Project name: 3ddc73253602778

Chain sequence(s)	A: HMSVDLSFAIGRTGFAESVLRPSGIVRIDGARMDAISQGGYIQAGTKVKVLRLEGGSIVVEPYNEE
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ddc73253602778/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -3.2921
• Maximal score value: 1.9204
• Average score: -0.7226
• Total score value: -47.6907

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	-0.3235
2	M	A	0.7296
3	S	A	0.4081
4	V	A	1.2513
5	D	A	-0.3225
6	L	A	0.6609
7	S	A	0.8394
8	F	A	1.9204
9	A	A	0.0000
10	I	A	1.5743
11	G	A	0.2062
12	R	A	-0.4312
13	T	A	-0.8307
14	G	A	0.0000
15	F	A	-0.3985
16	A	A	0.0000
17	E	A	-0.9058
18	S	A	-0.3128
19	V	A	-0.0169
20	L	A	0.0000
21	R	A	-1.8435
22	P	A	-1.2838
23	S	A	-0.9662
24	G	A	-0.6870
25	I	A	-0.7165
26	V	A	0.0000
27	R	A	-2.4105
28	I	A	0.0000
29	D	A	-2.4947
30	G	A	-1.9113
31	A	A	-1.9016
32	R	A	-2.7616
33	M	A	-1.8868
34	D	A	-2.1064
35	A	A	0.0000
36	I	A	-0.8728
37	S	A	0.0000
38	Q	A	-1.5666
39	G	A	-1.2650
40	G	A	-1.0861
41	Y	A	-0.3835
42	I	A	0.0000
43	Q	A	-1.0519
44	A	A	-0.3587
45	G	A	-0.7247
46	T	A	-0.7288
47	K	A	-1.2577
48	V	A	0.0000
49	K	A	-1.0372
50	V	A	0.0000
51	L	A	0.0004
52	R	A	-0.4228
53	L	A	-0.5335
54	E	A	-1.8594
55	G	A	-1.3529
56	G	A	-1.3582
57	S	A	-1.3761
58	I	A	0.0000
59	V	A	0.0000
60	V	A	0.0000
61	E	A	-1.5514
62	P	A	-1.3658
63	Y	A	-1.4186
64	N	A	-2.8644
65	E	A	-3.2921
66	E	A	-3.0413

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	-0.3652	4.1614
4.5	-0.4487	4.068
5.0	-0.5506	3.9688
5.5	-0.6583	3.8677
6.0	-0.7587	3.7661
6.5	-0.8412	3.6646
7.0	-0.9018	3.5641
7.5	-0.9446	3.467
8.0	-0.9749	3.3791
8.5	-0.993	3.311
9.0	-0.9962	3.2706