Project name: briaki

Chain sequence(s)	H: QVQLVESGGGVVQPGRSLRLSCAASGFTFSSYGMHWVRQAPGKGLEWVAFIRYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCKTHGSHDNWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSP; K: QVQLVESGGGVVQPGRSLRLSCAASGFTFSSYGMHWVRQAPGKGLEWVAFIRYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCKTHGSHDNWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSP; M: QSVLTQPPSVSGAPGQRVTISCSGSRSNIGSNTVKWYQQLPGTAPKLLIYYNDQRPSGVPDRFSGSKSGTSASLAITGLQAEDEADYYCQSYDRYTHPALLFGTGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHEGSTVEKTVAPTEC; L: QSVLTQPPSVSGAPGQRVTISCSGSRSNIGSNTVKWYQQLPGTAPKLLIYYNDQRPSGVPDRFSGSKSGTSASLAITGLQAEDEADYYCQSYDRYTHPALLFGTGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHEGSTVEKTVAPTEC
Selected Chain(s)	H,K,M,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 all 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.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:14:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7dfae16d3d5b3fb/tmp/folded.pdb                (00:14:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:58)

• Minimal score value: -3.8009
• Maximal score value: 1.7183
• Average score: -0.7285
• Total score value: -960.1704

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
1	Q	L	-1.3269
2	S	L	0.0453
3	V	L	1.2640
4	L	L	0.0000
5	T	L	0.1917
6	Q	L	0.0000
7	P	L	-0.3633
8	P	L	-0.4603
9	S	L	-0.5269
10	V	L	-0.1953
11	S	L	-0.4861
12	G	L	-1.1065
13	A	L	-1.2220
14	P	L	-1.5466
15	G	L	-1.7932
16	Q	L	-2.5184
17	R	L	-2.5321
18	V	L	-1.0909
19	T	L	-0.4227
20	I	L	0.0000
21	S	L	-0.3562
22	C	L	0.0000
23	S	L	-0.1369
24	G	L	-0.4234
25	S	L	-1.1807
26	R	L	-2.3267
27	S	L	-1.5495
28	N	L	0.0000
29	I	L	0.0000
30	G	L	-1.3050
31	S	L	-0.7714
32	N	L	0.0000
33	T	L	0.0651
34	V	L	0.0000
35	K	L	-0.5837
36	W	L	0.0000
37	Y	L	0.0000
38	Q	L	0.0000
39	Q	L	0.0000
40	L	L	-0.6869
41	P	L	-0.5640
42	G	L	-0.6932
43	T	L	-0.6861
44	A	L	0.0000
45	P	L	0.0000
46	K	L	-1.5650
47	L	L	0.0000
48	L	L	0.0000
49	I	L	0.0000
50	Y	L	-0.7102
51	Y	L	0.0232
52	N	L	-1.1136
53	D	L	-2.3730
54	Q	L	-2.1420
55	R	L	-2.1563
56	P	L	0.0000
57	S	L	-0.8449
58	G	L	-0.8652
59	V	L	-1.1402
60	P	L	-1.2433
61	D	L	-2.1781
62	R	L	-1.5301
63	F	L	0.0000
64	S	L	-1.4620
65	G	L	-1.2028
66	S	L	-1.2175
67	K	L	-0.9612
68	S	L	-0.6566
69	G	L	-0.9810
70	T	L	-1.1066
71	S	L	-0.7863
72	A	L	0.0000
