Project name: 9e9779535a6f04f [mutate: LA289A]

Chain sequence(s)	A: TTPIVHLKGDANTLKCLRYRFKKHCTLYTAVSSTWHWTAIVTLTYDSEWQRDQFLSQVKIPKTITVSTGFMS
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	LA289A
Energy difference between WT (input) and mutated protein (by FoldX)	4.66063 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                                       (00:00:22)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e6529de939c1113/tmp/folded.pdb                (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -2.6554
• Maximal score value: 1.5955
• Average score: -0.545
• Total score value: -39.239

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
283	T	A	0.0277
284	T	A	-0.0463
285	P	A	0.0000
286	I	A	0.2770
287	V	A	0.0000
288	H	A	-0.0833
289	A	A	0.0000	mutated: LA289A
290	K	A	-0.7417
291	G	A	-1.1839
292	D	A	-2.1214
293	A	A	-1.6189
294	N	A	-1.9881
295	T	A	-1.2389
296	L	A	0.0000
297	K	A	-1.2955
298	C	A	-0.4046
299	L	A	0.0000
300	R	A	-0.9788
301	Y	A	-0.4530
302	R	A	-2.0839
303	F	A	0.0000
304	K	A	-2.4421
305	K	A	-2.6554
306	H	A	-1.6252
307	C	A	-0.6425
308	T	A	-0.2818
309	L	A	-0.6010
310	Y	A	0.0000
311	T	A	-0.3099
312	A	A	0.1267
313	V	A	0.1904
314	S	A	0.0541
315	S	A	-0.1761
316	T	A	-0.3995
317	W	A	0.1039
318	H	A	-0.2466
319	W	A	0.7650
320	T	A	0.3049
329	A	A	-0.7540
330	I	A	0.0000
331	V	A	0.0000
332	T	A	0.0107
333	L	A	0.0000
334	T	A	-0.1814
335	Y	A	0.0000
336	D	A	-1.9798
337	S	A	-1.4778
338	E	A	-1.3975
339	W	A	-0.2470
340	Q	A	-0.9185
341	R	A	-1.2328
342	D	A	-1.1284
343	Q	A	-0.9572
344	F	A	0.0000
345	L	A	-0.3943
346	S	A	-1.1491
347	Q	A	-1.6732
348	V	A	-1.5488
349	K	A	-2.0900
350	I	A	-0.9572
351	P	A	-1.1121
352	K	A	-1.8132
353	T	A	-1.1025
354	I	A	0.0000
355	T	A	-0.3384
356	V	A	0.5175
357	S	A	0.1871
358	T	A	0.3248
359	G	A	0.7230
360	F	A	1.5955
361	M	A	1.2088
362	S	A	0.4155

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.549	3.5884
4.5	-0.5963	3.5652
5.0	-0.6432	3.5325
5.5	-0.6777	3.4959
6.0	-0.6905	3.4611
6.5	-0.6769	3.4338
7.0	-0.6399	3.4176
7.5	-0.5873	3.4104
8.0	-0.5241	3.4078
8.5	-0.4511	3.407
9.0	-0.3682	3.4067