Project name: 85aa6a3f1c148d4

Chain sequence(s)	A: MAKSKEDITYATSQARLSEDEAVRVAYEHGSPLEGGKIADSQPVDLFSSAHNMPKSGQTTMDSNTSDQSQMQRDTQEGGSKEFTTGAPG
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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85aa6a3f1c148d4/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -3.5079
• Maximal score value: 2.1901
• Average score: -1.175
• Total score value: -104.5709

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	0.5914
2	A	A	-1.0838
3	K	A	-2.2965
4	S	A	-2.5278
5	K	A	-3.0783
6	E	A	-3.3031
7	D	A	-2.6052
8	I	A	-0.1634
9	T	A	0.3737
10	Y	A	1.4741
11	A	A	0.6316
12	T	A	-0.1261
13	S	A	-0.8923
14	Q	A	-1.6061
15	A	A	-1.0242
16	R	A	-1.8940
17	L	A	-0.7657
18	S	A	-1.8875
19	E	A	-2.7493
20	D	A	-2.9878
21	E	A	-2.6291
22	A	A	-0.8709
23	V	A	0.0207
24	R	A	-0.9089
25	V	A	0.3032
26	A	A	0.1199
27	Y	A	-0.1078
28	E	A	-1.8157
29	H	A	-1.7648
30	G	A	-1.1589
31	S	A	-0.9979
32	P	A	-0.7283
33	L	A	-0.6993
34	E	A	-2.1212
35	G	A	-1.3845
36	G	A	-1.3405
37	K	A	-1.6924
38	I	A	0.4868
39	A	A	-0.6697
40	D	A	-1.9252
41	S	A	-1.0438
42	Q	A	-1.6020
43	P	A	-0.4186
44	V	A	1.3068
45	D	A	0.5466
46	L	A	2.1901
47	F	A	1.9757
48	S	A	0.3944
49	S	A	-0.0247
50	A	A	0.1380
51	H	A	-1.0100
52	N	A	-1.4114
53	M	A	-0.4777
54	P	A	-1.1935
55	K	A	-2.1339
56	S	A	-1.4558
57	G	A	-1.6862
58	Q	A	-1.6853
59	T	A	-0.8056
60	T	A	-0.3461
61	M	A	-0.2194
62	D	A	-1.7094
63	S	A	-1.6124
64	N	A	-2.0510
65	T	A	-1.8019
66	S	A	-1.9442
67	D	A	-2.9098
68	Q	A	-2.3944
69	S	A	-1.9819
70	Q	A	-2.0293
71	M	A	-1.1922
72	Q	A	-2.5246
73	R	A	-3.3233
74	D	A	-3.5079
75	T	A	-2.8889
76	Q	A	-3.0743
77	E	A	-3.0019
78	G	A	-2.1403
79	G	A	-2.0379
80	S	A	-1.8363
81	K	A	-2.3240
82	E	A	-1.8501
83	F	A	0.4431
84	T	A	-0.0755
85	T	A	-0.0287
86	G	A	-0.3602
87	A	A	-0.4370
88	P	A	-0.5743
89	G	A	-0.6351

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	-0.536	3.9512
4.5	-0.6863	3.7978
5.0	-0.865	3.6393
5.5	-1.045	3.5523
6.0	-1.1985	3.4907
6.5	-1.3061	3.4409
7.0	-1.3688	3.3815
7.5	-1.4036	3.3071
8.0	-1.422	3.2337
8.5	-1.4223	3.1809
9.0	-1.3993	3.1538