Project name: c86_AMELC

Chain sequence(s)	A: MPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c5375bd1459033/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -4.5265
• Maximal score value: 2.6368
• Average score: -0.4904
• Total score value: -46.5902

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	1.3513
2	P	A	0.9787
3	V	A	1.5414
4	P	A	0.0572
5	G	A	-0.9494
6	H	A	-1.4496
7	H	A	-1.4497
8	S	A	-0.5823
9	M	A	0.4243
10	T	A	-0.0654
11	P	A	-0.5464
12	T	A	-1.0407
13	Q	A	-2.2415
14	H	A	-2.4886
15	H	A	-2.6474
16	Q	A	-2.2882
17	P	A	-1.2947
18	N	A	-0.9888
19	I	A	0.9184
20	P	A	0.1717
21	P	A	-0.3010
22	S	A	-0.5623
23	A	A	-1.0979
24	Q	A	-1.6421
25	Q	A	-1.6409
26	P	A	-0.6833
27	F	A	0.3981
28	Q	A	-0.8634
29	Q	A	-1.0241
30	P	A	-0.3076
31	F	A	0.4568
32	Q	A	-0.9437
33	P	A	-0.5699
34	Q	A	-0.7801
35	A	A	0.1036
36	I	A	1.2523
37	P	A	0.0848
38	P	A	-0.6367
39	Q	A	-1.6329
40	S	A	-1.7743
41	H	A	-1.9874
42	Q	A	-1.9126
43	P	A	-0.9878
44	M	A	-0.3886
45	Q	A	-1.3878
46	P	A	-1.2803
47	Q	A	-1.4184
48	S	A	-0.8706
49	P	A	-0.2383
50	L	A	0.7923
51	H	A	-0.3397
52	P	A	-0.2061
53	M	A	0.4653
54	Q	A	-0.6046
55	P	A	0.1300
56	L	A	1.0557
57	A	A	0.1254
58	P	A	-0.5585
59	Q	A	-1.0448
60	P	A	-0.6550
61	P	A	-0.0567
62	L	A	1.2304
63	P	A	0.9189
64	P	A	1.2006
65	L	A	2.6368
66	F	A	2.6208
67	S	A	1.2604
68	M	A	1.2760
69	Q	A	-0.2320
70	P	A	0.0702
71	L	A	1.4036
72	S	A	0.9160
73	P	A	1.3684
74	I	A	2.4826
75	L	A	2.0425
76	P	A	0.4794
77	E	A	-0.2910
78	L	A	0.8261
79	P	A	0.2248
80	L	A	0.8591
81	E	A	-0.5734
82	A	A	0.0688
83	W	A	0.8286
84	P	A	-0.2223
85	A	A	-0.5299
86	T	A	-1.4890
87	D	A	-3.3067
88	K	A	-3.8351
89	T	A	-3.4815
90	K	A	-4.2410
91	R	A	-4.5265
92	E	A	-4.1686
93	E	A	-3.2317
94	V	A	-1.0651
95	D	A	-1.9876

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	1.291	5.5358
4.5	1.2427	5.5358
5.0	1.184	5.5358
5.5	1.1323	5.5358
6.0	1.1056	5.5358
6.5	1.1075	5.5358
7.0	1.1241	5.5358
7.5	1.1427	5.5358
8.0	1.1614	5.5358
8.5	1.1822	5.5358
9.0	1.2054	5.5358