Project name: 6a8a6debf7788d3

Chain sequence(s)	A: GGGGSGGSTLAEAKVLANRELDKYGVSDFYKRLINKAKTVEGVEALKLHILAALPGSTSGGGGS; H: MGEVQLVESGGGLVQPGGSLRLSCAASGFTFSDSWIHWVRQAPGKGLEWVAWISPYGGSTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARRHWPGGFDYWGQGTLVTVSAA; L: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYLYHPATFGQGTKVEIKHHHHHH
Selected Chain(s)	A,H,L
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	Used: no changes made
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:07)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:38)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:39)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6a8a6debf7788d3/tmp/folded.pdb                (00:03:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:56)

• Minimal score value: -3.4811
• Maximal score value: 2.1944
• Average score: -0.6512
• Total score value: -194.0684

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	M	H	0.4148
2	G	H	-0.9903
3	E	H	-2.0283
4	V	H	-1.1460
5	Q	H	-1.1767
6	L	H	0.0000
7	V	H	1.1257
8	E	H	0.0000
9	S	H	-0.1864
10	G	H	-0.7754
11	G	H	0.1696
12	G	H	0.6915
13	L	H	1.5692
14	V	H	0.2911
15	Q	H	-0.6987
16	P	H	-1.1258
17	G	H	-1.0107
18	G	H	-0.7425
19	S	H	-1.1078
20	L	H	-0.8865
21	R	H	-2.0874
22	L	H	0.0000
23	S	H	-0.3238
24	C	H	0.0000
25	A	H	-0.1437
26	A	H	0.0000
27	S	H	-0.9062
28	G	H	-0.8502
29	F	H	-0.5337
30	T	H	-0.5440
31	F	H	0.0000
32	S	H	-0.7205
33	D	H	-1.4921
34	S	H	0.0000
35	W	H	-0.0664
36	I	H	0.0000
37	H	H	0.0000
38	W	H	0.0000
39	V	H	0.0000
40	R	H	0.0000
41	Q	H	-0.6118
42	A	H	-1.0293
43	P	H	-0.8227
44	G	H	-1.4795
45	K	H	-2.3854
46	G	H	-1.6381
47	L	H	0.0000
48	E	H	-1.0910
49	W	H	0.0000
50	V	H	0.0000
51	A	H	0.0000
52	W	H	0.2114
53	I	H	0.0000
54	S	H	-0.1185
55	P	H	-0.2218
56	Y	H	0.4307
57	G	H	-0.3247
58	G	H	-0.4824
59	S	H	-0.2069
60	T	H	0.0959
61	Y	H	0.1127
62	Y	H	-0.6474
63	A	H	0.0000
64	D	H	-2.6855
65	S	H	-1.7563
66	V	H	0.0000
67	K	H	-2.4759
68	G	H	-1.6333
69	R	H	0.0000
70	F	H	0.0000
71	T	H	-0.7212
72	I	H	0.0000
73	S	H	-0.3257
74	A	H	-0.5425
75	D	H	-1.1581
76	T	H	-0.9802
77	S	H	-1.3996
78	K	H	-2.3010
79	N	H	-1.7341
80	T	H	0.0000
81	A	H	0.0000
82	Y	H	-0.5389
83	L	H	0.0000
84	Q	H	-1.2895
85	M	H	0.0000
86	N	H	-1.2445
87	S	H	-0.9961
88	L	H	0.0000
89	R	H	-1.5555
90	A	H	-1.2988
91	E	H	-2.0250
92	D	H	0.0000
93	T	H	-0.2151
94	A	H	0.0000
95	V	H	0.8351
96	Y	H	0.0000
97	Y	H	0.0000
98	C	H	0.0000
99	A	H	0.0000
100	R	H	-0.1941
101	R	H	-0.1443
102	H	H	0.1787
103	W	H	0.9155
104	P	H	0.4918
105	G	H	0.0000
106	G	H	0.0000
107	F	H	0.0000
108	D	H	-0.1718
109	Y	H	-0.1829
110	W	H	-0.3249
111	G	H	0.0000
112	Q	H	-1.0822
113	G	H	0.0000
114	T	H	0.6579
115	L	H	1.6324
116	V	H	0.0000
117	T	H	0.5625
118	V	H	0.0000
119	S	H	-0.3930
120	A	H	-0.4074
121	A	H	-0.5496
122	G	A	-0.9228
123	G	A	-1.1790
124	G	A	-1.2322
125	G	A	-1.2493
126	S	A	-1.0256
127	G	A	-1.2620
128	G	A	-1.1830
129	S	A	-0.6559
130	T	A	-0.4830
131	L	A	-0.5967
