Project name: 5c75e3b5a5dd767

Chain sequence(s)	A: IVLTQSPGTLSLSPGERATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSITF
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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5c75e3b5a5dd767/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.5603
• Maximal score value: 2.9282
• Average score: -0.3525
• Total score value: -34.1883

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	I	A	2.1966
2	V	A	2.1141
3	L	A	0.0000
4	T	A	-0.3548
5	Q	A	-0.6220
6	S	A	-0.7880
7	P	A	-0.3772
8	G	A	-0.3664
9	T	A	0.1665
10	L	A	0.7503
11	S	A	0.3791
12	L	A	-0.3929
13	S	A	-1.2164
14	P	A	-1.9984
15	G	A	-2.5195
16	E	A	-3.1003
17	R	A	-3.2874
18	A	A	0.0000
19	T	A	-0.5241
20	L	A	0.0234
21	S	A	-0.9654
22	C	A	0.0000
23	R	A	-2.4001
24	A	A	0.0000
25	S	A	-0.4351
26	Q	A	-1.1428
27	S	A	-1.1910
28	V	A	0.0000
29	S	A	-0.2937
30	S	A	-0.2249
31	S	A	0.2638
32	Y	A	1.1867
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	0.2359
37	Q	A	0.0000
38	Q	A	-0.4730
39	K	A	-0.9669
40	P	A	-0.7126
41	G	A	-1.3683
42	Q	A	-1.9877
43	A	A	-1.2883
44	P	A	-1.1179
45	R	A	-1.5531
46	L	A	-0.2750
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.6709
50	G	A	0.2114
51	A	A	0.0000
52	S	A	-0.4575
53	S	A	-0.4083
54	R	A	-1.0087
55	A	A	0.0000
56	T	A	-0.3924
57	G	A	-0.7149
58	I	A	-0.8265
59	P	A	-1.1715
60	D	A	-2.3045
61	R	A	-1.9333
62	F	A	0.0000
63	S	A	-0.8283
64	G	A	0.0000
65	S	A	-0.5142
66	G	A	-1.0272
67	S	A	-1.0729
68	G	A	-1.2262
69	T	A	-1.7540
70	D	A	-2.1056
71	F	A	0.0000
72	T	A	-0.7333
73	L	A	0.0000
74	T	A	-0.7470
75	I	A	0.0000
76	S	A	-2.4762
77	R	A	-3.5603
78	L	A	0.0000
79	E	A	-2.0254
80	P	A	-1.0516
81	E	A	-1.6197
82	D	A	0.0000
83	F	A	1.3636
84	A	A	0.9511
85	V	A	1.6243
86	Y	A	0.9329
87	Y	A	0.9788
88	C	A	0.0000
89	Q	A	1.7175
90	Q	A	0.0000
91	Y	A	1.6282
92	G	A	0.6681
93	S	A	0.2918
94	S	A	1.1333
95	I	A	2.6976
96	T	A	2.6003
97	F	A	2.9282

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	-0.2049	5.3889
4.5	-0.2419	5.3889
5.0	-0.2857	5.3889
5.5	-0.3309	5.3889
6.0	-0.3725	5.3889
6.5	-0.407	5.3889
7.0	-0.4327	5.3889
7.5	-0.4516	5.3889
8.0	-0.4658	5.3888
8.5	-0.4752	5.3888
9.0	-0.479	5.3886