Project name: 21a97ea697a83ad

Chain sequence(s)	A: HMRMTEQQSDRLENELEELVTSALDGRASAHDVQKLETLLIDSEKNRRAYLDRVGFEGALEGAVKAGVL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/21a97ea697a83ad/tmp/folded.pdb                (00:04:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:39)

• Minimal score value: -4.4968
• Maximal score value: 2.5304
• Average score: -1.4168
• Total score value: -97.7594

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	-0.8508
2	M	A	-0.1409
3	R	A	-1.9211
4	M	A	-1.1325
5	T	A	-1.9315
6	E	A	-3.6784
7	Q	A	-3.7197
8	Q	A	-3.4964
9	S	A	-3.2395
10	D	A	-4.4968
11	R	A	-4.3529
12	L	A	-2.7977
13	E	A	-3.6744
14	N	A	-3.5143
15	E	A	-3.1482
16	L	A	0.0000
17	E	A	-2.7565
18	E	A	-2.8001
19	L	A	-2.0622
20	V	A	0.0000
21	T	A	-1.6119
22	S	A	-1.7733
23	A	A	-1.1259
24	L	A	-0.9628
25	D	A	-2.2538
26	G	A	-1.9961
27	R	A	-2.4926
28	A	A	-1.6833
29	S	A	-1.1748
30	A	A	-0.9946
31	H	A	-1.8489
32	D	A	-1.9757
33	V	A	-1.1894
34	Q	A	-2.3550
35	K	A	-2.2373
36	L	A	0.0000
37	E	A	-1.9591
38	T	A	-1.0860
39	L	A	-1.1101
40	L	A	-1.2670
41	I	A	0.2612
42	D	A	-1.6493
43	S	A	-2.1359
44	E	A	-3.3620
45	K	A	-3.5882
46	N	A	0.0000
47	R	A	-2.6805
48	R	A	-3.1541
49	A	A	-2.2266
50	Y	A	-0.8928
51	L	A	-0.1623
52	D	A	-1.4236
53	R	A	-0.7257
54	V	A	0.1929
55	G	A	-0.0917
56	F	A	0.8057
57	E	A	-0.5630
58	G	A	-0.6141
59	A	A	-0.1412
60	L	A	0.4494
61	E	A	-1.4889
62	G	A	-0.6458
63	A	A	0.6367
64	V	A	1.2475
65	K	A	-0.9161
66	A	A	0.1396
67	G	A	0.7681
68	V	A	2.5304
69	L	A	2.4824

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	-1.1623	4.4191
4.5	-1.3379	4.2084
5.0	-1.562	3.9446
5.5	-1.7978	3.6626
6.0	-2.0124	3.392
6.5	-2.1799	3.1596
7.0	-2.2887	2.9779
7.5	-2.3512	2.8343
8.0	-2.3867	2.8395
8.5	-2.4034	2.9249
9.0	-2.3983	3.0106