Project name: 6949df6143a5d52

Chain sequence(s)	A: QVQLVQSGAEVKKPGSSVKVSCKASGYSFTDYHIHWVRQAPGQCLEWMGVINPMYGTTDYNQRFKGRVTITADESTSTAYMELSSLRSEDTAVYYCARYDYFTGTGVYWGQGTLVTVSVDIVMTQTPLSLSVTPGQPASISCRSSRSLVHSRGNTYLHWYLQKPGQSPQLLIYKVSNRFIGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCSQSTHLPFTFGCGTKLEIK
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]                                                (00:00:01)
[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 A 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                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6949df6143a5d52/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:45)

• Minimal score value: -3.0902
• Maximal score value: 2.4813
• Average score: -0.5319
• Total score value: -122.8687

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	A	-1.4221
2	V	A	-0.7856
3	Q	A	-1.0760
4	L	A	0.0000
5	V	A	-0.1085
6	Q	A	0.0000
7	S	A	-0.5500
8	G	A	-0.4950
9	A	A	0.2684
10	E	A	0.1029
11	V	A	1.0075
12	K	A	-0.8876
13	K	A	-2.0471
14	P	A	-1.9067
15	G	A	-1.4654
16	S	A	-1.1845
17	S	A	-1.2712
18	V	A	0.0000
19	K	A	-1.9933
20	V	A	0.0000
21	S	A	-0.5608
22	C	A	0.0000
23	K	A	-0.7404
24	A	A	0.0000
25	S	A	-0.7530
26	G	A	-0.9552
27	Y	A	-0.6284
28	S	A	-0.8884
29	F	A	0.0000
30	T	A	-0.9923
31	D	A	-1.6710
32	Y	A	-0.6373
33	H	A	-0.6390
34	I	A	0.0000
35	H	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	0.0000
40	A	A	-0.5785
41	P	A	-0.8414
42	G	A	-0.7291
43	Q	A	-0.7067
44	C	A	-0.0441
45	L	A	0.0000
46	E	A	-0.2534
47	W	A	0.0000
48	M	A	0.0000
49	G	A	0.0000
50	V	A	0.0000
51	I	A	0.0000
52	N	A	-0.3217
53	P	A	0.0000
54	M	A	0.3746
55	Y	A	1.3832
56	G	A	-0.0660
57	T	A	-0.0970
58	T	A	-0.6413
59	D	A	-1.4054
60	Y	A	-1.4690
61	N	A	-1.9803
62	Q	A	-2.9584
63	R	A	-3.0125
64	F	A	0.0000
65	K	A	-3.0902
66	G	A	-1.8133
67	R	A	-1.5419
68	V	A	0.0000
69	T	A	-0.9666
70	I	A	0.0000
71	T	A	-0.3847
72	A	A	-0.7947
73	D	A	-1.7788
74	E	A	-2.2801
75	S	A	-1.3679
76	T	A	-1.1537
77	S	A	-1.2985
78	T	A	0.0000
79	A	A	0.0000
80	Y	A	-0.5696
81	M	A	0.0000
82	E	A	-1.5030
83	L	A	0.0000
84	S	A	-1.0267
85	S	A	-1.0200
86	L	A	0.0000
87	R	A	-2.4732
88	S	A	-2.1068
89	E	A	-2.3815
90	D	A	0.0000
91	T	A	-0.5849
92	A	A	0.0000
93	V	A	0.5339
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	R	A	0.0000
99	Y	A	0.0000
100	D	A	0.7905
101	Y	A	2.1009
102	F	A	2.4813
103	T	A	0.0000
104	G	A	0.9973
105	T	A	0.0000
106	G	A	0.0000
107	V	A	0.0000
108	Y	A	0.1274
109	W	A	-0.2085
110	G	A	0.0000
111	Q	A	-1.2935
112	G	A	-0.4073
113	T	A	0.0000
114	L	A	1.0530
115	V	A	0.0000
116	T	A	-0.0032
117	V	A	0.0000
118	S	A	-0.6947
144	V	A	1.0231
145	D	A	-0.6711
146	I	A	0.0000
147	V	A	1.0285
148	M	A	0.0000
149	T	A	-0.1564
150	Q	A	0.0000
151	T	A	0.0902
152	P	A	0.4411
153	L	A	1.3074
154	S	A	0.0757
155	L	A	-0.2792
156	S	A	-1.0917
157	V	A	0.0000
158	T	A	-1.3970
159	P	A	-1.5570
160	G	A	-1.6051
161	Q	A	-1.7438
162	P	A	-1.9590
163	A	A	0.0000
164	S	A	-0.9391
165	I	A	0.0000
166	S	A	-1.0436
167	C	A	0.0000
168	R	A	-2.2150
169	S	A	-1.0126
170	S	A	-0.8000
171	R	A	-1.0844
172	S	A	-0.6784
173	L	A	0.0000
174	V	A	0.3965
175	H	A	-0.5694
176	S	A	-1.0263
177	R	A	-2.0452
178	G	A	-1.4053
179	N	A	-0.9621
180	T	A	-0.2761
181	Y	A	0.0000
182	L	A	0.0000
183	H	A	0.0000
184	W	A	0.0000
185	Y	A	0.0000
186	L	A	0.0000
187	Q	A	0.0000
188	K	A	-1.7349
189	P	A	-1.1359
190	G	A	-1.4996
191	Q	A	-2.0953
192	S	A	-1.2936
193	P	A	0.0000
194	Q	A	-0.7520
195	L	A	0.0000
196	L	A	0.0000
197	I	A	0.0000
198	Y	A	-0.1582
199	K	A	-0.2891
200	V	A	-0.5459
201	S	A	-0.8721
202	N	A	-1.0224
203	R	A	-1.1095
204	F	A	0.5353
205	I	A	1.6944
206	G	A	0.3019
207	V	A	-0.1423
208	P	A	-0.9060
209	D	A	-2.1699
210	R	A	-2.0974
211	F	A	0.0000
212	S	A	-1.5812
213	G	A	-1.0539
214	S	A	-0.9792
215	G	A	-1.0175
216	S	A	-0.6346
217	G	A	-0.6016
218	T	A	-1.3082
219	D	A	-1.9909
220	F	A	0.0000
221	T	A	-1.1576
222	L	A	0.0000
223	K	A	-2.2266
224	I	A	0.0000
225	S	A	-2.3032
226	R	A	-2.9134
227	V	A	0.0000
228	E	A	-2.3426
229	A	A	-1.3972
230	E	A	-2.1427
231	D	A	0.0000
232	V	A	-0.9688
233	G	A	0.0000
234	V	A	0.0000
235	Y	A	0.0000
236	Y	A	0.0000
237	C	A	0.0000
238	S	A	0.0000
239	Q	A	0.0000
240	S	A	0.0000
241	T	A	0.0000
242	H	A	-0.2749
243	L	A	0.2482
244	P	A	-0.2432
245	F	A	-0.0757
246	T	A	0.1379
247	F	A	0.0000
248	G	A	0.0000
249	C	A	0.7448
250	G	A	0.2122
251	T	A	0.0000
252	K	A	-0.7175
253	L	A	0.0000
254	E	A	-1.2862
255	I	A	-1.3922
256	K	A	-1.8691

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	-0.5554	4.7967
4.5	-0.5919	4.7842
5.0	-0.6353	4.7718
5.5	-0.6768	4.7607
6.0	-0.7087	4.7521
6.5	-0.7262	4.7462
7.0	-0.7288	4.7422
7.5	-0.7203	4.7396
8.0	-0.705	4.7389
8.5	-0.6842	4.7409
9.0	-0.6576	4.7444