Project name: 143524c52c15de8

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/143524c52c15de8/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -4.9737
• Maximal score value: 2.4967
• Average score: -0.096
• Total score value: -7.1017

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	1.3656
2	P	A	0.9252
3	L	A	1.4509
4	P	A	0.2537
5	P	A	-0.5930
6	H	A	-1.4409
7	P	A	-1.1606
8	G	A	-1.0656
9	H	A	-1.0647
10	P	A	-0.6159
11	G	A	-0.0191
12	Y	A	1.1248
13	I	A	0.7760
14	N	A	0.0871
15	F	A	1.7340
16	S	A	1.4658
17	Y	A	1.5112
18	E	A	0.0895
19	V	A	1.0677
20	L	A	1.5444
21	T	A	0.8601
22	P	A	0.8627
23	L	A	1.6300
24	K	A	0.0803
25	W	A	1.4517
26	Y	A	1.7354
27	Q	A	0.0043
28	S	A	-0.0974
29	M	A	0.7941
30	I	A	0.7725
31	R	A	-1.4457
32	Q	A	-1.2542
33	P	A	-0.4843
34	P	A	0.1540
35	L	A	0.9883
36	A	A	0.2562
37	P	A	-0.5304
38	Q	A	-1.0595
39	P	A	-0.6398
40	P	A	-0.0246
41	L	A	1.2207
42	P	A	0.9164
43	P	A	1.2578
44	L	A	2.4967
45	F	A	2.3687
46	S	A	1.2763
47	M	A	1.4242
48	Q	A	0.5380
49	P	A	0.5933
50	L	A	1.8454
51	S	A	1.2235
52	P	A	0.9364
53	I	A	2.3601
54	L	A	2.3605
55	P	A	0.6489
56	E	A	-0.2845
57	L	A	1.0167
58	P	A	0.0998
59	L	A	-0.0125
60	E	A	-1.2032
61	A	A	-0.3553
62	W	A	0.1949
63	P	A	-1.1437
64	A	A	-1.4345
65	T	A	-2.2238
66	D	A	-3.7022
67	K	A	-4.3869
68	T	A	-3.7814
69	K	A	-4.7523
70	R	A	-4.9737
71	E	A	-4.8582
72	E	A	-3.8297
73	V	A	-1.6175
74	D	A	-2.8104

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	1.9931	5.7643
4.5	1.9067	5.7643
5.0	1.7882	5.7643
5.5	1.6658	5.7643
6.0	1.5664	5.7643
6.5	1.5054	5.7643
7.0	1.4869	5.7643
7.5	1.5021	5.7643
8.0	1.5358	5.7643
8.5	1.5783	5.7643
9.0	1.627	5.7643