Project name: 89cdcc991055f81

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGGGGSPQGIKPVEAAAKGEKGEAAAKGQPR
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/89cdcc991055f81/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -3.7627
• Maximal score value: 4.0317
• Average score: -0.3532
• Total score value: -24.0164

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	M	A	-0.5025
2	K	A	-2.1202
3	K	A	-2.5619
4	K	A	-1.9313
5	I	A	0.0962
6	I	A	0.8049
7	S	A	0.5010
8	A	A	1.3930
9	I	A	3.1677
10	L	A	3.7447
11	M	A	3.5266
12	S	A	2.9962
13	T	A	3.1216
14	V	A	4.0317
15	I	A	3.9649
16	L	A	3.0975
17	S	A	1.7755
18	A	A	1.7295
19	A	A	1.4523
20	A	A	0.8913
21	P	A	0.3760
22	L	A	1.2059
23	S	A	0.2060
24	G	A	-0.1381
25	A	A	-0.0858
26	S	A	-0.1269
27	A	A	0.2197
28	A	A	0.3299
29	C	A	0.0628
30	T	A	-0.1855
31	G	A	-0.6514
32	S	A	-0.8402
33	T	A	-1.2789
34	Q	A	-1.9547
35	H	A	-2.0219
36	Q	A	-1.8209
37	C	A	-0.6635
38	G	A	-1.1629
39	G	A	-1.1622
40	G	A	-1.0428
41	G	A	-1.1096
42	G	A	-1.2297
43	S	A	-1.0949
44	P	A	-0.9932
45	Q	A	-1.4236
46	G	A	-0.6780
47	I	A	0.8262
48	K	A	-0.8975
49	P	A	-0.2576
50	V	A	0.6189
51	E	A	-1.2151
52	A	A	-0.5606
53	A	A	-0.7100
54	A	A	-1.3556
55	K	A	-2.6863
56	G	A	-2.6984
57	E	A	-3.7627
58	K	A	-3.5827
59	G	A	-2.8353
60	E	A	-2.6585
61	A	A	-1.0791
62	A	A	-0.7986
63	A	A	-1.1788
64	K	A	-2.1770
65	G	A	-2.1865
66	Q	A	-2.3677
67	P	A	-2.0604
68	R	A	-2.3074

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	0.1841	5.1009
4.5	0.1567	5.1009
5.0	0.1277	5.1009
5.5	0.1163	5.1009
6.0	0.1443	5.1009
6.5	0.2213	5.1009
7.0	0.3363	5.1009
7.5	0.4693	5.1009
8.0	0.6077	5.1009
8.5	0.7466	5.1009
9.0	0.8835	5.1009