73	S	L	-0.6291
74	L	L	0.0000
75	A	L	-0.5061
76	I	L	0.0000
77	T	L	-1.7553
78	G	L	-1.7717
79	L	L	0.0000
80	Q	L	-1.7494
81	A	L	-1.5411
82	E	L	-2.1282
83	D	L	0.0000
84	E	L	0.0000
85	A	L	0.0000
86	D	L	-0.8137
87	Y	L	0.0000
88	Y	L	0.0000
89	C	L	0.0000
90	Q	L	0.0000
91	S	L	0.0000
92	Y	L	-0.1756
93	D	L	-1.1155
94	R	L	-1.6800
95	Y	L	0.0621
96	T	L	0.0175
97	H	L	-0.3182
98	P	L	0.0000
99	A	L	0.0000
100	L	L	0.0000
101	L	L	0.0864
102	F	L	0.0000
103	G	L	0.0000
104	T	L	-0.2076
105	G	L	-0.6897
106	T	L	0.0000
107	K	L	-0.7877
108	V	L	0.0000
109	T	L	-0.6501
110	V	L	0.0000
111	L	L	0.0000
112	G	L	-0.9730
113	Q	L	-1.6738
114	P	L	-1.7008
115	K	L	-2.3333
116	A	L	-1.3282
117	A	L	-0.8275
118	P	L	0.0000
119	S	L	-0.3204
120	V	L	0.0000
121	T	L	0.0000
122	L	L	0.0000
123	F	L	0.0000
124	P	L	0.0000
125	P	L	0.0000
126	S	L	0.0000
127	S	L	-1.2048
128	E	L	-1.9091
129	E	L	0.0000
130	L	L	-1.6842
131	Q	L	-2.2747
132	A	L	-1.6528
133	N	L	-2.4302
134	K	L	-1.9193
135	A	L	0.0000
136	T	L	0.0000
137	L	L	0.0000
138	V	L	0.0000
139	C	L	0.0000
140	L	L	0.0000
141	I	L	0.0000
142	S	L	-0.5651
143	D	L	-1.1972
144	F	L	0.0000
145	Y	L	-0.9694
146	P	L	0.0000
147	G	L	-0.6114
148	A	L	-0.5613
149	V	L	-0.4393
150	T	L	-0.4289
151	V	L	-0.3236
152	A	L	-0.6135
153	W	L	0.0000
154	K	L	-0.9965
155	A	L	0.0000
156	D	L	-1.3989
157	S	L	-0.8988
158	S	L	-0.5759
159	P	L	-0.7226
160	V	L	-0.5767
161	K	L	-1.4312
162	A	L	-0.7537
163	G	L	-0.6165
164	V	L	-0.3019
165	E	L	-1.4023
166	T	L	-0.7174
167	T	L	-0.5420
168	T	L	0.0000
169	P	L	-0.6119
170	S	L	0.0000
171	K	L	-1.5094
172	Q	L	-1.5219
173	S	L	-1.1294
174	N	L	-1.4429
175	N	L	-1.8252
176	K	L	-1.4470
177	Y	L	-0.8848
178	A	L	0.0000
179	A	L	0.0000
180	S	L	0.0000
181	S	L	0.0000
182	Y	L	0.0000
183	L	L	0.0000
184	S	L	-0.1743
185	L	L	-0.6391
186	T	L	-1.3904
187	P	L	0.0000
188	E	L	-2.7091
189	Q	L	-2.0516
190	W	L	0.0000
191	K	L	0.0000
192	S	L	-1.1564
193	H	L	-1.5215
194	K	L	-2.0416
195	S	L	-1.2594
196	Y	L	0.0000
197	S	L	0.0000
198	C	L	0.0000
199	Q	L	-1.0884
200	V	L	0.0000
201	T	L	-0.7560
202	H	L	-1.3402
203	E	L	-2.4840
204	G	L	-1.8762
205	S	L	-1.0417
206	T	L	-0.8259
207	V	L	-0.7906
208	E	L	-2.0041
209	K	L	-1.4667
210	T	L	-0.9647
211	V	L	0.0000
212	A	L	-0.6960
213	P	L	-0.5573
214	T	L	-1.1725
215	E	L	-1.5462
216	C	L	-0.6833
1	Q	H	-1.2957
2	V	H	-0.6225
3	Q	H	-1.1563
4	L	H	0.0000
5	V	H	0.9895
6	E	H	0.0615
7	S	H	-0.3375
8	G	H	-0.9443
