Project name: afe9d59f02da113

Chain sequence(s)	A: HMETPPLGDRIRARRVGRGMTLAAVAESAGLSLPYVSNLERGRGNPTLEALQAIARALDMPLSELVA
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/afe9d59f02da113/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -3.264
• Maximal score value: 0.7729
• Average score: -0.7914
• Total score value: -53.0212

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	-0.9952
2	M	A	-0.3351
3	E	A	-1.6586
4	T	A	-0.8219
5	P	A	-0.6949
6	P	A	-0.9684
7	L	A	-0.7652
8	G	A	0.0000
9	D	A	-2.1332
10	R	A	-1.0709
11	I	A	0.0000
12	R	A	-1.2498
13	A	A	-0.7870
14	R	A	-1.3457
15	R	A	-0.7558
16	V	A	0.6201
17	G	A	-0.6222
18	R	A	-1.4230
19	G	A	-0.5448
20	M	A	-0.1477
21	T	A	0.2638
22	L	A	0.3918
23	A	A	-0.0735
24	A	A	-0.4909
25	V	A	0.0000
26	A	A	0.0000
27	E	A	-1.7829
28	S	A	-1.3225
29	A	A	0.0000
30	G	A	-0.9171
31	L	A	-0.2269
32	S	A	-0.0569
33	L	A	0.4476
34	P	A	0.1927
35	Y	A	-0.3104
36	V	A	0.0000
37	S	A	-0.8788
38	N	A	-2.0960
39	L	A	0.0000
40	E	A	0.0000
41	R	A	-3.1361
42	G	A	-2.8251
43	R	A	-3.2640
44	G	A	-2.4262
45	N	A	-1.8471
46	P	A	-1.1160
47	T	A	-0.4687
48	L	A	0.2070
49	E	A	-1.5278
50	A	A	0.0000
51	L	A	0.0000
52	Q	A	-1.8935
53	A	A	-1.6821
54	I	A	0.0000
55	A	A	0.0000
56	R	A	-2.7872
57	A	A	0.0000
58	L	A	0.0000
59	D	A	-2.6633
60	M	A	-1.9401
61	P	A	-1.3812
62	L	A	-0.7087
63	S	A	-0.5966
64	E	A	-1.2790
65	L	A	0.0000
66	V	A	0.7729
67	A	A	0.1009

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3726	2.1143
4.5	-0.4422	2.1143
5.0	-0.5343	2.1143
5.5	-0.6355	2.1143
6.0	-0.733	2.1143
6.5	-0.817	2.1143
7.0	-0.8823	2.1143
7.5	-0.9308	2.1143
8.0	-0.9687	2.1143
8.5	-0.9991	2.1142
9.0	-1.021	2.114