Project name: K508R [mutate: KR508L]

Chain sequence(s)	L: NAIVALCHFCELHGPRTLFCTEVLCEGCRSLAAGHPGYISHDKETSIKYVSHQHPSHPQLFSIVRQACVRSLSCEVCPGREGPIFFGDEQHGFVFSHTFFIKDSLARGFQRWYSIITIMMDRIYLINSWPFLLGKVRGIIDELQGKALKVFEAEQFGCPQRAQRMNTAFTPFLHQRNGNAARSLTSLTSDDNLWACLHTSFAWLLKACGSRLTEKLLEGAPTEDTLVQMEKLADLEELSGCGSWQPRKLPVFKSLRHMRQVLGAPSFRMLAWHVLMGNQVIWKSRDVDLVQSAFEVLRTMLPVGCVRIIPYSSQYEEAYRCNFLGLSPHVQIPPHVLSSEFAVIVEVHSLSKYEFVVTSGSPVAADRVGPTILNKIEAALTNQNLSVDVVDQCLVCLKEEWMNKVKVLFKFTKVDSRPKEDTQKLLSILGASEEDNVKLLKFWMTGLSKTYKSHLMST
Selected Chain(s)	L
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	KR508L
Energy difference between WT (input) and mutated protein (by FoldX)	0.378189 kcal/mol

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 L chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       FoldX:    Building mutant model                                                       (00:13:59)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:15:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c598cc025468834/tmp/folded.pdb                (00:15:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:11)

• Minimal score value: -3.9202
• Maximal score value: 1.7672
• Average score: -0.5967
• Total score value: -273.2759

