Project name: 7f772a3e6dbe317

Chain sequence(s)	A: SELTQDPVVSVALGQTVRITCQGDSLKNYYATWYQQKPGQAPVLLIYGQNNRPSGVPDRFSGSTSGNTASLTITGAQAEDEADYYCCSRDSSGNHAVFGGGTQVTVL
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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f772a3e6dbe317/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -3.404
• Maximal score value: 1.8528
• Average score: -0.7326
• Total score value: -78.3838

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	S	A	-1.8389
2	E	A	-2.3593
3	L	A	0.0000
4	T	A	-1.0448
5	Q	A	0.0000
6	D	A	-1.6917
7	P	A	-0.7203
8	V	A	0.6167
9	V	A	-0.1312
10	S	A	0.4585
11	V	A	0.2383
12	A	A	0.8292
13	L	A	1.1280
14	G	A	-0.3725
15	Q	A	-1.1148
16	T	A	-1.0396
17	V	A	0.0000
18	R	A	-1.9594
19	I	A	0.0000
20	T	A	-1.1139
21	C	A	0.0000
22	Q	A	-2.1480
23	G	A	-2.4734
24	D	A	-3.4040
25	S	A	0.0000
26	L	A	0.0000
27	K	A	-3.1659
28	N	A	-2.5461
29	Y	A	-1.3216
30	Y	A	-0.0530
31	A	A	0.0000
32	T	A	0.2752
33	W	A	0.0000
34	Y	A	0.9140
35	Q	A	-0.1961
36	Q	A	-0.9378
37	K	A	-1.6071
38	P	A	-1.2759
39	G	A	-1.3195
40	Q	A	-1.5534
41	A	A	-0.5498
42	P	A	-0.0040
43	V	A	1.1421
44	L	A	1.0443
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	-0.2272
48	G	A	-0.6040
49	Q	A	-1.4821
50	N	A	-1.6041
51	N	A	-1.8877
52	R	A	-1.6523
53	P	A	-0.5041
54	S	A	-0.6934
55	G	A	-0.8250
56	V	A	-0.7278
57	P	A	-1.2909
58	D	A	-2.1646
59	R	A	-1.3313
60	F	A	0.0000
61	S	A	-1.3266
62	G	A	0.0000
63	S	A	-0.6362
64	T	A	-0.9087
65	S	A	-1.0644
66	G	A	-2.0029
67	N	A	-2.4843
68	T	A	-1.3818
69	A	A	0.0000
70	S	A	-0.8890
71	L	A	0.0000
72	T	A	-0.8832
73	I	A	0.0000
74	T	A	-1.2075
75	G	A	-0.6256
76	A	A	0.0000
77	Q	A	-0.8094
78	A	A	-0.7277
79	E	A	-2.1981
80	D	A	0.0000
81	E	A	-1.6063
82	A	A	0.0000
83	D	A	-1.0715
84	Y	A	0.0000
85	Y	A	0.4668
86	C	A	0.0000
87	C	A	0.0000
88	S	A	0.0000
89	R	A	-2.4090
90	D	A	-2.3879
91	S	A	-2.2236
92	S	A	-1.3792
93	G	A	-1.9395
94	N	A	-2.3311
95	H	A	-2.0871
96	A	A	-1.0089
97	V	A	-0.3132
98	F	A	1.2269
99	G	A	0.0234
100	G	A	-0.7287
101	G	A	-0.4215
102	T	A	0.0000
103	Q	A	-1.2111
104	V	A	0.0000
105	T	A	0.1240
106	V	A	0.4765
107	L	A	1.8528

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	-0.4165	3.3159
4.5	-0.4699	3.265
5.0	-0.5319	3.1949
5.5	-0.5943	3.1201
6.0	-0.6486	3.0569
6.5	-0.6894	3.0157
7.0	-0.7176	2.9953
7.5	-0.7384	2.986
8.0	-0.754	2.9808
8.5	-0.7623	2.9778
9.0	-0.7611	2.9764