Project name: 1034

Chain sequence(s)	A: SAAIEAKLAEMLSGLLKPLAELSDDDLVGLAQAFEKVTGETVTAAQVAAVRDALLAQQAA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7baeb15bd7b8669/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -2.6759
• Maximal score value: 1.1712
• Average score: -0.9064
• Total score value: -54.3846

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	-0.6371
2	A	A	-0.6965
3	A	A	-0.6666
4	I	A	-1.4072
5	E	A	-2.3310
6	A	A	-1.6915
7	K	A	-2.1024
8	L	A	0.0000
9	A	A	-1.6589
10	E	A	-2.4305
11	M	A	-1.2287
12	L	A	0.0000
13	S	A	-0.7843
14	G	A	-0.4662
15	L	A	0.4774
16	L	A	1.1712
17	K	A	-0.5953
18	P	A	-0.6585
19	L	A	-0.6453
20	A	A	-1.1157
21	E	A	-2.2803
22	L	A	0.0000
23	S	A	-2.0170
24	D	A	-2.6759
25	D	A	-2.4106
26	D	A	-1.9285
27	L	A	0.0000
28	V	A	0.2001
29	G	A	-0.6642
30	L	A	-0.5155
31	A	A	0.0000
32	Q	A	-1.0888
33	A	A	-0.5427
34	F	A	0.0000
35	E	A	-1.8324
36	K	A	-1.6895
37	V	A	0.2997
38	T	A	-0.5854
39	G	A	-1.4171
40	E	A	-1.8075
41	T	A	-1.3436
42	V	A	0.0000
43	T	A	-0.1333
44	A	A	-0.3309
45	A	A	-0.2522
46	Q	A	-1.1097
47	V	A	0.0000
48	A	A	-0.7724
49	A	A	-0.9551
50	V	A	0.0000
51	R	A	-0.9798
52	D	A	-1.8817
53	A	A	-1.0062
54	L	A	-0.7278
55	L	A	-0.7777
56	A	A	-1.0455
57	Q	A	-1.7110
58	Q	A	-1.6469
59	A	A	-0.6909
60	A	A	-0.5972

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	-0.022	1.5641
4.5	-0.1464	1.5164
5.0	-0.3036	1.54
5.5	-0.4712	1.5932
6.0	-0.6264	1.6831
6.5	-0.7495	1.7992
7.0	-0.8309	1.9273
7.5	-0.8778	2.0597
8.0	-0.9032	2.193
8.5	-0.9118	2.3254
9.0	-0.9	2.4535