Project name: 3f4cf51224f177

Chain sequence(s)	A: PSRAEVAAALRTVCAHPPDADGVGTVTPAGLAAVALLNTLPPAEQAVCADILAIADPAQRQAAIDAYAAA
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.         (00:00:01)
[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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f4cf51224f177/tmp/folded.pdb                 (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -2.2603
• Maximal score value: 2.3927
• Average score: -0.4218
• Total score value: -29.528

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	P	A	-0.8042
2	S	A	-1.0946
3	R	A	-1.4273
4	A	A	-1.2886
5	E	A	-1.8299
6	V	A	0.0000
7	A	A	0.0000
8	A	A	-0.9759
9	A	A	0.0000
10	L	A	0.0000
11	R	A	-0.9932
12	T	A	0.2088
13	V	A	1.0324
14	C	A	-0.0028
15	A	A	-0.1621
16	H	A	-0.2130
17	P	A	-0.5626
18	P	A	-1.1688
19	D	A	-2.2603
20	A	A	-1.6221
21	D	A	-2.1244
22	G	A	-1.2706
23	V	A	0.2543
24	G	A	-0.1819
25	T	A	0.5802
26	V	A	2.0468
27	T	A	1.0913
28	P	A	0.8018
29	A	A	0.9053
30	G	A	1.4879
31	L	A	2.3927
32	A	A	1.1424
33	A	A	0.0000
34	V	A	1.5335
35	A	A	0.7604
36	L	A	0.3396
37	L	A	-0.1072
38	N	A	-0.9720
39	T	A	-0.6190
40	L	A	0.0000
41	P	A	-0.7932
42	P	A	-0.7091
43	A	A	-0.2927
44	E	A	-0.7398
45	Q	A	-1.0422
46	A	A	-0.4043
47	V	A	0.0310
48	C	A	0.0000
49	A	A	-0.4367
50	D	A	-1.2840
51	I	A	0.0000
52	L	A	0.2129
53	A	A	-0.1654
54	I	A	-0.5831
55	A	A	-0.6532
56	D	A	-2.0104
57	P	A	-1.4072
58	A	A	-1.3086
59	Q	A	-1.9837
60	R	A	-1.8237
61	Q	A	-1.8770
62	A	A	-1.3547
63	A	A	-1.1799
64	I	A	0.0000
65	D	A	-2.0894
66	A	A	-0.9074
67	Y	A	0.0000
68	A	A	-0.9688
69	A	A	-0.4222
70	A	A	-0.2321

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	1.1081	4.0294
4.5	1.0134	4.0294
5.0	0.9032	4.0294
5.5	0.7881	4.0294
6.0	0.6741	4.0294
6.5	0.5642	4.0294
7.0	0.4608	4.0294
7.5	0.3643	4.0294
8.0	0.2768	4.0294
8.5	0.2034	4.0294
9.0	0.1503	4.0294