Project name: 52c60a728f751da

Chain sequence(s)	A: HMGSQVAQHARVEHFAPGRIILRASSSAWAQQLRLLMPGIERAVAGALEPGAGAVEIRVLGP
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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/52c60a728f751da/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:07)

• Minimal score value: -2.5208
• Maximal score value: 1.5466
• Average score: -0.7636
• Total score value: -47.3443

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	-1.1655
2	M	A	-0.6131
3	G	A	-1.0419
4	S	A	-1.3256
5	Q	A	-1.6962
6	V	A	-1.1233
7	A	A	-1.1621
8	Q	A	-2.0624
9	H	A	-1.5813
10	A	A	0.0000
11	R	A	-1.6155
12	V	A	0.5423
13	E	A	-0.4979
14	H	A	-0.2791
15	F	A	1.5466
16	A	A	0.2572
17	P	A	-0.3126
18	G	A	-0.6577
19	R	A	-1.0135
20	I	A	0.1194
21	I	A	-0.2996
22	L	A	-0.3187
23	R	A	-1.2264
24	A	A	0.0000
25	S	A	-0.9734
26	S	A	-0.5741
27	S	A	-0.6132
28	A	A	-0.5167
29	W	A	-0.6339
30	A	A	0.0000
31	Q	A	-1.0916
32	Q	A	-0.4572
33	L	A	0.0000
34	R	A	-0.9533
35	L	A	0.7770
36	L	A	0.3721
37	M	A	-0.6692
38	P	A	-0.9103
39	G	A	-1.1126
40	I	A	-0.8871
41	E	A	-2.0324
42	R	A	-2.5208
43	A	A	-1.1973
44	V	A	-0.6286
45	A	A	-1.2313
46	G	A	-1.1825
47	A	A	-0.6668
48	L	A	-0.6477
49	E	A	-1.9703
50	P	A	-1.3642
51	G	A	-1.1228
52	A	A	-0.9703
53	G	A	-0.8768
54	A	A	-0.5649
55	V	A	-0.8502
56	E	A	-1.4597
57	I	A	-0.9789
58	R	A	-1.6245
59	V	A	0.0000
60	L	A	-0.7246
61	G	A	-0.4371
62	P	A	-0.5222

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	-0.569	3.2954
4.5	-0.6045	3.2776
5.0	-0.6492	3.2577
5.5	-0.6929	3.2524
6.0	-0.7283	3.2874
6.5	-0.7495	3.3758
7.0	-0.756	3.485
7.5	-0.7555	3.5645
8.0	-0.7543	3.6027
8.5	-0.7537	3.6171
9.0	-0.7534	3.6219