Project name: swVacARD1bmut7

Chain sequence(s)	L: TLDLWQSAGLNITAPPEGGKDTVVNINRINTNADGTVRVGGYKASLTTNAAHLHIGKGGINLSNQASGRSLLVENLTGNITVDGPLRVNNQVGGYASAGSNANFEFKAGTDTKNGTATFNNDISLGRNVNLKVDAHTANFKGIDTGNGGNNTLDFSGVTDKVNINKLITASTNVAIKNFNINELLVKTNGVSTGEYTHFSEDIGSQSRINTVRLETGTRSIFSGGVKFKSGEKLVIDEFYYSPWNYFDARNIKNVEITRKFASSTPENPSGTSKLMFNNLTLGQNAVMDYSQFSNLTIQGDFINNQGTINYLVRGGKVATLNVGNAAAMMFNNDIDSATGKLKPLIKINSAQDLIKNTEHVLLKAKSIGYGNVSTGTNGPSNVNLEEQFKESGTAG
Selected Chain(s)	L
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with L chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/29c381df6f390c3/tmp/folded.pdb                (00:04:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:56)

• Minimal score value: -3.3645
• Maximal score value: 1.2494
• Average score: -0.8213
• Total score value: -325.2229

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	T	L	-0.7812
3	L	L	-0.9145
4	D	L	-1.8697
5	L	L	0.0000
6	W	L	-0.2365
7	Q	L	-0.9074
8	S	L	-0.3862
9	A	L	-0.2451
10	G	L	-0.6045
11	L	L	-0.3226
12	N	L	-1.0580
13	I	L	-0.1375
14	T	L	-0.3226
15	A	L	-0.6080
16	P	L	-1.3803
17	P	L	-1.6889
18	E	L	-2.7217
19	G	L	-2.2610
20	G	L	-2.5327
21	K	L	-2.9490
22	D	L	-2.5655
23	T	L	0.0000
24	V	L	0.7779
25	V	L	0.2368
26	N	L	-0.8566
27	I	L	-0.8648
28	N	L	-2.0009
29	R	L	-1.6426
30	I	L	0.0000
31	N	L	-1.3675
32	T	L	-1.4918
33	N	L	-1.9437
34	A	L	-1.7819
35	D	L	-2.0705
36	G	L	-1.2392
37	T	L	-0.2777
38	V	L	0.8017
39	R	L	-0.3046
40	V	L	1.0906
41	G	L	-0.0990
42	G	L	-0.6493
43	Y	L	-0.6825
44	K	L	-1.3179
45	A	L	0.0000
46	S	L	-0.5283
47	L	L	0.0000
48	T	L	-0.4848
49	T	L	0.0000
50	N	L	-0.5253
51	A	L	0.0000
52	A	L	-0.8668
53	H	L	-0.6166
54	L	L	0.0000
55	H	L	-0.6900
56	I	L	0.0000
57	G	L	0.0000
58	K	L	-2.2235
59	G	L	-1.5279
60	G	L	0.0000
61	I	L	0.0000
62	N	L	0.0000
63	L	L	0.0000
64	S	L	-1.4304
65	N	L	-1.3586
66	Q	L	-1.0659
67	A	L	-0.4976
68	S	L	-0.3338
69	G	L	-0.6684
70	R	L	0.0000
71	S	L	-0.8833
72	L	L	0.0000
73	L	L	-0.4977
74	V	L	0.0000
75	E	L	-0.6581
76	N	L	0.0000
77	L	L	-0.7763
78	T	L	-1.3006
79	G	L	0.0000
80	N	L	-0.9105
81	I	L	0.0000
82	T	L	-0.5734
83	V	L	0.0000
84	D	L	-1.4760
85	G	L	0.0000
86	P	L	-0.8919
87	L	L	0.0000
88	R	L	-0.7902
89	V	L	0.0000
90	N	L	-1.7514
91	N	L	-2.0236
92	Q	L	-1.2628
93	V	L	0.5499
94	G	L	-0.2132
95	G	L	-0.2033
96	Y	L	0.5184
97	A	L	-0.3401
98	S	L	-0.4029
99	A	L	-0.5869
100	G	L	-0.7262
101	S	L	0.0000
102	N	L	-1.2301
103	A	L	0.0000
104	N	L	-0.8122
105	F	L	0.0000
106	E	L	-0.9046
