Project name: 1560

Chain sequence(s)	A: SCCSGSSCSTCKGACTGCGSCTGCTTCTGSTDCANATTCTGSTSCTNATTCTGSSSCTSATACTSSSGCPGG
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f35e78d2fab679b/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)

• Minimal score value: -1.9057
• Maximal score value: 0.3096
• Average score: -0.5222
• Total score value: -37.5966

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	S	A	0.1141
2	C	A	0.3096
3	C	A	-0.2439
4	S	A	-0.4989
5	G	A	-0.8330
6	S	A	-0.7501
7	S	A	-0.7982
8	C	A	0.0000
9	S	A	-0.8268
10	T	A	-0.6385
11	C	A	0.0000
12	K	A	-1.7692
13	G	A	-0.7877
14	A	A	-0.2522
15	C	A	0.0000
16	T	A	-0.5444
17	G	A	-0.9321
18	C	A	0.0000
19	G	A	-0.8329
20	S	A	-0.7350
21	C	A	0.0000
22	T	A	-1.2149
23	G	A	-1.4440
24	C	A	0.0000
25	T	A	-0.8841
26	T	A	-0.5360
27	C	A	0.0000
28	T	A	-0.5656
29	G	A	-0.8668
30	S	A	0.0000
31	T	A	-0.8558
32	D	A	-1.2873
33	C	A	0.0000
34	A	A	-1.3854
35	N	A	-1.9057
36	A	A	0.0000
37	T	A	-0.7415
38	T	A	-0.4317
39	C	A	0.0000
40	T	A	-0.5312
41	G	A	-0.8463
42	S	A	0.0000
43	T	A	-0.6418
44	S	A	-0.9106
45	C	A	0.0000
46	T	A	-1.1887
47	N	A	-1.7639
48	A	A	0.0000
49	T	A	-0.4073
50	T	A	-0.1909
51	C	A	0.0000
52	T	A	-0.3716
53	G	A	-0.6830
54	S	A	0.0000
55	S	A	-0.4946
56	S	A	-0.6948
57	C	A	0.0000
58	T	A	-0.7281
59	S	A	-0.7241
60	A	A	0.0000
61	T	A	-0.1457
62	A	A	0.0676
63	C	A	0.0218
64	T	A	-0.1537
65	S	A	-0.4360
66	S	A	-0.4690
67	S	A	-0.5828
68	G	A	-0.6766
69	C	A	-0.5153
70	P	A	-0.7184
71	G	A	-0.8461
72	G	A	-0.8275

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	-0.3204	1.7514
4.5	-0.3295	1.7514
5.0	-0.3393	1.7514
5.5	-0.3483	1.7514
6.0	-0.3546	1.7514
6.5	-0.3565	1.7514
7.0	-0.354	1.7514
7.5	-0.349	1.7514
8.0	-0.3424	1.7514
8.5	-0.3342	1.7514
9.0	-0.3233	1.7514