Project name: cde76233462322f

Chain sequence(s)	A: HMGETLVKVPELTGRSSTDAQLLAKKLGLSIGRVDTLASLNPRGTVVRQNLTPNSEVSKGTPIVIAISTGP
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cde76233462322f/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)

• Minimal score value: -2.4618
• Maximal score value: 0.8185
• Average score: -0.9561
• Total score value: -67.8798

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	-0.8600
2	M	A	-0.0996
3	G	A	-1.0519
4	E	A	-2.0223
5	T	A	-1.2368
6	L	A	-1.0320
7	V	A	-1.4422
8	K	A	-2.3907
9	V	A	0.0000
10	P	A	0.0000
11	E	A	-1.9644
12	L	A	0.0000
13	T	A	-1.4932
14	G	A	-1.5532
15	R	A	-1.8891
16	S	A	-1.4030
17	S	A	-0.7409
18	T	A	-0.6548
19	D	A	-1.3890
20	A	A	0.0000
21	Q	A	-0.7883
22	L	A	0.0262
23	L	A	-0.7411
24	A	A	0.0000
25	K	A	-2.0840
26	K	A	-1.8898
27	L	A	-1.2563
28	G	A	-1.6155
29	L	A	0.0000
30	S	A	-1.1485
31	I	A	-0.3141
32	G	A	-0.8336
33	R	A	-1.5758
34	V	A	-0.1759
35	D	A	-0.6955
36	T	A	-0.1844
37	L	A	0.0591
38	A	A	0.2302
39	S	A	0.3069
40	L	A	0.8185
41	N	A	-0.5846
42	P	A	-1.3302
43	R	A	-1.9510
44	G	A	-1.3840
45	T	A	-1.5333
46	V	A	0.0000
47	V	A	0.0000
48	R	A	-2.1943
49	Q	A	-1.6005
50	N	A	-1.7891
51	L	A	-1.1514
52	T	A	-1.2082
53	P	A	-1.7505
54	N	A	-2.3373
55	S	A	-1.7589
56	E	A	-2.4618
57	V	A	-1.5303
58	S	A	-1.6778
59	K	A	-2.3664
60	G	A	-1.4380
61	T	A	-0.7094
62	P	A	-0.9567
63	I	A	0.0000
64	V	A	-0.9748
65	I	A	0.0000
66	A	A	0.0000
67	I	A	-0.6825
68	S	A	0.0000
69	T	A	-0.5606
70	G	A	-0.7462
71	P	A	-0.1170

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	-0.8875	2.2674
4.5	-0.9416	2.2674
5.0	-1.0074	2.2674
5.5	-1.0693	2.2674
6.0	-1.1092	2.2674
6.5	-1.1139	2.2674
7.0	-1.0846	2.2674
7.5	-1.0334	2.2674
8.0	-0.9715	2.2674
8.5	-0.9034	2.2674
9.0	-0.8294	2.2674