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

Chain sequence(s)	A: GIPEFKQKALVAKVSQREEMVKKCLGELTEVCKSLGVVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTSPAEDS
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	VF37A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0309384 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                                                       (00:01:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72ea2e049195519/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -3.7588
• Maximal score value: 2.9735
• Average score: -0.9587
• Total score value: -96.8244

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	-1.8691
7	Q	A	-2.2374
8	K	A	-2.2227
9	A	A	-0.3927
10	L	A	1.1782
11	V	A	2.0491
12	A	A	0.5630
13	K	A	-0.6898
14	V	A	0.1731
15	S	A	-1.1907
16	Q	A	-1.6754
17	R	A	-2.6440
18	E	A	-3.3753
19	E	A	-3.3471
20	M	A	0.0000
21	V	A	-3.0856
22	K	A	-3.6590
23	K	A	-2.9687
24	C	A	0.0000
25	L	A	-1.7350
26	G	A	-1.7697
27	E	A	-1.8796
28	L	A	0.0000
29	T	A	-1.2453
30	E	A	-2.3172
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-0.4248
34	S	A	0.0635
35	L	A	0.0000
36	G	A	0.0000
37	F	A	2.7382	mutated: VF37A
38	V	A	2.9735
39	F	A	2.1071
40	G	A	1.3517
41	V	A	1.1706
42	H	A	0.3668
43	Y	A	0.3366
44	F	A	1.1562
45	N	A	0.1273
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2199
49	T	A	-0.7037
50	V	A	-1.0577
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-2.2251
54	K	A	-2.2650
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-2.8996
58	S	A	-1.3917
59	L	A	0.0000
60	S	A	-0.9461
61	S	A	-1.1144
62	D	A	-1.0818
63	P	A	-1.6465
64	E	A	-2.1526
65	V	A	-0.9288
66	L	A	0.0000
67	L	A	-2.0218
68	Q	A	-2.0762
69	I	A	0.0000
70	D	A	-2.5856
71	G	A	-1.7486
72	V	A	0.0000
73	T	A	-2.6577
74	E	A	-3.7588
75	D	A	-3.7528
76	K	A	-2.7534
77	L	A	-2.8547
78	E	A	-3.6710
79	K	A	-2.9925
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.0709
83	E	A	-1.2180
84	V	A	0.0000
85	I	A	-0.5051
86	S	A	-0.6525
87	V	A	-0.8168
88	L	A	0.0000
89	Q	A	-1.8074
90	K	A	-1.5916
91	Y	A	0.0000
92	S	A	-1.3636
93	E	A	-2.4713
94	W	A	-0.6750
95	T	A	-0.6186
96	S	A	-0.7423
97	P	A	-1.0561
98	A	A	-1.9131
99	E	A	-3.1492
100	D	A	-2.9990
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	-0.4765	4.6116
4.5	-0.6062	4.6145
5.0	-0.7719	4.6234
5.5	-0.9392	4.6478
6.0	-1.0693	4.7033
6.5	-1.1323	4.7949
7.0	-1.1248	4.9015
7.5	-1.0704	4.9967
8.0	-0.9934	5.0749
8.5	-0.9042	5.1432
9.0	-0.8048	5.2067