Project name: ab7a50c496ef5af

Chain sequence(s)	A: CSGSSSDIGNNYVSWYQQLPGTAPKLLIYDNNKRPSGIPDRFYGSKSGASATLGITGLQTGDEADYYCATWDTSLNTEVVFGGGTKLTVL
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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ab7a50c496ef5af/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -2.5676
• Maximal score value: 1.9345
• Average score: -0.4664
• Total score value: -41.9772

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	C	A	0.1859
2	S	A	-0.4234
3	G	A	-0.7122
4	S	A	-0.8561
5	S	A	-1.0476
6	S	A	-0.6508
7	D	A	-0.4210
8	I	A	0.0000
9	G	A	-1.1292
10	N	A	-1.3322
11	N	A	-0.3983
12	Y	A	0.4712
13	V	A	0.0000
14	S	A	0.0531
15	W	A	0.0000
16	Y	A	0.0437
17	Q	A	0.0000
18	Q	A	-1.0076
19	L	A	-0.6744
20	P	A	-0.5153
21	G	A	-0.5522
22	T	A	-0.5404
23	A	A	-0.5189
24	P	A	-0.8950
25	K	A	-1.4161
26	L	A	-0.3263
27	L	A	0.0000
28	I	A	0.0000
29	Y	A	-0.9511
30	D	A	-1.4772
31	N	A	-1.3832
32	N	A	-2.1792
33	K	A	-2.5676
34	R	A	-2.0803
35	P	A	-0.8177
36	S	A	-0.7647
37	G	A	-0.8417
38	I	A	-0.8105
39	P	A	-1.1352
40	D	A	-1.9391
41	R	A	-0.9331
42	F	A	0.0000
43	Y	A	-0.2245
44	G	A	0.0000
45	S	A	-0.9604
46	K	A	-0.9770
47	S	A	-0.8174
48	G	A	-1.0858
49	A	A	-0.9695
50	S	A	-0.6224
51	A	A	0.0000
52	T	A	-0.1571
53	L	A	0.3397
54	G	A	0.4871
55	I	A	0.1570
56	T	A	-0.3333
57	G	A	-0.3967
58	L	A	0.0234
59	Q	A	-1.0454
60	T	A	-0.6969
61	G	A	-1.0339
62	D	A	0.0000
63	E	A	-1.3192
64	A	A	0.0000
65	D	A	-1.1309
66	Y	A	0.0000
67	Y	A	0.0126
68	C	A	0.0000
69	A	A	0.0000
70	T	A	0.0000
71	W	A	0.9626
72	D	A	-0.1759
73	T	A	-0.6543
74	S	A	-0.4536
75	L	A	-0.0479
76	N	A	-1.2272
77	T	A	-0.7932
78	E	A	-0.8207
79	V	A	1.2912
80	V	A	1.6406
81	F	A	1.9345
82	G	A	0.5103
83	G	A	-0.3521
84	G	A	-0.5604
85	T	A	-1.0408
86	K	A	-1.8804
87	L	A	-0.6509
88	T	A	-0.2811
89	V	A	0.4009
90	L	A	1.5155

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	-0.1353	4.3783
4.5	-0.18	4.3494
5.0	-0.2338	4.3071
5.5	-0.2885	4.2574
6.0	-0.3334	4.2077
6.5	-0.3578	4.1651
7.0	-0.358	4.1358
7.5	-0.3405	4.1198
8.0	-0.3121	4.1117
8.5	-0.2751	4.1078
9.0	-0.2297	4.106