132	A	A	-0.4028
133	E	A	-0.7473
134	A	A	0.0000
135	K	A	-1.1260
136	V	A	0.3562
137	L	A	0.3564
138	A	A	0.0000
139	N	A	-1.9837
140	R	A	-2.3510
141	E	A	-1.9881
142	L	A	0.0000
143	D	A	-3.4811
144	K	A	-2.8837
145	Y	A	-1.0333
146	G	A	-1.4508
147	V	A	0.0000
148	S	A	-0.8393
149	D	A	-1.5001
150	F	A	0.6425
151	Y	A	-0.2569
152	K	A	-2.0671
153	R	A	-2.4877
154	L	A	-1.2815
155	I	A	0.0000
156	N	A	-2.8074
157	K	A	-3.1281
158	A	A	-2.4598
159	K	A	-2.4529
160	T	A	-1.5989
161	V	A	-1.3434
162	E	A	-2.3679
163	G	A	-1.8174
164	V	A	0.0000
165	E	A	-1.8853
166	A	A	-1.1255
167	L	A	-0.4886
168	K	A	-0.8126
169	L	A	-0.1020
170	H	A	-0.6478
171	I	A	0.0000
172	L	A	0.3147
173	A	A	0.0495
174	A	A	0.0091
175	L	A	0.1513
176	P	A	-0.3108
177	G	A	-0.7927
178	S	A	-0.6357
179	T	A	-0.8709
180	S	A	-0.8040
181	G	A	-1.0676
182	G	A	-1.1414
183	G	A	-1.5696
184	G	A	-1.4758
185	S	A	-1.8221
186	D	L	-2.8368
187	I	L	0.0000
188	Q	L	-2.3875
189	M	L	0.0000
190	T	L	-1.4448
191	Q	L	0.0000
192	S	L	-0.7833
193	P	L	-0.6152
194	S	L	-1.0298
195	S	L	-1.2955
196	L	L	-0.9038
197	S	L	-1.2882
198	A	L	0.0000
199	S	L	-0.5488
200	V	L	0.6444
201	G	L	-0.6946
202	D	L	-1.5884
203	R	L	-2.2461
204	V	L	0.0000
205	T	L	-0.6414
206	I	L	0.0000
207	T	L	-0.8167
208	C	L	0.0000
209	R	L	-2.8852
210	A	L	0.0000
211	S	L	-2.3683
212	Q	L	-2.8949
213	D	L	-2.6780
214	V	L	0.0000
215	S	L	-0.9008
216	T	L	-0.2635
217	A	L	0.1083
218	V	L	0.0000
219	A	L	0.0000
220	W	L	0.0000
221	Y	L	0.0000
222	Q	L	0.0000
223	Q	L	0.0000
224	K	L	-1.9023
225	P	L	-1.3499
226	G	L	-1.6760
227	K	L	-2.6151
228	A	L	-1.5724
229	P	L	0.0000
230	K	L	-1.3051
231	L	L	0.0000
232	L	L	0.0000
233	I	L	0.0000
234	Y	L	1.0642
235	S	L	0.7062
236	A	L	0.0000
237	S	L	0.7865
238	F	L	2.1944
239	L	L	1.4624
240	Y	L	0.5955
241	S	L	0.0214
242	G	L	-0.4717
243	V	L	0.0000
244	P	L	-0.3193
245	S	L	-0.3474
246	R	L	-0.7172
247	F	L	0.0000
248	S	L	0.0686
249	G	L	0.1825
250	S	L	-0.3662
251	G	L	-0.9714
252	S	L	-1.0128
253	G	L	-1.7579
254	T	L	-2.2067
255	D	L	-2.2097
256	F	L	0.0000
257	T	L	-0.7252
258	L	L	0.0000
259	T	L	-0.6085
260	I	L	0.0000
261	S	L	-1.3199
262	S	L	-1.1349
263	L	L	0.0000
264	Q	L	-0.8327
265	P	L	-0.5529
266	E	L	-1.4524
267	D	L	0.0000
268	F	L	-0.8125
269	A	L	0.0000
270	T	L	0.0000
271	Y	L	0.0000
272	Y	L	0.0000
273	C	L	0.0000
274	Q	L	0.0000
275	Q	L	0.0000
276	Y	L	0.5709
277	L	L	0.7767
278	Y	L	0.0749
279	H	L	-0.6221
280	P	L	-0.8073
281	A	L	0.0000
282	T	L	-0.7145
283	F	L	-0.4750
284	G	L	0.0000
285	Q	L	-1.9212
286	G	L	0.0000
287	T	L	0.0000
288	K	L	-2.2861
289	V	L	0.0000
290	E	L	-1.9561
291	I	L	-0.5154
292	K	L	-1.7550
293	H	L	-2.4431
294	H	L	-2.6123
295	H	L	-2.8859
296	H	L	-2.7443
297	H	L	-2.4276
298	H	L	-1.9462

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	-0.6514	3.8618
4.5	-0.6996	3.8618
5.0	-0.7523	3.8618
5.5	-0.7975	3.8618
6.0	-0.8235	3.8618
6.5	-0.8262	3.8618
7.0	-0.8129	3.8618
7.5	-0.7932	3.8618
8.0	-0.7705	3.8618
8.5	-0.7429	3.8617
9.0	-0.7078	3.8613