Project name: dbe45a58557b580 [mutate: MA1A]

Chain sequence(s)	A: MALWMRLLPLLALLALWGPDPAAAFVNQHLCGSHLVEALYLVCGERGFFYTPKTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN
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	MA1A
Energy difference between WT (input) and mutated protein (by FoldX)	0.569675 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:24)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df54f0aa40ca27d/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -4.0508
• Maximal score value: 3.3876
• Average score: 0.2915
• Total score value: 32.0625

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	A	A	0.7958	mutated: MA1A
2	A	A	1.1420
3	L	A	2.0834
4	W	A	2.2245
5	M	A	1.6337
6	R	A	0.1987
7	L	A	1.5252
8	L	A	1.9860
9	P	A	1.1649
10	L	A	1.9518
11	L	A	2.4946
12	A	A	2.4290
13	L	A	3.2281
14	L	A	3.3876
15	A	A	2.0421
16	L	A	2.6938
17	W	A	2.4653
18	G	A	1.0675
19	P	A	-0.4788
20	D	A	-1.5161
21	P	A	-0.9931
22	A	A	-0.1391
23	A	A	0.5580
24	A	A	1.0334
25	F	A	2.4347
26	V	A	1.7018
27	N	A	-0.4114
28	Q	A	-1.0948
29	H	A	-0.7014
30	L	A	1.1153
31	C	A	1.2565
32	G	A	0.5825
33	S	A	0.0801
34	H	A	-0.0730
35	L	A	1.5999
36	V	A	1.5901
37	E	A	0.2356
38	A	A	1.4746
39	L	A	2.3848
40	Y	A	2.8021
41	L	A	2.7389
42	V	A	2.4593
43	C	A	1.5498
44	G	A	0.0876
45	E	A	-2.1337
46	R	A	-2.1025
47	G	A	-0.2511
48	F	A	2.4522
49	F	A	3.1506
50	Y	A	2.4153
51	T	A	0.7604
52	P	A	-0.7740
53	K	A	-2.1583
54	T	A	-2.5321
55	R	A	-3.6636
56	R	A	-3.9937
57	E	A	-4.0508
58	A	A	-2.6920
59	E	A	-3.0590
60	D	A	-2.1554
61	L	A	0.0371
62	Q	A	-0.0893
63	V	A	0.7635
64	G	A	-0.1702
65	Q	A	-0.5560
66	V	A	0.5121
67	E	A	-0.5393
68	L	A	0.6006
69	G	A	-0.4749
70	G	A	-0.6890
71	G	A	-1.0199
72	P	A	-0.8791
73	G	A	-0.8475
74	A	A	-0.4933
75	G	A	-0.4433
76	S	A	-0.0920
77	L	A	0.6935
78	Q	A	-0.3489
79	P	A	0.3051
80	L	A	1.2773
81	A	A	0.5688
82	L	A	1.1519
83	E	A	-0.9374
84	G	A	-1.1025
85	S	A	-0.8045
86	L	A	-0.4413
87	Q	A	-2.1142
88	K	A	-2.6443
89	R	A	-2.3400
90	G	A	-0.8926
91	I	A	1.1424
92	V	A	1.3475
93	E	A	-1.0142
94	Q	A	-0.3068
95	C	A	1.1968
96	C	A	1.1789
97	T	A	0.2461
98	S	A	0.8051
99	I	A	2.4963
100	C	A	1.9353
101	S	A	1.5532
102	L	A	1.4697
103	Y	A	0.9136
104	Q	A	-0.4178
105	L	A	0.3402
106	E	A	-1.1948
107	N	A	-1.2090
108	Y	A	0.5087
109	C	A	0.1094
110	N	A	-1.0321

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.3838	6.7287
4.5	1.317	6.7287
5.0	1.2233	6.7287
5.5	1.1211	6.7287
6.0	1.0298	6.7287
6.5	0.9621	6.7287
7.0	0.9217	6.7287
7.5	0.9033	6.7286
8.0	0.8976	6.7284
8.5	0.8983	6.7278
9.0	0.9039	6.7259