Project name: 5f290d1fcf1a64c

Chain sequence(s)	A: LAVSLDERATINCKSSQSVLYSSNNKNFLAWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQYISTPLTFGGGTKVEIK
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f290d1fcf1a64c/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)

• Minimal score value: -3.2518
• Maximal score value: 1.4485
• Average score: -0.7019
• Total score value: -72.2931

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	L	A	0.3636
2	A	A	-0.2929
3	V	A	0.0000
4	S	A	-1.3864
5	L	A	-0.8620
6	D	A	-2.6542
7	E	A	-3.2518
8	R	A	-3.1180
9	A	A	0.0000
10	T	A	-0.6845
11	I	A	0.0000
12	N	A	-2.0675
13	C	A	0.0000
14	K	A	-2.9953
15	S	A	-1.8059
16	S	A	-1.4681
17	Q	A	-1.7359
18	S	A	-0.9315
19	V	A	0.0000
20	L	A	0.0951
21	Y	A	0.1428
22	S	A	-0.6765
23	S	A	-0.9204
24	N	A	-1.6376
25	N	A	-1.8023
26	K	A	-1.2608
27	N	A	-0.2047
28	F	A	0.4974
29	L	A	0.0000
30	A	A	0.0000
31	W	A	0.0000
32	Y	A	-0.0871
33	Q	A	0.0000
34	Q	A	-1.3202
35	K	A	-1.6420
36	P	A	-1.0802
37	G	A	-1.3957
38	Q	A	-2.0839
39	P	A	-1.5369
40	P	A	-1.3391
41	K	A	-1.6818
42	L	A	-0.4978
43	L	A	0.0000
44	I	A	0.0000
45	Y	A	0.2588
46	W	A	0.3440
47	A	A	0.0000
48	S	A	-0.4658
49	T	A	-0.4355
50	R	A	-1.3237
51	E	A	-1.3251
52	S	A	-0.9857
53	G	A	-0.9941
54	V	A	-1.1013
55	P	A	-1.3286
56	D	A	-2.2331
57	R	A	-1.4680
58	F	A	0.0000
59	S	A	-0.9145
60	G	A	0.0000
61	S	A	-0.7770
62	G	A	-1.2692
63	S	A	-1.0161
64	G	A	-1.0683
65	T	A	-1.9481
66	D	A	-3.0384
67	F	A	0.0000
68	T	A	-1.3576
69	L	A	0.0000
70	T	A	-0.7291
71	I	A	0.0000
72	S	A	-1.9939
73	S	A	-2.2221
74	L	A	0.0000
75	Q	A	-1.4685
76	A	A	-0.9009
77	E	A	-1.8753
78	D	A	0.0000
79	V	A	-0.7433
80	A	A	0.0000
81	V	A	-0.4790
82	Y	A	0.0000
83	Y	A	-0.0895
84	C	A	0.0000
85	Q	A	0.7190
86	Q	A	0.4272
87	Y	A	1.0105
88	I	A	0.7269
89	S	A	0.2853
90	T	A	0.2477
91	P	A	0.4961
92	L	A	1.4485
93	T	A	1.0224
94	F	A	1.1999
95	G	A	-0.1708
96	G	A	-0.4347
97	G	A	-0.5490
98	T	A	-0.7724
99	K	A	-1.1337
100	V	A	0.0000
101	E	A	-0.9215
102	I	A	-0.3404
103	K	A	-1.2831

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	-0.4899	3.1876
4.5	-0.5507	3.1876
5.0	-0.6225	3.1876
5.5	-0.6931	3.1876
6.0	-0.749	3.1876
6.5	-0.7783	3.1876
7.0	-0.7793	3.1876
7.5	-0.7615	3.1876
8.0	-0.7333	3.1876
8.5	-0.6967	3.1875
9.0	-0.6503	3.1874