Project name: 395

Chain sequence(s)	A: AFKAGDIVLALDTDSQTYQPALVVSVEDGKAAVLFLTVPEDPDVPGLCMAVIPVSQLQAASAADVALAKKILSDGLDMPFEVAKAKLLAFFQDKFAKAKA
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e1766af0e9c6a8/tmp/folded.pdb                 (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)

• Minimal score value: -3.113
• Maximal score value: 1.6579
• Average score: -0.6788
• Total score value: -67.8822

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	-0.0084
2	F	A	-0.3685
3	K	A	-1.6149
4	A	A	-0.7215
5	G	A	0.0000
6	D	A	-0.5215
7	I	A	-0.1275
8	V	A	0.0000
9	L	A	-0.0169
10	A	A	0.0000
11	L	A	-0.5740
12	D	A	-1.0538
13	T	A	-1.4783
14	D	A	-2.3295
15	S	A	-1.6503
16	Q	A	-1.8355
17	T	A	-0.8200
18	Y	A	-0.0736
19	Q	A	-0.2137
20	P	A	0.0000
21	A	A	0.0000
22	L	A	0.0000
23	V	A	0.0000
24	V	A	0.0000
25	S	A	-0.5889
26	V	A	-1.2111
27	E	A	-3.0820
28	D	A	-3.1130
29	G	A	-2.3080
30	K	A	-1.9451
31	A	A	0.0000
32	A	A	0.0000
33	V	A	0.0000
34	L	A	0.0000
35	F	A	0.0000
36	L	A	0.0000
37	T	A	0.8599
38	V	A	1.1384
39	P	A	-0.5710
40	E	A	-2.0286
41	D	A	-1.9972
42	P	A	-1.4387
43	D	A	-1.7664
44	V	A	-0.0588
45	P	A	-0.0723
46	G	A	-0.0248
47	L	A	0.8268
48	C	A	1.1752
49	M	A	1.1244
50	A	A	1.2162
51	V	A	1.6579
52	I	A	0.0000
53	P	A	-0.7287
54	V	A	-0.6324
55	S	A	-0.5748
56	Q	A	-0.4684
57	L	A	0.0000
58	Q	A	-0.6028
59	A	A	-0.2252
60	A	A	-0.0656
61	S	A	-0.0040
62	A	A	0.2297
63	A	A	0.1914
64	D	A	-0.0163
65	V	A	0.2625
66	A	A	-0.1090
67	L	A	0.1077
68	A	A	0.0000
69	K	A	-1.8518
70	K	A	-2.2329
71	I	A	-0.9703
72	L	A	0.0000
73	S	A	-2.2134
74	D	A	-3.0003
75	G	A	-1.6467
76	L	A	-1.1130
77	D	A	-2.1021
78	M	A	-1.1817
79	P	A	-1.1508
80	F	A	-1.5556
81	E	A	-1.6132
82	V	A	-0.2433
83	A	A	0.0000
84	K	A	-0.7501
85	A	A	-0.3962
86	K	A	-0.5587
87	L	A	0.2173
88	L	A	0.0610
89	A	A	-0.0354
90	F	A	0.8767
91	F	A	-0.2210
92	Q	A	-1.2216
93	D	A	-2.2804
94	K	A	-2.0637
95	F	A	-1.4224
96	A	A	-2.2707
97	K	A	-2.9351
98	A	A	-2.0339
99	K	A	-2.4225
100	A	A	-1.2995

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	0.0436	3.6231
4.5	-0.0527	3.5211
5.0	-0.1702	3.4077
5.5	-0.2876	3.3052
6.0	-0.3814	3.2379
6.5	-0.4336	3.2206
7.0	-0.4451	3.2436
7.5	-0.4306	3.288
8.0	-0.402	3.3443
8.5	-0.3615	3.4152
9.0	-0.304	3.5118