Project name: 74a968484fbbd71

Chain sequence(s)	A: HMGPMVTSLDNGAFLVNARALTSDLERALGLHLSEIETYKEVDTVGGLIFTISGKIPNVNEVRDEV
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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/74a968484fbbd71/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)

• Minimal score value: -3.6566
• Maximal score value: 2.204
• Average score: -0.5338
• Total score value: -35.2329

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	-0.5521
2	M	A	0.4981
3	G	A	0.0369
4	P	A	0.2888
5	M	A	0.2991
6	V	A	0.8941
7	T	A	1.0389
8	S	A	0.2301
9	L	A	-0.3973
10	D	A	-2.2453
11	N	A	-2.1155
12	G	A	-1.1344
13	A	A	-0.0122
14	F	A	1.3011
15	L	A	2.2040
16	V	A	1.1776
17	N	A	-0.0760
18	A	A	-0.3955
19	R	A	-1.8223
20	A	A	0.0000
21	L	A	-0.4622
22	T	A	0.0000
23	S	A	-1.0393
24	D	A	-1.1986
25	L	A	0.0000
26	E	A	-1.0827
27	R	A	-2.1526
28	A	A	-0.6511
29	L	A	-0.0660
30	G	A	-0.6230
31	L	A	-0.1261
32	H	A	-1.3375
33	L	A	-0.9355
34	S	A	-2.3685
35	E	A	-2.4549
36	I	A	-1.6624
37	E	A	-2.7060
38	T	A	-1.4996
39	Y	A	-1.8681
40	K	A	-3.6566
41	E	A	-3.1760
42	V	A	-1.8715
43	D	A	-2.4625
44	T	A	-1.2356
45	V	A	0.0000
46	G	A	0.1972
47	G	A	0.2305
48	L	A	0.0000
49	I	A	1.9083
50	F	A	2.1027
51	T	A	1.2030
52	I	A	0.9972
53	S	A	0.5952
54	G	A	0.1886
55	K	A	0.1423
56	I	A	1.6530
57	P	A	0.2647
58	N	A	-0.5726
59	V	A	0.6650
60	N	A	-0.9911
61	E	A	-0.8958
62	V	A	-0.4806
63	R	A	-2.4937
64	D	A	-2.7273
65	E	A	-2.0314
66	V	A	0.2301

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	-0.1869	4.3407
4.5	-0.3055	4.3417
5.0	-0.4505	4.3449
5.5	-0.5986	4.3545
6.0	-0.7287	4.3796
6.5	-0.825	4.4323
7.0	-0.8844	4.5141
7.5	-0.9174	4.614
8.0	-0.9346	4.7215
8.5	-0.9381	4.8315
9.0	-0.9252	4.942