Project name: a412a4c0fa74645

Chain sequence(s)	A: ELTQSPGTLSLSPGERATLSCRASQSVSSRYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSPLTFGGGTKVEIK
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a412a4c0fa74645/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)

• Minimal score value: -3.4542
• Maximal score value: 1.4282
• Average score: -0.7606
• Total score value: -80.626

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	E	A	-1.9422
2	L	A	-1.3209
3	T	A	-1.1423
4	Q	A	0.0000
5	S	A	-0.8709
6	P	A	-0.6362
7	G	A	-0.8570
8	T	A	-0.6828
9	L	A	-0.2383
10	S	A	-0.2658
11	L	A	-0.5706
12	S	A	-1.0777
13	P	A	-1.7046
14	G	A	-2.1472
15	E	A	-2.7718
16	R	A	-3.1870
17	A	A	0.0000
18	T	A	-0.5341
19	L	A	0.0000
20	S	A	-0.8988
21	C	A	0.0000
22	R	A	-2.7034
23	A	A	-2.0277
24	S	A	-1.9014
25	Q	A	-2.0862
26	S	A	-1.3054
27	V	A	-1.0949
28	S	A	-0.9895
29	S	A	-1.2098
30	R	A	-1.6887
31	Y	A	-0.4702
32	L	A	0.0000
33	A	A	0.0000
34	W	A	0.0000
35	Y	A	0.0942
36	Q	A	0.0000
37	Q	A	-1.3080
38	K	A	-1.7785
39	P	A	-1.1350
40	G	A	-1.3842
41	Q	A	-2.0156
42	A	A	-1.3101
43	P	A	-1.3266
44	R	A	-1.6367
45	L	A	-0.3392
46	L	A	0.0000
47	I	A	0.0000
48	Y	A	0.1772
49	G	A	-0.7419
50	A	A	0.0000
51	S	A	-0.7562
52	S	A	-0.7908
53	R	A	-1.3965
54	A	A	0.0000
55	T	A	-0.4854
56	G	A	-0.8024
57	I	A	-0.9137
58	P	A	-1.2398
59	D	A	-2.3678
60	R	A	-1.9796
61	F	A	0.0000
62	S	A	-0.8792
63	G	A	0.0000
64	S	A	-0.6032
65	G	A	-1.0211
66	S	A	-1.2838
67	G	A	-1.2238
68	T	A	-1.7324
69	D	A	-2.1839
70	F	A	0.0000
71	T	A	-0.7418
72	L	A	0.0000
73	T	A	-0.7721
74	I	A	0.0000
75	S	A	-2.4078
76	R	A	-3.4542
77	L	A	0.0000
78	E	A	-2.3895
79	P	A	-1.4308
80	E	A	-2.2862
81	D	A	0.0000
82	F	A	-0.6205
83	A	A	0.0000
84	V	A	-0.3918
85	Y	A	0.0000
86	Y	A	0.3032
87	C	A	0.0000
88	Q	A	0.0000
89	Q	A	0.0000
90	Y	A	0.6842
91	G	A	-0.2825
92	S	A	-0.0090
93	S	A	0.0457
94	P	A	0.2615
95	L	A	1.4282
96	T	A	0.8760
97	F	A	1.3579
98	G	A	0.0000
99	G	A	-0.4638
100	G	A	-0.2469
101	T	A	0.0000
102	K	A	-0.9148
103	V	A	0.0000
104	E	A	-0.2539
105	I	A	0.6573
106	K	A	-0.8850

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	-0.7422	3.5452
4.5	-0.795	3.4711
5.0	-0.857	3.388
5.5	-0.9182	3.3089
6.0	-0.9686	3.2468
6.5	-1.0005	3.2101
7.0	-1.0139	3.1939
7.5	-1.015	3.188
8.0	-1.0091	3.1861
8.5	-0.9976	3.1854
9.0	-0.9799	3.185