Project name: 130

Chain sequence(s)	A: GAAALKAQLLQLMLDDHKAGVTMIWTPALVAKKLSISEAAAAKLLAALAEEGYLSELAPGKYVLSDKAMA
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 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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4465bd8f61895fb/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -2.694
• Maximal score value: 1.1667
• Average score: -0.8203
• Total score value: -57.4181

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	-0.3723
2	A	A	-0.3861
3	A	A	-0.1725
4	A	A	-0.2090
5	L	A	-0.1962
6	K	A	-0.7284
7	A	A	-0.5053
8	Q	A	-0.8817
9	L	A	0.0000
10	L	A	-0.4758
11	Q	A	-1.2721
12	L	A	-1.1359
13	M	A	0.0000
14	L	A	-1.0862
15	D	A	-2.1123
16	D	A	-1.3231
17	H	A	-1.4211
18	K	A	-2.1811
19	A	A	-1.1994
20	G	A	-0.7839
21	V	A	0.2800
22	T	A	0.6328
23	M	A	0.8848
24	I	A	1.1667
25	W	A	0.0000
26	T	A	-0.3144
27	P	A	-1.3043
28	A	A	-0.9938
29	L	A	-0.6391
30	V	A	0.0000
31	A	A	0.0000
32	K	A	-2.4674
33	K	A	-1.9606
34	L	A	-0.9814
35	S	A	-1.1364
36	I	A	-0.7224
37	S	A	-1.1516
38	E	A	-2.2548
39	A	A	-1.2338
40	A	A	-1.0819
41	A	A	0.0000
42	A	A	-1.4138
43	K	A	-1.9567
44	L	A	0.0000
45	L	A	0.0000
46	A	A	-1.5554
47	A	A	-1.5322
48	L	A	0.0000
49	A	A	-1.8706
50	E	A	-2.6065
51	E	A	-2.6940
52	G	A	-2.0991
53	Y	A	-1.2162
54	L	A	0.0000
55	S	A	-1.1793
56	E	A	-1.1900
57	L	A	0.5943
58	A	A	-0.1906
59	P	A	-0.6544
60	G	A	-0.6833
61	K	A	-0.5775
62	Y	A	0.0000
63	V	A	0.4811
64	L	A	0.0000
65	S	A	-1.3568
66	D	A	-2.2732
67	K	A	-2.4766
68	A	A	0.0000
69	M	A	-0.6544
70	A	A	-0.5929

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

pH	Average A4D Score	Max A4D Score
4.0	-0.5614	1.6389
4.5	-0.636	1.6061
5.0	-0.7294	1.5639
5.5	-0.8224	1.5227
6.0	-0.8908	1.4956
6.5	-0.9144	1.4959
7.0	-0.8892	1.5257
7.5	-0.8279	1.5744
8.0	-0.746	1.6313
8.5	-0.6513	1.6909
9.0	-0.5458	1.7512