Project name: 253

Chain sequence(s)	A: GPVAAVLAALRAAGPAGMTTLELMQATGLSHMEVCEALVKLQQAGLARYDAASQRWFAVP
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd2ec5837fbd895/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)

• Minimal score value: -1.7499
• Maximal score value: 0.8206
• Average score: -0.4501
• Total score value: -27.0069

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	G	A	-0.4307
2	P	A	-0.6897
3	V	A	-0.0917
4	A	A	0.2221
5	A	A	0.1269
6	V	A	0.0000
7	L	A	0.2544
8	A	A	-0.3661
9	A	A	-0.3162
10	L	A	0.0000
11	R	A	-1.4486
12	A	A	-0.8293
13	A	A	-0.4109
14	G	A	-0.4883
15	P	A	-0.1969
16	A	A	-0.1551
17	G	A	0.0000
18	M	A	-0.0685
19	T	A	-0.0753
20	T	A	0.2000
21	L	A	0.8206
22	E	A	-0.3192
23	L	A	0.0000
24	M	A	-0.3001
25	Q	A	-1.0196
26	A	A	-0.4904
27	T	A	-0.4968
28	G	A	-0.9480
29	L	A	-0.5242
30	S	A	-0.6021
31	H	A	-0.4866
32	M	A	-0.1684
33	E	A	-1.2785
34	V	A	0.0000
35	C	A	-0.4041
36	E	A	-1.4301
37	A	A	0.0000
38	L	A	0.0000
39	V	A	-0.0572
40	K	A	-1.3803
41	L	A	0.0000
42	Q	A	-1.0213
43	Q	A	-1.6252
44	A	A	-0.7515
45	G	A	-0.6256
46	L	A	-0.1288
47	A	A	0.0000
48	R	A	-0.9077
49	Y	A	-0.7224
50	D	A	-1.6897
51	A	A	-1.1596
52	A	A	-0.7858
53	S	A	-1.1314
54	Q	A	-1.7499
55	R	A	-1.1984
56	W	A	-0.3643
57	F	A	0.3002
58	A	A	0.0000
59	V	A	0.3606
60	P	A	0.0428

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	0.0004	2.2683
4.5	-0.051	2.2683
5.0	-0.1109	2.2683
5.5	-0.1683	2.2683
6.0	-0.2142	2.2683
6.5	-0.2446	2.2683
7.0	-0.261	2.2683
7.5	-0.2675	2.2683
8.0	-0.2678	2.2683
8.5	-0.2622	2.2683
9.0	-0.2502	2.2683