Project name: 184

Chain sequence(s)	A: SWTPAAVAAALAALQAAGFSQADASAILAVAKEKGYSPAAATAFAVAGRQSGASAQQVIDELKRLGPVVT
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 globular. Max 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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/501704e015256c4/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.5513
• Maximal score value: 2.608
• Average score: -0.6555
• Total score value: -45.8847

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	S	A	-0.2255
2	W	A	-0.1058
3	T	A	0.0482
4	P	A	-0.0282
5	A	A	0.1580
6	A	A	0.2862
7	V	A	0.3993
8	A	A	0.4084
9	A	A	0.2841
10	A	A	0.0000
11	L	A	0.0323
12	A	A	-0.0528
13	A	A	0.0820
14	L	A	0.0000
15	Q	A	-1.0270
16	A	A	-0.3980
17	A	A	-0.6848
18	G	A	-1.1997
19	F	A	0.0000
20	S	A	-1.2331
21	Q	A	-1.6318
22	A	A	-0.9794
23	D	A	-1.4138
24	A	A	0.0000
25	S	A	-0.5192
26	A	A	-0.4658
27	I	A	0.0000
28	L	A	0.0000
29	A	A	-0.9577
30	V	A	-1.5907
31	A	A	0.0000
32	K	A	-2.6296
33	E	A	-3.1003
34	K	A	-2.6058
35	G	A	-1.6569
36	Y	A	0.0000
37	S	A	-0.1475
38	P	A	0.0000
39	A	A	0.1817
40	A	A	0.5925
41	A	A	0.0000
42	T	A	0.4183
43	A	A	0.3334
44	F	A	0.3880
45	A	A	0.0000
46	V	A	-0.2533
47	A	A	-0.4149
48	G	A	-1.0526
49	R	A	-1.7809
50	Q	A	-1.8493
51	S	A	-1.2699
52	G	A	-1.3928
53	A	A	-1.4056
54	S	A	-1.6664
55	A	A	-1.7244
56	Q	A	-2.4464
57	Q	A	-2.8445
58	V	A	0.0000
59	I	A	-2.3343
60	D	A	-3.5513
61	E	A	-2.7456
62	L	A	0.0000
63	K	A	-3.1823
64	R	A	-2.8448
65	L	A	-0.7320
66	G	A	0.0000
67	P	A	0.2999
68	V	A	2.6080
69	V	A	2.5546
70	T	A	1.1851

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.2037	2.9886
4.5	-0.2412	2.9886
5.0	-0.287	2.9886
5.5	-0.3349	2.9886
6.0	-0.3755	2.9886
6.5	-0.401	2.9886
7.0	-0.4107	2.9886
7.5	-0.4081	2.9886
8.0	-0.3967	2.9886
8.5	-0.3785	2.9886
9.0	-0.3524	2.9886