Project name: 676b41514f641ff

Chain sequence(s)	A: SSLSASAGDRVTITCRASQSISNYLNWYQQLPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTINSLQPDDFATYYCLQRYSNPQTFGQGTKVEFK
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/676b41514f641ff/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -2.6148
• Maximal score value: 0.6323
• Average score: -0.7444
• Total score value: -73.7001

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	-0.8710
2	S	A	-1.0784
3	L	A	-0.5964
4	S	A	-0.9577
5	A	A	0.0000
6	S	A	-1.0622
7	A	A	-1.0975
8	G	A	-1.6216
9	D	A	-2.1990
10	R	A	-2.6148
11	V	A	0.0000
12	T	A	-0.6159
13	I	A	0.0000
14	T	A	-0.7004
15	C	A	-1.3290
16	R	A	-2.5376
17	A	A	-1.7428
18	S	A	-1.3988
19	Q	A	-1.7247
20	S	A	-1.1869
21	I	A	0.0000
22	S	A	-0.6124
23	N	A	-0.5541
24	Y	A	0.3002
25	L	A	0.0000
26	N	A	0.0000
27	W	A	0.0000
28	Y	A	0.1135
29	Q	A	0.0000
30	Q	A	-1.1840
31	L	A	-1.3339
32	P	A	-0.9707
33	G	A	-1.4215
34	K	A	-2.1937
35	A	A	-1.2854
36	P	A	-1.1230
37	K	A	-1.3379
38	L	A	-0.1513
39	L	A	0.0000
40	I	A	0.0000
41	Y	A	0.6323
42	A	A	0.0799
43	A	A	0.0000
44	S	A	-0.1617
45	S	A	0.1483
46	L	A	0.2535
47	Q	A	-0.2868
48	S	A	-0.4570
49	G	A	-0.5622
50	V	A	-0.3700
51	P	A	-0.4387
52	S	A	-0.5245
53	R	A	-0.9399
54	F	A	0.0000
55	S	A	-0.3223
56	G	A	0.0000
57	S	A	-0.7322
58	G	A	-1.0765
59	S	A	-1.0623
60	G	A	-1.1754
61	T	A	-1.7970
62	D	A	-2.1479
63	F	A	0.0000
64	T	A	-0.7167
65	L	A	0.0000
66	T	A	-0.6800
67	I	A	0.0000
68	N	A	-1.7216
69	S	A	-1.7109
70	L	A	0.0000
71	Q	A	-1.6491
72	P	A	-1.3262
73	D	A	-2.0194
74	D	A	0.0000
75	F	A	-0.8869
76	A	A	0.0000
77	T	A	0.0000
78	Y	A	0.0000
79	Y	A	-0.0605
80	C	A	0.0041
81	L	A	0.0000
82	Q	A	-0.9570
83	R	A	-1.5735
84	Y	A	-0.5323
85	S	A	-1.1095
86	N	A	-2.0393
87	P	A	-1.6144
88	Q	A	-1.6768
89	T	A	-0.5491
90	F	A	0.6063
91	G	A	-0.2857
92	Q	A	-1.1189
93	G	A	-0.8004
94	T	A	-1.2309
95	K	A	-1.8499
96	V	A	0.0000
97	E	A	-1.2588
98	F	A	0.2418
99	K	A	-1.1552

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	-0.7953	2.506
4.5	-0.8244	2.506
5.0	-0.8566	2.506
5.5	-0.8855	2.506
6.0	-0.903	2.506
6.5	-0.9033	2.506
7.0	-0.8874	2.506
7.5	-0.8614	2.506
8.0	-0.8298	2.506
8.5	-0.7933	2.506
9.0	-0.7507	2.729