Project name: 3201 [mutate: PA52A]

Chain sequence(s)	A: SDIEKVKEKLQAMIDKVECILEKGEPGEKILEEVRKMIEEILEEVECSGQSPEMIEQVREKLEEMIKEVECKLKKGEPGKSILDFVRKMADEILAEVECKSSSSKGKK
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	PA52A
Energy difference between WT (input) and mutated protein (by FoldX)	1.58786 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:03:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/46e46e7688c2075/tmp/folded.pdb                (00:03:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)

• Minimal score value: -4.7425
• Maximal score value: 0.0
• Average score: -2.2049
• Total score value: -238.1241

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	S	A	-1.9452
2	D	A	-3.1124
3	I	A	-2.8949
4	E	A	-4.1037
5	K	A	-4.3278
6	V	A	0.0000
7	K	A	-4.0224
8	E	A	-4.1409
9	K	A	-3.0275
10	L	A	0.0000
11	Q	A	-3.4101
12	A	A	-2.2890
13	M	A	0.0000
14	I	A	-2.4535
15	D	A	-2.7683
16	K	A	-2.1940
17	V	A	0.0000
18	E	A	-2.7862
19	C	A	-2.0523
20	I	A	0.0000
21	L	A	-2.5136
22	E	A	-3.2338
23	K	A	-3.0187
24	G	A	-2.2359
25	E	A	-2.3142
26	P	A	-1.7600
27	G	A	-2.2699
28	E	A	-3.4056
29	K	A	-3.3243
30	I	A	0.0000
31	L	A	-3.0768
32	E	A	-3.9833
33	E	A	-3.2326
34	V	A	0.0000
35	R	A	-4.2695
36	K	A	-3.9604
37	M	A	0.0000
38	I	A	0.0000
39	E	A	-3.8243
40	E	A	-3.0267
41	I	A	0.0000
42	L	A	-2.6553
43	E	A	-3.0307
44	E	A	-2.6293
45	V	A	0.0000
46	E	A	-2.4353
47	C	A	-1.1898
48	S	A	-1.3219
49	G	A	-1.1253
50	Q	A	-1.4874
51	S	A	-1.6186
52	A	A	-1.8008	mutated: PA52A
53	E	A	-2.7115
54	M	A	0.0000
55	I	A	-3.0404
56	E	A	-3.7678
57	Q	A	-3.3664
58	V	A	0.0000
59	R	A	-4.7425
60	E	A	-4.6392
61	K	A	-3.9372
62	L	A	0.0000
63	E	A	-4.6425
64	E	A	-4.3792
65	M	A	0.0000
66	I	A	-3.0505
67	K	A	-3.3986
68	E	A	-2.9190
69	V	A	0.0000
70	E	A	-2.8147
71	C	A	-2.2577
72	K	A	-2.3676
73	L	A	-2.5311
74	K	A	-3.2348
75	K	A	-3.0803
76	G	A	-2.3362
77	E	A	-2.2111
78	P	A	-1.4158
79	G	A	-1.9385
80	K	A	-2.6898
81	S	A	-1.8632
82	I	A	0.0000
83	L	A	-2.5182
84	D	A	-3.3044
85	F	A	-2.4615
86	V	A	0.0000
87	R	A	-4.1632
88	K	A	-3.8931
89	M	A	0.0000
90	A	A	0.0000
91	D	A	-3.6741
92	E	A	-3.0220
93	I	A	0.0000
94	L	A	-1.9089
95	A	A	-1.5396
96	E	A	-1.6325
97	V	A	0.0000
98	E	A	-2.2065
99	C	A	-1.0221
100	K	A	-1.5880
101	S	A	-1.4588
102	S	A	-1.4457
103	S	A	-1.4490
104	S	A	-1.6902
105	K	A	-2.8209
106	G	A	-2.6367
107	K	A	-3.2515
108	K	A	-2.8294

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	-2.1067	0.9933
4.5	-2.2908	0.7573
5.0	-2.5428	0.4079
5.5	-2.8133	0.0
6.0	-3.0406	0.0
6.5	-3.1701	0.0
7.0	-3.1845	0.0
7.5	-3.111	0.0
8.0	-2.9905	0.0
8.5	-2.8479	0.0
9.0	-2.6919	0.0