Project name: 1fe38db309f90f2

Chain sequence(s)	A: EIVMTQSPATLSVSPGERATLSCRASQSVTSNLAWYQQKPGQAPRLLVYSASTRATGIPDRFSGSGSGTEFTLTISSLQSEDFAVYYCQQYNNGPFTFGRGTKLE
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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1fe38db309f90f2/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:09)

• Minimal score value: -3.2193
• Maximal score value: 1.8765
• Average score: -0.6936
• Total score value: -72.8281

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	-1.5289
2	I	A	0.0000
3	V	A	1.0829
4	M	A	0.0000
5	T	A	-0.5889
6	Q	A	0.0000
7	S	A	-0.7807
8	P	A	-0.4995
9	A	A	-0.5541
10	T	A	-0.6567
11	L	A	-0.4977
12	S	A	-0.8519
13	V	A	-1.3385
14	S	A	-1.6827
15	P	A	-2.0468
16	G	A	-2.2102
17	E	A	-3.2193
18	R	A	-3.0831
19	A	A	0.0000
20	T	A	-0.4888
21	L	A	0.0000
22	S	A	-0.7985
23	C	A	0.0000
24	R	A	-2.1581
25	A	A	0.0000
26	S	A	-0.9167
27	Q	A	-1.4519
28	S	A	-1.2884
29	V	A	0.0000
30	T	A	-0.7502
31	S	A	-0.6533
32	N	A	-0.6277
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	-0.0529
37	Q	A	-0.8525
38	Q	A	-1.3518
39	K	A	-1.7107
40	P	A	-1.1526
41	G	A	-1.4086
42	Q	A	-2.0589
43	A	A	-1.3470
44	P	A	-1.3942
45	R	A	-1.7174
46	L	A	-0.3592
47	L	A	0.0000
48	V	A	0.0000
49	Y	A	0.3177
50	S	A	-0.2323
51	A	A	0.0000
52	S	A	-0.5021
53	T	A	-0.3813
54	R	A	-0.9768
55	A	A	0.0000
56	T	A	-0.3729
57	G	A	-0.7425
58	I	A	-0.8349
59	P	A	-1.1914
60	D	A	-2.1545
61	R	A	-1.5865
62	F	A	0.0000
63	S	A	-0.7792
64	G	A	0.0000
65	S	A	-0.6292
66	G	A	-1.1410
67	S	A	-1.1804
68	G	A	-1.2385
69	T	A	-1.7922
70	E	A	-2.4569
71	F	A	0.0000
72	T	A	-0.7865
73	L	A	0.0000
74	T	A	-0.5817
75	I	A	0.0000
76	S	A	-1.8189
77	S	A	-2.1336
78	L	A	0.0000
79	Q	A	-1.8744
80	S	A	-1.3898
81	E	A	-1.4377
82	D	A	0.0000
83	F	A	-0.8956
84	A	A	0.0000
85	V	A	-0.5934
86	Y	A	0.0000
87	Y	A	-0.0408
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	Y	A	0.4284
92	N	A	-0.7561
93	N	A	-1.5052
94	G	A	-0.8510
95	P	A	-0.0577
96	F	A	1.7497
97	T	A	1.3142
98	F	A	1.8765
99	G	A	0.0000
100	R	A	-1.3329
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-1.3895
104	L	A	0.0000
105	E	A	-1.8817

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	-0.5357	5.384
4.5	-0.5802	5.3549
5.0	-0.638	5.3062
5.5	-0.7	5.2448
6.0	-0.7562	5.1808
6.5	-0.7981	5.124
7.0	-0.821	5.084
7.5	-0.8283	5.0632
8.0	-0.8267	5.0549
8.5	-0.8198	5.0519
9.0	-0.809	5.0505