Project name: 3a312cd0584a018

Chain sequence(s)	A: RATLSCRASQSVSSGYLAWYQQKPGQAPRLLIYGVSNRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGGSPLFSFGPGTKVDIK
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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a312cd0584a018/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)

• Minimal score value: -2.8002
• Maximal score value: 3.1141
• Average score: -0.6056
• Total score value: -55.7139

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	R	A	-2.5554
2	A	A	-1.1739
3	T	A	-0.5572
4	L	A	0.0000
5	S	A	-0.9245
6	C	A	0.0000
7	R	A	-2.5765
8	A	A	-1.4224
9	S	A	-1.2516
10	Q	A	-1.5486
11	S	A	-1.2945
12	V	A	0.0000
13	S	A	-0.4241
14	S	A	-0.3286
15	G	A	-0.0132
16	Y	A	1.0814
17	L	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	Y	A	0.0585
21	Q	A	0.0000
22	Q	A	-1.3253
23	K	A	-1.6340
24	P	A	-1.0126
25	G	A	-1.3300
26	Q	A	-1.9899
27	A	A	-1.3137
28	P	A	-1.3787
29	R	A	-1.8662
30	L	A	-0.5345
31	L	A	0.0000
32	I	A	0.0000
33	Y	A	0.0714
34	G	A	-0.1984
35	V	A	0.0000
36	S	A	-1.0184
37	N	A	-1.7306
38	R	A	-2.4569
39	A	A	-1.2083
40	T	A	-0.7328
41	G	A	-0.8713
42	I	A	-1.1477
43	P	A	-1.4111
44	D	A	-2.5398
45	R	A	-1.9687
46	F	A	0.0000
47	S	A	-1.1614
48	G	A	0.0000
49	S	A	-0.6666
50	G	A	-1.0544
51	S	A	-1.1030
52	G	A	-1.2233
53	T	A	-1.7363
54	D	A	-2.1812
55	F	A	0.0000
56	T	A	-0.7840
57	L	A	0.0000
58	T	A	-0.7635
59	I	A	0.0000
60	S	A	-2.0802
61	R	A	-2.8002
62	L	A	-1.7288
63	E	A	-1.5638
64	P	A	-1.1472
65	E	A	-1.9952
66	D	A	0.0000
67	F	A	-0.8207
68	A	A	0.0000
69	V	A	-0.7076
70	Y	A	0.0000
71	Y	A	0.2653
72	C	A	0.0000
73	Q	A	0.0000
74	Q	A	0.0000
75	Y	A	1.9364
76	G	A	0.8862
77	G	A	0.3150
78	S	A	0.2919
79	P	A	0.8304
80	L	A	2.3115
81	F	A	3.1141
82	S	A	2.1329
83	F	A	2.3278
84	G	A	0.4599
85	P	A	-0.0102
86	G	A	-0.2124
87	T	A	-1.0015
88	K	A	-1.9557
89	V	A	-1.0733
90	D	A	-1.4639
91	I	A	0.3339
92	K	A	-1.1567

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	-0.5298	6.2693
4.5	-0.575	6.2693
5.0	-0.6251	6.2693
5.5	-0.674	6.2693
6.0	-0.7155	6.2693
6.5	-0.7447	6.2693
7.0	-0.7621	6.2693
7.5	-0.771	6.2693
8.0	-0.7731	6.2692
8.5	-0.7669	6.2689
9.0	-0.751	6.2681