Project name: 701

Chain sequence(s)	A: SIVDQAKVLIAQGKYQEALDLLNQDKELVSKEVTELKLICYEKLGLDDEAQICRNVLALW
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bba8186801f60a7/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -3.3565
• Maximal score value: 1.8896
• Average score: -1.1933
• Total score value: -71.5976

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	-0.9277
2	I	A	-0.8994
3	V	A	-1.1542
4	D	A	-1.9938
5	Q	A	-1.1956
6	A	A	0.0000
7	K	A	-1.3538
8	V	A	0.1872
9	L	A	-0.8392
10	I	A	-0.9463
11	A	A	-0.3316
12	Q	A	-1.1831
13	G	A	-1.6235
14	K	A	-2.1739
15	Y	A	-2.0219
16	Q	A	-2.2854
17	E	A	-2.7244
18	A	A	0.0000
19	L	A	0.0000
20	D	A	-2.4532
21	L	A	-1.5054
22	L	A	0.0000
23	N	A	-2.4915
24	Q	A	-2.8790
25	D	A	-3.3565
26	K	A	-3.3263
27	E	A	-2.6762
28	L	A	-0.7633
29	V	A	0.5299
30	S	A	-0.6353
31	K	A	-2.0255
32	E	A	-2.6998
33	V	A	0.0000
34	T	A	-1.0260
35	E	A	-2.2131
36	L	A	-1.2689
37	K	A	-1.3537
38	L	A	-1.0158
39	I	A	-0.3648
40	C	A	0.0000
41	Y	A	-1.9173
42	E	A	-2.8980
43	K	A	-2.4968
44	L	A	-1.1446
45	G	A	-1.8997
46	L	A	-2.0055
47	D	A	-3.2106
48	D	A	-3.0038
49	E	A	-2.1868
50	A	A	0.0000
51	Q	A	-1.7443
52	I	A	0.1283
53	C	A	0.0000
54	R	A	-1.0301
55	N	A	-0.3397
56	V	A	0.5942
57	L	A	0.1258
58	A	A	0.9734
59	L	A	1.8896
60	W	A	1.5593

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	-0.569	3.6062
4.5	-0.7348	3.6074
5.0	-0.9458	3.6109
5.5	-1.1699	3.6209
6.0	-1.3688	3.6448
6.5	-1.5104	3.6883
7.0	-1.5846	3.7477
7.5	-1.6051	3.8151
8.0	-1.5923	3.8854
8.5	-1.555	3.9566
9.0	-1.491	4.0275