9	G	H	-0.6886
10	G	H	0.0000
11	V	H	0.0981
12	V	H	-0.6856
13	Q	H	-1.3884
14	P	H	-2.1108
15	G	H	-2.1318
16	R	H	-2.5995
17	S	H	-2.1241
18	L	H	-1.4930
19	R	H	-2.3020
20	L	H	0.0000
21	S	H	-0.5069
22	C	H	0.0000
23	A	H	-0.2477
24	A	H	-0.3887
25	S	H	-0.6271
26	G	H	-0.8335
27	F	H	-0.1585
28	T	H	-0.1605
29	F	H	0.0000
30	S	H	-0.4645
31	S	H	-0.0386
32	Y	H	0.3472
33	G	H	-0.1510
34	M	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.8342
40	A	H	-1.1753
41	P	H	-0.9590
42	G	H	-1.4953
43	K	H	-2.2199
44	G	H	-1.4337
45	L	H	0.0000
46	E	H	-0.7859
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	F	H	0.0000
51	I	H	0.0000
52	R	H	-0.9583
53	Y	H	-0.0182
54	D	H	-1.6735
55	G	H	-1.4014
56	S	H	-1.2124
57	N	H	-1.3712
58	K	H	-1.1591
59	Y	H	-0.5665
60	Y	H	-0.5954
61	A	H	0.0000
62	D	H	-2.6852
63	S	H	-2.0089
64	V	H	0.0000
65	K	H	-2.5488
66	G	H	-1.7283
67	R	H	-1.4301
68	F	H	0.0000
69	T	H	-1.0220
70	I	H	0.0000
71	S	H	-0.8730
72	R	H	-1.0414
73	D	H	-1.6621
74	N	H	-1.7227
75	S	H	-1.5269
76	K	H	-2.3287
77	N	H	-1.7731
78	T	H	-0.9527
79	L	H	0.0000
80	Y	H	-0.6021
81	L	H	0.0000
82	Q	H	-1.7712
83	M	H	0.0000
84	N	H	-2.1466
85	S	H	-2.0215
86	L	H	0.0000
87	R	H	-3.0762
88	A	H	-1.8970
89	E	H	-2.4337
90	D	H	0.0000
91	T	H	-0.8778
92	A	H	0.0000
93	V	H	0.1837
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	K	H	0.0000
98	T	H	0.0000
99	H	H	-0.5003
100	G	H	-0.7099
101	S	H	-0.5319
102	H	H	-1.5756
103	D	H	-1.4091
104	N	H	-1.7209
105	W	H	0.0000
106	G	H	0.0000
107	Q	H	-1.2641
108	G	H	-0.4150
109	T	H	-0.1467
110	M	H	0.1293
111	V	H	0.0000
112	T	H	0.0000
113	V	H	0.0000
114	S	H	-0.6481
115	S	H	-0.2180
116	A	H	-0.3433
117	S	H	-0.5183
118	T	H	-0.8409
119	K	H	-1.8128
120	G	H	-1.5403
121	P	H	-0.7283
122	S	H	-0.5850
123	V	H	0.0000
124	F	H	0.0000
125	P	H	0.0000
126	L	H	0.0000
127	A	H	0.0000
128	P	H	0.0000
129	S	H	-0.7228
130	S	H	-0.5644
131	K	H	-0.8202
132	S	H	0.0000
133	T	H	-0.5920
134	S	H	-0.7016
135	G	H	-0.7902
136	G	H	-0.8678
137	T	H	-0.5942
138	A	H	0.0000
139	A	H	0.0000
140	L	H	0.0000
141	G	H	0.0000
142	C	H	0.0000
143	L	H	0.0000
144	V	H	0.0000
145	K	H	0.0000
146	D	H	-0.3508
147	Y	H	0.0000
148	F	H	0.3197
149	P	H	0.0000
150	E	H	-0.2060
151	P	H	-0.1745
152	V	H	-0.2276
153	T	H	-0.4201
154	V	H	-0.3031
155	S	H	-0.3735
156	W	H	0.0000
157	N	H	-0.8085
158	S	H	-0.6294
159	G	H	-0.4481
160	A	H	-0.1669
161	L	H	0.0091
162	T	H	-0.1748
