Project name: e444f0747f04b73

Chain sequence(s)	A: QVQLVESGGSLRLSCAASGAVFRIFAVNWWRQAPGKQRELVATITSAGDTKYHDSVKGRFTISRDIAKNTVALQMNNLKPEDTAVYQCNVLKYWGQGTQVTVSS
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 globular. Max 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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e444f0747f04b73/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)

• Minimal score value: -3.0376
• Maximal score value: 1.5438
• Average score: -0.7582
• Total score value: -78.8506

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	-0.6946
2	V	A	1.2435
3	Q	A	1.0114
4	L	A	1.3853
5	V	A	-0.2619
6	E	A	-1.9192
7	S	A	-1.8279
8	G	A	-1.7685
9	G	A	-1.3656
10	S	A	-1.5891
11	L	A	-1.1924
12	R	A	-2.0468
13	L	A	0.0000
14	S	A	-0.8993
15	C	A	0.0000
16	A	A	-0.6445
17	A	A	-0.2700
18	S	A	-0.3938
19	G	A	-0.7249
20	A	A	-0.0464
21	V	A	0.5892
22	F	A	0.0000
23	R	A	-0.8196
24	I	A	1.5438
25	F	A	1.5082
26	A	A	0.4299
27	V	A	0.0000
28	N	A	0.0876
29	W	A	0.0000
30	W	A	0.0123
31	R	A	0.0000
32	Q	A	-1.8242
33	A	A	-1.7995
34	P	A	-1.3400
35	G	A	-1.8647
36	K	A	-3.0376
37	Q	A	-2.7991
38	R	A	-2.1275
39	E	A	-1.2013
40	L	A	-0.1246
41	V	A	0.0000
42	A	A	0.0000
43	T	A	0.0000
44	I	A	0.0000
45	T	A	-0.9426
46	S	A	-0.3688
47	A	A	-0.5210
48	G	A	-1.5358
49	D	A	-2.2688
50	T	A	-1.7676
51	K	A	-2.4841
52	Y	A	-1.8273
53	H	A	-1.9784
54	D	A	-2.9003
55	S	A	-1.8797
56	V	A	0.0000
57	K	A	-2.9761
58	G	A	-1.9443
59	R	A	-1.8533
60	F	A	0.0000
61	T	A	-1.0518
62	I	A	0.0000
63	S	A	-1.2167
64	R	A	-2.3083
65	D	A	-1.7673
66	I	A	-1.0351
67	A	A	-1.0662
68	K	A	-1.9332
69	N	A	-1.5537
70	T	A	-1.3525
71	V	A	0.0000
72	A	A	0.0000
73	L	A	0.0000
74	Q	A	-1.2610
75	M	A	0.0000
76	N	A	-1.9307
77	N	A	-2.2395
78	L	A	0.0000
79	K	A	-1.9965
80	P	A	-1.6254
81	E	A	-2.0778
82	D	A	0.0000
83	T	A	-0.7047
84	A	A	0.0000
85	V	A	-0.0670
86	Y	A	0.0000
87	Q	A	-0.4546
88	C	A	0.0000
89	N	A	0.0000
90	V	A	0.0000
91	L	A	0.9261
92	K	A	-0.5575
93	Y	A	0.5693
94	W	A	0.2930
95	G	A	-0.3301
96	Q	A	-1.2145
97	G	A	-0.7488
98	T	A	-0.4468
99	Q	A	0.0528
100	V	A	0.0000
101	T	A	0.1394
102	V	A	0.0000
103	S	A	-0.9534
104	S	A	-0.9182

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	-0.8258	2.2977
4.5	-0.8656	2.2977
5.0	-0.9108	2.2977
5.5	-0.9511	2.2977
6.0	-0.976	2.2977
6.5	-0.9773	2.2977
7.0	-0.9555	2.2977
7.5	-0.9182	2.2977
8.0	-0.8723	2.2977
8.5	-0.82	2.2977
9.0	-0.7608	2.2977