Project name: 806d2aa09b2b723

Chain sequence(s)	A: VQLQESGGGLVQAGGSLRLSCAASGRTGSTYDMGWFRQAPGKERESVAAINWDSARTYYASSVRGRFTISRDNAKKTVYLQMNSLKPEDTAVYTCGAGEGGTWDSWGQGTQVTVSS
Selected Chain(s)	A
Distance of aggregation	5 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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/806d2aa09b2b723/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)

• Minimal score value: -2.4303
• Maximal score value: 1.7285
• Average score: -0.3919
• Total score value: -45.4646

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	V	A	1.7285
3	Q	A	0.0765
4	L	A	0.0000
5	Q	A	-0.6898
6	E	A	0.0000
7	S	A	-0.2661
8	G	A	-0.3637
9	G	A	-0.2973
10	G	A	0.0464
11	L	A	1.5071
12	V	A	0.0000
13	Q	A	-1.1938
14	A	A	-0.2816
15	G	A	-0.5020
16	G	A	-0.2029
17	S	A	-0.2568
18	L	A	-0.0737
19	R	A	-1.5465
20	L	A	0.0000
21	S	A	-0.0275
22	C	A	0.0000
23	A	A	0.0337
24	A	A	0.0000
25	S	A	-0.3004
26	G	A	-0.8492
27	R	A	-1.9347
28	T	A	-0.3934
29	G	A	-0.2352
30	S	A	-0.4971
31	T	A	-0.0689
32	Y	A	0.0625
33	D	A	-0.2570
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	F	A	0.0000
38	R	A	0.0000
39	Q	A	-1.0766
40	A	A	-0.1951
41	P	A	-0.3394
42	G	A	-0.8269
43	K	A	-2.1209
44	E	A	-2.4303
45	R	A	-2.2895
46	E	A	-1.5121
47	S	A	-0.4309
48	V	A	0.0000
49	A	A	0.0000
50	A	A	0.0066
51	I	A	0.0000
52	N	A	-0.1809
52A	W	A	0.0000
53	D	A	-1.8564
54	S	A	-0.5367
55	A	A	-0.3673
56	R	A	-1.8458
57	T	A	-0.2528
58	Y	A	0.6707
59	Y	A	0.3844
60	A	A	0.0266
61	S	A	-0.2490
62	S	A	-0.2519
63	V	A	0.0000
64	R	A	-1.9306
65	G	A	-0.8869
66	R	A	-0.5142
67	F	A	0.0000
68	T	A	-0.0508
69	I	A	0.0000
70	S	A	-0.1792
71	R	A	-0.5679
72	D	A	-0.8462
73	N	A	-1.4866
74	A	A	-0.4859
75	K	A	-1.9119
76	K	A	-1.6573
77	T	A	0.0000
78	V	A	0.0000
79	Y	A	0.1588
80	L	A	0.0000
81	Q	A	-0.5073
82	M	A	0.0000
82A	N	A	-0.6485
82B	S	A	-0.3573
82C	L	A	0.0000
83	K	A	-1.7170
84	P	A	-0.7334
85	E	A	-1.8369
86	D	A	0.0000
87	T	A	-0.0216
88	A	A	0.0000
89	V	A	0.5622
90	Y	A	0.0000
91	T	A	-0.0192
92	C	A	0.0000
93	G	A	0.0000
94	A	A	0.0000
95	G	A	0.0000
96	E	A	-0.8846
97	G	A	-0.7066
98	G	A	-0.5661
99	T	A	-0.1015
100	W	A	-0.0399
101	D	A	-1.7433
102	S	A	-0.3200
103	W	A	0.3295
104	G	A	-0.2214
105	Q	A	-1.2236
106	G	A	-0.2934
107	T	A	-0.2396
108	Q	A	-1.1050
109	V	A	0.0000
110	T	A	0.1262
111	V	A	0.0000
112	S	A	-0.1476
113	S	A	-0.2329

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	-0.4537	1.8675
4.5	-0.4722	1.8675
5.0	-0.4949	1.8675
5.5	-0.5173	1.8675
6.0	-0.5344	1.8675
6.5	-0.5435	1.8675
7.0	-0.5443	1.8675
7.5	-0.5397	1.8675
8.0	-0.5322	1.8675
8.5	-0.5225	1.8675
9.0	-0.5107	1.8675