Project name: 74173769a90cc39

Chain sequence(s)	A: AGPAGAGESKCPLMVKVLDAVRGSPAVDVAVKVFKKTSEGSWEPFASGKTAESGELHGLTTDEKFVEGVYRVELDTKSYWK
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/74173769a90cc39/tmp/folded.pdb                (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:23)

• Minimal score value: -2.7377
• Maximal score value: 1.1592
• Average score: -0.9572
• Total score value: -77.5363

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	-0.2215
2	G	A	-0.6119
3	P	A	-0.5725
4	A	A	-0.4688
5	G	A	-0.9547
6	A	A	-0.9646
7	G	A	-1.8550
8	E	A	-2.7045
9	S	A	-2.2385
10	K	A	-2.7085
11	C	A	-1.4757
12	P	A	-1.2629
13	L	A	-0.1998
14	M	A	-0.3694
15	V	A	-0.6169
16	K	A	-1.2468
17	V	A	0.0821
18	L	A	1.1592
19	D	A	0.0000
20	A	A	0.6174
21	V	A	0.9652
22	R	A	-1.0153
23	G	A	-0.5385
24	S	A	-0.2672
25	P	A	-0.5330
26	A	A	0.0000
27	V	A	-1.0124
28	D	A	-2.3919
29	V	A	0.0000
30	A	A	-1.5693
31	V	A	0.0000
32	K	A	-1.2277
33	V	A	0.0000
34	F	A	-0.7612
35	K	A	-0.8536
36	K	A	-1.4039
37	T	A	-1.4692
38	S	A	-1.4970
39	E	A	-2.2649
40	G	A	-1.6673
41	S	A	-1.5154
42	W	A	-1.2722
43	E	A	-2.1370
44	P	A	-1.3462
45	F	A	-0.7354
46	A	A	-0.5155
47	S	A	-0.9332
48	G	A	-1.5856
49	K	A	-2.5722
50	T	A	0.0000
51	A	A	-1.9171
52	E	A	-2.1857
53	S	A	-1.1957
54	G	A	0.0000
55	E	A	-1.5318
56	L	A	-1.5093
57	H	A	-1.5853
58	G	A	-0.9909
59	L	A	0.0000
60	T	A	-1.0380
61	T	A	-1.8146
62	D	A	-2.7377
63	E	A	-2.7155
64	K	A	-2.0512
65	F	A	-0.8253
66	V	A	0.0307
67	E	A	-0.8802
68	G	A	-0.2084
69	V	A	0.9816
70	Y	A	0.1386
71	R	A	-0.3773
72	V	A	0.2579
73	E	A	-0.3363
74	L	A	-0.3240
75	D	A	-1.4052
76	T	A	-0.9180
77	K	A	-1.8853
78	S	A	-1.4276
79	Y	A	-0.6378
80	W	A	-0.1896
81	K	A	-1.5241

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.7832	2.3902
4.5	-0.8806	2.3902
5.0	-1.0045	2.3902
5.5	-1.1278	2.3902
6.0	-1.2188	2.3902
6.5	-1.2515	2.3902
7.0	-1.2223	2.3902
7.5	-1.1497	2.3902
8.0	-1.0543	2.3902
8.5	-0.9456	2.3902
9.0	-0.8252	2.5624