Project name: 10744fa3200bc86

Chain sequence(s)	A: MQSAKEKISDMASTAKEKLNIGGAKAQGHAEKTMARTKKEKKLAQEREKSKEAQAKADLHQSKAEHAADAQVHGHHLPGHSTYPTRATGANYPPGQI
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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10744fa3200bc86/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)

• Minimal score value: -5.8616
• Maximal score value: 1.2804
• Average score: -2.2897
• Total score value: -222.1032

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	-0.0774
2	Q	A	-1.9067
3	S	A	-1.7792
4	A	A	-1.6588
5	K	A	-3.0197
6	E	A	-3.5118
7	K	A	-2.8386
8	I	A	-0.4905
9	S	A	-1.5191
10	D	A	-2.3749
11	M	A	-0.4419
12	A	A	-0.8543
13	S	A	-1.7549
14	T	A	-1.6232
15	A	A	-1.7811
16	K	A	-2.9004
17	E	A	-3.1757
18	K	A	-2.5941
19	L	A	-1.1245
20	N	A	-2.1254
21	I	A	-1.1609
22	G	A	-1.5049
23	G	A	-1.6132
24	A	A	-1.3925
25	K	A	-2.4900
26	A	A	-2.1824
27	Q	A	-2.8925
28	G	A	-2.7123
29	H	A	-2.8741
30	A	A	-2.4008
31	E	A	-3.3279
32	K	A	-3.4071
33	T	A	-2.2093
34	M	A	-1.7485
35	A	A	-3.0789
36	R	A	-4.0795
37	T	A	-3.6555
38	K	A	-4.5104
39	K	A	-4.7910
40	E	A	-4.8366
41	K	A	-5.3385
42	K	A	-5.0509
43	L	A	-3.5908
44	A	A	-4.2026
45	Q	A	-5.0275
46	E	A	-5.1189
47	R	A	-5.4531
48	E	A	-5.8616
49	K	A	-5.4717
50	S	A	-4.5143
51	K	A	-5.3115
52	E	A	-5.0251
53	A	A	-3.5659
54	Q	A	-3.6728
55	A	A	-3.1129
56	K	A	-3.3276
57	A	A	-2.7552
58	D	A	-3.2318
59	L	A	-1.7818
60	H	A	-2.8001
61	Q	A	-3.2646
62	S	A	-2.7189
63	K	A	-3.2516
64	A	A	-2.6443
65	E	A	-3.5867
66	H	A	-3.2925
67	A	A	-1.9659
68	A	A	-1.9296
69	D	A	-2.4131
70	A	A	-1.7603
71	Q	A	-1.5898
72	V	A	-0.2686
73	H	A	-1.5762
74	G	A	-1.5106
75	H	A	-1.3912
76	H	A	-0.9723
77	L	A	0.2315
78	P	A	-0.4306
79	G	A	-0.8896
80	H	A	-0.9485
81	S	A	-0.5074
82	T	A	0.0195
83	Y	A	0.6400
84	P	A	-0.2927
85	T	A	-0.7219
86	R	A	-1.8181
87	A	A	-1.0919
88	T	A	-1.0084
89	G	A	-0.9413
90	A	A	-0.4487
91	N	A	-0.8512
92	Y	A	0.3966
93	P	A	-0.3444
94	P	A	-0.4869
95	G	A	-0.5679
96	Q	A	-0.5504
97	I	A	1.2804

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	-2.7613	3.0657
4.5	-2.8833	3.0657
5.0	-3.0305	3.0657
5.5	-3.1498	3.0657
6.0	-3.1872	3.0657
6.5	-3.1143	3.0657
7.0	-2.9467	3.0656
7.5	-2.727	3.0656
8.0	-2.4887	3.0653
8.5	-2.2438	3.0646
9.0	-1.9933	3.0623