Project name: 145

Chain sequence(s)	A: GAAAEKLSLATQIVNIVAPGSSAAFKSFLVTKICEKFSLAELKQLLSDLQNVSAGEQVVTPLGAELISFLFECKEEFDSL
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)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f27eb5da2a0ff8c/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -3.3805
• Maximal score value: 1.9875
• Average score: -0.5431
• Total score value: -43.4485

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	-0.6918
2	A	A	-0.3365
3	A	A	-0.1097
4	A	A	-0.2650
5	E	A	-0.8976
6	K	A	-0.6779
7	L	A	0.5461
8	S	A	-0.1460
9	L	A	-0.4111
10	A	A	0.0000
11	T	A	-0.4092
12	Q	A	-0.4885
13	I	A	0.0000
14	V	A	0.0000
15	N	A	-0.8807
16	I	A	0.1133
17	V	A	0.5159
18	A	A	-0.2258
19	P	A	-0.6559
20	G	A	-0.6696
21	S	A	-0.5386
22	S	A	-0.3410
23	A	A	-0.1739
24	A	A	0.0640
25	F	A	-0.2829
26	K	A	-0.5755
27	S	A	-0.2489
28	F	A	-0.1867
29	L	A	0.0000
30	V	A	0.0000
31	T	A	-0.7483
32	K	A	-1.4020
33	I	A	0.0000
34	C	A	-1.1419
35	E	A	-2.6184
36	K	A	-2.3177
37	F	A	0.0000
38	S	A	-1.0695
39	L	A	-0.4193
40	A	A	-0.8997
41	E	A	-1.5507
42	L	A	0.0000
43	K	A	-2.0164
44	Q	A	-1.9258
45	L	A	0.0000
46	L	A	-1.1922
47	S	A	-1.3897
48	D	A	-0.6269
49	L	A	-0.1923
50	Q	A	-1.2429
51	N	A	-0.9484
52	V	A	0.4187
53	S	A	-0.3487
54	A	A	-0.5177
55	G	A	-1.2596
56	E	A	-1.8108
57	Q	A	-0.7412
58	V	A	1.5501
59	V	A	1.9875
60	T	A	0.9605
61	P	A	0.2399
62	L	A	-0.2376
63	G	A	0.3565
64	A	A	0.1504
65	E	A	-0.6554
66	L	A	0.0000
67	I	A	0.7540
68	S	A	0.2483
69	F	A	-0.1905
70	L	A	-0.0020
71	F	A	0.3952
72	E	A	-1.8899
73	C	A	0.0000
74	K	A	-2.4578
75	E	A	-3.3805
76	E	A	-2.6886
77	F	A	-1.5028
78	D	A	-2.4598
79	S	A	-1.2076
80	L	A	0.5165

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0465	3.1601
4.5	-0.0406	2.9562
5.0	-0.1574	2.6518
5.5	-0.283	2.4146
6.0	-0.3926	2.3429
6.5	-0.4645	2.2851
7.0	-0.4901	2.2495
7.5	-0.4794	2.2334
8.0	-0.4485	2.2274
8.5	-0.4076	2.2254
9.0	-0.3602	2.2248