Project name: 189c6993f9d3f0e

Chain sequence(s)	A: ATDKPKGKIQVIVKTQAVHEAVKFLCMDAPVISWGRQNGEVEDANSLKCGRAVDQMRFSQESMYKVFFNLEVHRIEHFIKKIKDLIGSGKACKQKFVWAD
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]                                                (00:00:00)
[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 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                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/189c6993f9d3f0e/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)

• Minimal score value: -3.4048
• Maximal score value: 1.4001
• Average score: -1.1886
• Total score value: -118.8566

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	-0.5668
2	T	A	-1.1755
3	D	A	-2.3950
4	K	A	-2.0871
5	P	A	-1.6488
6	K	A	-1.7585
7	G	A	0.0000
8	K	A	-0.0206
9	I	A	0.0000
10	Q	A	-0.5619
11	V	A	0.0000
12	I	A	0.0000
13	V	A	0.0000
14	K	A	-1.5503
15	T	A	-1.8800
16	Q	A	-2.1924
17	A	A	0.0000
18	V	A	0.0000
19	H	A	-2.9741
20	E	A	-2.7376
21	A	A	0.0000
22	V	A	0.0000
23	K	A	-1.7269
24	F	A	-0.5335
25	L	A	0.0000
26	C	A	-0.2740
27	M	A	0.7503
28	D	A	-0.2895
29	A	A	0.0000
30	P	A	-0.4498
31	V	A	0.0000
32	I	A	-0.7922
33	S	A	-1.2099
34	W	A	0.0000
35	G	A	0.0000
36	R	A	-3.3986
37	Q	A	-2.5728
38	N	A	-2.5953
39	G	A	-2.7142
40	E	A	-3.0667
41	V	A	-2.2980
42	E	A	-3.1955
43	D	A	-3.0004
44	A	A	0.0000
45	N	A	-2.1814
46	S	A	-1.5461
47	L	A	-1.7785
48	K	A	-2.4127
49	C	A	-1.7365
50	G	A	-2.4131
51	R	A	-3.1193
52	A	A	0.0000
53	V	A	0.0000
54	D	A	-2.8861
55	Q	A	-1.7208
56	M	A	0.0000
57	R	A	-1.7102
58	F	A	0.3769
59	S	A	-0.8112
60	Q	A	-1.4266
61	E	A	-1.8484
62	S	A	-1.3588
63	M	A	-1.4618
64	Y	A	0.0000
65	K	A	-1.6977
66	V	A	0.0000
67	F	A	0.0000
68	F	A	0.0000
69	N	A	-0.4855
70	L	A	0.0000
71	E	A	-1.6398
72	V	A	-1.1039
73	H	A	-1.9160
74	R	A	-1.9067
75	I	A	-1.7198
76	E	A	-2.8273
77	H	A	-2.7100
78	F	A	0.0000
79	I	A	-2.1725
80	K	A	-3.3944
81	K	A	-2.6457
82	I	A	0.0000
83	K	A	-3.4048
84	D	A	-3.2275
85	L	A	0.0000
86	I	A	-1.6971
87	G	A	-1.5297
88	S	A	-1.1651
89	G	A	-0.9664
90	K	A	-1.8726
91	A	A	0.0000
92	C	A	-1.0969
93	K	A	-2.3333
94	Q	A	-1.4877
95	K	A	-0.7608
96	F	A	1.4001
97	V	A	1.2371
98	W	A	1.0661
99	A	A	-0.2942
100	D	A	-1.5543

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	-1.2047	4.0245
4.5	-1.2906	3.9356
5.0	-1.3882	3.8351
5.5	-1.4731	3.7368
6.0	-1.5218	3.6548
6.5	-1.5254	3.6015
7.0	-1.494	3.576
7.5	-1.443	3.5673
8.0	-1.3816	3.6784
8.5	-1.3106	3.8732
9.0	-1.2261	4.068