Project name: 85a346e51089440

Chain sequence(s)	A: MAKCSYVFCAVLLIFIVAIGEMEAAGSKLCEKTSKTYSGKCDNKKCDKKCIEWEKAQHGACHKREAGKESCFCYFDCSKSPPGATPAPPGAAPPPAAGGSPSPPADGGSPPPPADGGSPPVDGGSPPPPSTH
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85a346e51089440/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)

• Minimal score value: -3.887
• Maximal score value: 5.8293
• Average score: -0.6182
• Total score value: -81.6024

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	0.7362
2	A	A	0.3017
3	K	A	-0.1926
4	C	A	1.3736
5	S	A	1.5405
6	Y	A	2.3738
7	V	A	2.9107
8	F	A	3.8192
9	C	A	3.6402
10	A	A	3.5990
11	V	A	4.4249
12	L	A	4.7914
13	L	A	5.2868
14	I	A	5.7663
15	F	A	5.8293
16	I	A	5.4801
17	V	A	4.7324
18	A	A	3.4665
19	I	A	3.4489
20	G	A	1.1909
21	E	A	-0.8191
22	M	A	-0.0594
23	E	A	-1.7173
24	A	A	-1.1816
25	A	A	-0.9321
26	G	A	-0.9513
27	S	A	-0.9521
28	K	A	-1.5453
29	L	A	-0.6702
30	C	A	-1.1751
31	E	A	-1.9749
32	K	A	-1.5719
33	T	A	-1.1396
34	S	A	-1.1605
35	K	A	-1.7174
36	T	A	-0.7077
37	Y	A	-1.0615
38	S	A	-1.0069
39	G	A	-1.5618
40	K	A	-2.7936
41	C	A	-2.7281
42	D	A	-2.9248
43	N	A	-3.2345
44	K	A	-3.8193
45	K	A	-3.8056
46	C	A	0.0000
47	D	A	-3.0214
48	K	A	-3.6903
49	K	A	-2.3841
50	C	A	0.0000
51	I	A	-1.7243
52	E	A	-2.1682
53	W	A	-0.6384
54	E	A	-1.4804
55	K	A	-2.1905
56	A	A	0.0000
57	Q	A	-1.9395
58	H	A	-2.2454
59	G	A	0.0000
60	A	A	-1.6621
61	C	A	-2.1111
62	H	A	-2.4225
63	K	A	-3.8870
64	R	A	-3.6286
65	E	A	-3.3044
66	A	A	-2.3805
67	G	A	-2.8875
68	K	A	-3.8613
69	E	A	-3.8366
70	S	A	-2.4991
71	C	A	0.0000
72	F	A	0.0000
73	C	A	0.0000
74	Y	A	-1.2547
75	F	A	0.0000
76	D	A	-1.4556
77	C	A	-1.1391
78	S	A	-1.3137
79	K	A	-1.8061
80	S	A	-1.2242
81	P	A	-0.9579
82	P	A	-1.1586
83	G	A	-0.7492
84	A	A	-0.4368
85	T	A	-0.4665
86	P	A	-0.6140
87	A	A	-0.3178
88	P	A	-0.3691
89	P	A	-0.4020
90	G	A	-0.6377
91	A	A	-0.3706
92	A	A	-0.3124
93	P	A	-0.4466
94	P	A	-0.4532
95	P	A	-0.4604
96	A	A	-0.3703
97	A	A	-0.5698
98	G	A	-0.7676
99	G	A	-0.8835
100	S	A	-0.7579
101	P	A	-0.7540
102	S	A	-0.6507
103	P	A	-0.8364
104	P	A	-1.0425
105	A	A	-1.2700
106	D	A	-2.2650
107	G	A	-1.6895
108	G	A	-1.3957
109	S	A	-1.0749
110	P	A	-0.7833
111	P	A	-0.6789
112	P	A	-0.8725
113	P	A	-1.0370
114	A	A	-1.2450
115	D	A	-2.2493
116	G	A	-1.6724
117	G	A	-1.3416
118	S	A	-0.6793
119	P	A	-0.4288
120	P	A	-0.2069
121	V	A	0.4687
122	D	A	-1.3611
123	G	A	-1.1021
124	G	A	-1.0599
125	S	A	-0.7557
126	P	A	-0.6603
127	P	A	-0.6911
128	P	A	-0.6455
129	P	A	-0.6972
130	S	A	-0.7188
131	T	A	-0.7494
132	H	A	-1.1060

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	0.3661	9.4922
4.5	0.3035	9.4922
5.0	0.2299	9.4922
5.5	0.1662	9.4922
6.0	0.1404	9.4922
6.5	0.1726	9.4922
7.0	0.2559	9.4922
7.5	0.3677	9.4922
8.0	0.4923	9.4922
8.5	0.6245	9.4922
9.0	0.7628	9.4922