163	S	H	-0.4587
164	G	H	-0.5937
165	V	H	0.0067
166	H	H	0.0000
167	T	H	-0.0760
168	F	H	0.0000
169	P	H	-0.0614
170	A	H	0.4763
171	V	H	1.0271
172	L	H	1.6320
173	Q	H	0.4140
174	S	H	-0.0602
175	S	H	-0.2123
176	G	H	0.1342
177	L	H	0.4118
178	Y	H	0.8901
179	S	H	0.5251
180	L	H	0.0000
181	S	H	0.0000
182	S	H	0.0000
183	V	H	0.0000
184	V	H	0.0000
185	T	H	-0.2376
186	V	H	0.0000
187	P	H	-0.5152
188	S	H	-0.5046
189	S	H	-0.5416
190	S	H	0.0000
191	L	H	-0.6627
192	G	H	-1.0062
193	T	H	-0.8205
194	Q	H	-1.5216
195	T	H	-1.3530
196	Y	H	0.0000
197	I	H	-1.4777
198	C	H	0.0000
199	N	H	0.0000
200	V	H	0.0000
201	N	H	-1.8153
202	H	H	0.0000
203	K	H	-1.6433
204	P	H	-1.3214
205	S	H	-1.7653
206	N	H	-2.1264
207	T	H	-1.9981
208	K	H	-2.6168
209	V	H	-1.6475
210	D	H	-2.7041
211	K	H	-2.2254
212	R	H	-2.7926
213	V	H	0.0000
214	E	H	-2.6705
215	P	H	-1.4126
216	K	H	-1.1643
217	S	H	-0.9050
218	C	H	-0.8314
219	D	H	-1.8114
220	K	H	-2.4347
221	T	H	-1.9253
222	H	H	-1.5896
223	T	H	-0.8769
224	C	H	0.2064
225	P	H	0.0919
226	P	H	-0.3621
227	C	H	-0.4062
228	P	H	-0.4550
229	A	H	0.0000
230	P	H	-1.1237
231	E	H	-1.5519
232	L	H	0.0430
233	L	H	-0.1116
234	G	H	-0.5285
235	G	H	-0.9100
236	P	H	0.0000
237	S	H	0.0502
238	V	H	0.0000
239	F	H	1.1502
240	L	H	1.0765
241	F	H	1.5425
242	P	H	0.0319
243	P	H	-1.0407
244	K	H	-2.0415
245	P	H	-1.3638
246	K	H	-0.9871
247	D	H	0.0000
248	T	H	0.0000
249	L	H	0.0000
250	M	H	0.5231
251	I	H	1.5876
252	S	H	0.2418
253	R	H	-0.6541
254	T	H	-0.5046
255	P	H	0.0000
256	E	H	-1.0716
257	V	H	0.0000
258	T	H	0.1851
259	C	H	0.0000
260	V	H	0.0000
261	V	H	0.0000
262	V	H	-0.6233
263	D	H	-0.6846
264	V	H	0.0000
265	S	H	0.0000
266	H	H	-1.9154
267	E	H	-2.7783
268	D	H	-2.6960
269	P	H	-2.9155
270	E	H	-3.2299
271	V	H	0.0000
272	K	H	-2.3062
273	F	H	-1.4996
274	N	H	-1.5646
275	W	H	0.0000
276	Y	H	-0.7913
277	V	H	-0.6344
278	D	H	-1.8786
279	G	H	-0.7069
280	V	H	0.6942
281	E	H	-0.8488
282	V	H	-0.6568
283	H	H	-1.8351
284	N	H	-1.9011
285	A	H	-1.6525
286	K	H	-2.1161
287	T	H	-1.9004
288	K	H	-2.3370
289	P	H	-2.2514
290	R	H	-3.7920
291	E	H	-3.8009
292	E	H	-3.1404
293	Q	H	-1.3664
294	Y	H	0.5726
295	N	H	0.0828
296	S	H	0.0000
297	T	H	0.0000
298	Y	H	-2.3102
299	R	H	-2.5873
300	V	H	0.0000
301	V	H	-0.9190
302	S	H	0.0000
303	V	H	0.0000
304	L	H	0.0000
305	T	H	-0.4822
306	V	H	0.0000
307	L	H	1.1301
308	H	H	0.0000
309	Q	H	-1.0255
310	D	H	-1.5945
311	W	H	0.0000
312	L	H	-1.2575
