Project name: db1ae523144a50d

Chain sequence(s)	A: ELTQSPSSLSASVGDRVTITCRASQSISKYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQSYSTPWTFGQETKVEIK
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/db1ae523144a50d/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)

• Minimal score value: -2.9609
• Maximal score value: 1.1948
• Average score: -0.6139
• Total score value: -64.4574

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	-2.0612
2	L	A	0.0000
3	T	A	-1.5131
4	Q	A	0.0000
5	S	A	-1.0642
6	P	A	-0.8236
7	S	A	-1.2042
8	S	A	-1.3080
9	L	A	-0.7607
10	S	A	-1.0143
11	A	A	0.0000
12	S	A	-0.2355
13	V	A	0.5780
14	G	A	-0.6510
15	D	A	-1.4873
16	R	A	-2.1847
17	V	A	0.0000
18	T	A	-0.6106
19	I	A	0.0000
20	T	A	-0.8942
21	C	A	0.0000
22	R	A	-2.9609
23	A	A	0.0000
24	S	A	-1.9675
25	Q	A	-2.1523
26	S	A	-1.2599
27	I	A	0.0000
28	S	A	-0.9769
29	K	A	-1.2751
30	Y	A	0.5568
31	L	A	0.0000
32	N	A	0.4653
33	W	A	0.0000
34	Y	A	-0.0167
35	Q	A	0.0000
36	Q	A	-1.5724
37	K	A	-1.9305
38	P	A	-1.3052
39	G	A	-1.6049
40	K	A	-2.4218
41	A	A	-1.4381
42	P	A	-1.2808
43	K	A	-1.3845
44	L	A	-0.1302
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	0.6476
48	A	A	-0.1929
49	A	A	0.0000
50	S	A	-0.6319
51	S	A	-0.0223
52	L	A	0.2416
53	Q	A	-0.2659
54	S	A	-0.4318
55	G	A	-0.5635
56	V	A	-0.3507
57	P	A	-0.3735
58	S	A	-0.4297
59	R	A	-0.6930
60	F	A	0.0000
61	S	A	-0.3218
62	G	A	-0.5825
63	S	A	-1.5812
64	R	A	-2.9081
65	S	A	-1.9909
66	G	A	-1.8705
67	T	A	-2.1561
68	D	A	-2.3802
69	F	A	0.0000
70	T	A	-1.0994
71	L	A	0.0000
72	T	A	-0.6013
73	I	A	0.0000
74	S	A	-1.2518
75	S	A	-1.0408
76	L	A	0.0000
77	Q	A	-0.7917
78	P	A	-0.7370
79	E	A	-1.6838
80	D	A	0.0000
81	F	A	-0.7244
82	A	A	0.0000
83	T	A	0.0000
84	Y	A	0.0000
85	Y	A	-0.3710
86	C	A	0.0000
87	Q	A	0.0000
88	Q	A	0.0000
89	S	A	0.9619
90	Y	A	0.9355
91	S	A	0.5005
92	T	A	0.2498
93	P	A	0.4736
94	W	A	1.1948
95	T	A	0.6662
96	F	A	0.8042
97	G	A	0.0000
98	Q	A	-1.5101
99	E	A	-1.5915
100	T	A	0.0000
101	K	A	-2.0974
102	V	A	0.0000
103	E	A	-1.4610
104	I	A	0.4591
105	K	A	-0.9943

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	-0.775	4.7457
4.5	-0.8124	4.7049
5.0	-0.8551	4.6566
5.5	-0.8925	4.6086
6.0	-0.9116	4.5685
6.5	-0.9023	4.5426
7.0	-0.8663	4.5303
7.5	-0.8148	4.5256
8.0	-0.7562	4.524
8.5	-0.6941	4.5234
9.0	-0.6297	4.5229