Project name: n92_AMELN

Chain sequence(s)	A: MPLPPHPGSPGYINLSYEVLTPLKWYQSMIRQPYPSYGYEPMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHH
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/50013fc5d8d64b2/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)

• Minimal score value: -1.8199
• Maximal score value: 2.1687
• Average score: 0.1378
• Total score value: 12.6736

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	M	A	1.2921
2	P	A	0.9135
3	L	A	1.3748
4	P	A	0.2479
5	P	A	-0.5811
6	H	A	-1.1553
7	P	A	-0.8280
8	G	A	-0.6665
9	S	A	-0.5915
10	P	A	-0.4485
11	G	A	-0.3126
12	Y	A	0.2374
13	I	A	0.7770
14	N	A	-0.1051
15	L	A	1.0195
16	S	A	1.1484
17	Y	A	1.3211
18	E	A	-0.1146
19	V	A	1.1449
20	L	A	1.4433
21	T	A	0.5912
22	P	A	0.6711
23	L	A	1.1586
24	K	A	-0.1183
25	W	A	1.2766
26	Y	A	1.7363
27	Q	A	-0.0354
28	S	A	0.1548
29	M	A	1.5998
30	I	A	1.5660
31	R	A	-1.0613
32	Q	A	-1.0238
33	P	A	-0.1637
34	Y	A	1.0482
35	P	A	0.3499
36	S	A	0.5494
37	Y	A	1.2394
38	G	A	0.1115
39	Y	A	0.6491
40	E	A	-0.9538
41	P	A	-0.3052
42	M	A	0.9860
43	G	A	0.2899
44	G	A	0.0117
45	W	A	0.9725
46	L	A	1.4342
47	H	A	0.0979
48	H	A	-0.3094
49	Q	A	0.1519
50	I	A	1.5790
51	I	A	2.1475
52	P	A	0.6865
53	V	A	0.8877
54	L	A	1.4646
55	S	A	0.0066
56	Q	A	-1.2115
57	Q	A	-1.6905
58	H	A	-1.8199
59	P	A	-1.7325
60	P	A	-1.2547
61	S	A	-0.8561
62	H	A	-0.9083
63	T	A	-0.4219
64	L	A	0.2029
65	Q	A	-1.4147
66	P	A	-1.3137
67	H	A	-1.6901
68	H	A	-1.5198
69	H	A	-0.6517
70	L	A	1.2549
71	P	A	1.4360
72	V	A	2.1687
73	V	A	2.1045
74	P	A	0.4970
75	A	A	0.2472
76	Q	A	-0.6193
77	Q	A	-1.2150
78	P	A	-0.3228
79	V	A	0.7915
80	A	A	0.0100
81	P	A	-0.7256
82	Q	A	-1.5828
83	Q	A	-1.5732
84	P	A	-0.3953
85	M	A	1.1451
86	M	A	1.6579
87	P	A	0.9153
88	V	A	1.3641
89	P	A	-0.0477
90	G	A	-0.9311
91	H	A	-1.3395
92	H	A	-1.4475

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	1.166	3.9481
4.5	1.1544	3.9481
5.0	1.1461	3.9481
5.5	1.1593	3.9481
6.0	1.2076	3.9481
6.5	1.279	3.9481
7.0	1.3448	3.9553
7.5	1.3913	4.1436
8.0	1.4235	4.3857
8.5	1.4489	4.629
9.0	1.4708	4.8692