Project name: 8946d659809740

Chain sequence(s)	A: TLSLSPGERATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSLTFGGGTKVEIK
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8946d659809740/tmp/folded.pdb                 (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -3.4857
• Maximal score value: 1.8167
• Average score: -0.6499
• Total score value: -63.6862

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	T	A	-0.4667
2	L	A	-0.0456
3	S	A	-0.2053
4	L	A	-0.5053
5	S	A	-1.0373
6	P	A	-1.6827
7	G	A	-2.1461
8	E	A	-2.7614
9	R	A	-3.2062
10	A	A	0.0000
11	T	A	-0.6343
12	L	A	0.0000
13	S	A	-0.8886
14	C	A	-1.1889
15	R	A	-2.5841
16	A	A	-1.6533
17	S	A	-1.4154
18	Q	A	-1.8425
19	S	A	-1.4030
20	V	A	0.0000
21	S	A	-0.3379
22	S	A	-0.2676
23	S	A	0.1957
24	Y	A	0.9801
25	L	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	Y	A	0.0729
29	Q	A	0.0000
30	Q	A	-1.2878
31	K	A	-1.6147
32	P	A	-1.0166
33	G	A	-1.3250
34	Q	A	-1.9868
35	A	A	-1.3125
36	P	A	-1.3628
37	R	A	-1.8322
38	L	A	-0.2795
39	L	A	0.0000
40	I	A	0.0000
41	Y	A	0.6710
42	G	A	0.1490
43	A	A	0.0000
44	S	A	-0.5498
45	S	A	-0.6260
46	R	A	-1.4194
47	A	A	-0.6405
48	T	A	-0.4754
49	G	A	-0.8185
50	I	A	-0.9563
51	P	A	-1.2671
52	D	A	-2.4006
53	R	A	-2.0354
54	F	A	0.0000
55	S	A	-0.9158
56	G	A	0.0000
57	S	A	-0.6036
58	G	A	-1.0257
59	S	A	-1.0845
60	G	A	-1.2860
61	T	A	-1.7947
62	D	A	-2.1734
63	F	A	0.0000
64	T	A	-0.7530
65	L	A	0.0000
66	T	A	-0.8023
67	I	A	0.0000
68	S	A	-2.4220
69	R	A	-3.4857
70	L	A	0.0000
71	E	A	-2.7131
72	P	A	-1.4765
73	E	A	-2.2995
74	D	A	0.0000
75	F	A	-0.6053
76	A	A	0.0000
77	V	A	-0.3602
78	Y	A	0.0000
79	Y	A	0.1673
80	C	A	0.0000
81	Q	A	0.0000
82	Q	A	0.8603
83	Y	A	1.2086
84	G	A	0.3331
85	S	A	0.1044
86	S	A	0.6775
87	L	A	1.8167
88	T	A	1.2235
89	F	A	1.5360
90	G	A	0.0064
91	G	A	-0.3229
92	G	A	-0.3351
93	T	A	-0.6300
94	K	A	-1.1424
95	V	A	0.0000
96	E	A	-0.1024
97	I	A	0.9541
98	K	A	-0.8296

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	-0.7491	3.469
4.5	-0.7925	3.469
5.0	-0.8432	3.469
5.5	-0.8943	3.469
6.0	-0.9379	3.469
6.5	-0.9663	3.469
7.0	-0.9769	3.469
7.5	-0.9748	3.469
8.0	-0.9647	3.469
8.5	-0.9477	3.4689
9.0	-0.9246	3.4688