Project name: 345

Chain sequence(s)	A: APLTVPQLMTLFNSLKDEILDELKVLEISPSLHSKIVGLCIDFIGSKLQELGLTAVTDDAPIMTDDEFLASLLALGIPQDKAEALLSFVKGKVAEIAAAI
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/52929d358e5544a/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -3.5035
• Maximal score value: 1.5261
• Average score: -0.7683
• Total score value: -76.8311

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	0.3137
2	P	A	0.4477
3	L	A	0.5530
4	T	A	0.6172
5	V	A	1.2594
6	P	A	0.2153
7	Q	A	-0.4213
8	L	A	0.0000
9	M	A	0.4510
10	T	A	-0.1806
11	L	A	-0.1139
12	F	A	-0.8400
13	N	A	-1.9363
14	S	A	-1.7323
15	L	A	0.0000
16	K	A	-2.7361
17	D	A	-3.5035
18	E	A	-3.3481
19	I	A	0.0000
20	L	A	-1.9908
21	D	A	-3.0365
22	E	A	-1.7799
23	L	A	0.0000
24	K	A	-2.2612
25	V	A	-0.0907
26	L	A	-0.9813
27	E	A	-2.1637
28	I	A	0.0000
29	S	A	-0.9329
30	P	A	-0.9747
31	S	A	-0.4637
32	L	A	-0.3622
33	H	A	-0.7700
34	S	A	-0.9938
35	K	A	-1.4802
36	I	A	0.0000
37	V	A	0.0000
38	G	A	-1.2059
39	L	A	-0.8738
40	C	A	0.0000
41	I	A	-0.8847
42	D	A	-1.6116
43	F	A	0.0000
44	I	A	0.0000
45	G	A	-0.6635
46	S	A	-0.9377
47	K	A	-1.0476
48	L	A	0.0000
49	Q	A	-1.0526
50	E	A	-1.5255
51	L	A	-0.0786
52	G	A	-0.4154
53	L	A	0.3299
54	T	A	0.2019
55	A	A	0.7214
56	V	A	0.9373
57	T	A	-1.0883
58	D	A	-2.5155
59	D	A	-2.6255
60	A	A	-1.3596
61	P	A	-0.7508
62	I	A	-0.5745
63	M	A	-0.9794
64	T	A	-1.1705
65	D	A	-1.8818
66	D	A	-2.6151
67	E	A	-2.1862
68	F	A	0.0000
69	L	A	-1.1455
70	A	A	-0.7431
71	S	A	-0.3267
72	L	A	0.0000
73	L	A	-0.1366
74	A	A	0.4225
75	L	A	0.2261
76	G	A	-0.2131
77	I	A	0.0000
78	P	A	-1.5360
79	Q	A	-2.4764
80	D	A	-2.9400
81	K	A	-2.0664
82	A	A	0.0000
83	E	A	-2.1021
84	A	A	-1.3730
85	L	A	0.0000
86	L	A	-1.0367
87	S	A	-0.7889
88	F	A	-0.5497
89	V	A	0.0000
90	K	A	-1.3550
91	G	A	-1.1863
92	K	A	-1.4119
93	V	A	0.0000
94	A	A	-1.1575
95	E	A	-1.7368
96	I	A	-0.3620
97	A	A	0.2308
98	A	A	0.0144
99	A	A	0.4827
100	I	A	1.5261

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	0.1512	3.3742
4.5	0.0346	3.3438
5.0	-0.1134	3.2949
5.5	-0.2747	3.2348
6.0	-0.4279	3.1733
6.5	-0.5567	3.1201
7.0	-0.653	3.0838
7.5	-0.7185	3.0657
8.0	-0.7606	3.0586
8.5	-0.7821	3.0561
9.0	-0.78	3.0554