Project name: 4164a8c297a028f [mutate: VV34A] [mutate: VA34A]

Chain sequence(s)	A: LKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSALIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	VA34A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.355338 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:47)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c71fb77ff87598/tmp/folded.pdb                 (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:04)

• Minimal score value: -3.7668
• Maximal score value: 0.935
• Average score: -1.4105
• Total score value: -117.0724

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
3	L	A	0.2788
4	K	A	-1.7039
5	H	A	-1.7884
6	S	A	-1.5942
7	I	A	0.0000
8	S	A	-1.3875
9	D	A	-1.4522
10	Y	A	-1.4815
11	T	A	-1.9662
12	E	A	-2.5581
13	A	A	-1.5584
14	E	A	-2.1012
15	F	A	0.0000
16	L	A	-1.1027
17	Q	A	-1.5921
18	L	A	-0.6340
19	V	A	0.0000
20	T	A	-0.9911
21	T	A	-1.1094
22	I	A	0.0000
23	C	A	-0.7032
24	N	A	-1.7230
25	A	A	-1.6734
26	D	A	-2.4828
27	T	A	-1.9388
28	S	A	-1.4306
29	S	A	-2.1404
30	E	A	-3.3515
31	E	A	-3.4899
32	E	A	-3.0325
33	L	A	-2.2404
34	A	A	-1.8924	mutated: VA34A
35	K	A	-2.4771
36	L	A	-1.2852
37	V	A	-0.8879
38	T	A	-1.2238
39	H	A	-1.6601
40	F	A	0.0000
41	E	A	-2.2633
42	E	A	-2.9459
43	M	A	0.0000
44	T	A	0.0000
45	E	A	-2.8400
46	H	A	-1.6435
47	P	A	-0.9022
48	S	A	-0.6463
49	G	A	-0.8894
50	S	A	0.1237
51	A	A	0.3491
52	L	A	0.0000
53	I	A	0.0000
54	Y	A	0.9350
55	Y	A	0.6716
56	P	A	-1.5905
57	K	A	-3.0535
58	E	A	-3.1987
59	G	A	-2.8206
60	D	A	-3.3754
61	D	A	-3.7668
62	D	A	-2.8494
63	S	A	-1.6764
64	P	A	-1.1908
65	S	A	-1.1653
66	G	A	0.0000
67	I	A	0.0000
68	V	A	0.0000
69	N	A	-2.5071
70	T	A	-1.8982
71	V	A	0.0000
72	K	A	-2.4738
73	Q	A	-2.1115
74	W	A	-1.5006
75	R	A	0.0000
76	A	A	-1.3110
77	A	A	-0.9733
78	N	A	-1.3440
79	G	A	-1.2981
80	K	A	-1.8550
81	S	A	-1.2708
82	G	A	-1.6880
83	F	A	-1.5864
84	K	A	-2.1636
85	Q	A	-1.9773

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.9063	1.3728
4.5	-1.0437	1.3235
5.0	-1.2193	1.2664
5.5	-1.4034	1.2083
6.0	-1.5623	1.1554
6.5	-1.6664	1.1142
7.0	-1.7078	1.0873
7.5	-1.7045	1.0708
8.0	-1.6769	1.0604
8.5	-1.6335	1.056
9.0	-1.5751	1.06