Project name: 86eaae022e33d05

Chain sequence(s)	A: MAGLINKIGDALHIGGGNKEGEHKKEEEHKKHVDEHKSGEHKEGIVDKIKDKIHGGEGKSHDGEGKSHDGEKKKKKDKKEKKHHDDGHHSSSSDSDSD
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)
[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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86eaae022e33d05/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)

• Minimal score value: -4.9728
• Maximal score value: 1.7277
• Average score: -2.6464
• Total score value: -259.3445

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	1.4769
2	A	A	0.8337
3	G	A	0.5620
4	L	A	1.7277
5	I	A	1.6000
6	N	A	-0.7950
7	K	A	-1.3982
8	I	A	0.5348
9	G	A	-0.0964
10	D	A	-1.7626
11	A	A	-0.4363
12	L	A	0.9738
13	H	A	-0.3620
14	I	A	1.2438
15	G	A	-0.5918
16	G	A	-1.2312
17	G	A	-1.8677
18	N	A	-3.0758
19	K	A	-3.7712
20	E	A	-3.8663
21	G	A	-3.4381
22	E	A	-4.0476
23	H	A	-3.8942
24	K	A	-4.4738
25	K	A	-4.8028
26	E	A	-4.7827
27	E	A	-4.7873
28	E	A	-4.5373
29	H	A	-3.8706
30	K	A	-3.7461
31	K	A	-3.2303
32	H	A	-2.2565
33	V	A	-0.8911
34	D	A	-2.8118
35	E	A	-3.3469
36	H	A	-3.3551
37	K	A	-3.8403
38	S	A	-2.8690
39	G	A	-3.0032
40	E	A	-3.9056
41	H	A	-3.3564
42	K	A	-3.4516
43	E	A	-3.5835
44	G	A	-2.3908
45	I	A	-1.3402
46	V	A	-1.7749
47	D	A	-3.2585
48	K	A	-2.8487
49	I	A	-1.0973
50	K	A	-2.6103
51	D	A	-3.6370
52	K	A	-2.6945
53	I	A	-0.5774
54	H	A	-2.1125
55	G	A	-2.8212
56	G	A	-2.1389
57	E	A	-2.9574
58	G	A	-2.6770
59	K	A	-2.9080
60	S	A	-2.3305
61	H	A	-2.8731
62	D	A	-3.3050
63	G	A	-2.9298
64	E	A	-3.3452
65	G	A	-2.8254
66	K	A	-3.1513
67	S	A	-2.5841
68	H	A	-2.9012
69	D	A	-3.4503
70	G	A	-3.2960
71	E	A	-4.1119
72	K	A	-4.4911
73	K	A	-4.4908
74	K	A	-4.8549
75	K	A	-4.7517
76	K	A	-4.8492
77	D	A	-4.9728
78	K	A	-4.9471
79	K	A	-4.9021
80	E	A	-4.8021
81	K	A	-4.5605
82	K	A	-4.1983
83	H	A	-3.7013
84	H	A	-3.4922
85	D	A	-3.9229
86	D	A	-3.6113
87	G	A	-2.7345
88	H	A	-2.5149
89	H	A	-2.0187
90	S	A	-1.2686
91	S	A	-1.2136
92	S	A	-1.2426
93	S	A	-1.6340
94	D	A	-2.6854
95	S	A	-2.3332
96	D	A	-3.0186
97	S	A	-2.2541
98	D	A	-2.3460

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	-3.1884	3.0083
4.5	-3.3897	2.9589
5.0	-3.6114	2.9069
5.5	-3.7873	2.862
6.0	-3.8534	2.8392
6.5	-3.7941	2.8558
7.0	-3.6528	2.9136
7.5	-3.4809	2.9973
8.0	-3.2987	3.0944
8.5	-3.1013	3.2379
9.0	-2.8764	3.4019