107	F	L	0.0000
108	K	L	-1.2834
109	A	L	0.0000
110	G	L	0.0000
111	T	L	-1.8970
112	D	L	-2.4472
113	T	L	-2.1162
114	K	L	-3.0310
115	N	L	-2.5111
116	G	L	0.0000
117	T	L	-1.0655
118	A	L	0.0000
119	T	L	-0.5995
120	F	L	0.0000
121	N	L	-1.5097
122	N	L	-2.0934
123	D	L	-2.7383
124	I	L	0.0000
125	S	L	-0.6846
126	L	L	0.0000
127	G	L	0.0000
128	R	L	-1.4098
129	N	L	0.0000
130	V	L	0.0000
131	N	L	0.0000
132	L	L	0.0000
133	K	L	-1.1210
134	V	L	0.0000
135	D	L	-1.3876
136	A	L	0.0000
137	H	L	-2.0710
138	T	L	-1.5803
139	A	L	0.0000
140	N	L	-0.9347
141	F	L	0.0000
142	K	L	-2.4990
143	G	L	0.0000
144	I	L	0.0000
145	D	L	-1.0829
146	T	L	0.0000
147	G	L	-1.1997
148	N	L	-1.7398
149	G	L	0.0000
150	G	L	0.0000
151	N	L	-2.0673
152	N	L	0.0000
153	T	L	-0.9770
154	L	L	0.0000
155	D	L	-0.9262
156	F	L	0.0000
157	S	L	-1.0458
158	G	L	-1.2784
159	V	L	0.0000
160	T	L	-1.9755
161	D	L	-2.6402
162	K	L	-2.2477
163	V	L	0.0000
164	N	L	-1.2520
165	I	L	0.0000
166	N	L	-2.4155
167	K	L	-2.2352
168	L	L	0.0000
169	I	L	-0.5503
170	T	L	0.0000
171	A	L	0.0000
172	S	L	-1.3273
173	T	L	0.0000
174	N	L	-1.3940
175	V	L	0.0000
176	A	L	-1.4292
177	I	L	0.0000
178	K	L	-2.2871
179	N	L	-2.0277
180	F	L	0.0000
181	N	L	-1.3497
182	I	L	0.0000
183	N	L	-2.0212
184	E	L	-2.3631
185	L	L	0.0000
186	L	L	-0.8650
187	V	L	0.0000
188	K	L	-1.0378
189	T	L	-0.4270
190	N	L	-0.5160
191	G	L	-0.2720
192	V	L	1.2301
193	S	L	0.4015
194	T	L	0.0104
195	G	L	-0.8072
196	E	L	-1.0551
197	Y	L	-0.6387
198	T	L	0.0000
199	H	L	-1.0764
200	F	L	0.0000
201	S	L	-2.0066
202	E	L	-3.0493
203	D	L	-2.7718
204	I	L	0.0000
205	G	L	-1.8037
206	S	L	-1.6501
207	Q	L	-2.1141
208	S	L	0.0000
209	R	L	-1.2882
210	I	L	0.0000
211	N	L	-1.3510
212	T	L	-1.6540
213	V	L	0.0000
214	R	L	-1.6402
215	L	L	0.0000
216	E	L	-0.8498
217	T	L	-0.7178
218	G	L	-0.1880
219	T	L	-0.2171
220	R	L	-1.2183
221	S	L	-0.1327
222	I	L	1.2494
223	F	L	1.0347
224	S	L	0.0000
225	G	L	0.0000
226	G	L	0.0000
227	V	L	0.0000
228	K	L	-0.9216
229	F	L	0.0000
230	K	L	-3.0028
231	S	L	-2.7857
232	G	L	-2.7088
233	E	L	-2.8444
234	K	L	-2.4073
235	L	L	0.0000
236	V	L	-0.7875
237	I	L	0.0000
238	D	L	-1.4450
239	E	L	0.0000
240	F	L	0.0000
241	Y	L	-0.6246
242	Y	L	0.0000
243	S	L	0.0000
244	P	L	0.0000
245	W	L	0.2285
246	N	L	0.0000
247	Y	L	0.2287
248	F	L	0.0000
249	D	L	-0.8276
250	A	L	0.0000
251	R	L	-2.1974
252	N	L	-2.9747
253	I	L	0.0000
254	K	L	-2.9990
255	N	L	-2.4046
256	V	L	0.0000
257	E	L	-1.3742
258	I	L	0.0000
259	T	L	-1.9361
260	R	L	-2.9204
