Project name: hdrc [mutate: KV37A]

Chain sequence(s)	A: GIPEFKQKALVAKVSQREEMVKKCLGELTEVCKSLGKVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTSPAEDS
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	KV37A
Energy difference between WT (input) and mutated protein (by FoldX)	0.498511 kcal/mol

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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/385367604653de4/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)

• Minimal score value: -3.7632
• Maximal score value: 2.7948
• Average score: -0.9653
• Total score value: -97.4971

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	-1.8717
7	Q	A	-2.2420
8	K	A	-2.2277
9	A	A	-0.4015
10	L	A	1.1614
11	V	A	2.0407
12	A	A	0.5594
13	K	A	-0.6970
14	V	A	0.1660
15	S	A	-1.1997
16	Q	A	-1.7042
17	R	A	-2.6980
18	E	A	-3.4512
19	E	A	-3.3842
20	M	A	0.0000
21	V	A	0.0000
22	K	A	-3.7074
23	K	A	-3.0107
24	C	A	0.0000
25	L	A	-1.7660
26	G	A	-1.7857
27	E	A	-1.8800
28	L	A	0.0000
29	T	A	-1.4477
30	E	A	-2.5783
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-1.2278
34	S	A	-0.3659
35	L	A	0.0000
36	G	A	0.0000
37	V	A	2.3907	mutated: KV37A
38	V	A	2.7948
39	F	A	1.9936
40	G	A	1.3204
41	V	A	1.0660
42	H	A	0.1978
43	Y	A	0.0329
44	F	A	1.0487
45	N	A	0.0504
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2212
49	T	A	-0.7063
50	V	A	-1.0623
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-2.2556
54	K	A	-2.3035
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-2.9610
58	S	A	-1.4291
59	L	A	0.0000
60	S	A	-0.9621
61	S	A	-1.1064
62	D	A	-1.0685
63	P	A	-1.6374
64	E	A	-2.1459
65	V	A	-0.9193
66	L	A	0.0000
67	L	A	-2.0206
68	Q	A	-2.0768
69	I	A	0.0000
70	D	A	-2.5893
71	G	A	-1.7499
72	V	A	0.0000
73	T	A	-2.6629
74	E	A	-3.7632
75	D	A	-3.7592
76	K	A	-2.7627
77	L	A	-2.8585
78	E	A	-3.6787
79	K	A	-3.0060
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.0726
83	E	A	-1.2193
84	V	A	0.0000
85	I	A	-0.4977
86	S	A	-0.6491
87	V	A	-0.8154
88	L	A	0.0000
89	Q	A	-1.8045
90	K	A	-1.5907
91	Y	A	0.0000
92	S	A	-1.3625
93	E	A	-2.4723
94	W	A	-0.6761
95	T	A	-0.6379
96	S	A	-0.7451
97	P	A	-1.0635
98	A	A	-1.9170
99	E	A	-3.1501
100	D	A	-2.9993
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	-0.5765	4.0252
4.5	-0.7048	3.9624
5.0	-0.8681	3.8713
5.5	-1.0326	3.767
6.0	-1.1599	3.6657
6.5	-1.2196	3.584
7.0	-1.2082	3.5337
7.5	-1.1498	3.5109
8.0	-1.0687	3.5025
8.5	-0.9752	3.4997
9.0	-0.8712	3.4988