Project name: 5eb5463bc53d97

Chain sequence(s)	A: HMGLAGLSDDPVIRALYEERLLLQEQIEGLRATRGGTDPASYDAELEKLLVAMALKTREIRTVEGDA
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                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5eb5463bc53d97/tmp/folded.pdb                 (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:08)

• Minimal score value: -3.4365
• Maximal score value: 1.1427
• Average score: -1.3407
• Total score value: -89.8258

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	H	A	-0.4030
2	M	A	0.6700
3	G	A	0.4393
4	L	A	1.1427
5	A	A	0.2861
6	G	A	-0.3533
7	L	A	-0.1906
8	S	A	-1.0353
9	D	A	-2.1684
10	D	A	-1.4657
11	P	A	-0.6144
12	V	A	0.8177
13	I	A	0.0000
14	R	A	-1.9239
15	A	A	-0.9019
16	L	A	-0.7473
17	Y	A	-0.8940
18	E	A	-1.8508
19	E	A	-1.8729
20	R	A	-1.1402
21	L	A	-0.3456
22	L	A	-0.5793
23	L	A	-0.9323
24	Q	A	-1.9465
25	E	A	-3.0157
26	Q	A	-2.6562
27	I	A	0.0000
28	E	A	-3.3452
29	G	A	-2.6954
30	L	A	-2.5527
31	R	A	-2.9580
32	A	A	-1.8528
33	T	A	-1.9840
34	R	A	-3.1561
35	G	A	-2.0409
36	G	A	-1.6934
37	T	A	-2.2129
38	D	A	-2.6413
39	P	A	-2.0141
40	A	A	-1.3797
41	S	A	-1.7712
42	Y	A	-2.6852
43	D	A	-3.4365
44	A	A	-2.4058
45	E	A	-2.9348
46	L	A	-2.5950
47	E	A	-2.8300
48	K	A	-2.5514
49	L	A	-1.0644
50	L	A	0.1025
51	V	A	0.9374
52	A	A	0.2786
53	M	A	0.2689
54	A	A	0.6254
55	L	A	0.8022
56	K	A	-0.5916
57	T	A	-1.2475
58	R	A	-2.5516
59	E	A	-2.2445
60	I	A	0.0000
61	R	A	-2.7035
62	T	A	-1.8608
63	V	A	-0.4603
64	E	A	-1.2743
65	G	A	-1.6120
66	D	A	-2.4656
67	A	A	-1.3468

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	-0.6323	1.9811
4.5	-0.8177	1.9387
5.0	-1.0577	1.8935
5.5	-1.3172	1.8559
6.0	-1.5617	1.8328
6.5	-1.762	1.8184
7.0	-1.9054	1.7976
7.5	-2.0027	1.7645
8.0	-2.0726	1.7248
8.5	-2.1221	1.6866
9.0	-2.148	1.6574