Project name: 321

Chain sequence(s)	A: SALASLTSLINTALASQEEKSAIIPFQGQNFSVSCNPNLIDQTLSVTFGLQNGSILTTVDYPLTTPASVIASDLISLMQDELDFLQAKKDGKLLEYLDTL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c6ee76436ee1bc6/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:08)

• Minimal score value: -3.7558
• Maximal score value: 1.9887
• Average score: -0.6346
• Total score value: -63.4589

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	0.0787
2	A	A	0.2333
3	L	A	0.8611
4	A	A	0.2906
5	S	A	0.1202
6	L	A	0.0000
7	T	A	-0.0980
8	S	A	-0.4650
9	L	A	0.0000
10	I	A	0.0000
11	N	A	-1.2780
12	T	A	-1.2649
13	A	A	0.0000
14	L	A	-1.1175
15	A	A	-0.7411
16	S	A	-1.5327
17	Q	A	-2.2241
18	E	A	-3.2249
19	E	A	-3.1578
20	K	A	-2.2187
21	S	A	-0.8804
22	A	A	0.1208
23	I	A	0.6195
24	I	A	0.0000
25	P	A	-0.7593
26	F	A	-0.8043
27	Q	A	-1.7287
28	G	A	-1.5227
29	Q	A	-1.6960
30	N	A	-1.4131
31	F	A	0.0000
32	S	A	-0.3125
33	V	A	0.0000
34	S	A	-0.6371
35	C	A	0.0000
36	N	A	-2.1456
37	P	A	-1.6969
38	N	A	-1.1588
39	L	A	0.2061
40	I	A	1.0070
41	D	A	-1.2914
42	Q	A	-1.4589
43	T	A	-1.2968
44	L	A	0.0000
45	S	A	-1.2622
46	V	A	0.0000
47	T	A	-0.1533
48	F	A	0.0000
49	G	A	0.0000
50	L	A	-0.5496
51	Q	A	-1.4072
52	N	A	-1.7036
53	G	A	-0.4624
54	S	A	0.4060
55	I	A	1.9887
56	L	A	1.4507
57	T	A	0.9595
58	T	A	0.0594
59	V	A	-0.5445
60	D	A	-1.8426
61	Y	A	-0.9448
62	P	A	-1.1514
63	L	A	-0.7814
64	T	A	-0.2853
65	T	A	0.1367
66	P	A	0.0206
67	A	A	0.0000
68	S	A	0.2282
69	V	A	1.1097
70	I	A	0.0000
71	A	A	0.0000
72	S	A	0.2743
73	D	A	-0.2517
74	L	A	0.0000
75	I	A	0.1834
76	S	A	-0.4798
77	L	A	-0.3340
78	M	A	0.0000
79	Q	A	-1.0591
80	D	A	-0.9210
81	E	A	-0.6176
82	L	A	-0.9988
83	D	A	-1.5449
84	F	A	-0.7175
85	L	A	-1.3414
86	Q	A	-2.4229
87	A	A	0.0000
88	K	A	-3.1431
89	K	A	-3.7558
90	D	A	-3.6303
91	G	A	-2.8011
92	K	A	-2.1147
93	L	A	-0.8439
94	L	A	0.4227
95	E	A	-1.2079
96	Y	A	-0.3361
97	L	A	1.1345
98	D	A	-0.7976
99	T	A	0.0360
100	L	A	1.1261

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	0.0941	3.0596
4.5	-0.0031	2.8526
5.0	-0.1221	2.7628
5.5	-0.2451	2.7628
6.0	-0.3553	2.7628
6.5	-0.4406	2.7628
7.0	-0.4997	2.7628
7.5	-0.5413	2.7628
8.0	-0.5726	2.7628
8.5	-0.5939	2.7628
9.0	-0.5992	2.7628