Project name: hdrc [mutate: KV37A] [mutate: VF37A] [mutate: FK37A]

Chain sequence(s)	A: GIPEFKQKALVAKVSQREEMVKKCLGELTEVCKSLGFVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTSPAEDS
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	FK37A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.583083 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                                                       (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dc2aaf54085ea00/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)

• Minimal score value: -3.7534
• Maximal score value: 2.0454
• Average score: -1.0993
• Total score value: -111.0305

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	G	A	0.2545
2	I	A	1.4476
3	P	A	0.1755
4	E	A	-1.4046
5	F	A	-0.2795
6	K	A	-1.8704
7	Q	A	-2.2390
8	K	A	-2.2245
9	A	A	-0.3963
10	L	A	1.1704
11	V	A	2.0454
12	A	A	0.5612
13	K	A	-0.6910
14	V	A	0.1748
15	S	A	-1.1872
16	Q	A	-1.6704
17	R	A	-2.6378
18	E	A	-3.3657
19	E	A	-3.3289
20	M	A	0.0000
21	V	A	-3.0774
22	K	A	-3.6454
23	K	A	-2.9607
24	C	A	0.0000
25	L	A	-1.7327
26	G	A	-1.7679
27	E	A	-1.8785
28	L	A	0.0000
29	T	A	-1.4308
30	E	A	-2.5522
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-2.0389
34	S	A	-1.3875
35	L	A	0.0000
36	G	A	0.0000
37	K	A	-1.0581	mutated: FK37A
38	V	A	1.1180
39	F	A	0.9682
40	G	A	0.1547
41	V	A	0.1596
42	H	A	-0.4997
43	Y	A	-0.4891
44	F	A	1.0490
45	N	A	0.0461
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2204
49	T	A	-0.7043
50	V	A	-1.0588
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-2.2258
54	K	A	-2.2693
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-2.8996
58	S	A	-1.3928
59	L	A	0.0000
60	S	A	-0.9466
61	S	A	-1.1150
62	D	A	-1.0819
63	P	A	-1.6462
64	E	A	-2.1522
65	V	A	-0.9290
66	L	A	0.0000
67	L	A	-2.0217
68	Q	A	-2.0766
69	I	A	0.0000
70	D	A	-2.5863
71	G	A	-1.7486
72	V	A	0.0000
73	T	A	-2.6541
74	E	A	-3.7534
75	D	A	-3.7425
76	K	A	-2.7412
77	L	A	-2.8445
78	E	A	-3.6533
79	K	A	-2.9559
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.0624
83	E	A	-1.2053
84	V	A	0.0000
85	I	A	-0.5084
86	S	A	-0.6542
87	V	A	-0.8179
88	L	A	0.0000
89	Q	A	-1.8082
90	K	A	-1.5919
91	Y	A	0.0000
92	S	A	-1.3633
93	E	A	-2.4709
94	W	A	-0.6746
95	T	A	-0.6181
96	S	A	-0.7415
97	P	A	-1.0559
98	A	A	-1.9136
99	E	A	-3.1490
100	D	A	-2.9989
101	S	A	-1.4872

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	-0.7498	4.0261
4.5	-0.879	3.964
5.0	-1.0441	3.8733
5.5	-1.2101	3.7691
6.0	-1.3364	3.6676
6.5	-1.39	3.5853
7.0	-1.3669	3.5344
7.5	-1.2928	3.5112
8.0	-1.1943	3.5026
8.5	-1.0831	3.4997
9.0	-0.9614	3.4988