261	K	L	-1.8244
262	F	L	0.0000
263	A	L	0.0000
264	S	L	0.0000
265	S	L	-0.8282
266	T	L	-1.1310
267	P	L	-1.5545
268	E	L	-2.5296
269	N	L	-2.2793
270	P	L	-1.5542
271	S	L	-0.5576
272	G	L	-0.3027
273	T	L	-0.2108
274	S	L	0.0000
275	K	L	-0.6616
276	L	L	0.0000
277	M	L	-0.5304
278	F	L	0.0000
279	N	L	-1.8943
280	N	L	-2.2473
281	L	L	0.0000
282	T	L	-0.7400
283	L	L	0.0000
284	G	L	-1.4888
285	Q	L	-2.2659
286	N	L	-2.4687
287	A	L	0.0000
288	V	L	-1.0291
289	M	L	0.0000
290	D	L	-0.7765
291	Y	L	0.0000
292	S	L	0.0000
293	Q	L	-1.3550
294	F	L	-0.6853
295	S	L	0.0000
296	N	L	-1.4680
297	L	L	0.0000
298	T	L	-0.9546
299	I	L	0.0000
300	Q	L	-2.2429
301	G	L	0.0000
302	D	L	-2.2893
303	F	L	0.0000
304	I	L	-0.1669
305	N	L	0.0000
306	N	L	-0.6735
307	Q	L	-1.2619
308	G	L	0.0000
309	T	L	-0.7994
310	I	L	0.0000
311	N	L	-0.7849
312	Y	L	0.0000
313	L	L	-1.4179
314	V	L	0.0000
315	R	L	-2.6467
316	G	L	-2.1690
317	G	L	0.0000
318	K	L	-2.2085
319	V	L	-0.6606
320	A	L	0.0000
321	T	L	-0.2365
322	L	L	0.0000
323	N	L	-1.6281
324	V	L	0.0000
325	G	L	-2.3737
326	N	L	-2.6323
327	A	L	-1.8045
328	A	L	0.0000
329	A	L	-0.1464
330	M	L	0.0000
331	M	L	0.6626
332	F	L	0.0000
333	N	L	-0.3129
334	N	L	-0.8514
335	D	L	-0.3359
336	I	L	0.5758
337	D	L	-0.3865
338	S	L	-0.5284
339	A	L	-0.3817
340	T	L	-0.7294
341	G	L	-1.0455
342	K	L	-1.7115
343	L	L	-0.5441
344	K	L	-0.6427
345	P	L	-0.7300
346	L	L	0.0000
347	I	L	0.0000
348	K	L	-1.0134
349	I	L	-0.8153
350	N	L	-1.8093
351	S	L	-1.7720
352	A	L	-1.8628
353	Q	L	-2.0868
354	D	L	-2.6851
355	L	L	-1.3820
356	I	L	-1.2807
357	K	L	-2.2768
358	N	L	-2.2661
359	T	L	-1.8918
360	E	L	-2.1765
361	H	L	-0.8867
362	V	L	0.4476
363	L	L	0.4589
364	L	L	0.2181
365	K	L	-1.0005
366	A	L	-1.3545
367	K	L	-2.2444
368	S	L	-1.1251
369	I	L	0.1573
370	G	L	-0.0446
371	Y	L	0.0744
372	G	L	0.2206
373	N	L	0.4746
374	V	L	1.2479
375	S	L	0.1474
376	T	L	-0.3462
377	G	L	0.0000
378	T	L	-0.7834
379	N	L	-1.4670
380	G	L	-1.1995
381	P	L	-0.8666
382	S	L	-1.0890
383	N	L	-1.2103
384	V	L	-0.7324
385	N	L	-1.4232
386	L	L	-1.4127
387	E	L	-2.5237
388	E	L	-3.2897
389	Q	L	-2.5008
390	F	L	-2.2073
391	K	L	-3.3391
392	E	L	-3.3645
393	S	L	0.0000
394	G	L	-1.4279
395	T	L	-1.1681
396	A	L	-0.5932
397	G	L	-1.2276

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	-0.6614	2.6059
4.5	-0.707	2.4942
5.0	-0.7628	2.3626
5.5	-0.8174	2.2301
6.0	-0.8585	2.1052
6.5	-0.8774	1.987
7.0	-0.8737	1.8723
7.5	-0.8546	1.7603
8.0	-0.8269	1.6534
8.5	-0.7931	1.6686
9.0	-0.7523	1.6951