Project name: 2dcb9611973e3fb

Chain sequence(s)	A: ELTQSPATLSLSPGERATLSCRASQSVGSHLAWYQQKPGQAPRLLMYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFALYHCQHRKNWPPDGTFGQGTKVETK
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/2dcb9611973e3fb/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -3.3908
• Maximal score value: 0.4588
• Average score: -0.9552
• Total score value: -102.2059

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	E	A	-2.3705
2	L	A	0.0000
3	T	A	-1.3244
4	Q	A	0.0000
5	S	A	-0.6109
6	P	A	-0.2461
7	A	A	-0.3847
8	T	A	-0.3361
9	L	A	-0.3838
10	S	A	-0.9455
11	L	A	-1.2727
12	S	A	-1.5720
13	P	A	-1.8110
14	G	A	-1.7889
15	E	A	-2.3296
16	R	A	-2.6514
17	A	A	0.0000
18	T	A	-0.5183
19	L	A	0.0000
20	S	A	-0.8683
21	C	A	0.0000
22	R	A	-2.7448
23	A	A	-2.2841
24	S	A	-1.9694
25	Q	A	-2.1140
26	S	A	-1.6702
27	V	A	0.0000
28	G	A	-1.6395
29	S	A	-1.8176
30	H	A	-2.5058
31	L	A	0.0000
32	A	A	0.0000
33	W	A	0.0000
34	Y	A	0.0000
35	Q	A	0.0000
36	Q	A	-1.2279
37	K	A	-1.4807
38	P	A	-1.0989
39	G	A	-1.3649
40	Q	A	-1.9166
41	A	A	-1.1645
42	P	A	-1.1287
43	R	A	-1.2503
44	L	A	-0.2222
45	L	A	0.0000
46	M	A	0.0000
47	Y	A	-0.6469
48	D	A	-1.8649
49	A	A	0.0000
50	S	A	-1.1748
51	N	A	-1.2699
52	R	A	-1.1855
53	A	A	0.0000
54	T	A	-0.4609
55	G	A	-0.4973
56	I	A	-0.3851
57	P	A	-0.3394
58	A	A	-0.3229
59	R	A	-0.6656
60	F	A	0.0000
61	S	A	-0.5906
62	G	A	-0.6978
63	S	A	-0.9473
64	G	A	-1.5054
65	S	A	-1.4922
66	G	A	-1.4189
67	T	A	-1.9757
68	D	A	-2.7611
69	F	A	0.0000
70	T	A	-0.8644
71	L	A	0.0000
72	T	A	-0.5834
73	I	A	0.0000
74	S	A	-1.3687
75	S	A	-1.6613
76	L	A	0.0000
77	E	A	-2.0767
78	P	A	-1.5610
79	E	A	-1.9568
80	D	A	0.0000
81	F	A	-0.7937
82	A	A	0.0000
83	L	A	-0.3765
84	Y	A	0.0000
85	H	A	-0.2531
86	C	A	0.0000
87	Q	A	-0.6866
88	H	A	0.0000
89	R	A	-3.2856
90	K	A	-3.3908
91	N	A	-2.6302
92	W	A	-0.8260
93	P	A	-1.1359
94	P	A	-1.1019
95	D	A	-2.0718
96	G	A	-1.7896
97	T	A	-0.8184
98	F	A	0.4588
99	G	A	0.0000
100	Q	A	-1.1104
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-0.9504
104	V	A	0.0000
105	E	A	-1.0296
106	T	A	-1.2886
107	K	A	-1.8368

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	-0.6769	3.2989
4.5	-0.7301	3.2262
5.0	-0.7924	3.1543
5.5	-0.852	3.0807
6.0	-0.8974	3.0166
6.5	-0.9208	2.9687
7.0	-0.9252	2.9346
7.5	-0.9187	2.9082
8.0	-0.9069	2.8862
8.5	-0.8904	2.8702
9.0	-0.8672	2.8667