Project name: 2083

Chain sequence(s)	A: ANVEEAIALLKQARQLLLERIEDPEPAITPEAMLFAQTSEEDPLAVMEGMLDDLDKAIAYAEKYLASGDVEDLKQARALAHAVKGTAGELGLDDVKNLAQQAEELMQEAL
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ea6e58452c7c7c/tmp/folded.pdb                (00:03:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:26)

• Minimal score value: -3.4085
• Maximal score value: 1.7608
• Average score: -1.3077
• Total score value: -143.8464

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	A	A	-0.8726
2	N	A	-1.6278
3	V	A	0.0000
4	E	A	-2.3526
5	E	A	-2.6265
6	A	A	0.0000
7	I	A	-1.6474
8	A	A	-1.4584
9	L	A	-1.4840
10	L	A	0.0000
11	K	A	-2.4237
12	Q	A	-1.7705
13	A	A	0.0000
14	R	A	-2.1236
15	Q	A	-1.8465
16	L	A	-1.4039
17	L	A	0.0000
18	L	A	-1.7317
19	E	A	-2.8272
20	R	A	-2.3093
21	I	A	-1.9649
22	E	A	-3.1572
23	D	A	-3.1950
24	P	A	-2.3681
25	E	A	-2.3123
26	P	A	-1.3180
27	A	A	0.3276
28	I	A	1.7608
29	T	A	0.5483
30	P	A	-0.1058
31	E	A	-1.2801
32	A	A	-0.0467
33	M	A	0.8629
34	L	A	0.7372
35	F	A	-0.8301
36	A	A	-0.9728
37	Q	A	-1.0911
38	T	A	-0.8033
39	S	A	-1.8703
40	E	A	-3.2837
41	E	A	-3.4085
42	D	A	-3.0275
43	P	A	-1.4705
44	L	A	-0.3492
45	A	A	-1.0595
46	V	A	-1.0862
47	M	A	-0.8535
48	E	A	-2.0452
49	G	A	-1.6727
50	M	A	0.0000
51	L	A	0.0000
52	D	A	-3.1274
53	D	A	-2.3232
54	L	A	0.0000
55	D	A	-2.4783
56	K	A	-2.3062
57	A	A	0.0000
58	I	A	0.0000
59	A	A	-1.4313
60	Y	A	-1.6673
61	A	A	0.0000
62	E	A	-2.4266
63	K	A	-2.3105
64	Y	A	-1.5447
65	L	A	-0.6174
66	A	A	-0.8471
67	S	A	-1.0838
68	G	A	-1.3219
69	D	A	-1.9040
70	V	A	-0.6982
71	E	A	-2.4225
72	D	A	-2.1869
73	L	A	0.0000
74	K	A	-2.0713
75	Q	A	-1.8478
76	A	A	0.0000
77	R	A	-1.7664
78	A	A	-1.2047
79	L	A	-1.2880
80	A	A	0.0000
81	H	A	-1.5299
82	A	A	-0.8070
83	V	A	0.0000
84	K	A	-1.8638
85	G	A	-1.4717
86	T	A	-1.1283
87	A	A	0.0000
88	G	A	-2.4640
89	E	A	-2.4570
90	L	A	0.0000
91	G	A	-1.5189
92	L	A	-1.8467
93	D	A	-3.1495
94	D	A	-2.8152
95	V	A	0.0000
96	K	A	-2.8103
97	N	A	-2.6869
98	L	A	-1.9733
99	A	A	0.0000
100	Q	A	-2.0526
101	Q	A	-1.8829
102	A	A	0.0000
103	E	A	0.0000
104	E	A	-2.2298
105	L	A	-1.9021
106	M	A	0.0000
107	Q	A	-1.9275
108	E	A	-2.0195
109	A	A	-0.6405
110	L	A	0.0476

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	-0.3479	4.1626
4.5	-0.5072	4.0977
5.0	-0.7203	3.9974
5.5	-0.9555	3.8759
6.0	-1.1781	3.7527
6.5	-1.3607	3.6474
7.0	-1.486	3.5759
7.5	-1.5563	3.539
8.0	-1.5898	3.5241
8.5	-1.5991	3.5189
9.0	-1.5855	3.5172