Project name: a38a54a5dcab71b

Chain sequence(s)	A: SPGQTARITCSGDALPKKYAYWYQQKSGQAPVLVIYEDSKRPSGIPERFSGSSSGTMATLTISGAQVEDEADYYCYSTDSSGNHRVFGGGTK
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a38a54a5dcab71b/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -2.5713
• Maximal score value: 1.8794
• Average score: -0.8551
• Total score value: -78.6646

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	-0.8708
2	P	A	-1.1848
3	G	A	-1.2535
4	Q	A	-1.9587
5	T	A	-1.4617
6	A	A	-1.3580
7	R	A	-1.9167
8	I	A	-0.8667
9	T	A	-0.3589
10	C	A	0.1745
11	S	A	-0.6478
12	G	A	-0.7662
13	D	A	-2.3694
14	A	A	-1.4706
15	L	A	0.0000
16	P	A	-1.6162
17	K	A	-2.2677
18	K	A	-1.4845
19	Y	A	-0.1470
20	A	A	0.0000
21	Y	A	0.1287
22	W	A	0.0000
23	Y	A	0.6203
24	Q	A	0.0000
25	Q	A	-1.0378
26	K	A	-1.8963
27	S	A	-1.4484
28	G	A	-1.3600
29	Q	A	-1.6445
30	A	A	-0.6605
31	P	A	-0.1616
32	V	A	0.8591
33	L	A	0.8767
34	V	A	0.0000
35	I	A	0.0000
36	Y	A	-0.9674
37	E	A	-1.5330
38	D	A	-1.3186
39	S	A	-1.6310
40	K	A	-2.5713
41	R	A	-2.0832
42	P	A	-0.7443
43	S	A	-0.9331
44	G	A	-0.8080
45	I	A	-0.5717
46	P	A	-1.2395
47	E	A	-2.1986
48	R	A	-1.3875
49	F	A	0.0000
50	S	A	-1.3415
51	G	A	0.0000
52	S	A	-0.6599
53	S	A	-0.4947
54	S	A	-0.5115
55	G	A	-1.0991
56	T	A	-1.1308
57	M	A	-0.2856
58	A	A	0.0000
59	T	A	-0.5440
60	L	A	0.0000
61	T	A	-0.8718
62	I	A	0.0000
63	S	A	-1.4064
64	G	A	-1.1666
65	A	A	-1.3185
66	Q	A	-1.1725
67	V	A	-0.0956
68	E	A	-1.8336
69	D	A	0.0000
70	E	A	-2.4611
71	A	A	-1.8327
72	D	A	-1.3327
73	Y	A	0.0000
74	Y	A	0.6073
75	C	A	0.0000
76	Y	A	0.0000
77	S	A	0.0000
78	T	A	-1.0263
79	D	A	-1.8242
80	S	A	-1.6499
81	S	A	-1.5305
82	G	A	-2.0558
83	N	A	-2.3908
84	H	A	-2.1895
85	R	A	-1.5539
86	V	A	1.1450
87	F	A	1.8794
88	G	A	0.7097
89	G	A	-0.1438
90	G	A	-0.4613
91	T	A	-1.0317
92	K	A	-2.0535

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	-0.8992	3.1835
4.5	-0.9555	3.1861
5.0	-1.0228	3.1935
5.5	-1.0874	3.21
6.0	-1.1344	3.236
6.5	-1.1537	3.2621
7.0	-1.1457	3.2788
7.5	-1.1188	3.2863
8.0	-1.0806	3.289
8.5	-1.0341	3.2899
9.0	-0.9809	3.2901