Project name: protein-20260624

Chain sequence(s)	A: MEFGLSWVFLVALFRGVQCNFRAPPVIPNVPFLWAWNAPSEFCLGKFDEPLDMSLFSFIGSPRINATGQGVTIFYVDRLGYYPYIDSITGVTVNGGIPQKISLQDHLDKAKKDITFYMPVDNLGMAVIDWEEWRPTWARNWKPK
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1f6aa08942bd00c/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -2.6567
• Maximal score value: 4.5447
• Average score: 0.1999
• Total score value: 28.7856

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	0.8157
2	E	A	-0.0190
3	F	A	1.9785
4	G	A	1.8465
5	L	A	2.9967
6	S	A	2.6288
7	W	A	3.6522
8	V	A	4.4118
9	F	A	4.5447
10	L	A	3.7683
11	V	A	2.7989
12	A	A	2.4591
13	L	A	2.9144
14	F	A	2.3929
15	R	A	-0.2665
16	G	A	0.3124
17	V	A	1.3143
18	Q	A	-0.1852
19	C	A	0.0583
20	N	A	-0.7142
21	F	A	0.4600
22	R	A	-1.2838
23	A	A	-0.5585
24	P	A	-0.4066
25	P	A	0.5462
26	V	A	2.1527
27	I	A	1.3825
28	P	A	-0.1568
29	N	A	-0.6464
30	V	A	0.8451
31	P	A	0.9363
32	F	A	2.3326
33	L	A	2.1412
34	W	A	1.7837
35	A	A	1.0159
36	W	A	0.8740
37	N	A	-0.1643
38	A	A	-0.2320
39	P	A	-0.3294
40	S	A	0.4113
41	E	A	0.1077
42	F	A	1.8226
43	C	A	1.0030
44	L	A	0.2055
45	G	A	-1.1116
46	K	A	-1.6386
47	F	A	-0.2238
48	D	A	-1.8966
49	E	A	-2.4436
50	P	A	-1.2209
51	L	A	-0.8774
52	D	A	-1.4810
53	M	A	0.1453
54	S	A	0.3726
55	L	A	1.6327
56	F	A	1.3923
57	S	A	1.2715
58	F	A	0.0000
59	I	A	1.0930
60	G	A	0.0000
61	S	A	-0.5268
62	P	A	-0.4258
63	R	A	-0.8604
64	I	A	0.5762
65	N	A	-0.5356
66	A	A	-0.3180
67	T	A	0.2662
68	G	A	-0.1563
69	Q	A	0.0047
70	G	A	0.1818
71	V	A	0.0000
72	T	A	0.0000
73	I	A	1.1273
74	F	A	0.0000
75	Y	A	0.4711
76	V	A	-0.3812
77	D	A	-1.3628
78	R	A	-0.0969
79	L	A	0.0000
80	G	A	0.0000
81	Y	A	-0.1043
82	Y	A	0.0000
83	P	A	0.0000
84	Y	A	0.8524
85	I	A	1.7542
86	D	A	0.9854
87	S	A	0.4312
88	I	A	2.0372
89	T	A	1.2109
90	G	A	1.0602
91	V	A	1.8699
92	T	A	1.2577
93	V	A	0.8977
94	N	A	0.1729
95	G	A	-0.0827
96	G	A	0.0000
97	I	A	0.5147
98	P	A	-0.3214
99	Q	A	-1.3946
100	K	A	-1.6799
101	I	A	-0.6435
102	S	A	-0.5893
103	L	A	0.1539
104	Q	A	-1.4007
105	D	A	-2.2222
106	H	A	-0.9586
107	L	A	-1.1619
108	D	A	-2.6034
109	K	A	-2.2163
110	A	A	0.0000
111	K	A	-2.5832
112	K	A	-2.1969
113	D	A	-0.9798
114	I	A	0.0086
115	T	A	0.1176
116	F	A	1.3684
117	Y	A	0.0000
118	M	A	0.5410
119	P	A	0.5784
120	V	A	0.7934
121	D	A	-1.2755
122	N	A	-0.9641
123	L	A	0.9796
124	G	A	0.3960
125	M	A	0.7728
126	A	A	1.2931
127	V	A	1.9411
128	I	A	2.1793
129	D	A	0.2765
130	W	A	-0.2937
131	E	A	-1.7069
132	E	A	-1.3335
133	W	A	-0.9525
134	R	A	-1.3734
135	P	A	-0.5447
136	T	A	-0.3533
137	W	A	0.5079
138	A	A	-0.2312
139	R	A	-1.8669
140	N	A	-1.5617
141	W	A	-0.8821
142	K	A	-2.2558
143	P	A	-1.7042
144	K	A	-2.6567

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	1.3858	7.893
4.5	1.3091	7.893
5.0	1.2221	7.893
5.5	1.1403	7.893
6.0	1.0782	7.893
6.5	1.0438	7.893
7.0	1.0333	7.893
7.5	1.0375	7.893
8.0	1.0512	7.893
8.5	1.0751	7.893
9.0	1.1122	7.893