Project name: 1755

Chain sequence(s)	A: GLSFYQKLTIIKEHFKATDDQLVSACNTVHPPSSGVSAISDASITAIATELAKQLGLPQSEVDECVALIS
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c04c714767d33a2/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -3.0395
• Maximal score value: 1.6744
• Average score: -0.5602
• Total score value: -39.2128

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	G	A	-0.0708
2	L	A	0.7963
3	S	A	0.8508
4	F	A	1.3890
5	Y	A	1.6744
6	Q	A	0.5834
7	K	A	0.4145
8	L	A	0.7457
9	T	A	-0.3087
10	I	A	-0.2110
11	I	A	0.0000
12	K	A	-1.9475
13	E	A	-2.6105
14	H	A	-1.7565
15	F	A	0.0000
16	K	A	-2.7108
17	A	A	0.0000
18	T	A	-2.0939
19	D	A	-2.5828
20	D	A	-2.2225
21	Q	A	-1.6137
22	L	A	-0.8021
23	V	A	0.3670
24	S	A	-0.4686
25	A	A	0.0000
26	C	A	0.0319
27	N	A	-0.5274
28	T	A	-0.2622
29	V	A	-0.2428
30	H	A	-0.7568
31	P	A	-0.8892
32	P	A	-0.8709
33	S	A	-0.4731
34	S	A	-0.2415
35	G	A	0.1690
36	V	A	1.5231
37	S	A	0.7299
38	A	A	0.9671
39	I	A	1.0986
40	S	A	-0.2215
41	D	A	-1.4396
42	A	A	-0.5820
43	S	A	0.0000
44	I	A	0.0000
45	T	A	-0.6487
46	A	A	-0.2305
47	I	A	0.0000
48	A	A	0.0000
49	T	A	-1.0746
50	E	A	-0.9388
51	L	A	0.0000
52	A	A	0.0000
53	K	A	-2.1998
54	Q	A	-1.4218
55	L	A	-0.8160
56	G	A	-1.0349
57	L	A	-0.8330
58	P	A	-1.4866
59	Q	A	-2.5754
60	S	A	-2.2319
61	E	A	-2.3832
62	V	A	0.0000
63	D	A	-3.0395
64	E	A	-2.8189
65	C	A	0.0000
66	V	A	-0.8251
67	A	A	-0.4819
68	L	A	0.4693
69	I	A	0.0000
70	S	A	-0.0758

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	-0.0178	2.5641
4.5	-0.1186	2.5028
5.0	-0.239	2.4386
5.5	-0.3631	2.374
6.0	-0.4745	2.3114
6.5	-0.5611	2.2534
7.0	-0.6208	2.2022
7.5	-0.6609	2.215
8.0	-0.6875	2.2324
8.5	-0.6987	2.2498
9.0	-0.6888	2.2651