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
2	N	L	-1.0466
3	A	L	0.0000
4	I	L	0.0000
5	V	L	0.0000
6	A	L	0.0000
7	L	L	0.0000
8	C	L	0.0000
9	H	L	0.0000
10	F	L	0.0000
11	C	L	0.0000
12	E	L	0.0000
13	L	L	0.5274
14	H	L	-0.3499
15	G	L	0.0000
16	P	L	0.0000
17	R	L	-1.2708
18	T	L	-0.8657
19	L	L	0.0000
20	F	L	0.0000
21	C	L	0.0000
22	T	L	0.0000
23	E	L	0.0000
24	V	L	0.2640
25	L	L	1.2720
82	C	L	0.3076
83	E	L	-0.5206
84	G	L	-0.6736
85	C	L	0.0000
86	R	L	-0.9717
87	S	L	0.0000
88	L	L	-0.4370
89	A	L	-0.4330
90	A	L	-0.3567
91	G	L	-0.7971
92	H	L	-0.9831
93	P	L	-0.4748
94	G	L	-0.0080
95	Y	L	0.9403
96	I	L	1.4052
97	S	L	-0.2861
98	H	L	-1.7599
99	D	L	-2.3690
100	K	L	-3.2335
101	E	L	-2.9030
102	T	L	-1.8846
103	S	L	-1.7527
104	I	L	-0.9740
105	K	L	-0.8438
106	Y	L	0.0000
107	V	L	0.0000
108	S	L	0.0000
109	H	L	-0.4733
110	Q	L	-0.9039
111	H	L	-1.0969
112	P	L	0.0000
113	S	L	-0.8290
114	H	L	-1.1725
115	P	L	-0.9727
116	Q	L	-1.2944
117	L	L	-0.6036
118	F	L	-0.3059
119	S	L	-0.7359
120	I	L	-0.5395
121	V	L	0.0000
122	R	L	-1.1376
123	Q	L	-0.9397
124	A	L	0.0000
125	C	L	0.0000
126	V	L	-0.4930
127	R	L	-0.7237
128	S	L	0.0000
129	L	L	0.0000
130	S	L	0.4788
131	C	L	0.5313
132	E	L	0.5198
133	V	L	1.3020
134	C	L	0.2960
135	P	L	-0.4077
136	G	L	-0.9134
137	R	L	-0.9164
138	E	L	-0.9891
139	G	L	0.0000
140	P	L	-0.0442
141	I	L	0.5860
142	F	L	0.6827
143	F	L	0.0000
144	G	L	-1.6246
145	D	L	-2.8069
146	E	L	-3.4422
147	Q	L	-2.5904
148	H	L	-2.1679
149	G	L	0.0000
150	F	L	0.0000
151	V	L	0.0000
152	F	L	0.0000
153	S	L	0.0000
154	H	L	0.0000
155	T	L	0.0000
156	F	L	0.0000
157	F	L	-0.3936
158	I	L	0.0000
159	K	L	-0.9841
160	D	L	0.0000
161	S	L	-0.4380
162	L	L	-0.2907
163	A	L	-0.5665
164	R	L	-1.2856
165	G	L	-0.7706
166	F	L	-0.3879
167	Q	L	-0.7543
168	R	L	0.0000
169	W	L	0.0000
170	Y	L	0.0000
171	S	L	0.0000
172	I	L	0.0000
173	I	L	0.0000
174	T	L	0.0000
175	I	L	0.0000
176	M	L	-0.2656
177	M	L	-0.9833
178	D	L	-1.2649
179	R	L	-1.3566
180	I	L	1.2829
181	Y	L	1.2640
182	L	L	0.0000
183	I	L	0.8334
184	N	L	-0.0709
185	S	L	0.4993
186	W	L	0.4276
187	P	L	-0.1551
188	F	L	-0.2433
189	L	L	0.0000
190	L	L	-0.2847
191	G	L	-0.8557
192	K	L	-0.9003
193	V	L	0.0000
194	R	L	-1.8960
195	G	L	-2.0410
196	I	L	0.0000
197	I	L	0.0000
198	D	L	-3.1631
199	E	L	-3.0984
200	L	L	0.0000
201	Q	L	-1.8865
202	G	L	-1.8443
203	K	L	-1.9290
204	A	L	0.0000
205	L	L	-0.9417
206	K	L	-2.0416
207	V	L	-0.9750
208	F	L	-0.7402
209	E	L	-1.0849
210	A	L	-0.4901
211	E	L	-0.7279
212	Q	L	-0.7988
213	F	L	1.1330
214	G	L	-0.1134
215	C	L	-0.6903
216	P	L	-1.3221
217	Q	L	-2.8509
218	R	L	-3.2008
219	A	L	-2.2956
220	Q	L	-3.0688
221	R	L	-2.9976
222	M	L	-0.9637
223	N	L	-1.5407
224	T	L	-0.8294
225	A	L	-0.2774
226	F	L	0.0000
227	T	L	0.5562
228	P	L	0.8920
229	F	L	1.7672
230	L	L	0.7900
231	H	L	-0.9755
232	Q	L	-1.0566
233	R	L	-2.7779
234	N	L	-2.7015
235	G	L	-1.6060
236	N	L	-1.7177
237	A	L	-0.7781
238	A	L	0.0000
239	R	L	-0.7586
240	S	L	-0.6005
241	L	L	0.0000
242	T	L	-1.2135
243	S	L	-0.7449
244	L	L	0.0000
245	T	L	0.0000
246	S	L	-1.4572
247	D	L	-1.9500
248	D	L	-2.6891
249	N	L	-2.1838
250	L	L	0.0000
251	W	L	0.0000
252	A	L	-0.3349
253	C	L	-0.0376
254	L	L	0.0000
255	H	L	0.0000
256	T	L	0.5114
257	S	L	0.1637
258	F	L	0.0000
259	A	L	0.0920
260	W	L	0.2712
261	L	L	0.0000
262	L	L	0.0000
263	K	L	-0.7819
264	A	L	-0.3626
265	C	L	-0.3132
266	G	L	-0.8139
267	S	L	-0.5539
268	R	L	-0.3547
269	L	L	0.4491
270	T	L	-0.7082
271	E	L	-1.7814
272	K	L	-1.3258
273	L	L	0.5937
274	L	L	0.7495
275	E	L	-0.9678
276	G	L	-1.0351
277	A	L	-0.5341
278	P	L	-0.9053
279	T	L	-1.0359
280	E	L	-1.3406
281	D	L	-1.8966
282	T	L	-1.1083
283	L	L	-0.8054
284	V	L	0.0000
285	Q	L	-1.2426
286	M	L	-0.2842
287	E	L	-1.1354
288	K	L	-1.0580
289	L	L	0.2474
290	A	L	-1.0381
291	D	L	-2.2380
292	L	L	-0.5792
293	E	L	-2.3929
294	E	L	-2.6517
