Project name: ae1fa03f68f5819

Chain sequence(s)	A: ERATINCKSSQSVLYSSNNKNYLAWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQYYSTPYTFGQ
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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae1fa03f68f5819/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -3.1681
• Maximal score value: 1.7154
• Average score: -0.6332
• Total score value: -56.9873

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	-2.8270
2	R	A	-2.8830
3	A	A	-1.2119
4	T	A	-0.6203
5	I	A	-0.4053
6	N	A	-2.0389
7	C	A	0.0000
8	K	A	-3.1681
9	S	A	-1.7213
10	S	A	-1.4556
11	Q	A	-1.7020
12	S	A	-0.9407
13	V	A	0.0000
14	L	A	0.1149
15	Y	A	0.1462
16	S	A	-0.6738
17	S	A	-0.8474
18	N	A	-1.4488
19	N	A	-1.7021
20	K	A	-1.0935
21	N	A	-0.2012
22	Y	A	0.4339
23	L	A	0.0000
24	A	A	0.0000
25	W	A	0.0000
26	Y	A	0.0490
27	Q	A	0.0000
28	Q	A	-0.6883
29	K	A	-1.0171
30	P	A	-0.7532
31	G	A	-1.3955
32	Q	A	-2.0959
33	P	A	-1.5604
34	P	A	-1.2626
35	K	A	-1.6942
36	L	A	-0.5068
37	L	A	0.0000
38	I	A	0.0000
39	Y	A	0.2038
40	W	A	0.3103
41	A	A	0.0000
42	S	A	-0.5020
43	T	A	-0.5377
44	R	A	-1.3180
45	E	A	-1.3143
46	S	A	-0.8057
47	G	A	-0.9929
48	V	A	-1.1197
49	P	A	-1.3570
50	D	A	-2.2811
51	R	A	-1.6463
52	F	A	0.0000
53	S	A	-0.9496
54	G	A	-0.4639
55	S	A	-0.8244
56	G	A	-1.3220
57	S	A	-1.1921
58	G	A	-1.0991
59	T	A	-1.9697
60	D	A	-3.0493
61	F	A	0.0000
62	T	A	-1.2619
63	L	A	0.0000
64	T	A	-0.6184
65	I	A	0.0000
66	S	A	-1.7212
67	S	A	-1.7988
68	L	A	-1.4029
69	Q	A	-1.7719
70	A	A	-0.8270
71	E	A	-1.5933
72	D	A	0.0000
73	V	A	1.1546
74	A	A	0.8913
75	V	A	1.1655
76	Y	A	0.0000
77	Y	A	0.3213
78	C	A	0.0000
79	Q	A	0.7384
80	Q	A	0.5089
81	Y	A	1.0304
82	Y	A	0.7644
83	S	A	0.3720
84	T	A	0.2867
85	P	A	0.5765
86	Y	A	1.5758
87	T	A	1.3980
88	F	A	1.7154
89	G	A	-0.2638
90	Q	A	-0.8257

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	-0.4001	4.264
4.5	-0.4425	4.264
5.0	-0.4922	4.264
5.5	-0.5435	4.264
6.0	-0.5875	4.264
6.5	-0.6145	4.264
7.0	-0.6225	4.264
7.5	-0.616	4.264
8.0	-0.5987	4.264
8.5	-0.5721	4.2638
9.0	-0.5364	4.2632