Project name: 7f512ac37e90ebb

Chain sequence(s)	A: VTIDNIQKTVAEYYKIKVADLLSKRRSRSVARPRQMAMALAKELTNHSLPEIGDAFGGRDHTTVLHACRKIEQLREESHDIKEDFSNLIRTLSS
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]                                                (00:00:14)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:14)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:14)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:14)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f512ac37e90ebb/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:47)

• Minimal score value: -4.07
• Maximal score value: 0.9426
• Average score: -1.5464
• Total score value: -145.3585

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
374	V	A	0.9426
375	T	A	-0.2211
376	I	A	-1.1530
377	D	A	-2.2231
378	N	A	-1.7847
379	I	A	0.0000
380	Q	A	0.0000
381	K	A	-2.7414
382	T	A	-1.7639
383	V	A	0.0000
384	A	A	0.0000
385	E	A	-2.7017
386	Y	A	-0.9908
387	Y	A	-1.1043
388	K	A	-2.2289
389	I	A	-1.6959
390	K	A	-2.1627
391	V	A	-1.2589
392	A	A	-0.4454
393	D	A	0.0000
394	L	A	0.0000
395	L	A	-0.5209
396	S	A	-1.5608
397	K	A	-2.9005
398	R	A	-3.3199
399	R	A	-3.6629
400	S	A	-2.7226
401	R	A	-2.9482
402	S	A	-1.6795
403	V	A	0.0000
404	A	A	0.0000
405	R	A	-1.7185
406	P	A	0.0000
407	R	A	0.0000
408	Q	A	-1.0229
409	M	A	0.0000
410	A	A	0.0000
411	M	A	0.0000
412	A	A	0.0000
413	L	A	0.0000
414	A	A	0.0000
415	K	A	-2.2057
416	E	A	-2.3617
417	L	A	-0.7782
418	T	A	-1.0111
419	N	A	-1.9179
420	H	A	-1.8607
421	S	A	-1.3852
422	L	A	-1.5419
423	P	A	-2.2120
424	E	A	-3.0802
425	I	A	0.0000
426	G	A	0.0000
427	D	A	-3.1850
428	A	A	-1.7309
429	F	A	0.0000
430	G	A	-1.4898
431	G	A	-2.4628
432	R	A	-2.5765
433	D	A	-2.8914
434	H	A	-2.2271
435	T	A	-1.0135
436	T	A	-1.0844
437	V	A	0.0000
438	L	A	-1.0059
439	H	A	-1.8368
440	A	A	0.0000
441	C	A	-2.1759
442	R	A	-3.2071
443	K	A	-2.6685
444	I	A	0.0000
445	E	A	-3.8994
446	Q	A	-3.3338
447	L	A	-3.1091
448	R	A	-4.0700
449	E	A	-3.8550
450	E	A	-3.7396
451	S	A	-3.1719
452	H	A	-3.5472
453	D	A	-3.4866
454	I	A	-3.1151
455	K	A	-4.0314
456	E	A	-3.2843
457	D	A	-2.0216
458	F	A	-1.6766
459	S	A	-1.5749
460	N	A	-1.3531
461	L	A	0.0000
462	I	A	-0.8670
463	R	A	-1.8208
464	T	A	-0.9855
465	L	A	0.0000
466	S	A	-0.3641
467	S	A	-0.5514

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.9147	0.8931
4.5	-2.0276	0.8358
5.0	-2.1679	0.7756
5.5	-2.3087	0.7144
6.0	-2.4232	0.653
6.5	-2.4961	0.5918
7.0	-2.5244	0.5314
7.5	-2.5161	0.4734
8.0	-2.4832	0.4219
8.5	-2.4317	0.5485
9.0	-2.3626	0.8178