Project name: 34r

Chain sequence(s)	A: ASPAALQALILQVLAAASGPMTAAQIAAALKAQHGVDINANGVACLLIPLVEAGKVAAQPEGTSVLFSLA
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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eaaa4e4c0f0cbe/tmp/folded.pdb                 (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:49)

• Minimal score value: -2.8906
• Maximal score value: 1.4951
• Average score: -0.6108
• Total score value: -42.7564

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	0.0134
2	S	A	-0.2216
3	P	A	-0.1279
4	A	A	-0.0165
5	A	A	0.0638
6	L	A	0.1718
7	Q	A	0.0528
8	A	A	0.0510
9	L	A	-0.1211
10	I	A	0.0000
11	L	A	-0.1232
12	Q	A	-0.8268
13	V	A	0.0000
14	L	A	0.0000
15	A	A	-0.0806
16	A	A	-0.2225
17	A	A	-0.1774
18	S	A	-0.3384
19	G	A	-0.3070
20	P	A	-0.3583
21	M	A	-0.3563
22	T	A	-0.4636
23	A	A	-0.5193
24	A	A	-0.8256
25	Q	A	-1.1566
26	I	A	0.0000
27	A	A	0.0000
28	A	A	-1.5384
29	A	A	-1.3362
30	L	A	0.0000
31	K	A	-2.8906
32	A	A	-1.7546
33	Q	A	-2.0385
34	H	A	-1.8535
35	G	A	-1.9879
36	V	A	-1.8173
37	D	A	-2.5105
38	I	A	-1.7022
39	N	A	-2.2068
40	A	A	-1.2158
41	N	A	-1.4407
42	G	A	-0.7563
43	V	A	0.0000
44	A	A	0.2062
45	C	A	0.8718
46	L	A	0.8027
47	L	A	0.0000
48	I	A	1.4951
49	P	A	0.0041
50	L	A	-0.1726
51	V	A	-0.2983
52	E	A	-1.5987
53	A	A	-1.1625
54	G	A	-1.5004
55	K	A	-1.7500
56	V	A	0.0000
57	A	A	-0.2759
58	A	A	-0.1697
59	Q	A	-1.5009
60	P	A	-1.3682
61	E	A	-1.8856
62	G	A	-1.2799
63	T	A	-0.6444
64	S	A	-0.6433
65	V	A	-0.4418
66	L	A	-0.6170
67	F	A	0.0000
68	S	A	-0.0027
69	L	A	0.2608
70	A	A	-0.1460

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	0.3399	3.6293
4.5	0.3062	3.5911
5.0	0.2642	3.5181
5.5	0.2209	3.4149
6.0	0.1862	3.2989
6.5	0.1689	3.1881
7.0	0.1715	3.1007
7.5	0.1901	3.0487
8.0	0.219	3.0256
8.5	0.255	3.0172
9.0	0.2972	3.0144