Project name: 236

Chain sequence(s)	A: SVASLLALADQIVAEKDPAKLAALAAQFEAGLKALSTDDFITLVRTWFNQQPVAPPGEAQTITAGAAVLLGIFQKEAANRNLSFYDIMDP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1cfafd2d5b1139f/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -2.7364
• Maximal score value: 1.9221
• Average score: -0.702
• Total score value: -63.1837

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	-0.2437
2	V	A	0.0312
3	A	A	0.1449
4	S	A	-0.0145
5	L	A	0.0000
6	L	A	-0.2042
7	A	A	-0.5085
8	L	A	-0.6100
9	A	A	0.0000
10	D	A	-1.9025
11	Q	A	-1.5518
12	I	A	0.0000
13	V	A	-0.3414
14	A	A	-1.1139
15	E	A	-1.9270
16	K	A	-2.6679
17	D	A	-2.6177
18	P	A	-1.6521
19	A	A	-1.2790
20	K	A	-2.0393
21	L	A	-1.3459
22	A	A	-0.5275
23	A	A	-0.6633
24	L	A	-0.6741
25	A	A	0.0000
26	A	A	-0.8628
27	Q	A	-1.3077
28	F	A	0.0000
29	E	A	-1.6919
30	A	A	-1.3283
31	G	A	-1.1380
32	L	A	0.0000
33	K	A	-2.0725
34	A	A	-0.9963
35	L	A	-0.9534
36	S	A	-1.2188
37	T	A	-1.3919
38	D	A	-2.1732
39	D	A	-1.7048
40	F	A	0.0000
41	I	A	-0.9481
42	T	A	-0.8044
43	L	A	0.0000
44	V	A	0.0000
45	R	A	-0.8734
46	T	A	-0.7562
47	W	A	0.0000
48	F	A	-0.7243
49	N	A	-1.6541
50	Q	A	-1.7260
51	Q	A	-0.6324
52	P	A	-0.1620
53	V	A	0.7563
54	A	A	-0.2676
55	P	A	-0.7554
56	P	A	-1.0350
57	G	A	-1.6349
58	E	A	-2.1964
59	A	A	-1.0510
60	Q	A	-0.6599
61	T	A	0.4584
62	I	A	1.9221
63	T	A	0.8589
64	A	A	0.5080
65	G	A	0.0000
66	A	A	0.0000
67	A	A	1.1036
68	V	A	1.1419
69	L	A	0.0000
70	L	A	0.3791
71	G	A	-0.5042
72	I	A	0.0000
73	F	A	0.0000
74	Q	A	-1.8012
75	K	A	-2.7364
76	E	A	0.0000
77	A	A	0.0000
78	A	A	-1.7822
79	N	A	-2.5535
80	R	A	-1.9162
81	N	A	-1.9214
82	L	A	-0.7479
83	S	A	0.2302
84	F	A	1.4587
85	Y	A	0.8157
86	D	A	-1.1072
87	I	A	0.0000
88	M	A	-0.4632
89	D	A	-1.6338
90	P	A	-1.2205

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.2079	4.2962
4.5	0.1305	4.1191
5.0	0.0405	3.9276
5.5	-0.0525	3.7308
6.0	-0.1362	3.5324
6.5	-0.2002	3.3341
7.0	-0.242	3.3164
7.5	-0.2663	3.3164
8.0	-0.2767	3.3164
8.5	-0.2718	3.3164
9.0	-0.2472	3.3164