332	L	L	1.0381
333	S	L	0.1948
334	G	L	-0.1455
335	C	L	0.3689
336	G	L	-0.3240
337	S	L	0.3081
338	W	L	0.9970
339	Q	L	0.0000
340	P	L	-0.5880
341	R	L	-1.5083
342	K	L	-1.4499
343	L	L	0.1243
344	P	L	0.0000
345	V	L	0.0537
346	F	L	0.0000
347	K	L	-1.4859
348	S	L	-1.4351
349	L	L	0.0000
350	R	L	-1.1735
351	H	L	-1.1308
352	M	L	0.0000
353	R	L	-1.5123
354	Q	L	-1.5286
355	V	L	-0.7043
356	L	L	-0.4992
357	G	L	-0.7425
358	A	L	-0.6025
359	P	L	-0.4702
360	S	L	-0.0839
361	F	L	0.0000
362	R	L	-0.6341
363	M	L	-0.3616
364	L	L	0.0000
365	A	L	0.0000
366	W	L	0.0000
367	H	L	0.0000
368	V	L	0.0000
369	L	L	0.0000
370	M	L	0.0000
371	G	L	-0.0925
372	N	L	0.0000
373	Q	L	-0.0735
374	V	L	0.0000
375	I	L	0.0000
376	W	L	0.0000
377	K	L	-1.1488
378	S	L	0.0000
379	R	L	-1.9531
380	D	L	0.0000
381	V	L	0.5782
382	D	L	-0.5209
383	L	L	0.0000
384	V	L	0.0000
385	Q	L	-0.5303
386	S	L	0.0000
387	A	L	0.0000
388	F	L	0.0000
389	E	L	-1.9325
390	V	L	-1.1924
391	L	L	0.0000
392	R	L	-1.7050
393	T	L	-0.9340
394	M	L	0.0000
395	L	L	0.0000
396	P	L	0.0000
397	V	L	-0.8020
398	G	L	-0.8952
399	C	L	0.0000
400	V	L	-1.1102
401	R	L	-2.0769
402	I	L	-0.9053
403	I	L	-0.2032
404	P	L	0.1792
405	Y	L	0.9569
406	S	L	0.0456
407	S	L	-0.7023
408	Q	L	-1.3770
409	Y	L	-1.1388
410	E	L	-1.4456
411	E	L	-1.8032
412	A	L	-0.7754
413	Y	L	-0.5167
414	R	L	-2.0100
415	C	L	0.0000
416	N	L	-1.1314
417	F	L	0.0000
418	L	L	0.0000
419	G	L	0.0000
420	L	L	0.0000
421	S	L	0.0000
422	P	L	-1.6630
423	H	L	-1.7048
424	V	L	-1.2415
425	Q	L	-1.5561
426	I	L	0.0000
427	P	L	-0.5236
428	P	L	-0.6281
429	H	L	-0.8552
430	V	L	0.0091
431	L	L	0.5763
432	S	L	-0.0837
433	S	L	0.1116
434	E	L	0.2925
435	F	L	1.6909
436	A	L	0.0000
437	V	L	0.0000
438	I	L	0.0000
439	V	L	0.0000
440	E	L	-1.3086
441	V	L	0.0000
442	H	L	-2.1114
459	S	L	-0.5443
460	L	L	-0.7491
461	S	L	-1.0713
462	K	L	-2.0193
463	Y	L	-1.6710
464	E	L	-2.1254
465	F	L	-0.4043
466	V	L	0.3424
467	V	L	0.4173
468	T	L	0.2544
469	S	L	0.2687
470	G	L	0.1727
471	S	L	-0.0905
472	P	L	0.2070
473	V	L	1.4002
474	A	L	0.5614
475	A	L	0.2285
476	D	L	-0.3585
477	R	L	-1.0550
478	V	L	0.4058
479	G	L	0.0000
480	P	L	0.0000
481	T	L	-0.7288
482	I	L	0.0000
483	L	L	0.0000
484	N	L	-1.4726
485	K	L	-2.1578
486	I	L	0.0000
487	E	L	-1.4585
488	A	L	-1.0540
489	A	L	-0.9921
490	L	L	0.0000
491	T	L	-1.0528
492	N	L	-1.4374
493	Q	L	-1.8491
494	N	L	-1.6013
495	L	L	-0.6945
496	S	L	-0.5506
497	V	L	-0.6288
498	D	L	-1.6819
499	V	L	-0.3902
500	V	L	0.0000
501	D	L	-2.0351
502	Q	L	-1.5017
503	C	L	-0.7378
504	L	L	0.0000
505	V	L	-0.2480
506	C	L	-0.3693
507	L	L	0.0000
508	R	L	-0.9883	mutated: KR508L
509	E	L	-1.9560
510	E	L	-1.6781
511	W	L	0.0000
512	M	L	0.0000
513	N	L	-1.4639
514	K	L	-0.9977
515	V	L	0.0000
516	K	L	-0.7527
517	V	L	0.2092
518	L	L	0.0000
519	F	L	0.0000
520	K	L	-0.1425
521	F	L	0.5644
522	T	L	-0.7555
523	K	L	-0.8415
524	V	L	0.2412
525	D	L	-1.6976
526	S	L	-1.4286
527	R	L	-2.8340
528	P	L	-2.9659
529	K	L	-3.8325
530	E	L	-3.9202
531	D	L	-2.9256
532	T	L	-2.4428
533	Q	L	-2.6991
534	K	L	-2.4710
535	L	L	0.0000
536	L	L	0.0000
537	S	L	-0.3617
538	I	L	1.2505
539	L	L	0.4524
540	G	L	-0.0263
541	A	L	0.0000
542	S	L	-1.2363
543	E	L	-1.8331
544	E	L	-2.5750
545	D	L	0.0000
546	N	L	0.0000
547	V	L	-1.7075
548	K	L	-2.2913
549	L	L	0.0000
550	L	L	0.0000
551	K	L	-1.7820
552	F	L	-0.7856
553	W	L	0.0000
554	M	L	0.0000
555	T	L	-0.4365
556	G	L	0.0000
557	L	L	0.0000
558	S	L	0.0000
559	K	L	-2.1659
560	T	L	-1.2808
561	Y	L	-1.0375
562	K	L	-1.6639
563	S	L	-1.2593
564	H	L	-1.2922
565	L	L	-0.5490
566	M	L	0.1360
567	S	L	-0.3146
568	T	L	-0.1858

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	-0.5583	4.8105
4.5	-0.6088	4.7298
5.0	-0.6683	4.6205
5.5	-0.7222	4.4986
6.0	-0.7566	4.3839
6.5	-0.7645	4.2944
7.0	-0.75	4.2387
7.5	-0.7232	4.2117
8.0	-0.6909	4.2011
8.5	-0.6539	4.1974
9.0	-0.6117	4.1963