Project name: 24A123

Chain sequence(s)	A: EAQLVESGGGLIQPGGSLRLSCAASGFNVSSHYMGWVRQAPGKGLEWVSLIQSAGNTYYADSVKGRFTLSRDSSKTTVSLQMNNLRVEDTAVYHCARGGYGVVVYWGQGTLVTVSS
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 globular. Max 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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/150bf39c6491dc1/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -2.4693
• Maximal score value: 2.9092
• Average score: -0.3757
• Total score value: -43.5816

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	E	A	-2.2175
2	A	A	-1.5920
3	Q	A	-1.2462
4	L	A	0.0000
5	V	A	0.9240
6	E	A	0.0000
7	S	A	-0.1867
8	G	A	-0.8064
9	G	A	0.1545
10	G	A	0.6775
11	L	A	1.4652
12	I	A	0.2229
13	Q	A	-1.1804
14	P	A	-1.3506
15	G	A	-1.6215
16	G	A	-1.2350
17	S	A	-1.5168
18	L	A	-1.0796
19	R	A	-2.2851
20	L	A	0.0000
21	S	A	-0.5712
22	C	A	0.0000
23	A	A	-0.0921
24	A	A	0.0000
25	S	A	-1.0528
26	G	A	-1.5602
27	F	A	-1.1717
28	N	A	-1.5033
29	V	A	0.0000
30	S	A	-0.8561
31	S	A	-0.7057
32	H	A	-0.5739
33	Y	A	0.6078
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	-0.7558
40	A	A	-1.1402
41	P	A	-1.3371
42	G	A	-1.5138
43	K	A	-2.2719
44	G	A	-1.3037
45	L	A	-0.0863
46	E	A	-0.3758
47	W	A	0.2568
48	V	A	0.0000
49	S	A	0.0000
50	L	A	0.0000
51	I	A	0.0000
52	Q	A	-0.4337
53	S	A	-0.6836
54	A	A	-0.5504
55	G	A	-0.9110
56	N	A	-1.3077
57	T	A	-0.4802
58	Y	A	-0.3186
59	Y	A	-0.6339
60	A	A	-1.1790
61	D	A	-2.3487
62	S	A	-1.6391
63	V	A	0.0000
64	K	A	-2.4693
65	G	A	-1.7243
66	R	A	0.0000
67	F	A	0.0000
68	T	A	-0.8735
69	L	A	0.0000
70	S	A	-0.7858
71	R	A	-1.1413
72	D	A	-1.5974
73	S	A	-1.5464
74	S	A	-1.5295
75	K	A	-2.1303
76	T	A	-1.5588
77	T	A	-1.0145
78	V	A	0.0000
79	S	A	-0.9327
80	L	A	0.0000
81	Q	A	-1.5447
82	M	A	0.0000
83	N	A	-1.8025
84	N	A	-2.2265
85	L	A	0.0000
86	R	A	-1.6860
87	V	A	0.0109
88	E	A	-1.4275
89	D	A	0.0000
90	T	A	0.1159
91	A	A	0.0000
92	V	A	0.8230
93	Y	A	0.0000
94	H	A	0.3051
95	C	A	0.0000
96	A	A	0.0000
97	R	A	0.9211
98	G	A	1.7564
99	G	A	1.4934
100	Y	A	1.7538
101	G	A	1.4063
102	V	A	2.8298
103	V	A	2.9092
104	V	A	2.8563
105	Y	A	1.7343
106	W	A	1.1100
107	G	A	-0.0524
108	Q	A	-0.8409
109	G	A	0.0488
110	T	A	0.5706
111	L	A	1.7116
112	V	A	0.0000
113	T	A	0.7302
114	V	A	0.0000
115	S	A	-0.1813
116	S	A	-0.2361

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.4034	3.0652
4.5	-0.433	3.0652
5.0	-0.4654	3.0652
5.5	-0.4952	3.0652
6.0	-0.5165	3.0652
6.5	-0.5243	3.0652
7.0	-0.5186	3.0652
7.5	-0.5038	3.0652
8.0	-0.4833	3.0651
8.5	-0.4576	3.0649
9.0	-0.4277	3.0642