Project name: e65cd086f1e4a7c

Chain sequence(s)	A: FQPLSKYPAVINDISFWLPSENYAENDFYDLVRTIGGDLVEKVDLIDKFVHPKTHKTSHCYRITYCHMERTLSQREVRHIHQALQEAAVQLLGVEGR
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e65cd086f1e4a7c/tmp/folded.pdb                (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:54)

• Minimal score value: -3.1386
• Maximal score value: 1.3896
• Average score: -1.0265
• Total score value: -99.5738

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
318	F	A	1.3896
319	Q	A	-0.1799
320	P	A	-0.0384
321	L	A	0.0399
322	S	A	-0.8625
323	K	A	-1.5682
324	Y	A	-0.6924
325	P	A	-0.2298
326	A	A	0.0117
327	V	A	0.5477
328	I	A	0.8232
329	N	A	-0.3821
330	D	A	-1.3338
331	I	A	0.0000
332	S	A	-1.5386
333	F	A	0.0000
334	W	A	-0.9110
335	L	A	-0.8368
336	P	A	-1.2618
337	S	A	-1.6939
338	E	A	-2.5386
339	N	A	-2.0907
340	Y	A	-1.4117
341	A	A	-1.4077
342	E	A	-1.8611
343	N	A	-2.5445
344	D	A	-2.2057
345	F	A	0.0000
346	Y	A	-2.3153
347	D	A	-3.0423
348	L	A	0.0000
349	V	A	0.0000
350	R	A	-2.5006
351	T	A	-1.3330
352	I	A	-0.5045
353	G	A	0.0000
354	G	A	-1.8255
355	D	A	-2.4604
356	L	A	-1.4130
357	V	A	0.0000
358	E	A	-2.0325
359	K	A	-2.6142
360	V	A	-1.6187
361	D	A	-2.1037
362	L	A	-1.0280
363	I	A	-0.5070
364	D	A	-1.9337
365	K	A	-1.4039
366	F	A	0.2144
367	V	A	0.9376
368	H	A	-0.4014
369	P	A	-1.1415
370	K	A	-2.0927
371	T	A	-1.4774
372	H	A	-1.4379
373	K	A	-1.0604
374	T	A	-0.2038
375	S	A	0.0000
376	H	A	0.0000
377	C	A	-1.2807
378	Y	A	0.0000
379	R	A	-1.7238
380	I	A	0.0000
381	T	A	-0.8611
382	Y	A	0.0000
383	C	A	-0.8046
384	H	A	-1.1065
385	M	A	-0.6924
386	E	A	-1.9311
387	R	A	-1.5458
388	T	A	-0.9127
389	L	A	0.0000
390	S	A	-1.6331
391	Q	A	-2.5662
392	R	A	-3.1386
393	E	A	-2.2772
394	V	A	0.0000
395	R	A	-2.5617
396	H	A	-2.2945
397	I	A	-1.0380
398	H	A	0.0000
399	Q	A	-1.8816
400	A	A	-1.2494
401	L	A	0.0000
402	Q	A	-1.8115
403	E	A	-2.0717
404	A	A	-0.6517
405	A	A	0.0000
406	V	A	-0.3663
407	Q	A	-0.7120
408	L	A	0.8683
409	L	A	0.0634
410	G	A	-0.3967
411	V	A	0.0000
412	E	A	-2.3798
413	G	A	-2.1456
414	R	A	-2.3947

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	-0.7553	4.3656
4.5	-0.8465	4.3656
5.0	-0.9624	4.3656
5.5	-1.0831	4.3656
6.0	-1.1898	4.3656
6.5	-1.2681	4.3656
7.0	-1.3134	4.3656
7.5	-1.3327	4.3656
8.0	-1.3358	4.3656
8.5	-1.3265	4.3656
9.0	-1.3022	4.3656