Project name: f57025be2dca0da

Chain sequence(s)	A: KLIIKAQLGEDIRRIPIHNEDITYDELVLMMQRVFRGKLLSNDEVTIKYKAERGDLITIFDSSDLSFAIQCSRILKLTLFVNGQPRP
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 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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f57025be2dca0da/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)

• Minimal score value: -3.6148
• Maximal score value: 2.6543
• Average score: -0.892
• Total score value: -77.6036

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
10	K	A	-1.9922
11	L	A	-1.1093
12	I	A	-0.0751
13	I	A	-0.7082
14	K	A	-2.0897
15	A	A	-1.4036
16	Q	A	-1.8516
17	L	A	-0.7532
18	G	A	-1.4344
19	E	A	-2.0369
20	D	A	-1.2655
21	I	A	-0.7486
22	R	A	-1.4186
23	R	A	-2.2002
24	I	A	-0.7654
25	P	A	-0.9800
26	I	A	0.0000
27	H	A	-2.4246
28	N	A	-3.0167
29	E	A	-3.2462
30	D	A	-3.0026
31	I	A	0.0000
32	T	A	-1.8358
33	Y	A	-1.1996
34	D	A	-1.8352
35	E	A	-1.5368
36	L	A	0.0000
37	V	A	-0.6013
38	L	A	-0.1435
39	M	A	-0.5354
40	M	A	0.0000
41	Q	A	-1.4413
42	R	A	-2.1133
43	V	A	-1.2558
44	F	A	0.0000
45	R	A	-2.7507
46	G	A	-1.9052
47	K	A	-1.9914
48	L	A	-1.2289
49	L	A	-0.1012
50	S	A	-0.8434
51	N	A	-1.7043
52	D	A	-2.0820
53	E	A	-2.2131
54	V	A	-0.9205
55	T	A	-0.2982
56	I	A	0.0315
57	K	A	-0.7407
58	Y	A	-1.1890
59	K	A	-2.6424
60	A	A	-2.4595
61	E	A	-3.3019
62	R	A	-3.6148
63	G	A	-2.9141
64	D	A	-2.7325
65	L	A	-0.7207
66	I	A	0.6140
67	T	A	0.4085
68	I	A	0.0000
69	F	A	0.9566
70	D	A	-0.8551
71	S	A	-1.0008
72	S	A	-0.3582
73	D	A	0.0932
74	L	A	0.0000
75	S	A	-0.5494
76	F	A	1.1672
77	A	A	0.0000
78	I	A	0.0000
79	Q	A	-1.0135
80	C	A	-0.6290
81	S	A	-0.8884
82	R	A	-1.4892
83	I	A	0.1879
84	L	A	1.1635
85	K	A	-0.1259
86	L	A	1.7770
87	T	A	1.6522
88	L	A	2.6543
89	F	A	2.4321
90	V	A	1.5526
91	N	A	-0.3178
92	G	A	-0.3427
93	Q	A	-0.6876
94	P	A	-0.1947
95	R	A	-1.5063
96	P	A	-0.9605

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	-0.7157	5.4404
4.5	-0.8202	5.4404
5.0	-0.943	5.4404
5.5	-1.0635	5.4404
6.0	-1.1601	5.4404
6.5	-1.2165	5.4404
7.0	-1.2321	5.4404
7.5	-1.2202	5.4404
8.0	-1.1918	5.4404
8.5	-1.1478	5.4404
9.0	-1.0852	5.4404