Project name: 268

Chain sequence(s)	A: AAGVEELRGILTDAKEKGLSEADIIAIAAEKQRALSVPLEDAVAVVMDVLGLGEDQRNLVRAALATVPVA
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f0a711c12843ca7/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)

• Minimal score value: -3.8198
• Maximal score value: 2.106
• Average score: -1.1591
• Total score value: -81.1402

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	-0.7270
2	A	A	-1.0811
3	G	A	-1.5123
4	V	A	-1.8812
5	E	A	-3.1268
6	E	A	-3.0805
7	L	A	0.0000
8	R	A	-3.1728
9	G	A	-2.4462
10	I	A	-1.4993
11	L	A	0.0000
12	T	A	-2.6284
13	D	A	-3.1383
14	A	A	0.0000
15	K	A	-3.6154
16	E	A	-3.8198
17	K	A	-3.4456
18	G	A	-2.4843
19	L	A	-1.9760
20	S	A	-1.8191
21	E	A	-2.4041
22	A	A	-1.4702
23	D	A	-2.1439
24	I	A	0.0000
25	I	A	-0.9333
26	A	A	-1.0301
27	I	A	-0.7506
28	A	A	0.0000
29	A	A	-1.1776
30	E	A	-2.1328
31	K	A	-1.8208
32	Q	A	0.0000
33	R	A	-2.1684
34	A	A	-1.3132
35	L	A	-0.8860
36	S	A	-0.6835
37	V	A	0.0000
38	P	A	-0.9620
39	L	A	-0.9622
40	E	A	-1.7418
41	D	A	-1.5581
42	A	A	0.0000
43	V	A	0.0000
44	A	A	-1.4978
45	V	A	0.0000
46	V	A	0.0000
47	M	A	0.0000
48	D	A	-2.0868
49	V	A	0.0000
50	L	A	-1.1451
51	G	A	-1.1378
52	L	A	-1.3999
53	G	A	-2.3389
54	E	A	-3.3621
55	D	A	-3.1417
56	Q	A	-2.1631
57	R	A	-2.2229
58	N	A	-1.6487
59	L	A	0.2404
60	V	A	0.0000
61	R	A	-0.7674
62	A	A	0.1778
63	A	A	0.1727
64	L	A	0.0000
65	A	A	-0.0515
66	T	A	0.7077
67	V	A	1.6977
68	P	A	1.4526
69	V	A	2.1060
70	A	A	0.8613

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	-0.3901	3.4593
4.5	-0.5419	3.4593
5.0	-0.7288	3.4593
5.5	-0.9258	3.4593
6.0	-1.1062	3.4593
6.5	-1.2475	3.4593
7.0	-1.3438	3.4593
7.5	-1.4055	3.4593
8.0	-1.4452	3.4593
8.5	-1.4678	3.4593
9.0	-1.4698	3.4593