Project name: 899ef4c36d93a0f

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAAAKPQGIWGKPVEAAAKGPQGGHKGSGFVAPFP
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/899ef4c36d93a0f/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -3.0856
• Maximal score value: 4.0399
• Average score: -0.145
• Total score value: -10.5862

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	-0.4783
2	K	A	-2.1000
3	K	A	-2.5674
4	K	A	-1.9179
5	I	A	0.1595
6	I	A	0.7454
7	S	A	0.4994
8	A	A	1.4166
9	I	A	3.1443
10	L	A	3.7393
11	M	A	3.5540
12	S	A	2.9989
13	T	A	3.1172
14	V	A	4.0399
15	I	A	3.9772
16	L	A	3.1062
17	S	A	1.7347
18	A	A	1.6945
19	A	A	1.5116
20	A	A	0.8563
21	P	A	0.3407
22	L	A	1.1932
23	S	A	0.2233
24	G	A	-0.1682
25	A	A	0.1158
26	S	A	-0.1129
27	A	A	-0.1121
28	A	A	-0.0206
29	C	A	-0.4465
30	T	A	-0.3723
31	G	A	-0.6317
32	S	A	-1.0863
33	T	A	-1.4880
34	Q	A	-2.4534
35	H	A	-2.7016
36	Q	A	-2.7373
37	C	A	-2.0042
38	G	A	-2.3895
39	E	A	-3.0856
40	A	A	-2.0425
41	A	A	-1.5313
42	A	A	-1.6873
43	K	A	-2.6434
44	P	A	-1.5350
45	Q	A	-1.6743
46	G	A	-0.3317
47	I	A	1.6581
48	W	A	1.0887
49	G	A	-0.4108
50	K	A	-1.4410
51	P	A	-0.8317
52	V	A	0.2325
53	E	A	-1.2029
54	A	A	-0.6055
55	A	A	-0.7605
56	A	A	-1.1148
57	K	A	-2.1173
58	G	A	-1.7535
59	P	A	-1.6062
60	Q	A	-2.0364
61	G	A	-1.7960
62	G	A	-1.9640
63	H	A	-2.2944
64	K	A	-2.7160
65	G	A	-1.7587
66	S	A	-0.5194
67	G	A	0.6184
68	F	A	2.4499
69	V	A	2.7493
70	A	A	1.7543
71	P	A	1.3380
72	F	A	1.9164
73	P	A	0.6886

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	0.6056	6.2408
4.5	0.5877	6.2408
5.0	0.5762	6.2408
5.5	0.5926	6.2408
6.0	0.6513	6.2408
6.5	0.7476	6.2408
7.0	0.8663	6.2408
7.5	0.9949	6.2408
8.0	1.127	6.2408
8.5	1.2592	6.2408
9.0	1.3882	6.2408