Project name: d241e6aeadc0be5

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVEEILKKGESSEKILCKVREMIEKILKKVEKDGQDECMIQEVREMLNKMIEEVEKKLKKGESSSVILCDVKEMAKKILDKVEKQSS
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d241e6aeadc0be5/tmp/folded.pdb                (00:07:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:41)

• Minimal score value: -4.2397
• Maximal score value: 0.1539
• Average score: -2.172
• Total score value: -221.5409

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	-1.1085
2	S	A	-1.6080
3	I	A	-2.1110
4	E	A	-3.2853
5	E	A	-3.1518
6	V	A	0.0000
7	K	A	-3.8326
8	K	A	-3.9556
9	M	A	-3.0237
10	L	A	0.0000
11	E	A	-4.2397
12	D	A	-3.8779
13	M	A	0.0000
14	I	A	-2.4748
15	K	A	-3.3987
16	E	A	-2.7889
17	V	A	0.0000
18	E	A	-2.6090
19	E	A	-2.7389
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.3103
23	K	A	-3.2573
24	G	A	-2.5581
25	E	A	-2.5666
26	S	A	-1.8062
27	S	A	-2.0716
28	E	A	-2.5600
29	K	A	-2.4943
30	I	A	0.0000
31	L	A	-1.7947
32	C	A	-1.4691
33	K	A	-2.1432
34	V	A	0.0000
35	R	A	-3.4139
36	E	A	-3.5018
37	M	A	-2.7304
38	I	A	0.0000
39	E	A	-4.1162
40	K	A	-3.2977
41	I	A	0.0000
42	L	A	-2.8125
43	K	A	-3.2776
44	K	A	-3.0208
45	V	A	0.0000
46	E	A	-4.2397
47	K	A	-3.5106
48	D	A	-2.7695
49	G	A	-2.6574
50	Q	A	-2.8546
51	D	A	-3.1079
52	E	A	-3.0176
53	C	A	-1.4921
54	M	A	0.0000
55	I	A	-2.8506
56	Q	A	-3.2614
57	E	A	-2.9905
58	V	A	0.0000
59	R	A	-3.7437
60	E	A	-3.5442
61	M	A	-2.5703
62	L	A	0.0000
63	N	A	-3.4966
64	K	A	-3.1019
65	M	A	0.0000
66	I	A	-2.3263
67	E	A	-3.3208
68	E	A	-3.0057
69	V	A	0.0000
70	E	A	-3.3540
71	K	A	-3.5644
72	K	A	-3.0994
73	L	A	-2.9229
74	K	A	-3.5613
75	K	A	-3.5254
76	G	A	-2.6091
77	E	A	-2.1381
78	S	A	-0.8401
79	S	A	-0.7323
80	S	A	-0.3048
81	V	A	0.1539
82	I	A	0.0000
83	L	A	-0.4643
84	C	A	-0.2692
85	D	A	-1.4301
86	V	A	0.0000
87	K	A	-2.7890
88	E	A	-3.1073
89	M	A	-2.3904
90	A	A	0.0000
91	K	A	-3.7466
92	K	A	-3.0002
93	I	A	0.0000
94	L	A	-2.8748
95	D	A	-3.3656
96	K	A	-3.0255
97	V	A	0.0000
98	E	A	-3.8318
99	K	A	-3.6566
100	Q	A	-3.2364
101	S	A	-2.0285
102	S	A	-1.5586

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	-2.4727	0.7525
4.5	-2.6412	0.6235
5.0	-2.8644	0.4438
5.5	-3.0948	0.2461
6.0	-3.2708	0.0673
6.5	-3.3398	0.0
7.0	-3.29	0.0
7.5	-3.1537	0.0
8.0	-2.9719	0.0
8.5	-2.768	0.0
9.0	-2.5502	0.0