Project name: cffee6bf21ec7eb

Chain sequence(s)	A: MEAGKTPPTTTTTTEKKTEQVKDNDLPTDSPYMATGTLEDHKLKAYGAEGHQEPTPGLGGGSTDAPTPSGDAPAATTTDAKAP
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)
[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                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cffee6bf21ec7eb/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)

• Minimal score value: -3.7003
• Maximal score value: 1.2033
• Average score: -1.2496
• Total score value: -103.7209

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	0.1301
2	E	A	-1.6163
3	A	A	-1.2220
4	G	A	-1.6780
5	K	A	-2.2790
6	T	A	-1.2292
7	P	A	-0.9429
8	P	A	-0.6991
9	T	A	-0.3316
10	T	A	-0.2737
11	T	A	-0.2159
12	T	A	-0.3960
13	T	A	-0.8269
14	T	A	-1.6578
15	E	A	-3.1575
16	K	A	-3.6850
17	K	A	-3.7003
18	T	A	-2.5504
19	E	A	-2.8162
20	Q	A	-2.2102
21	V	A	-0.7718
22	K	A	-2.8398
23	D	A	-3.0877
24	N	A	-2.9177
25	D	A	-2.3434
26	L	A	-0.3403
27	P	A	-0.6646
28	T	A	-0.5920
29	D	A	-1.4446
30	S	A	-0.3024
31	P	A	0.0981
32	Y	A	1.2033
33	M	A	0.6317
34	A	A	0.0029
35	T	A	-0.5036
36	G	A	-0.7275
37	T	A	-0.5845
38	L	A	0.0118
39	E	A	-1.9634
40	D	A	-2.0228
41	H	A	-1.7486
42	K	A	-1.4449
43	L	A	-0.8346
44	K	A	-2.5212
45	A	A	-1.0296
46	Y	A	0.2526
47	G	A	-1.1434
48	A	A	-1.0150
49	E	A	-2.7513
50	G	A	-2.4934
51	H	A	-3.0098
52	Q	A	-3.0272
53	E	A	-2.9031
54	P	A	-1.5923
55	T	A	-0.7811
56	P	A	-0.5316
57	G	A	-0.2197
58	L	A	0.7451
59	G	A	-0.3570
60	G	A	-0.6823
61	G	A	-0.9094
62	S	A	-1.1244
63	T	A	-1.2790
64	D	A	-2.0330
65	A	A	-1.1138
66	P	A	-0.8562
67	T	A	-0.7311
68	P	A	-1.1019
69	S	A	-1.1264
70	G	A	-1.5242
71	D	A	-2.1500
72	A	A	-1.1457
73	P	A	-0.7343
74	A	A	-0.2642
75	A	A	-0.0333
76	T	A	-0.3423
77	T	A	-0.6350
78	T	A	-1.1810
79	D	A	-2.2655
80	A	A	-1.6768
81	K	A	-2.1820
82	A	A	-1.0904
83	P	A	-0.6164

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	0.0192	2.8467
4.5	-0.1027	2.7918
5.0	-0.2541	2.742
5.5	-0.4007	2.6833
6.0	-0.5116	2.6814
6.5	-0.5714	2.6814
7.0	-0.5873	2.6814
7.5	-0.578	2.6814
8.0	-0.5567	2.6814
8.5	-0.5267	2.6814
9.0	-0.4843	2.7354