Project name: 51q

Chain sequence(s)	A: LAPPAFDFDAYANAASSADILDLMISDTKEYISNLETFIANNSNPPQYVYDLLAIEKDHLSKLLALKASM
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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f36779364505255/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.8812
• Maximal score value: 1.3965
• Average score: -0.7189
• Total score value: -50.3216

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	L	A	1.3395
2	A	A	0.5084
3	P	A	0.0669
4	P	A	-0.1999
5	A	A	0.6808
6	F	A	1.3965
7	D	A	-0.3480
8	F	A	0.5913
9	D	A	-1.4726
10	A	A	-0.7970
11	Y	A	-0.3891
12	A	A	-0.7926
13	N	A	-1.5325
14	A	A	-0.8064
15	A	A	-0.5024
16	S	A	-0.7280
17	S	A	-0.6709
18	A	A	-0.6973
19	D	A	-1.3777
20	I	A	-0.4369
21	L	A	0.0000
22	D	A	-1.5137
23	L	A	-0.4045
24	M	A	-0.2198
25	I	A	0.0000
26	S	A	-1.1861
27	D	A	-0.9796
28	T	A	-1.7595
29	K	A	-2.4992
30	E	A	-2.4994
31	Y	A	-1.4952
32	I	A	0.0000
33	S	A	-1.5432
34	N	A	-0.9596
35	L	A	0.0000
36	E	A	-1.7510
37	T	A	-0.9728
38	F	A	-0.3810
39	I	A	-0.8819
40	A	A	-1.1711
41	N	A	-1.7602
42	N	A	-1.4973
43	S	A	-1.3051
44	N	A	-1.8573
45	P	A	0.0000
46	P	A	-0.6983
47	Q	A	-0.8505
48	Y	A	0.5684
49	V	A	0.0000
50	Y	A	0.2264
51	D	A	-0.2244
52	L	A	0.3172
53	L	A	-0.4099
54	A	A	-0.3554
55	I	A	-0.1032
56	E	A	-1.4820
57	K	A	-2.5222
58	D	A	-2.8812
59	H	A	-2.4674
60	L	A	-1.7841
61	S	A	-1.9048
62	K	A	-2.2993
63	L	A	-1.0447
64	L	A	-0.1382
65	A	A	-0.1258
66	L	A	0.2739
67	K	A	-0.6959
68	A	A	0.0149
69	S	A	0.3369
70	M	A	0.7334

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	0.1187	6.0167
4.5	-0.0097	5.7641
5.0	-0.1546	5.4934
5.5	-0.2982	5.2164
6.0	-0.425	4.9375
6.5	-0.5202	4.6589
7.0	-0.581	4.383
7.5	-0.6167	4.1157
8.0	-0.6351	3.8722
8.5	-0.6335	3.6802
9.0	-0.6023	3.5619