Project name: 75u

Chain sequence(s)	A: ASKFLSEVAALYAAKAITAAQYATLTSNQATIDAIFTKIANEEAITAADVAALKAAQDAIQATLDAIYPA
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d973370fefbd4a9/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -2.8882
• Maximal score value: 1.4677
• Average score: -0.447
• Total score value: -31.2884

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	A	A	-0.5141
2	S	A	-1.0129
3	K	A	-1.8310
4	F	A	-0.7642
5	L	A	-0.5397
6	S	A	-1.0362
7	E	A	-1.4162
8	V	A	0.0000
9	A	A	-0.2762
10	A	A	-0.2157
11	L	A	-0.0361
12	Y	A	-0.0117
13	A	A	-0.1780
14	A	A	-0.4025
15	K	A	-1.3448
16	A	A	-0.4182
17	I	A	0.0000
18	T	A	-0.1697
19	A	A	-0.0083
20	A	A	0.0816
21	Q	A	0.1624
22	Y	A	0.4582
23	A	A	0.0953
24	T	A	-0.0402
25	L	A	0.0000
26	T	A	-0.0564
27	S	A	-0.4116
28	N	A	-0.8419
29	Q	A	-0.5467
30	A	A	-0.2455
31	T	A	-0.1936
32	I	A	0.0000
33	D	A	-0.1216
34	A	A	0.2661
35	I	A	0.0000
36	F	A	1.4677
37	T	A	-0.0945
38	K	A	-0.8300
39	I	A	0.1863
40	A	A	-0.6030
41	N	A	-2.2649
42	E	A	-2.6577
43	E	A	-2.4654
44	A	A	-0.7542
45	I	A	1.0463
46	T	A	0.6510
47	A	A	0.7511
48	A	A	0.5082
49	D	A	0.0000
50	V	A	1.0328
51	A	A	0.0661
52	A	A	-0.2824
53	L	A	-0.4565
54	K	A	-1.9799
55	A	A	-1.5091
56	A	A	0.0000
57	Q	A	-2.5263
58	D	A	-2.8882
59	A	A	-1.8030
60	I	A	0.0000
61	Q	A	-1.9655
62	A	A	-1.2711
63	T	A	-0.6758
64	L	A	-0.3890
65	D	A	-1.1332
66	A	A	-0.2513
67	I	A	0.4171
68	Y	A	0.9343
69	P	A	0.0290
70	A	A	-0.0079

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	0.5716	4.7871
4.5	0.4895	4.6848
5.0	0.386	4.5496
5.5	0.2787	4.4014
6.0	0.1885	4.2642
6.5	0.1325	4.1557
7.0	0.1133	4.0837
7.5	0.1209	4.0443
8.0	0.1444	4.0266
8.5	0.1792	4.0241
9.0	0.2274	4.0381