Project name: ba3e5cfd4064bd2

Chain sequence(s)	A: QVQLQQSGPELVKAPGTSVKVSCKASGYTFTSYWVRQWPGQGLEWMGGILPDSVKDIYFSGSKYSLTISNVQPEDFATYYCQQYFPLTFGQGTKVEI
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ba3e5cfd4064bd2/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -2.1999
• Maximal score value: 2.6825
• Average score: -0.2893
• Total score value: -28.0577

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	Q	A	-0.9939
2	V	A	0.1800
3	Q	A	-0.9782
4	L	A	0.0000
5	Q	A	-1.8351
6	Q	A	0.0000
7	S	A	-1.4682
8	G	A	-1.4379
9	P	A	-1.2222
10	E	A	-1.8218
11	L	A	-0.5782
12	V	A	0.8248
13	K	A	0.0706
14	A	A	-0.2870
15	P	A	-1.1410
16	G	A	-1.3039
17	T	A	-0.6848
18	S	A	-1.2707
19	V	A	0.0000
20	K	A	-1.5482
21	V	A	0.0000
22	S	A	-0.9554
23	C	A	-1.0625
24	K	A	-2.1370
25	A	A	-1.1151
26	S	A	-0.8657
27	G	A	-0.3803
28	Y	A	0.4106
29	T	A	0.3275
30	F	A	1.0057
31	T	A	0.9488
32	S	A	0.0000
33	Y	A	1.3651
34	W	A	0.0000
35	V	A	0.0000
36	R	A	-0.5843
37	Q	A	-0.9133
38	W	A	-1.0220
39	P	A	-0.8424
40	G	A	-1.0539
41	Q	A	-1.6382
42	G	A	-1.0615
43	L	A	-0.2701
44	E	A	-0.7299
45	W	A	1.0170
46	M	A	1.4122
47	G	A	0.0000
48	G	A	0.0000
49	I	A	0.1586
50	L	A	-0.0129
51	P	A	-0.6380
52	D	A	-1.4630
53	S	A	-0.7728
54	V	A	0.1454
55	K	A	-1.3051
56	D	A	-0.3937
57	I	A	1.5559
58	Y	A	1.8541
59	F	A	2.2904
60	S	A	0.9778
61	G	A	-0.4044
62	S	A	-0.7778
63	K	A	-1.5539
64	Y	A	0.1009
65	S	A	0.0000
66	L	A	0.1370
67	T	A	0.0000
68	I	A	-0.8115
69	S	A	-1.4850
70	N	A	-1.9740
71	V	A	0.0000
72	Q	A	-2.0402
73	P	A	-1.5968
74	E	A	-2.1999
75	D	A	-1.5195
76	F	A	-0.7207
77	A	A	0.0000
78	T	A	-0.6040
79	Y	A	0.0000
80	Y	A	0.0217
81	C	A	0.0000
82	Q	A	0.0000
83	Q	A	0.0000
84	Y	A	2.4949
85	F	A	2.6636
86	P	A	2.0548
87	L	A	2.6825
88	T	A	1.8773
89	F	A	1.4431
90	G	A	0.0000
91	Q	A	-1.2706
92	G	A	-0.8550
93	T	A	0.0000
94	K	A	-1.3917
95	V	A	0.0000
96	E	A	-0.7936
97	I	A	-0.2912

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	0.4642	6.349
4.5	0.4059	6.349
5.0	0.3359	6.349
5.5	0.2686	6.349
6.0	0.2192	6.349
6.5	0.2002	6.349
7.0	0.2126	6.349
7.5	0.2454	6.349
8.0	0.288	6.3489
8.5	0.3365	6.3487
9.0	0.3914	6.3479