Project name: 25342996aded75e

Chain sequence(s)	A: DIQMTQSPSSLSASVGDRVTITCQASQDISNYLAWYQQKPGKAPELRIYDASNLETGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQQYQNLPLTFGPGTKVDIK
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/25342996aded75e/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -2.899
• Maximal score value: 1.4682
• Average score: -0.7294
• Total score value: -78.045

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	D	A	-1.9630
2	I	A	-1.6183
3	Q	A	-1.6062
4	M	A	0.0000
5	T	A	-0.6324
6	Q	A	0.0000
7	S	A	-0.6354
8	P	A	-0.6242
9	S	A	-0.8602
10	S	A	-1.2817
11	L	A	-1.0082
12	S	A	-1.2796
13	A	A	-1.2137
14	S	A	-0.8889
15	V	A	-0.0073
16	G	A	-0.7631
17	D	A	-1.7966
18	R	A	-2.3795
19	V	A	0.0000
20	T	A	-0.6521
21	I	A	0.0000
22	T	A	-0.6721
23	C	A	0.0000
24	Q	A	-2.0738
25	A	A	0.0000
26	S	A	-2.1060
27	Q	A	-2.8990
28	D	A	-2.8562
29	I	A	0.0000
30	S	A	-1.2852
31	N	A	-1.0314
32	Y	A	-0.1927
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	-0.1427
37	Q	A	0.0000
38	Q	A	-1.6946
39	K	A	-2.1127
40	P	A	-1.3553
41	G	A	-1.6485
42	K	A	-2.5430
43	A	A	-1.5853
44	P	A	-1.5435
45	E	A	-1.9178
46	L	A	-0.4338
47	R	A	-0.5691
48	I	A	0.0000
49	Y	A	-0.0695
50	D	A	-0.7195
51	A	A	0.0000
52	S	A	-0.8996
53	N	A	-0.9965
54	L	A	-0.3828
55	E	A	-0.7297
56	T	A	-0.5045
57	G	A	-0.5627
58	V	A	-0.2843
59	P	A	-0.3811
60	S	A	-0.4067
61	R	A	-0.7981
62	F	A	0.0000
63	S	A	-0.4944
64	G	A	-0.5471
65	S	A	-1.0409
66	G	A	-1.3475
67	S	A	-1.5166
68	G	A	-1.8575
69	T	A	-2.3462
70	D	A	-2.6382
71	F	A	0.0000
72	T	A	-0.7657
73	F	A	0.0000
74	T	A	-0.6120
75	I	A	0.0000
76	S	A	-1.3558
77	S	A	-1.1724
78	L	A	0.0000
79	Q	A	-0.9890
80	P	A	-1.1019
81	E	A	-1.9858
82	D	A	0.0000
83	I	A	-1.1737
84	A	A	0.0000
85	T	A	0.0000
86	Y	A	0.0000
87	Y	A	0.1579
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	Y	A	0.6756
92	Q	A	-0.5882
93	N	A	-0.5784
94	L	A	0.8844
95	P	A	0.7693
96	L	A	1.1603
97	T	A	0.6688
98	F	A	1.4682
99	G	A	0.0000
100	P	A	-0.1066
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-2.2329
104	V	A	0.0000
105	D	A	-2.0282
106	I	A	-1.0321
107	K	A	-1.7103

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	-0.3817	3.8589
4.5	-0.4521	3.8589
5.0	-0.535	3.8589
5.5	-0.6186	3.8589
6.0	-0.6925	3.8589
6.5	-0.7487	3.8589
7.0	-0.7864	3.8589
7.5	-0.8114	3.8589
8.0	-0.8283	3.8589
8.5	-0.8361	3.8588
9.0	-0.8305	3.8587