K	A	-0.9074
40	S	A	0.0000
41	T	A	-1.0705
42	D	A	-1.6714
43	T	A	-1.7625
44	V	A	-1.3244
45	D	A	-1.6356
46	L	A	0.0000
47	V	A	0.0000
48	K	A	-1.2293
49	R	A	-0.7824
50	F	A	0.0000
51	S	A	-0.6507
52	A	A	-0.2070
53	L	A	0.2653
54	K	A	-0.1491
55	S	A	-0.1453
56	I	A	-0.3750
57	P	A	-0.8165
58	L	A	-1.0062
59	S	A	-1.3950
60	D	A	-2.3883
61	I	A	0.0000
62	I	A	0.0000
63	E	A	-2.8114
64	V	A	-1.8417
65	I	A	0.0000
66	E	A	-2.6488
67	A	A	-1.6666
68	S	A	-1.5641
69	R	A	-2.2012
70	S	A	-1.3213

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	-0.5686	1.5234
4.5	-0.6881	1.4102
5.0	-0.8369	1.2785
5.5	-0.9936	1.1395
6.0	-1.1329	0.9982
6.5	-1.2321	0.8561
7.0	-1.2846	0.7144
7.5	-1.3018	0.697
8.0	-1.2976	0.9382
8.5	-1.2775	1.1893
9.0	-1.239	1.4491