Project name: 593ef445b99e485 [mutate: KR14A]

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
Mutated residues	KR14A
Energy difference between WT (input) and mutated protein (by FoldX)	0.254308 kcal/mol

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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:34)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/738c8ea515a2feb/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -3.6262
• Maximal score value: 2.597
• Average score: -0.9508
• Total score value: -82.723

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	-1.9836
11	L	A	-1.1156
12	I	A	-0.1505
13	I	A	-0.7989
14	R	A	-2.3587	mutated: KR14A
15	A	A	-1.6385
16	Q	A	-2.0983
17	L	A	-0.9025
18	G	A	-1.5311
19	E	A	-2.1606
20	D	A	-1.5222
21	I	A	-1.2845
22	R	A	-1.7210
23	R	A	-2.3934
24	I	A	-0.8707
25	P	A	-1.0260
26	I	A	0.0000
27	H	A	-2.4115
28	N	A	-2.9965
29	E	A	-3.0854
30	D	A	-2.9312
31	I	A	0.0000
32	T	A	-1.8182
33	Y	A	-1.1995
34	D	A	-1.8349
35	E	A	-1.5410
36	L	A	0.0000
37	V	A	-0.6044
38	L	A	-0.1486
39	M	A	-0.5439
40	M	A	0.0000
41	Q	A	-1.5067
42	R	A	-2.1374
43	V	A	-1.3433
44	F	A	0.0000
45	R	A	-2.7794
46	G	A	-1.9449
47	K	A	-2.1124
48	L	A	-1.3337
49	L	A	-0.2238
50	S	A	-0.9436
51	N	A	-1.8740
52	D	A	-2.4477
53	E	A	-2.3874
54	V	A	-1.0115
55	T	A	-0.3309
56	I	A	0.0362
57	K	A	-0.7357
58	Y	A	-1.2191
59	K	A	-2.6715
60	A	A	-2.4603
61	E	A	-3.3097
62	R	A	-3.6262
63	G	A	-2.9373
64	D	A	-2.7754
65	L	A	-0.8070
66	I	A	0.5777
67	T	A	0.4010
68	I	A	0.0000
69	F	A	0.9622
70	D	A	-0.8517
71	S	A	-1.0014
72	S	A	-0.3609
73	D	A	0.0857
74	L	A	0.0000
75	S	A	-0.5018
76	F	A	1.1962
77	A	A	0.0000
78	I	A	0.0000
79	Q	A	-0.9491
80	C	A	-0.5375
81	S	A	-0.8589
82	R	A	-1.5069
83	I	A	0.0955
84	L	A	1.1066
85	K	A	-0.1582
86	L	A	1.7631
87	T	A	1.6518
88	L	A	2.5970
89	F	A	2.3105
90	V	A	1.3124
91	N	A	-0.4377
92	G	A	-0.4324
93	Q	A	-0.7916
94	P	A	-0.2644
95	R	A	-1.5533
96	P	A	-1.0230

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	-0.7816	5.3427
4.5	-0.8906	5.3427
5.0	-1.0179	5.3427
5.5	-1.1441	5.3427
6.0	-1.2497	5.3427
6.5	-1.3203	5.3427
7.0	-1.3558	5.3427
7.5	-1.368	5.3427
8.0	-1.3658	5.3427
8.5	-1.3489	5.3427
9.0	-1.3124	5.3427