Project name: ad54ed8a20a281

Chain sequence(s)	A: RSGRFGGNPGGFGNQGGFGNSRGGGAGLGNNQGSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGPSGNNQNQGNMQ
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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ad54ed8a20a281/tmp/folded.pdb                 (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -2.964
• Maximal score value: 2.1464
• Average score: -0.6843
• Total score value: -60.9063

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
272	R	A	-2.3134
273	S	A	-1.7810
274	G	A	-1.7520
275	R	A	-1.7302
276	F	A	0.2598
277	G	A	-0.5031
278	G	A	-1.1161
279	N	A	-2.1215
280	P	A	-1.5892
281	G	A	-1.3655
282	G	A	-0.4719
283	F	A	1.0131
284	G	A	-0.5648
285	N	A	-1.8461
286	Q	A	-2.2250
287	G	A	-1.4080
288	G	A	-0.3760
289	F	A	0.8770
290	G	A	-0.3459
291	N	A	-1.6776
292	S	A	-1.7163
293	R	A	-2.5142
294	G	A	-2.2344
295	G	A	-1.8239
296	G	A	-1.2716
297	A	A	-0.2356
298	G	A	0.1035
299	L	A	0.7141
300	G	A	-0.7736
301	N	A	-2.2527
302	N	A	-2.5268
303	Q	A	-2.3853
304	G	A	-1.5133
305	S	A	-1.4519
306	N	A	-1.5338
307	M	A	0.1330
308	G	A	-0.4035
309	G	A	-0.7015
310	G	A	-0.6457
311	M	A	0.4043
312	N	A	0.2131
313	F	A	1.4223
314	G	A	0.8754
315	A	A	1.3591
316	F	A	2.1464
317	S	A	1.2573
318	I	A	1.5800
319	N	A	-0.4679
320	P	A	-0.0245
321	A	A	0.2711
322	M	A	1.2638
323	M	A	1.2874
324	A	A	0.4734
325	A	A	-0.0349
326	A	A	-0.7430
327	Q	A	-1.3882
328	A	A	-0.5922
329	A	A	-0.3477
330	L	A	0.0245
331	Q	A	-1.5850
332	S	A	-1.0740
333	S	A	-0.5879
334	W	A	0.8032
335	G	A	1.0618
336	M	A	1.8240
337	M	A	1.9284
338	G	A	1.5748
339	M	A	1.6310
340	L	A	1.9524
341	A	A	0.6576
342	S	A	-0.1948
343	Q	A	-1.6705
344	Q	A	-2.5111
345	N	A	-2.7528
346	Q	A	-2.2897
347	S	A	-1.3324
348	G	A	-0.9642
349	P	A	-1.2437
350	S	A	-1.1832
351	G	A	-1.5001
352	N	A	-2.4750
353	N	A	-2.8357
354	Q	A	-2.9640
355	N	A	-2.7960
356	Q	A	-2.4556
357	G	A	-1.8525
358	N	A	-1.5457
359	M	A	-0.3715
360	Q	A	-1.0629

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	0.2785	4.7873
4.5	0.2785	4.7873
5.0	0.2785	4.7873
5.5	0.2785	4.7873
6.0	0.2785	4.7873
6.5	0.2785	4.7873
7.0	0.2785	4.7873
7.5	0.2785	4.7873
8.0	0.2785	4.7873
8.5	0.2785	4.7873
9.0	0.2785	4.7873