Project name: 841ed3a551685b4

Chain sequence(s)	A: HMDASLEFRILEDPPARLDKALSRDVPEAASLSRTRLARLMEEGAVRINGTVAENPKAKVAEGDLVQIVLA
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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/841ed3a551685b4/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)

• Minimal score value: -4.2695
• Maximal score value: 0.0442
• Average score: -1.5065
• Total score value: -106.9622

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	-0.9455
2	M	A	-0.2474
3	D	A	-1.3194
4	A	A	-0.6118
5	S	A	-0.4903
6	L	A	-0.6914
7	E	A	-1.9768
8	F	A	-1.3419
9	R	A	-2.4805
10	I	A	0.0000
11	L	A	-1.5638
12	E	A	-3.0622
13	D	A	-2.8819
14	P	A	-2.5268
15	P	A	-2.2133
16	A	A	-1.9698
17	R	A	-3.1143
18	L	A	0.0000
19	D	A	-2.6453
20	K	A	-2.4592
21	A	A	0.0000
22	L	A	0.0000
23	S	A	-1.7188
24	R	A	-1.9419
25	D	A	0.0000
26	V	A	-1.4414
27	P	A	-1.1909
28	E	A	-1.9608
29	A	A	-0.8208
30	A	A	-0.5565
31	S	A	-1.0989
32	L	A	-1.2382
33	S	A	-1.8268
34	R	A	-2.9003
35	T	A	-2.2708
36	R	A	-3.1340
37	L	A	0.0000
38	A	A	-2.7580
39	R	A	-3.8584
40	L	A	0.0000
41	M	A	0.0000
42	E	A	-4.2695
43	E	A	-3.5536
44	G	A	-2.3520
45	A	A	-1.2034
46	V	A	0.0000
47	R	A	-0.8348
48	I	A	-0.9051
49	N	A	-1.5021
50	G	A	-0.7797
51	T	A	-0.3738
52	V	A	-0.0064
53	A	A	0.0000
54	E	A	-3.2338
55	N	A	-3.0959
56	P	A	-3.0175
57	K	A	-3.4767
58	A	A	-2.6989
59	K	A	-2.7013
60	V	A	0.0000
61	A	A	-2.0245
62	E	A	-2.9789
63	G	A	-2.0715
64	D	A	-1.4818
65	L	A	-1.5717
66	V	A	0.0000
67	Q	A	-1.1924
68	I	A	0.0000
69	V	A	-0.2189
70	L	A	0.0442
71	A	A	-0.2041

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	-1.603	0.82
4.5	-1.7197	0.7122
5.0	-1.8736	0.5957
5.5	-2.036	0.4859
6.0	-2.1798	0.3849
6.5	-2.2841	0.2805
7.0	-2.3382	0.1633
7.5	-2.351	0.0368
8.0	-2.3403	0.0
8.5	-2.3163	0.0
9.0	-2.2818	0.0