Project name: AB13-PrD

Chain sequence(s)	A: SGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGP
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.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/260340671317517/tmp/folded.pdb                (00:00:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:31)

• Minimal score value: -2.393
• Maximal score value: 1.953
• Average score: -0.3145
• Total score value: -32.084

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	-0.5397
2	G	A	-0.9221
3	S	A	-1.0466
4	G	A	-1.5500
5	N	A	-2.1199
6	P	A	-1.9175
7	N	A	-2.3930
8	P	A	-1.6818
9	Q	A	-1.6736
10	G	A	-0.9428
11	W	A	0.3292
12	P	A	-0.0146
13	G	A	-0.0452
14	A	A	-0.0435
15	W	A	0.3608
16	G	A	-0.8459
17	N	A	-1.8650
18	Q	A	-1.9181
19	P	A	-1.3411
20	A	A	-0.8331
21	G	A	-0.8107
22	A	A	-0.3737
23	G	A	-0.4064
24	G	A	-0.2255
25	Y	A	0.7157
26	P	A	-0.0434
27	G	A	-0.1558
28	A	A	0.1971
29	S	A	0.2787
30	Y	A	1.0805
31	P	A	0.3066
32	G	A	0.1056
33	A	A	0.5725
34	Y	A	0.8662
35	P	A	-0.2263
36	G	A	-0.8132
37	Q	A	-1.3762
38	A	A	-0.8068
39	P	A	-0.8474
40	P	A	-0.5700
41	G	A	-0.2762
42	A	A	0.2177
43	Y	A	0.7320
44	P	A	-0.1905
45	G	A	-0.8030
46	Q	A	-1.3635
47	A	A	-0.9410
48	P	A	-0.8526
49	P	A	-0.5792
50	G	A	-0.2782
51	A	A	0.2361
52	Y	A	0.9451
53	P	A	0.1050
54	G	A	-0.3267
55	A	A	-0.2004
56	P	A	-0.4231
57	G	A	-0.2631
58	A	A	0.1885
59	Y	A	0.9374
60	P	A	0.0878
61	G	A	-0.2479
62	A	A	-0.1981
63	P	A	0.0304
64	A	A	0.2108
65	P	A	0.1487
66	G	A	0.5670
67	V	A	1.9530
68	Y	A	1.7143
69	P	A	0.4505
70	G	A	-0.2209
71	P	A	-0.6128
72	P	A	-0.8630
73	S	A	-0.8047
74	G	A	-0.9023
75	P	A	-0.5915
76	G	A	-0.3999
77	A	A	0.1100
78	Y	A	0.9637
79	P	A	-0.1642
80	S	A	-0.4932
81	S	A	-0.7560
82	G	A	-1.3543
83	Q	A	-1.7546
84	P	A	-1.0899
85	S	A	-0.7953
86	A	A	-0.3304
87	T	A	-0.2006
88	G	A	-0.1012
89	A	A	0.4059
90	Y	A	1.0752
91	P	A	0.2838
92	A	A	0.0995
93	T	A	-0.0617
94	G	A	-0.3512
95	P	A	0.0360
96	Y	A	0.8309
97	G	A	-0.0273
98	A	A	-0.0488
99	P	A	-0.4604
100	A	A	-0.4022
101	G	A	-0.6332
102	P	A	-0.5142

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	1.5321	4.3639
4.5	1.5321	4.3639
5.0	1.5321	4.3639
5.5	1.5321	4.3639
6.0	1.5321	4.3639
6.5	1.5321	4.3639
7.0	1.5321	4.3639
7.5	1.532	4.3639
8.0	1.5319	4.3639
8.5	1.5314	4.3639
9.0	1.53	4.3639