Project name: fea5410519c8cd1

Chain sequence(s)	A: EIVLTQSPGTLSLSPGEGATLSCRASQIVSNGYLAWYQQVPGQAPRLLIYAASFRATGIPDRFSGSGSGTEFTLTISRLEPEDFAVYYCQQYGNSEITFGQGTRLE
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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fea5410519c8cd1/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -3.1215
• Maximal score value: 1.7315
• Average score: -0.538
• Total score value: -57.0248

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	-1.6053
2	I	A	0.0867
3	V	A	1.0422
4	L	A	0.0000
5	T	A	-0.6853
6	Q	A	0.0000
7	S	A	-0.8652
8	P	A	-0.4668
9	G	A	-0.8550
10	T	A	-0.7536
11	L	A	-0.4875
12	S	A	-0.6996
13	L	A	-0.6696
14	S	A	-1.2727
15	P	A	-1.8831
16	G	A	-1.9837
17	E	A	-2.3668
18	G	A	-1.9795
19	A	A	0.0000
20	T	A	-0.2260
21	L	A	0.0000
22	S	A	-1.0323
23	C	A	0.0000
24	R	A	-2.3468
25	A	A	0.0000
26	S	A	-0.6328
27	Q	A	-0.6872
28	I	A	0.7034
29	V	A	0.0000
30	S	A	-0.4152
31	N	A	-1.0846
32	G	A	-0.1411
33	Y	A	0.3141
34	L	A	0.0000
35	A	A	0.0000
36	W	A	0.0000
37	Y	A	0.0746
38	Q	A	0.0000
39	Q	A	-0.7468
40	V	A	-0.8106
41	P	A	-0.7370
42	G	A	-1.1471
43	Q	A	-1.6918
44	A	A	-1.0607
45	P	A	-1.0584
46	R	A	-1.2527
47	L	A	-0.0511
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	1.1229
51	A	A	0.4018
52	A	A	0.0000
53	S	A	0.3585
54	F	A	1.6244
55	R	A	-0.0379
56	A	A	0.1308
57	T	A	-0.1193
58	G	A	-0.6954
59	I	A	-0.8112
60	P	A	-1.2048
61	D	A	-2.3446
62	R	A	-1.9437
63	F	A	0.0000
64	S	A	-0.4171
65	G	A	0.0000
66	S	A	-0.5028
67	G	A	-1.4898
68	S	A	-1.2007
69	G	A	-0.6905
70	T	A	-1.4498
71	E	A	-2.7143
72	F	A	0.0000
73	T	A	-0.9222
74	L	A	0.0000
75	T	A	-0.5295
76	I	A	0.0000
77	S	A	-2.0175
78	R	A	-3.1215
79	L	A	0.0000
80	E	A	-2.4316
81	P	A	-1.8055
82	E	A	-2.0980
83	D	A	0.0000
84	F	A	-1.0372
85	A	A	0.0000
86	V	A	-0.3116
87	Y	A	0.0000
88	Y	A	0.1532
89	C	A	0.0000
90	Q	A	1.2540
91	Q	A	0.0000
92	Y	A	0.7998
93	G	A	-0.4298
94	N	A	-1.2968
95	S	A	-1.2560
96	E	A	-1.2523
97	I	A	1.3686
98	T	A	1.2353
99	F	A	1.7315
100	G	A	0.0000
101	Q	A	-0.7784
102	G	A	0.0000
103	T	A	0.0000
104	R	A	-1.0203
105	L	A	0.0000
106	E	A	-1.8006

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	-0.086	3.7017
4.5	-0.1492	3.6623
5.0	-0.2301	3.6167
5.5	-0.3168	3.5723
6.0	-0.3975	3.536
6.5	-0.461	3.5135
7.0	-0.5023	3.5032
7.5	-0.5266	3.4993
8.0	-0.5415	3.498
8.5	-0.551	3.4976
9.0	-0.5564	3.4973