Project name: 3ae5a7fad03c6ba

Chain sequence(s)	A: SDIDEVEKLLQEMIEEVKCILEKGEKPEKILEKVEEMIKKILDKVKCSGQSPKMIEKVEKKLNEMIETVKCKLEKGEKPEEILEEVKKMAQEILDEVKCESESEKGSG
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ae5a7fad03c6ba/tmp/folded.pdb                (00:07:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:55)

• Minimal score value: -3.9456
• Maximal score value: 0.0
• Average score: -2.2934
• Total score value: -247.6908

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	-1.6160
2	D	A	-2.3958
3	I	A	-2.5149
4	D	A	-3.5696
5	E	A	-3.4511
6	V	A	0.0000
7	E	A	-3.7809
8	K	A	-3.8470
9	L	A	-2.8130
10	L	A	0.0000
11	Q	A	-3.4104
12	E	A	-3.5464
13	M	A	0.0000
14	I	A	-2.5496
15	E	A	-3.0248
16	E	A	-2.4548
17	V	A	0.0000
18	K	A	-2.7959
19	C	A	-2.0552
20	I	A	0.0000
21	L	A	-3.0637
22	E	A	-3.3928
23	K	A	-3.4386
24	G	A	-2.9385
25	E	A	-3.5668
26	K	A	-3.4228
27	P	A	-3.0798
28	E	A	-3.4058
29	K	A	-3.2926
30	I	A	0.0000
31	L	A	-2.6588
32	E	A	-3.2978
33	K	A	-2.7362
34	V	A	0.0000
35	E	A	-2.9234
36	E	A	-3.0748
37	M	A	0.0000
38	I	A	0.0000
39	K	A	-3.5023
40	K	A	-3.0222
41	I	A	0.0000
42	L	A	-2.4216
43	D	A	-3.1202
44	K	A	-2.3618
45	V	A	0.0000
46	K	A	-2.5648
47	C	A	-0.9762
48	S	A	-1.1953
49	G	A	-0.9452
50	Q	A	-1.3896
51	S	A	-1.7490
52	P	A	-2.0480
53	K	A	-2.7698
54	M	A	0.0000
55	I	A	-2.8062
56	E	A	-3.7996
57	K	A	-3.4530
58	V	A	0.0000
59	E	A	-3.7738
60	K	A	-3.6893
61	K	A	-3.2558
62	L	A	0.0000
63	N	A	-3.2724
64	E	A	-3.4703
65	M	A	0.0000
66	I	A	-2.1003
67	E	A	-2.7014
68	T	A	-1.8778
69	V	A	0.0000
70	K	A	-2.3146
71	C	A	-1.7248
72	K	A	-2.4569
73	L	A	-2.8211
74	E	A	-3.0083
75	K	A	-3.2776
76	G	A	-2.7084
77	E	A	-3.1063
78	K	A	-3.4611
79	P	A	-3.1647
80	E	A	-3.8421
81	E	A	-3.4657
82	I	A	0.0000
83	L	A	-3.0421
84	E	A	-3.9456
85	E	A	-3.0516
86	V	A	0.0000
87	K	A	-3.5334
88	K	A	-3.5983
89	M	A	-2.8035
90	A	A	0.0000
91	Q	A	-3.2836
92	E	A	-3.2262
93	I	A	0.0000
94	L	A	0.0000
95	D	A	-2.6077
96	E	A	-2.4236
97	V	A	0.0000
98	K	A	-2.7798
99	C	A	-1.9685
100	E	A	-3.1776
101	S	A	-3.1082
102	E	A	-3.7085
103	S	A	-3.2039
104	E	A	-3.7803
105	K	A	-3.7761
106	G	A	-2.4460
107	S	A	-1.4941
108	G	A	-0.9969

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	-2.0392	0.0
4.5	-2.2355	0.0
5.0	-2.5024	0.0
5.5	-2.7827	0.0
6.0	-3.0069	0.0
6.5	-3.1187	0.0
7.0	-3.1008	0.0
7.5	-2.9831	0.0
8.0	-2.8113	0.0
8.5	-2.6143	0.1024
9.0	-2.4036	0.4701