Project name: 7d13d8add87242c

Chain sequence(s)	A: SVLTQPPSTSGTPGQRVTISCSGSSSTIGSYSVNWYQQLPATAPRLLIFNNNERPSGVPDRFSGSKSGTSGSLAISGIQSEDEADYYCATWDDSLSGWVFGGGTKLTVL
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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d13d8add87242c/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -2.6995
• Maximal score value: 1.9409
• Average score: -0.5744
• Total score value: -62.6076

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	S	A	0.6054
2	V	A	1.7641
3	L	A	0.0000
4	T	A	0.1687
5	Q	A	-0.3522
6	P	A	-0.7496
7	P	A	-1.0240
8	S	A	-1.1670
9	T	A	-0.8299
10	S	A	-0.5467
11	G	A	0.0000
12	T	A	-0.3775
13	P	A	-1.2236
14	G	A	-1.7374
15	Q	A	-2.3695
16	R	A	-2.6364
17	V	A	0.0000
18	T	A	-0.6439
19	I	A	0.0000
20	S	A	-0.3389
21	C	A	0.0000
22	S	A	-0.2667
23	G	A	-0.0838
24	S	A	-0.2091
25	S	A	-0.7422
26	S	A	-0.6853
27	T	A	0.0000
28	I	A	0.0000
29	G	A	-0.7102
30	S	A	-0.5490
31	Y	A	-0.3946
32	S	A	-0.6255
33	V	A	0.0000
34	N	A	-0.4326
35	W	A	0.0000
36	Y	A	-0.0840
37	Q	A	0.0000
38	Q	A	-1.0006
39	L	A	-0.6743
40	P	A	-0.3037
41	A	A	-0.0444
42	T	A	-0.3422
43	A	A	-0.4817
44	P	A	-0.9614
45	R	A	-1.5980
46	L	A	-0.3819
47	L	A	0.0000
48	I	A	0.0000
49	F	A	-1.1590
50	N	A	-2.1068
51	N	A	-2.0604
52	N	A	-2.6995
53	E	A	-2.6610
54	R	A	-2.1279
55	P	A	-0.6930
56	S	A	-0.9240
57	G	A	-0.8564
58	V	A	-0.9759
59	P	A	-1.3283
60	D	A	-2.2291
61	R	A	-1.5839
62	F	A	0.0000
63	S	A	-1.3558
64	G	A	-1.4549
65	S	A	-1.4435
66	K	A	-1.4919
67	S	A	-0.9217
68	G	A	-0.9035
69	T	A	-0.7307
70	S	A	-0.7404
71	G	A	0.0000
72	S	A	-0.6549
73	L	A	0.0000
74	A	A	-0.6295
75	I	A	0.0000
76	S	A	-1.9145
77	G	A	-1.6831
78	I	A	0.0000
79	Q	A	-1.8430
80	S	A	-1.6209
81	E	A	-2.5011
82	D	A	0.0000
83	E	A	-2.1115
84	A	A	0.0000
85	D	A	-1.3142
86	Y	A	0.0000
87	Y	A	-0.0693
88	C	A	0.0000
89	A	A	0.0000
90	T	A	0.0000
91	W	A	0.8251
92	D	A	0.0000
93	D	A	-1.2682
94	S	A	-0.4092
95	L	A	0.9893
96	S	A	0.1316
97	G	A	0.6665
98	W	A	1.7041
99	V	A	1.7930
100	F	A	1.9409
101	G	A	0.7349
102	G	A	-0.1741
103	G	A	-0.6280
104	T	A	0.0000
105	K	A	-2.2753
106	L	A	0.0000
107	T	A	-0.7580
108	V	A	-0.3573
109	L	A	1.2963

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	-0.3345	4.7909
4.5	-0.3762	4.7426
5.0	-0.4283	4.6884
5.5	-0.4839	4.632
6.0	-0.5353	4.5749
6.5	-0.575	4.5176
7.0	-0.5997	4.4607
7.5	-0.6122	4.4046
8.0	-0.6171	4.3514
8.5	-0.6157	4.3053
9.0	-0.607	4.2727