Project name: 70cba65b56dc4a0 [mutate: SR357A]

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	SR357A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.571417 kcal/mol

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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/416c9e301bcfd16/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)

• Minimal score value: -2.6554
• Maximal score value: 1.5955
• Average score: -0.6461
• Total score value: -46.5227

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	0.0154
287	V	A	0.0000
288	H	A	-0.8378
289	L	A	0.0000
290	K	A	-1.1253
291	G	A	-1.2320
292	D	A	-2.1197
293	A	A	-1.6198
294	N	A	-1.9881
295	T	A	-1.2416
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	-0.6022
310	Y	A	0.0000
311	T	A	-0.3099
312	A	A	0.1267
313	V	A	0.1916
314	S	A	0.0545
315	S	A	-0.1773
316	T	A	-0.4021
317	W	A	0.0988
318	H	A	-0.2493
319	W	A	0.7639
320	T	A	0.3043
329	A	A	-0.7562
330	I	A	0.0000
331	V	A	0.0000
332	T	A	-0.1831
333	L	A	0.0000
334	T	A	-0.1800
335	Y	A	0.0000
336	D	A	-1.9798
337	S	A	-1.4778
338	E	A	-1.3975
339	W	A	-0.2479
340	Q	A	-0.9197
341	R	A	-1.2351
342	D	A	-1.1315
343	Q	A	-0.9599
344	F	A	0.0000
345	L	A	-0.4528
346	S	A	-1.1557
347	Q	A	-1.6785
348	V	A	-1.5575
349	K	A	-2.1026
350	I	A	-1.0419
351	P	A	-1.1664
352	K	A	-1.8673
353	T	A	-1.1499
354	I	A	0.0000
355	T	A	-0.9572
356	V	A	-0.7857
357	R	A	-1.8090	mutated: SR357A
358	T	A	-0.6476
359	G	A	0.3294
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	-0.729	3.5895
4.5	-0.7752	3.5669
5.0	-0.8204	3.5346
5.5	-0.8539	3.4981
6.0	-0.867	3.463
6.5	-0.8545	3.4351
7.0	-0.8183	3.4182
7.5	-0.7662	3.4107
8.0	-0.7031	3.4079
8.5	-0.63	3.407
9.0	-0.5466	3.4067