Project name: 67b0c29b92e85d

Chain sequence(s)	A: MEEEKHHHHHLFHHKDKAEEGPVDYEKEIKHHKHLEQIGKLGTVAAGAYALHEKHEAKKDPEHAHKHKIEEEIAAAAAVGAGGFAFHEHHEKKDAKKEEKKKLRGDTTISSKLLF
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                                          (00:03:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/67b0c29b92e85d/tmp/folded.pdb                 (00:03:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)

• Minimal score value: -6.1286
• Maximal score value: 2.8002
• Average score: -1.8285
• Total score value: -210.2782

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	-0.5285
2	E	A	-2.8798
3	E	A	-3.8700
4	E	A	-4.2614
5	K	A	-4.1470
6	H	A	-3.3152
7	H	A	-3.0283
8	H	A	-2.4839
9	H	A	-1.5644
10	H	A	-0.7840
11	L	A	1.2128
12	F	A	1.2335
13	H	A	-1.1073
14	H	A	-2.2729
15	K	A	-3.5338
16	D	A	-4.1107
17	K	A	-3.8583
18	A	A	-3.0132
19	E	A	-3.6100
20	E	A	-2.7659
21	G	A	-1.7294
22	P	A	-0.5966
23	V	A	0.0781
24	D	A	-1.3594
25	Y	A	-0.2449
26	E	A	-1.9279
27	K	A	-2.9788
28	E	A	-2.2786
29	I	A	-1.1905
30	K	A	-3.0028
31	H	A	-3.2213
32	H	A	-3.0836
33	K	A	-3.4177
34	H	A	-2.6301
35	L	A	-1.3469
36	E	A	-2.8527
37	Q	A	-1.8440
38	I	A	0.4021
39	G	A	-0.7220
40	K	A	-0.9928
41	L	A	1.2115
42	G	A	0.3774
43	T	A	0.6721
44	V	A	1.9786
45	A	A	1.3942
46	A	A	1.0384
47	G	A	1.2149
48	A	A	1.0616
49	Y	A	0.9889
50	A	A	0.2481
51	L	A	0.1590
52	H	A	-1.6100
53	E	A	-2.9734
54	K	A	-2.9631
55	H	A	-3.4258
56	E	A	-4.4650
57	A	A	-4.1180
58	K	A	-4.4504
59	K	A	-4.4806
60	D	A	-4.2561
61	P	A	-3.2181
62	E	A	-3.5469
63	H	A	-3.8813
64	A	A	-3.0893
65	H	A	-3.1558
66	K	A	-3.7541
67	H	A	-3.4900
68	K	A	-3.5782
69	I	A	-1.9472
70	E	A	-2.8929
71	E	A	-2.9519
72	E	A	-2.1060
73	I	A	0.3996
74	A	A	-0.2075
75	A	A	0.0476
76	A	A	0.4387
77	A	A	0.6224
78	A	A	1.0248
79	V	A	1.9887
80	G	A	1.0998
81	A	A	1.0543
82	G	A	1.0586
83	G	A	1.1030
84	F	A	1.6173
85	A	A	0.5533
86	F	A	0.5465
87	H	A	-1.2712
88	E	A	-2.7597
89	H	A	-2.8946
90	H	A	-3.8670
91	E	A	-4.7399
92	K	A	-5.3100
93	K	A	-5.4740
94	D	A	-5.3714
95	A	A	-4.5691
96	K	A	-5.6168
97	K	A	-6.1286
98	E	A	-6.0167
99	E	A	-5.5233
100	K	A	-5.0254
101	K	A	-5.4206
102	K	A	-4.5854
103	L	A	-2.3193
104	R	A	-3.4157
105	G	A	-2.5244
106	D	A	-2.4286
107	T	A	-1.4901
108	T	A	-0.6946
109	I	A	0.7759
110	S	A	0.1514
111	S	A	0.4446
112	K	A	0.2685
113	L	A	2.3492
114	L	A	2.8002
115	F	A	2.6688

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	-2.4772	4.626
4.5	-2.6496	4.5825
5.0	-2.8483	4.5508
5.5	-3.0014	4.5716
6.0	-3.05	4.6199
6.5	-2.9802	4.7034
7.0	-2.8185	4.813
7.5	-2.6051	4.9351
8.0	-2.368	5.0617
8.5	-2.1163	5.1894
9.0	-1.8504	5.3163