313	N	H	-2.3842
314	G	H	-2.1442
315	K	H	-2.4346
316	E	H	-2.1265
317	Y	H	0.0000
318	K	H	-1.5056
319	C	H	0.0000
320	K	H	-1.8038
321	V	H	0.0000
322	S	H	-1.6653
323	N	H	-1.9784
324	K	H	-2.4850
325	A	H	-1.7291
326	L	H	-0.7269
327	P	H	-0.5658
328	A	H	-0.5531
329	P	H	-1.0611
330	I	H	-0.9358
331	E	H	-2.2211
332	K	H	-1.2581
333	T	H	-0.9303
334	I	H	-0.1729
335	S	H	-1.2320
336	K	H	0.0000
337	A	H	-1.0542
338	K	H	-2.4351
339	G	H	-2.1612
340	Q	H	-2.0614
341	P	H	-2.1179
342	R	H	-2.2523
343	E	H	-2.5330
344	P	H	-1.3186
345	Q	H	-1.1186
346	V	H	0.0000
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350	P	K	-0.4831
351	P	K	-0.5140
352	S	K	0.0000
353	R	K	-1.9319
354	E	K	-1.4859
355	E	K	0.0000
356	M	K	-1.4752
357	T	K	-1.2362
358	K	K	-2.2930
359	N	K	-2.7873
360	Q	K	-2.9294
361	V	K	0.0000
362	S	K	0.0000
363	L	K	0.0000
364	T	K	0.0000
365	C	K	0.0000
366	L	K	0.0000
367	V	K	0.0000
368	K	K	-0.1989
369	G	K	-0.8595
370	F	K	0.0000
371	Y	K	-1.1848
372	P	K	0.0000
373	S	K	-0.3179
374	D	K	-0.9475
375	I	K	0.0000
376	A	K	0.0000
377	V	K	0.0000
378	E	K	-0.5404
379	W	K	0.0000
380	E	K	-1.6013
381	S	K	-1.4080
382	N	K	-1.8416
383	G	K	-1.7110
384	Q	K	-2.2989
385	P	K	-1.9073
386	E	K	-1.9708
387	N	K	-2.1997
388	N	K	-1.9929
389	Y	K	-1.0428
390	K	K	-0.6144
391	T	K	-0.2691
392	T	K	0.0000
393	P	K	-0.0616
394	P	K	0.0819
395	V	K	0.3463
396	L	K	0.3180
397	D	K	0.0000
398	S	K	-1.3941
399	D	K	-2.0236
400	G	K	-1.1032
401	S	K	-0.5925
402	F	K	0.3241
403	F	K	0.0000
404	L	K	0.0000
405	Y	K	0.0000
406	S	K	0.0000
407	K	K	0.0000
408	L	K	0.0000
409	T	K	-1.3012
410	V	K	0.0000
411	D	K	-3.2135
412	K	K	-3.0295
413	S	K	-2.3809
414	R	K	-2.1776
415	W	K	0.0000
416	Q	K	-2.3858
417	Q	K	-2.1272
418	G	K	-1.1317
419	N	K	-0.9085
420	V	K	0.4152
421	F	K	0.0000
422	S	K	-0.7820
423	C	K	0.0000
424	S	K	0.0000
425	V	K	0.0000
426	M	K	0.0000
427	H	K	0.0000
428	E	K	-1.5879
429	A	K	-1.7081
430	L	K	0.0000
431	H	K	-1.8910
432	N	K	-2.0046
433	H	K	-1.6590
434	Y	K	-0.2830
435	T	K	-0.5618
436	Q	K	-0.8187
437	K	K	-0.9941
438	S	K	-0.4592
439	L	K	0.0000
440	S	K	-0.0184
441	L	K	-0.1275
442	S	K	-0.2513
443	P	K	-0.2760

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	-0.6532	4.5366
4.5	-0.6997	4.5255
5.0	-0.7539	4.5153
5.5	-0.805	4.5164
6.0	-0.8411	4.5366
6.5	-0.8532	4.5774
7.0	-0.8425	4.6351
7.5	-0.818	4.7029
8.0	-0.7865	4.7751
8.5	-0.7496	4.8482
9.0	-0.7073	4.9199