Project name: 489cb87e8fd8dc

Chain sequence(s)	A: HMQDFTAGGEIYAIYNLLKVIYSFYDQNYASHHLKRALTSVLRSYLVEMNDDDITKIITSNHILAS
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/489cb87e8fd8dc/tmp/folded.pdb                 (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)

• Minimal score value: -3.9986
• Maximal score value: 2.6365
• Average score: -0.407
• Total score value: -26.8629

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	-1.1278
2	M	A	-0.1831
3	Q	A	-1.3471
4	D	A	-1.4458
5	F	A	0.7291
6	T	A	-0.0969
7	A	A	-0.5374
8	G	A	-0.4130
9	G	A	0.0552
10	E	A	0.2284
11	I	A	1.5482
12	Y	A	1.6782
13	A	A	0.0000
14	I	A	2.3556
15	Y	A	2.6365
16	N	A	0.0000
17	L	A	2.3704
18	L	A	2.5027
19	K	A	1.1236
20	V	A	0.0000
21	I	A	2.5189
22	Y	A	2.2534
23	S	A	0.0000
24	F	A	2.6076
25	Y	A	2.0980
26	D	A	0.3314
27	Q	A	-0.8461
28	N	A	-1.6812
29	Y	A	-0.8299
30	A	A	0.0000
31	S	A	-1.4771
32	H	A	-2.1015
33	H	A	-2.0912
34	L	A	0.0000
35	K	A	-2.0128
36	R	A	-2.6830
37	A	A	0.0000
38	L	A	-0.8454
39	T	A	-1.3858
40	S	A	-0.4052
41	V	A	0.0000
42	L	A	-0.7393
43	R	A	-2.2642
44	S	A	-0.2606
45	Y	A	0.6753
46	L	A	1.2136
47	V	A	0.4914
48	E	A	-1.6961
49	M	A	-2.0381
50	N	A	-3.3990
51	D	A	-3.9986
52	D	A	-3.5966
53	D	A	-2.7328
54	I	A	0.0000
55	T	A	-2.1060
56	K	A	-2.4168
57	I	A	-1.0673
58	I	A	-0.8785
59	T	A	-0.9397
60	S	A	-1.0942
61	N	A	-1.6251
62	H	A	-1.2135
63	I	A	-0.3342
64	L	A	-0.0267
65	A	A	-0.4166
66	S	A	0.0738

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	-0.3196	4.9507
4.5	-0.4001	4.9215
5.0	-0.4925	4.8923
5.5	-0.5804	4.8655
6.0	-0.6461	4.8449
6.5	-0.6842	4.8336
7.0	-0.7064	4.8309
7.5	-0.7228	4.8342
8.0	-0.7338	4.8435
8.5	-0.7339	4.8605
9.0	-0.7164	4.8834